Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_n-hexane.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-30237.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= 30239. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 19-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=n-hexane) ---------------------------------------------------------------------- 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=142,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.00505 SCF Done: E(RwB97XD) = -1794.98536589 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09347 -24.86221 -24.84904 -19.27913 -14.55848 Alpha occ. eigenvalues -- -14.49536 -14.46513 -14.45739 -14.45604 -10.40845 Alpha occ. eigenvalues -- -10.40390 -10.39155 -10.38257 -10.37992 -10.36173 Alpha occ. eigenvalues -- -10.36020 -10.35532 -10.35240 -10.34675 -10.34592 Alpha occ. eigenvalues -- -10.33795 -10.33517 -10.33126 -10.32934 -10.32791 Alpha occ. eigenvalues -- -10.32542 -10.32482 -10.32439 -10.31839 -10.31834 Alpha occ. eigenvalues -- -10.29426 -8.11310 -6.06215 -6.05852 -6.05545 Alpha occ. eigenvalues -- -1.34805 -1.34007 -1.20398 -1.14620 -1.08673 Alpha occ. eigenvalues -- -1.02254 -1.01263 -0.98771 -0.98387 -0.96066 Alpha occ. eigenvalues -- -0.93241 -0.91525 -0.90300 -0.87752 -0.87069 Alpha occ. eigenvalues -- -0.86930 -0.84990 -0.83259 -0.77535 -0.75667 Alpha occ. eigenvalues -- -0.74058 -0.73940 -0.73683 -0.72584 -0.70643 Alpha occ. eigenvalues -- -0.69966 -0.68709 -0.66479 -0.65569 -0.64456 Alpha occ. eigenvalues -- -0.63916 -0.63484 -0.61732 -0.61347 -0.59491 Alpha occ. eigenvalues -- -0.59039 -0.58209 -0.57238 -0.56807 -0.56373 Alpha occ. eigenvalues -- -0.55869 -0.55108 -0.54419 -0.54068 -0.53489 Alpha occ. eigenvalues -- -0.52974 -0.52717 -0.52539 -0.52121 -0.51498 Alpha occ. eigenvalues -- -0.50523 -0.49484 -0.49159 -0.48299 -0.47915 Alpha occ. eigenvalues -- -0.46653 -0.46180 -0.45914 -0.45311 -0.45289 Alpha occ. eigenvalues -- -0.45003 -0.44838 -0.44454 -0.43847 -0.43501 Alpha occ. eigenvalues -- -0.41724 -0.41420 -0.38907 -0.38106 -0.37896 Alpha occ. eigenvalues -- -0.37633 -0.36521 -0.36006 -0.35599 -0.35041 Alpha occ. eigenvalues -- -0.34518 -0.32978 -0.30546 Alpha virt. eigenvalues -- -0.00145 0.03503 0.04783 0.05152 0.05911 Alpha virt. eigenvalues -- 0.06670 0.07743 0.11027 0.11197 0.11705 Alpha virt. eigenvalues -- 0.15059 0.15626 0.16928 0.17797 0.18281 Alpha virt. eigenvalues -- 0.19206 0.19637 0.20072 0.20690 0.21718 Alpha virt. eigenvalues -- 0.21882 0.22355 0.22525 0.22875 0.23941 Alpha virt. eigenvalues -- 0.24312 0.24466 0.24808 0.25583 0.26002 Alpha virt. eigenvalues -- 0.26213 0.26818 0.27486 0.28095 0.28427 Alpha virt. eigenvalues -- 0.28929 0.29281 0.29578 0.30855 0.31816 Alpha virt. eigenvalues -- 0.32441 0.32615 0.33165 0.34272 0.34786 Alpha virt. eigenvalues -- 0.36322 0.37224 0.37682 0.37805 0.39427 Alpha virt. eigenvalues -- 0.40325 0.40870 0.41777 0.42726 0.44078 Alpha virt. eigenvalues -- 0.44933 0.45397 0.46107 0.47670 0.48184 Alpha virt. eigenvalues -- 0.50832 0.51288 0.51671 0.52620 0.55774 Alpha virt. eigenvalues -- 0.56108 0.57374 0.57762 0.58325 0.59279 Alpha virt. eigenvalues -- 0.59415 0.59617 0.60086 0.60765 0.61682 Alpha virt. eigenvalues -- 0.61835 0.62369 0.62548 0.62711 0.63937 Alpha virt. eigenvalues -- 0.64148 0.64983 0.65158 0.65787 0.65946 Alpha virt. eigenvalues -- 0.66066 0.66597 0.67064 0.67399 0.68062 Alpha virt. eigenvalues -- 0.68699 0.68713 0.69457 0.69782 0.70642 Alpha virt. eigenvalues -- 0.71354 0.72412 0.72867 0.73282 0.73579 Alpha virt. eigenvalues -- 0.74061 0.74191 0.74444 0.74514 0.75606 Alpha virt. eigenvalues -- 0.76313 0.77630 0.78855 0.79444 0.80243 Alpha virt. eigenvalues -- 0.80792 0.81239 0.82286 0.82592 0.83548 Alpha virt. eigenvalues -- 0.84463 0.84941 0.85957 0.86291 0.86631 Alpha virt. eigenvalues -- 0.86880 0.87441 0.87557 0.88409 0.89032 Alpha virt. eigenvalues -- 0.89477 0.90238 0.90342 0.90840 0.91295 Alpha virt. eigenvalues -- 0.91804 0.92108 0.92644 0.93457 0.94015 Alpha virt. eigenvalues -- 0.94580 0.95211 0.95854 0.96014 0.96134 Alpha virt. eigenvalues -- 0.96704 0.97163 0.97785 0.98358 0.98995 Alpha virt. eigenvalues -- 1.00020 1.01238 1.01630 1.02554 1.03360 Alpha virt. eigenvalues -- 1.03487 1.04377 1.05883 1.06026 1.06549 Alpha virt. eigenvalues -- 1.07285 1.07683 1.08105 1.09606 1.10217 Alpha virt. eigenvalues -- 1.11690 1.12334 1.12896 1.15046 1.16494 Alpha virt. eigenvalues -- 1.17771 1.19369 1.20326 1.21107 1.21688 Alpha virt. eigenvalues -- 1.23095 1.23431 1.24467 1.24735 1.25686 Alpha virt. eigenvalues -- 1.26739 1.27379 1.28956 1.29595 1.30047 Alpha virt. eigenvalues -- 1.30836 1.30950 1.31926 1.33408 1.34802 Alpha virt. eigenvalues -- 1.35682 1.36667 1.37145 1.39004 1.39473 Alpha virt. eigenvalues -- 1.40027 1.40782 1.42502 1.43163 1.43889 Alpha virt. eigenvalues -- 1.44589 1.45135 1.45277 1.45893 1.46102 Alpha virt. eigenvalues -- 1.46449 1.46858 1.47552 1.48087 1.49282 Alpha virt. eigenvalues -- 1.50839 1.51125 1.51540 1.52364 1.53323 Alpha virt. eigenvalues -- 1.54018 1.55530 1.56406 1.57081 1.58248 Alpha virt. eigenvalues -- 1.59822 1.59884 1.60727 1.61435 1.62901 Alpha virt. eigenvalues -- 1.65116 1.66891 1.68404 1.70618 1.71040 Alpha virt. eigenvalues -- 1.72481 1.73531 1.75563 1.76797 1.78380 Alpha virt. eigenvalues -- 1.80051 1.81129 1.82821 1.83342 1.83793 Alpha virt. eigenvalues -- 1.84413 1.85010 1.85711 1.86563 1.87622 Alpha virt. eigenvalues -- 1.88345 1.88673 1.89028 1.89664 1.90048 Alpha virt. eigenvalues -- 1.90178 1.91178 1.92896 1.93580 1.94169 Alpha virt. eigenvalues -- 1.95241 1.96555 1.97003 1.97978 1.99451 Alpha virt. eigenvalues -- 1.99771 2.00500 2.00757 2.01446 2.01671 Alpha virt. eigenvalues -- 2.02170 2.02339 2.03224 2.03966 2.04750 Alpha virt. eigenvalues -- 2.05215 2.06064 2.06281 2.06679 2.08119 Alpha virt. eigenvalues -- 2.08879 2.09099 2.10459 2.11970 2.13324 Alpha virt. eigenvalues -- 2.13610 2.14384 2.14625 2.15112 2.16425 Alpha virt. eigenvalues -- 2.17042 2.17747 2.18559 2.19040 2.19989 Alpha virt. eigenvalues -- 2.20497 2.21095 2.22952 2.23590 2.24308 Alpha virt. eigenvalues -- 2.26107 2.26816 2.28927 2.29897 2.30705 Alpha virt. eigenvalues -- 2.31745 2.32595 2.32848 2.33610 2.34158 Alpha virt. eigenvalues -- 2.35373 2.35596 2.36098 2.36725 2.37570 Alpha virt. eigenvalues -- 2.38124 2.39098 2.39347 2.40823 2.41232 Alpha virt. eigenvalues -- 2.43234 2.43557 2.43816 2.45282 2.45856 Alpha virt. eigenvalues -- 2.47099 2.48105 2.48319 2.49227 2.49625 Alpha virt. eigenvalues -- 2.50502 2.52300 2.53449 2.53917 2.54746 Alpha virt. eigenvalues -- 2.55965 2.57043 2.57159 2.58102 2.58530 Alpha virt. eigenvalues -- 2.59081 2.60618 2.61773 2.62135 2.63668 Alpha virt. eigenvalues -- 2.64601 2.65538 2.66035 2.66316 2.66753 Alpha virt. eigenvalues -- 2.67045 2.67744 2.68245 2.69468 2.69950 Alpha virt. eigenvalues -- 2.70168 2.72296 2.73123 2.74140 2.74289 Alpha virt. eigenvalues -- 2.75341 2.76842 2.77431 2.77877 2.78284 Alpha virt. eigenvalues -- 2.80159 2.81427 2.83113 2.83866 2.84391 Alpha virt. eigenvalues -- 2.85277 2.86505 2.87774 2.88478 2.90934 Alpha virt. eigenvalues -- 2.91491 2.92303 2.92917 2.94623 2.97158 Alpha virt. eigenvalues -- 2.97978 2.99815 2.99873 3.01825 3.03278 Alpha virt. eigenvalues -- 3.05489 3.06243 3.10099 3.13182 3.13608 Alpha virt. eigenvalues -- 3.14264 3.15347 3.17421 3.18810 3.21228 Alpha virt. eigenvalues -- 3.22098 3.26455 3.27670 3.27958 3.28271 Alpha virt. eigenvalues -- 3.32620 3.33984 3.35256 3.39132 3.40229 Alpha virt. eigenvalues -- 3.44303 3.44886 3.47354 3.48739 3.54435 Alpha virt. eigenvalues -- 3.55242 3.55996 3.56489 3.58575 3.60687 Alpha virt. eigenvalues -- 3.62538 3.64793 3.65708 3.87016 3.89144 Alpha virt. eigenvalues -- 3.92812 4.04411 4.11860 4.14844 4.17057 Alpha virt. eigenvalues -- 4.17328 4.18698 4.22678 4.23798 4.24066 Alpha virt. eigenvalues -- 4.26177 4.27934 4.31775 4.36636 4.40609 Alpha virt. eigenvalues -- 4.45283 4.45500 4.50207 4.51261 4.52546 Alpha virt. eigenvalues -- 4.52841 4.57129 4.61107 4.68866 4.72538 Alpha virt. eigenvalues -- 4.72683 4.84886 4.94848 4.99854 5.40760 Alpha virt. eigenvalues -- 5.80342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.365859 -0.000074 -0.000000 0.000013 0.000034 -0.083523 2 F -0.000074 9.114090 -0.000001 0.000014 -0.001049 -0.000000 3 F -0.000000 -0.000001 9.082171 0.000000 -0.000000 -0.000000 4 O 0.000013 0.000014 0.000000 8.211148 -0.004881 0.003399 5 N 0.000034 -0.001049 -0.000000 -0.004881 6.744778 0.000016 6 N -0.083523 -0.000000 -0.000000 0.003399 0.000016 6.845557 7 N -0.000002 -0.000005 -0.000000 -0.014373 0.269023 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.076760 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002444 0.000883 0.000000 0.228783 -0.041453 -0.002995 11 C -0.060513 -0.005637 -0.000000 -0.063501 0.003586 -0.063346 12 C 0.002638 -0.001875 -0.000000 -0.043318 0.236758 -0.003844 13 C -0.000191 -0.057962 0.000027 -0.056527 -0.010976 0.000058 14 C 0.002942 0.000084 -0.000000 -0.002594 -0.000081 -0.005309 15 C 0.303241 -0.000024 0.000000 -0.003283 0.000352 0.459144 16 C -0.000063 0.269017 0.003227 0.002980 -0.000224 -0.000002 17 C 0.000004 0.002838 0.003097 -0.006064 0.000658 0.000002 18 C -0.083498 -0.000000 -0.000000 0.000308 -0.000004 0.440435 19 C -0.000001 -0.037427 -0.036323 -0.000047 -0.000020 0.000000 20 C -0.000000 -0.000028 -0.039999 0.001000 0.000005 0.000000 21 C -0.000002 0.000373 0.000000 -0.000179 0.384921 -0.000000 22 C 0.315610 0.000000 0.000000 -0.000012 -0.000001 -0.110136 23 C -0.000000 0.002510 0.288162 -0.000015 0.000019 0.000000 24 C 0.003041 0.000000 -0.000000 0.000023 -0.000000 -0.067964 25 C 0.000000 -0.000001 0.000000 0.000174 -0.113535 -0.000000 26 C 0.000205 0.000000 0.000000 0.000000 0.000000 0.004436 27 C 0.000146 -0.000000 0.000000 -0.000115 0.000000 -0.006484 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000110 29 C 0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000808 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001235 0.012195 0.000000 0.003087 -0.000010 0.003750 33 H -0.001675 0.000169 0.000000 -0.000445 -0.035585 0.002249 34 H 0.001715 0.010894 0.000000 0.003407 -0.033307 0.000187 35 H 0.000206 -0.000001 -0.000000 0.007116 -0.000002 0.006708 36 H -0.000159 0.000005 0.000000 -0.000400 -0.000001 0.000234 37 H 0.000932 -0.000000 0.000000 0.000205 0.000001 -0.000310 38 H 0.000010 0.000001 0.000000 0.292983 -0.007372 0.000007 39 H 0.000000 -0.000018 -0.000019 0.019958 0.000043 -0.000000 40 H 0.000000 -0.000603 -0.001571 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000997 0.000003 -0.000001 -0.000000 42 H -0.000001 0.001371 -0.000000 0.000000 -0.043068 -0.000000 43 H -0.028523 0.000000 -0.000000 -0.000000 0.000000 0.003736 44 H 0.000000 -0.000000 0.000000 0.000003 0.004682 -0.000000 45 H -0.000020 0.000000 0.000000 0.000000 -0.000000 0.000011 46 H 0.000105 -0.000000 -0.000000 0.000505 -0.000000 0.015335 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002444 -0.060513 0.002638 2 F -0.000005 0.000012 0.000000 0.000883 -0.005637 -0.001875 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014373 -0.000011 -0.000000 0.228783 -0.063501 -0.043318 5 N 0.269023 -0.076760 0.000000 -0.041453 0.003586 0.236758 6 N 0.000002 0.000000 -0.000000 -0.002995 -0.063346 -0.003844 7 N 6.816643 -0.063685 -0.000000 -0.000429 0.000051 -0.055292 8 N -0.063685 6.712157 0.000000 -0.000130 0.000000 0.005171 9 N -0.000000 0.000000 6.675082 -0.000000 0.000000 0.000000 10 C -0.000429 -0.000130 -0.000000 4.913267 0.354416 0.338947 11 C 0.000051 0.000000 0.000000 0.354416 5.120745 -0.051515 12 C -0.055292 0.005171 0.000000 0.338947 -0.051515 5.028350 13 C -0.001063 -0.000644 -0.000000 0.282459 -0.067094 -0.068040 14 C -0.000001 -0.000000 -0.000000 -0.043809 0.353953 0.004921 15 C -0.000017 0.000000 0.000000 -0.040411 0.320228 -0.007789 16 C 0.000027 -0.000177 0.000000 -0.049821 0.000152 -0.004970 17 C 0.000794 -0.000129 -0.000000 -0.040882 -0.003386 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-0.000000 -0.000000 0.000000 0.000116 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 -0.000089 -0.000000 -0.000000 0.000000 0.000000 43 H 0.478191 -0.000000 0.001874 -0.000008 -0.000001 0.000000 44 H -0.000000 0.502180 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001874 -0.000000 0.551216 -0.000122 -0.003854 0.000014 46 H -0.000008 -0.000000 -0.000122 0.512278 0.000012 -0.003644 47 H -0.000001 0.000000 -0.003854 0.000012 0.521647 -0.000124 48 H 0.000000 0.000000 0.000014 -0.003644 -0.000124 0.520479 Mulliken charges: 1 1 S 0.265205 2 F -0.309752 3 F -0.297774 4 O -0.579347 5 N -0.276547 6 N -0.442040 7 N -0.321080 8 N -0.486631 9 N -0.487779 10 C 0.246619 11 C -0.130999 12 C -0.104072 13 C -0.006446 14 C -0.357562 15 C 0.046390 16 C 0.334975 17 C -0.145099 18 C 0.251167 19 C -0.244012 20 C -0.188930 21 C 0.260997 22 C -0.382622 23 C 0.373210 24 C 0.068709 25 C 0.206424 26 C -0.154703 27 C -0.145768 28 C -0.119987 29 C -0.115555 30 C 0.054138 31 C 0.255910 32 H 0.140304 33 H 0.186130 34 H 0.163670 35 H 0.165124 36 H 0.132037 37 H 0.133521 38 H 0.347049 39 H 0.158479 40 H 0.172650 41 H 0.159657 42 H 0.185362 43 H 0.185125 44 H 0.167210 45 H 0.139367 46 H 0.168796 47 H 0.163707 48 H 0.164775 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.265205 2 F -0.309752 3 F -0.297774 4 O -0.232298 5 N -0.276547 6 N -0.442040 7 N -0.321080 8 N -0.486631 9 N -0.487779 10 C 0.246619 11 C 0.009306 12 C 0.245728 13 C -0.006446 14 C 0.073120 15 C 0.046390 16 C 0.334975 17 C 0.013380 18 C 0.251167 19 C -0.071362 20 C -0.029273 21 C 0.446359 22 C -0.197497 23 C 0.373210 24 C 0.068709 25 C 0.373634 26 C -0.015336 27 C 0.023028 28 C 0.043720 29 C 0.049220 30 C 0.054138 31 C 0.255910 Electronic spatial extent (au): = 17229.7698 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4127 Y= -2.8998 Z= 4.2084 Tot= 6.7522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.4689 YY= -189.2043 ZZ= -167.5295 XY= -4.9465 XZ= 23.7472 YZ= -5.5401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4013 YY= 10.8633 ZZ= 32.5381 XY= -4.9465 XZ= 23.7472 YZ= -5.5401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -530.9227 YYY= 16.8458 ZZZ= -46.1352 XYY= 8.5841 XXY= -140.1045 XXZ= 197.6479 XZZ= -29.3414 YZZ= 15.5884 YYZ= -36.2620 XYZ= 20.3368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24611.4247 YYYY= -2838.7286 ZZZZ= -1940.8425 XXXY= -641.4084 XXXZ= 1481.2783 YYYX= 358.1138 YYYZ= 96.1410 ZZZX= 32.4040 ZZZY= 180.8886 XXYY= -3827.3346 XXZZ= -3352.7617 YYZZ= -792.2972 XXYZ= 93.8083 YYXZ= 54.5074 ZZXY= -25.6317 N-N= 3.106675859423D+03 E-N=-1.041400693934D+04 KE= 1.781682138373D+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 0.000437468 0.000198344 -0.000553903 2 9 -0.000129490 -0.000023739 -0.000611706 3 9 -0.001082768 -0.000108185 -0.000271395 4 8 0.000556591 0.000532497 -0.000701848 5 7 -0.000954729 0.000412761 0.000396471 6 7 0.000332441 0.000098572 -0.000702615 7 7 -0.000417602 0.000599474 0.000173477 8 7 -0.000161681 0.000520907 -0.000485312 9 7 0.000425127 0.000150499 -0.000196774 10 6 -0.000557603 -0.000321427 0.000870315 11 6 -0.000234256 -0.000006927 0.000236096 12 6 0.000139369 -0.000534335 0.000363116 13 6 0.000112321 0.000049441 -0.000197105 14 6 -0.000079450 -0.000015310 0.000195744 15 6 -0.000803482 -0.000321586 0.000893456 16 6 0.000128703 -0.000126846 0.000728870 17 6 0.000288631 0.000002710 0.000084261 18 6 0.000068752 -0.000044911 0.000356396 19 6 -0.000349151 -0.000028637 0.000026741 20 6 -0.000466798 0.000044052 -0.000383459 21 6 0.000847601 -0.001952563 0.001228307 22 6 0.000101543 -0.000039910 0.000036901 23 6 0.001609071 0.000123443 0.000459078 24 6 -0.000184441 0.000031186 0.000035747 25 6 0.000550539 0.000675407 -0.001379990 26 6 0.000184937 -0.000271359 0.000545085 27 6 0.000102682 0.000003124 -0.000047784 28 6 0.000632238 -0.000039311 0.000304274 29 6 -0.000026658 0.000372509 -0.000962912 30 6 -0.000297852 -0.000102098 0.000143796 31 6 -0.000745995 -0.000232069 0.000283113 32 1 0.000183680 0.000002245 -0.000216277 33 1 -0.000148822 0.000155575 0.000178260 34 1 0.000100204 0.000189106 -0.000125113 35 1 -0.000059867 -0.000226889 -0.000175105 36 1 0.000063255 -0.000019024 -0.000022284 37 1 -0.000054134 0.000050926 -0.000003530 38 1 -0.000274890 -0.000071946 -0.000236567 39 1 -0.000278341 0.000074128 -0.000167929 40 1 0.000030250 -0.000011091 0.000108481 41 1 0.000144576 0.000022540 -0.000103098 42 1 0.000145072 -0.000005692 0.000019479 43 1 -0.000018412 -0.000073854 0.000130313 44 1 0.000034994 0.000036274 -0.000125903 45 1 0.000109303 0.000141092 -0.000132267 46 1 0.000375494 0.000217698 -0.000194499 47 1 -0.000170461 -0.000097282 0.000194060 48 1 -0.000207958 -0.000029525 0.000005540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952563 RMS 0.000429246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001643056 RMS 0.000276690 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00292 0.00344 0.00680 Eigenvalues --- 0.01062 0.01090 0.01241 0.01383 0.01610 Eigenvalues --- 0.01610 0.01651 0.01689 0.01710 0.01789 Eigenvalues --- 0.02001 0.02100 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02190 0.02190 0.02193 0.02205 Eigenvalues --- 0.02216 0.02219 0.02240 0.02245 0.02250 Eigenvalues --- 0.02274 0.02276 0.02279 0.02291 0.02387 Eigenvalues --- 0.02485 0.02537 0.02569 0.03808 0.04422 Eigenvalues --- 0.04777 0.04988 0.05427 0.05635 0.05698 Eigenvalues --- 0.05787 0.06239 0.06920 0.09251 0.12646 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16533 Eigenvalues --- 0.16863 0.16981 0.18217 0.22000 0.22007 Eigenvalues --- 0.22377 0.22970 0.23130 0.23505 0.23683 Eigenvalues --- 0.23937 0.24000 0.24617 0.24778 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26873 0.27762 0.28891 Eigenvalues --- 0.29249 0.30076 0.31709 0.33103 0.34294 Eigenvalues --- 0.34504 0.34510 0.34587 0.34778 0.34882 Eigenvalues --- 0.35094 0.35407 0.35485 0.35494 0.35526 Eigenvalues --- 0.35613 0.35625 0.35715 0.35930 0.35980 Eigenvalues --- 0.36033 0.38561 0.40111 0.41943 0.42545 Eigenvalues --- 0.43044 0.43268 0.45110 0.45753 0.45800 Eigenvalues --- 0.46788 0.46868 0.47440 0.47498 0.47605 Eigenvalues --- 0.47793 0.48067 0.48251 0.49440 0.51675 Eigenvalues --- 0.52928 0.53969 0.54812 0.57770 0.58409 Eigenvalues --- 0.61337 0.65797 1.28240 RFO step: Lambda=-1.26869768D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03700250 RMS(Int)= 0.00037990 Iteration 2 RMS(Cart)= 0.00069123 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00037 0.00000 -0.00118 -0.00118 3.30278 R2 3.24638 -0.00031 0.00000 -0.00111 -0.00111 3.24528 R3 2.56060 -0.00062 0.00000 -0.00114 -0.00114 2.55946 R4 2.52750 0.00112 0.00000 0.00194 0.00194 2.52944 R5 2.65149 0.00105 0.00000 0.00232 0.00232 2.65380 R6 1.83721 -0.00000 0.00000 -0.00001 -0.00001 1.83721 R7 2.55584 0.00080 0.00000 0.00130 0.00130 2.55714 R8 2.73556 0.00025 0.00000 0.00065 0.00065 2.73622 R9 2.53819 -0.00101 0.00000 -0.00186 -0.00186 2.53633 R10 2.44617 0.00102 0.00000 0.00158 0.00158 2.44774 R11 2.60405 0.00070 0.00000 0.00151 0.00151 2.60555 R12 2.49908 -0.00037 0.00000 -0.00063 -0.00063 2.49845 R13 2.49408 0.00164 0.00000 0.00275 0.00275 2.49683 R14 2.55890 0.00069 0.00000 0.00141 0.00141 2.56031 R15 2.19080 0.00049 0.00000 0.00038 0.00038 2.19118 R16 2.94671 0.00032 0.00000 0.00117 0.00117 2.94789 R17 2.92662 0.00025 0.00000 0.00091 0.00091 2.92753 R18 2.90230 0.00006 0.00000 0.00020 0.00020 2.90251 R19 2.89486 0.00013 0.00000 0.00044 0.00044 2.89530 R20 2.84680 0.00034 0.00000 0.00107 0.00107 2.84787 R21 2.06837 -0.00026 0.00000 -0.00076 -0.00076 2.06760 R22 2.06351 -0.00010 0.00000 -0.00027 -0.00027 2.06324 R23 2.05867 -0.00021 0.00000 -0.00060 -0.00060 2.05807 R24 2.63214 0.00017 0.00000 0.00037 0.00037 2.63251 R25 2.63539 0.00029 0.00000 0.00063 0.00063 2.63602 R26 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 R27 2.06488 -0.00005 0.00000 -0.00013 -0.00013 2.06475 R28 2.06478 -0.00006 0.00000 -0.00019 -0.00019 2.06460 R29 2.61437 0.00004 0.00000 0.00008 0.00008 2.61445 R30 2.62676 0.00010 0.00000 0.00023 0.00023 2.62699 R31 2.04691 -0.00005 0.00000 -0.00014 -0.00014 2.04677 R32 2.58391 -0.00006 0.00000 -0.00018 -0.00018 2.58374 R33 2.78823 0.00022 0.00000 0.00063 0.00063 2.78886 R34 2.61980 0.00003 0.00000 0.00004 0.00004 2.61985 R35 2.04529 0.00006 0.00000 0.00017 0.00017 2.04547 R36 2.61784 0.00006 0.00000 0.00012 0.00012 2.61795 R37 2.04672 0.00005 0.00000 0.00014 0.00014 2.04687 R38 2.04190 -0.00004 0.00000 -0.00010 -0.00010 2.04180 R39 2.04029 0.00009 0.00000 0.00025 0.00025 2.04054 R40 2.64413 0.00047 0.00000 0.00103 0.00103 2.64516 R41 2.64447 0.00061 0.00000 0.00133 0.00133 2.64580 R42 2.04113 0.00011 0.00000 0.00032 0.00032 2.04145 R43 2.61823 -0.00008 0.00000 -0.00017 -0.00017 2.61807 R44 2.05019 -0.00018 0.00000 -0.00050 -0.00050 2.04969 R45 2.61914 -0.00016 0.00000 -0.00033 -0.00033 2.61881 R46 2.04829 -0.00021 0.00000 -0.00058 -0.00058 2.04771 R47 2.64374 0.00043 0.00000 0.00093 0.00093 2.64467 R48 2.04881 -0.00004 0.00000 -0.00010 -0.00010 2.04870 R49 2.64303 0.00027 0.00000 0.00059 0.00059 2.64362 R50 2.04895 -0.00002 0.00000 -0.00006 -0.00006 2.04889 R51 2.71402 -0.00034 0.00000 -0.00084 -0.00084 2.71318 A1 1.55845 0.00050 0.00000 0.00154 0.00154 1.55999 A2 1.87784 0.00007 0.00000 0.00041 0.00041 1.87826 A3 2.09540 0.00004 0.00000 0.00044 0.00043 2.09584 A4 1.90896 0.00027 0.00000 0.00088 0.00087 1.90983 A5 2.27108 -0.00031 0.00000 -0.00099 -0.00099 2.27009 A6 1.95549 -0.00022 0.00000 -0.00031 -0.00030 1.95518 A7 1.78950 0.00069 0.00000 0.00238 0.00238 1.79187 A8 1.78867 0.00058 0.00000 0.00326 0.00326 1.79193 A9 1.87492 0.00024 0.00000 0.00234 0.00233 1.87726 A10 1.90145 0.00002 0.00000 0.00067 0.00067 1.90212 A11 1.93076 -0.00021 0.00000 -0.00209 -0.00209 1.92867 A12 1.92493 -0.00011 0.00000 -0.00009 -0.00009 1.92483 A13 1.90748 -0.00008 0.00000 -0.00091 -0.00091 1.90657 A14 1.92378 0.00014 0.00000 0.00012 0.00012 1.92390 A15 1.94117 0.00010 0.00000 0.00171 0.00171 1.94287 A16 1.95599 0.00016 0.00000 0.00283 0.00282 1.95882 A17 1.85677 -0.00006 0.00000 -0.00126 -0.00126 1.85551 A18 1.92366 -0.00004 0.00000 0.00117 0.00116 1.92483 A19 1.90601 -0.00015 0.00000 -0.00357 -0.00356 1.90244 A20 1.87740 -0.00003 0.00000 -0.00129 -0.00129 1.87612 A21 1.93398 -0.00009 0.00000 -0.00033 -0.00033 1.93366 A22 1.89845 -0.00015 0.00000 -0.00174 -0.00174 1.89670 A23 1.88031 0.00001 0.00000 -0.00024 -0.00024 1.88007 A24 1.89405 0.00024 0.00000 0.00210 0.00210 1.89615 A25 1.94716 0.00007 0.00000 0.00090 0.00090 1.94806 A26 1.90931 -0.00009 0.00000 -0.00080 -0.00080 1.90851 A27 2.14859 -0.00021 0.00000 -0.00086 -0.00086 2.14773 A28 2.10376 0.00019 0.00000 0.00072 0.00072 2.10448 A29 2.03083 0.00002 0.00000 0.00014 0.00014 2.03097 A30 1.91742 0.00044 0.00000 0.00307 0.00307 1.92049 A31 1.92912 -0.00000 0.00000 -0.00018 -0.00018 1.92894 A32 1.92044 -0.00010 0.00000 -0.00081 -0.00081 1.91963 A33 1.90273 -0.00019 0.00000 -0.00085 -0.00085 1.90188 A34 1.89941 -0.00013 0.00000 -0.00049 -0.00049 1.89892 A35 1.89425 -0.00002 0.00000 -0.00080 -0.00080 1.89345 A36 1.98608 -0.00030 0.00000 -0.00093 -0.00093 1.98515 A37 2.11604 -0.00007 0.00000 -0.00040 -0.00040 2.11563 A38 2.18106 0.00037 0.00000 0.00134 0.00133 2.18239 A39 2.08232 -0.00005 0.00000 -0.00019 -0.00019 2.08213 A40 2.04158 0.00004 0.00000 0.00016 0.00016 2.04174 A41 2.15927 0.00001 0.00000 0.00004 0.00004 2.15931 A42 2.13214 0.00000 0.00000 0.00010 0.00010 2.13223 A43 2.05324 0.00032 0.00000 0.00199 0.00199 2.05523 A44 2.09778 -0.00033 0.00000 -0.00207 -0.00207 2.09571 A45 2.00225 0.00006 0.00000 0.00029 0.00029 2.00254 A46 2.06900 0.00059 0.00000 0.00237 0.00237 2.07136 A47 2.21183 -0.00065 0.00000 -0.00262 -0.00262 2.20921 A48 2.04817 -0.00015 0.00000 -0.00069 -0.00069 2.04748 A49 2.11288 -0.00002 0.00000 -0.00026 -0.00026 2.11262 A50 2.12214 0.00017 0.00000 0.00095 0.00095 2.12309 A51 2.06896 -0.00021 0.00000 -0.00089 -0.00089 2.06807 A52 2.12213 -0.00007 0.00000 -0.00064 -0.00064 2.12148 A53 2.09210 0.00028 0.00000 0.00153 0.00153 2.09363 A54 1.93071 -0.00062 0.00000 -0.00260 -0.00260 1.92811 A55 2.13981 0.00020 0.00000 0.00062 0.00062 2.14042 A56 2.21266 0.00042 0.00000 0.00198 0.00198 2.21465 A57 1.92247 -0.00004 0.00000 -0.00058 -0.00059 1.92189 A58 2.11293 -0.00010 0.00000 -0.00043 -0.00043 2.11249 A59 2.24770 0.00014 0.00000 0.00102 0.00102 2.24872 A60 2.06983 -0.00012 0.00000 -0.00048 -0.00048 2.06935 A61 2.08636 -0.00021 0.00000 -0.00082 -0.00082 2.08554 A62 2.12700 0.00033 0.00000 0.00130 0.00130 2.12830 A63 2.12525 -0.00059 0.00000 -0.00238 -0.00238 2.12287 A64 2.08022 0.00056 0.00000 0.00220 0.00220 2.08241 A65 2.07772 0.00003 0.00000 0.00018 0.00018 2.07790 A66 2.00675 -0.00093 0.00000 -0.00386 -0.00386 2.00289 A67 2.12263 0.00039 0.00000 0.00147 0.00147 2.12411 A68 2.15379 0.00054 0.00000 0.00238 0.00238 2.15617 A69 2.10748 -0.00006 0.00000 -0.00021 -0.00021 2.10728 A70 2.09977 0.00015 0.00000 0.00088 0.00088 2.10065 A71 2.07583 -0.00009 0.00000 -0.00066 -0.00066 2.07518 A72 2.10492 0.00017 0.00000 0.00080 0.00080 2.10572 A73 2.07236 0.00035 0.00000 0.00230 0.00230 2.07466 A74 2.10590 -0.00052 0.00000 -0.00310 -0.00310 2.10280 A75 2.09066 -0.00024 0.00000 -0.00104 -0.00104 2.08963 A76 2.10245 -0.00016 0.00000 -0.00123 -0.00123 2.10122 A77 2.09006 0.00040 0.00000 0.00227 0.00227 2.09232 A78 2.09290 -0.00044 0.00000 -0.00196 -0.00196 2.09095 A79 2.10093 0.00000 0.00000 -0.00036 -0.00036 2.10057 A80 2.08936 0.00043 0.00000 0.00232 0.00232 2.09167 A81 2.09263 0.00055 0.00000 0.00223 0.00223 2.09486 A82 2.09353 -0.00019 0.00000 -0.00078 -0.00078 2.09275 A83 2.09702 -0.00036 0.00000 -0.00145 -0.00145 2.09557 A84 3.14024 0.00000 0.00000 0.00006 0.00006 3.14030 A85 3.14086 -0.00000 0.00000 -0.00030 -0.00030 3.14057 D1 0.00697 -0.00002 0.00000 -0.00031 -0.00031 0.00667 D2 -3.13308 -0.00009 0.00000 -0.00593 -0.00592 -3.13900 D3 -0.00645 0.00003 0.00000 0.00165 0.00165 -0.00480 D4 3.12260 0.00003 0.00000 0.00139 0.00139 3.12399 D5 -2.81356 -0.00024 0.00000 -0.01375 -0.01375 -2.82731 D6 -0.72837 -0.00023 0.00000 -0.01215 -0.01215 -0.74052 D7 1.38894 -0.00018 0.00000 -0.01288 -0.01288 1.37606 D8 3.03445 -0.00004 0.00000 -0.00060 -0.00061 3.03384 D9 0.01316 -0.00005 0.00000 -0.00300 -0.00301 0.01016 D10 -1.03732 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0.00000 -0.01244 -0.01244 -2.97728 D47 1.21356 -0.00003 0.00000 -0.01339 -0.01339 1.20017 D48 -3.04800 -0.00008 0.00000 -0.04035 -0.04034 -3.08834 D49 0.09296 -0.00007 0.00000 -0.04022 -0.04022 0.05273 D50 1.17427 -0.00020 0.00000 -0.04140 -0.04140 1.13287 D51 -1.96796 -0.00020 0.00000 -0.04128 -0.04128 -2.00924 D52 -0.94395 -0.00010 0.00000 -0.04078 -0.04078 -0.98473 D53 2.19701 -0.00010 0.00000 -0.04066 -0.04066 2.15635 D54 1.11582 0.00013 0.00000 0.00462 0.00462 1.12044 D55 -0.98463 0.00008 0.00000 0.00380 0.00380 -0.98083 D56 -3.07650 0.00017 0.00000 0.00543 0.00543 -3.07106 D57 -1.06457 -0.00013 0.00000 -0.00113 -0.00113 -1.06570 D58 3.11816 -0.00017 0.00000 -0.00194 -0.00194 3.11622 D59 1.02630 -0.00008 0.00000 -0.00031 -0.00031 1.02599 D60 -3.12340 0.00002 0.00000 0.00190 0.00190 -3.12150 D61 1.05933 -0.00002 0.00000 0.00108 0.00108 1.06041 D62 -1.03253 0.00007 0.00000 0.00271 0.00271 -1.02982 D63 1.92321 -0.00001 0.00000 0.00389 0.00389 1.92711 D64 -1.21666 -0.00009 0.00000 -0.00238 -0.00239 -1.21905 D65 -2.18808 0.00020 0.00000 0.00904 0.00904 -2.17904 D66 0.95523 0.00012 0.00000 0.00276 0.00276 0.95799 D67 -0.11171 -0.00001 0.00000 0.00463 0.00463 -0.10708 D68 3.03160 -0.00009 0.00000 -0.00164 -0.00164 3.02995 D69 0.00127 -0.00007 0.00000 -0.00290 -0.00290 -0.00164 D70 3.13598 -0.00001 0.00000 -0.00045 -0.00045 3.13553 D71 -3.13971 -0.00007 0.00000 -0.00302 -0.00302 3.14045 D72 -0.00500 -0.00001 0.00000 -0.00057 -0.00057 -0.00557 D73 -3.13832 0.00001 0.00000 0.00061 0.00061 -3.13771 D74 0.01189 -0.00004 0.00000 -0.00173 -0.00173 0.01016 D75 0.00268 0.00001 0.00000 0.00073 0.00073 0.00340 D76 -3.13030 -0.00003 0.00000 -0.00161 -0.00161 -3.13192 D77 3.13809 0.00006 0.00000 0.00269 0.00269 3.14077 D78 -0.00155 0.00005 0.00000 0.00208 0.00208 0.00053 D79 0.00323 0.00001 0.00000 0.00028 0.00028 0.00351 D80 -3.13641 -0.00001 0.00000 -0.00032 -0.00032 -3.13673 D81 0.00120 -0.00001 0.00000 -0.00061 -0.00061 0.00059 D82 -3.14144 -0.00001 0.00000 -0.00050 -0.00050 3.14125 D83 3.13397 0.00004 0.00000 0.00180 0.00180 3.13577 D84 -0.00867 0.00004 0.00000 0.00192 0.00191 -0.00676 D85 0.00502 -0.00005 0.00000 -0.00268 -0.00268 0.00234 D86 -3.12278 -0.00004 0.00000 -0.00239 -0.00238 -3.12517 D87 3.13044 0.00000 0.00000 0.00025 0.00025 3.13068 D88 0.00263 0.00001 0.00000 0.00055 0.00055 0.00318 D89 -2.94443 0.00003 0.00000 0.00269 0.00269 -2.94173 D90 0.19943 0.00004 0.00000 0.00309 0.00309 0.20253 D91 0.21389 -0.00001 0.00000 -0.00032 -0.00032 0.21357 D92 -2.92543 -0.00000 0.00000 0.00008 0.00008 -2.92535 D93 3.14106 0.00001 0.00000 0.00043 0.00043 3.14149 D94 0.00103 -0.00000 0.00000 -0.00014 -0.00014 0.00089 D95 -0.00250 0.00002 0.00000 0.00104 0.00104 -0.00146 D96 3.14066 0.00001 0.00000 0.00047 0.00047 3.14113 D97 3.14002 -0.00001 0.00000 -0.00028 -0.00028 3.13975 D98 -0.00315 0.00001 0.00000 0.00030 0.00030 -0.00285 D99 -0.00054 -0.00001 0.00000 -0.00039 -0.00039 -0.00093 D100 3.13947 0.00000 0.00000 0.00019 0.00019 3.13966 D101 -3.12909 -0.00001 0.00000 -0.00022 -0.00022 -3.12931 D102 0.02756 -0.00003 0.00000 -0.00140 -0.00140 0.02616 D103 0.01024 -0.00001 0.00000 -0.00062 -0.00062 0.00962 D104 -3.11630 -0.00004 0.00000 -0.00179 -0.00179 -3.11809 D105 3.13055 0.00001 0.00000 0.00048 0.00048 3.13102 D106 -0.01077 0.00003 0.00000 0.00155 0.00155 -0.00921 D107 -0.00884 0.00002 0.00000 0.00087 0.00087 -0.00797 D108 3.13303 0.00004 0.00000 0.00195 0.00195 3.13498 D109 -0.00455 -0.00000 0.00000 -0.00004 -0.00004 -0.00459 D110 -3.13937 -0.00001 0.00000 -0.00048 -0.00048 -3.13986 D111 3.12219 0.00002 0.00000 0.00112 0.00112 3.12332 D112 -0.01263 0.00001 0.00000 0.00069 0.00069 -0.01195 D113 0.00179 -0.00001 0.00000 -0.00046 -0.00046 0.00133 D114 -3.13868 0.00000 0.00000 0.00022 0.00022 -3.13846 D115 -3.14009 -0.00003 0.00000 -0.00155 -0.00155 3.14154 D116 0.00263 -0.00002 0.00000 -0.00087 -0.00087 0.00176 D117 -0.00265 0.00001 0.00000 0.00046 0.00046 -0.00219 D118 -3.14073 -0.00001 0.00000 -0.00029 -0.00029 -3.14102 D119 3.13222 0.00002 0.00000 0.00088 0.00088 3.13311 D120 -0.00585 0.00000 0.00000 0.00013 0.00013 -0.00572 D121 0.00402 -0.00000 0.00000 -0.00021 -0.00021 0.00381 D122 -3.14109 0.00001 0.00000 0.00054 0.00055 -3.14055 D123 -3.13869 -0.00002 0.00000 -0.00089 -0.00089 -3.13958 D124 -0.00062 -0.00000 0.00000 -0.00013 -0.00013 -0.00075 Item Value Threshold Converged? Maximum Force 0.001643 0.000002 NO RMS Force 0.000277 0.000001 NO Maximum Displacement 0.214310 0.000006 NO RMS Displacement 0.037015 0.000004 NO Predicted change in Energy=-6.461238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756957 -1.705365 2.609269 2 9 0 -3.551743 -1.033413 1.760803 3 9 0 -6.981251 -0.968705 -1.418050 4 8 0 -0.812245 0.235111 -1.256162 5 7 0 -2.104352 2.022734 0.708712 6 7 0 1.548585 -1.060904 0.261233 7 7 0 -1.812772 2.735806 -0.403768 8 7 0 -3.638058 3.580520 0.615402 9 7 0 8.607374 1.002286 -1.693551 10 6 0 -1.512519 -0.221958 -0.127953 11 6 0 -0.883424 -1.584991 0.296120 12 6 0 -1.363684 0.816167 1.012274 13 6 0 -2.996317 -0.432266 -0.464443 14 6 0 -0.821211 -2.560751 -0.883471 15 6 0 0.483726 -1.416394 0.907361 16 6 0 -3.941891 -0.823008 0.480986 17 6 0 -3.464395 -0.233945 -1.763435 18 6 0 2.652397 -0.987592 1.084221 19 6 0 -5.282512 -1.009673 0.194667 20 6 0 -4.800678 -0.410338 -2.103620 21 6 0 -3.199375 2.534160 1.292475 22 6 0 2.412021 -1.301332 2.393102 23 6 0 -5.689528 -0.795174 -1.113129 24 6 0 3.944295 -0.576066 0.501439 25 6 0 -2.760634 3.657469 -0.414082 26 6 0 5.144015 -0.704928 1.210940 27 6 0 3.973296 -0.040242 -0.791744 28 6 0 6.344702 -0.299204 0.651359 29 6 0 5.169379 0.366763 -1.361141 30 6 0 6.361295 0.240735 -0.639685 31 6 0 7.603535 0.661786 -1.223594 32 1 0 -1.539589 -1.999651 1.067235 33 1 0 -0.307205 1.071350 1.116204 34 1 0 -1.736020 0.428076 1.959299 35 1 0 -0.154675 -2.172984 -1.654267 36 1 0 -1.815147 -2.705675 -1.313474 37 1 0 -0.444606 -3.529627 -0.547188 38 1 0 -0.993005 1.185801 -1.349445 39 1 0 -2.746444 0.061372 -2.518714 40 1 0 -5.981260 -1.309887 0.964890 41 1 0 -5.153412 -0.253261 -3.115614 42 1 0 -3.628108 2.117926 2.192676 43 1 0 3.099447 -1.305347 3.225818 44 1 0 -2.812594 4.409736 -1.187658 45 1 0 5.148901 -1.137355 2.205651 46 1 0 3.043604 0.052401 -1.340637 47 1 0 7.270812 -0.403089 1.205306 48 1 0 5.185911 0.783743 -2.361841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442556 0.000000 3 F 8.754532 4.676624 0.000000 4 O 4.601022 4.268030 6.287449 0.000000 5 N 5.069313 3.541450 6.103767 2.953958 0.000000 6 N 2.560328 5.316278 8.694055 3.091223 4.801355 7 N 5.950286 4.681495 6.439359 2.825085 1.353182 8 N 7.157671 4.754763 6.000609 4.762324 2.188072 9 N 9.352791 12.803154 15.715150 9.460925 11.025119 10 C 3.852714 2.895564 5.668246 1.404333 2.467573 11 C 2.838309 3.093455 6.364093 2.393202 3.831002 12 C 3.661371 2.961223 6.375680 2.405725 1.447945 13 C 5.015531 2.370990 4.132412 2.417102 2.863376 14 C 3.927026 4.096432 6.384863 2.820607 5.018948 15 C 1.747757 4.142469 7.831592 3.014604 4.308736 16 C 5.233289 1.354407 3.586820 3.732557 3.395093 17 C 6.253433 3.614834 3.609354 2.740664 3.613008 18 C 2.536467 6.241090 9.953335 4.356161 5.641784 19 C 6.541366 2.334289 2.342701 4.861859 4.422718 20 C 7.401062 4.108750 2.353015 4.128242 4.593390 21 C 5.946434 3.615393 5.824053 4.180857 1.342167 22 C 1.717326 6.003171 10.142439 5.106239 5.855272 23 C 7.499458 3.589759 1.338520 4.986967 4.910520 24 C 3.984645 7.614837 11.099827 5.135353 6.586566 25 C 7.090423 5.230712 6.342164 4.027139 2.088954 26 C 4.711951 8.719315 12.409804 6.515160 7.760876 27 C 4.968337 8.008002 11.011649 4.815902 6.591286 28 C 6.085524 9.985467 13.502285 7.426037 8.762488 29 C 6.287078 9.368297 12.223932 5.983993 7.741685 30 C 6.763994 10.278819 13.419841 7.199983 8.755619 31 C 8.195723 11.671355 14.676930 8.426652 9.991449 32 H 2.781833 2.337395 6.070517 3.304749 4.077632 33 H 3.327437 3.920786 7.424766 2.565635 2.073866 34 H 3.344991 2.339273 6.392960 3.351087 2.059751 35 H 4.384915 4.949888 6.936009 2.527807 5.195090 36 H 4.796275 3.906841 5.451296 3.107622 5.150799 37 H 3.838607 4.605671 7.074210 3.848514 5.929651 38 H 5.205058 4.598445 6.364408 0.972208 2.484262 39 H 6.456887 4.490136 4.495120 2.316322 3.830862 40 H 6.947227 2.571473 2.606681 5.834279 5.118829 41 H 8.355558 5.191668 2.595107 4.747820 5.394663 42 H 5.832658 3.181711 5.814482 4.834104 2.129095 43 H 2.455078 6.816050 11.104022 6.145119 6.670193 44 H 8.034477 6.234391 6.808700 4.629642 3.129793 45 H 4.446878 8.712629 12.660973 7.028732 8.052122 46 H 4.890834 7.368617 10.077021 3.861100 5.880773 47 H 6.789503 10.855118 14.502524 8.473602 9.696645 48 H 7.107970 9.830811 12.328894 6.123838 8.006955 6 7 8 9 10 6 N 0.000000 7 N 5.114289 0.000000 8 N 6.969183 2.254754 0.000000 9 N 7.609497 10.641808 12.725139 0.000000 10 C 3.197757 2.985732 4.419201 10.313200 0.000000 11 C 2.488081 4.474686 5.862803 10.036336 1.559954 12 C 3.545246 2.427317 3.601657 10.333350 1.549184 13 C 4.645205 3.382476 4.204801 11.756458 1.535940 14 C 3.029161 5.409882 6.920727 10.111858 2.553168 15 C 1.295291 4.922776 6.484095 8.866138 2.546281 16 C 5.500019 4.240412 4.416044 12.866404 2.575639 17 C 5.469287 3.660051 4.498797 12.135105 2.546520 18 C 1.378798 6.001295 7.788278 6.865667 4.404780 19 C 6.831613 5.140606 4.893988 14.161295 3.864897 20 C 6.806533 4.659968 4.967063 13.488496 3.840669 21 C 6.044093 2.200129 1.321265 12.274458 3.529771 22 C 2.312616 6.478413 7.974720 7.771087 4.787774 23 C 7.372229 5.291527 5.132548 14.421136 4.329729 24 C 2.456053 6.703113 8.647675 5.390128 5.504393 25 C 6.425609 1.322124 1.354855 11.743877 4.085292 26 C 3.735744 7.927347 9.790023 4.831718 6.807007 27 C 2.833679 6.429274 8.545332 4.834749 5.528816 28 C 4.871871 8.767495 10.710232 3.508869 7.896152 29 C 4.216691 7.435009 9.581540 3.512008 6.820198 30 C 5.066369 8.549644 10.616801 2.595277 7.903980 31 C 6.467982 9.676803 11.759010 1.159523 9.224091 32 H 3.326816 4.966189 5.978799 10.935923 2.142289 33 H 2.953208 2.710620 4.200157 9.347150 2.161794 34 H 3.986115 3.303876 3.919403 10.984481 2.197525 35 H 2.794093 5.330034 7.098462 9.319731 2.824868 36 H 4.061978 5.517000 6.823475 11.068982 2.768735 37 H 3.274286 6.414679 7.880606 10.187773 3.500982 38 H 3.755215 1.992195 4.073280 9.608297 1.934870 39 H 5.237832 3.535158 4.796047 11.422583 2.705288 40 H 7.566749 5.968011 5.434043 15.008055 4.727319 41 H 7.547989 5.239132 5.560095 13.890928 4.709904 42 H 6.374448 3.227808 2.151064 12.886211 3.916133 43 H 3.354653 7.323572 8.722382 7.737094 5.804459 44 H 7.144723 2.101468 2.149422 11.928215 4.926028 45 H 4.092540 8.383039 10.099400 5.634081 7.117456 46 H 2.457746 5.626968 7.805019 5.655296 4.722724 47 H 5.836770 9.744397 11.628438 3.487814 8.885791 48 H 4.849060 7.525036 9.723599 3.492962 7.132366 11 12 13 14 15 11 C 0.000000 12 C 2.551291 0.000000 13 C 2.524193 2.530764 0.000000 14 C 1.532127 3.910461 3.071990 0.000000 15 C 1.507030 2.899700 3.867952 2.493891 0.000000 16 C 3.157374 3.101018 1.393062 3.823629 4.485531 17 C 3.567703 3.635970 1.394922 3.629709 4.911109 18 C 3.671514 4.403139 5.883427 4.290989 2.217720 19 C 4.437709 4.399930 2.448369 4.844732 5.824333 20 C 4.741671 4.798545 2.437847 4.684997 6.164663 21 C 4.829468 2.529777 3.453646 6.028974 5.414833 22 C 3.916344 4.543835 6.178265 4.772405 2.437004 23 C 5.070349 5.081996 2.793901 5.183678 6.525133 24 C 4.936290 5.511253 7.008974 5.344810 3.584196 25 C 5.613527 3.472601 4.096829 6.530540 6.165725 26 C 6.159661 6.686056 8.315424 6.588972 4.724049 27 C 5.211279 5.698358 6.988299 5.417442 4.117991 28 C 7.350187 7.797021 9.408367 7.669459 5.971992 29 C 6.572083 6.965341 8.253551 6.684734 5.502826 30 C 7.529605 7.920568 9.383419 7.713374 6.299622 31 C 8.909882 9.243049 10.683170 9.026448 7.716960 32 H 1.094127 2.821842 2.631500 2.153173 2.111765 33 H 2.839140 1.091819 3.462749 4.177925 2.618789 34 H 2.746911 1.089084 2.864099 4.225080 3.071793 35 H 2.163520 4.184157 3.538462 1.090302 2.746256 36 H 2.171367 4.244560 2.698964 1.092618 3.446617 37 H 2.164564 4.707712 4.013942 1.092538 2.728235 38 H 3.224466 2.419039 2.722982 3.779325 3.747709 39 H 3.755615 3.866474 2.127474 3.640889 4.935157 40 H 5.148871 5.083735 3.423901 5.622029 6.466120 41 H 5.625498 5.704837 3.422544 5.392118 7.022430 42 H 4.984156 2.866277 3.736699 6.263496 5.572310 43 H 4.952231 5.414807 7.179041 5.816687 3.497081 44 H 6.469934 4.455646 4.899161 7.255744 7.014172 45 H 6.343156 6.903199 8.600647 6.871024 4.850493 46 H 4.558681 5.054079 6.122358 4.687681 3.709963 47 H 8.289455 8.722292 10.402060 8.631299 6.868777 48 H 7.036510 7.367693 8.486911 7.032547 6.135049 16 17 18 19 20 16 C 0.000000 17 C 2.369055 0.000000 18 C 6.623866 6.789129 0.000000 19 C 1.383506 2.782349 7.984646 0.000000 20 C 2.754632 1.390141 8.126738 2.423528 0.000000 21 C 3.532764 4.131734 6.832960 4.254808 4.771552 22 C 6.652606 7.276563 1.367254 8.007747 8.546192 23 C 2.365632 2.385182 8.628620 1.386363 1.385361 24 C 7.890078 7.754701 1.475802 9.242083 9.126245 25 C 4.719236 4.178413 7.288512 5.339724 4.854212 26 C 9.115946 9.119948 2.510801 10.480370 10.486659 27 C 8.054983 7.503396 2.482235 9.358568 8.879224 28 C 10.301330 10.102172 3.780790 11.657849 11.481365 29 C 9.371457 8.663991 3.761552 10.656319 10.027821 30 C 10.418401 9.901127 4.270429 11.740439 11.276375 31 C 11.764652 11.117231 5.706157 13.071168 12.481521 32 H 2.738472 3.851660 4.312458 3.968741 4.818188 33 H 4.147654 4.468105 3.605483 5.471158 5.723108 34 H 2.935385 4.157439 4.693408 4.214102 5.157749 35 H 4.552443 3.837452 4.096843 5.573738 4.989406 36 H 3.359697 3.005317 5.353475 4.144096 3.847895 37 H 4.540256 4.632484 4.326067 5.505075 5.579230 38 H 4.010202 2.880076 4.892374 5.060065 4.197001 39 H 3.348047 1.083103 6.574872 3.865387 2.148183 40 H 2.151800 3.864714 8.640495 1.082415 3.408624 41 H 3.837698 2.163686 8.894296 3.398056 1.083155 42 H 3.417227 4.605314 7.093494 4.063369 5.121055 43 H 7.572793 8.314118 2.210715 8.918101 9.571621 44 H 5.607253 4.724419 8.009913 6.114025 5.293825 45 H 9.258282 9.526734 2.740906 10.624252 10.867037 46 H 7.271986 6.528001 2.667314 8.532840 7.894873 47 H 11.243917 11.139421 4.656830 12.608540 12.516785 48 H 9.694332 8.730496 4.629435 10.924282 10.061036 21 22 23 24 25 21 C 0.000000 22 C 6.885502 0.000000 23 C 4.803359 8.842225 0.000000 24 C 7.831428 2.540131 9.770639 0.000000 25 C 2.089655 7.695866 5.375232 7.982298 0.000000 26 C 8.950447 3.035951 11.080393 1.399759 9.173587 27 C 7.900553 3.764462 9.697597 1.400097 7.691652 28 C 9.976392 4.416324 12.173007 2.420967 9.984867 29 C 9.042971 4.947717 10.923711 2.420529 8.637752 30 C 10.019953 5.212728 12.104528 2.794855 9.743436 31 C 11.248967 6.624661 13.373124 4.230609 10.818753 32 H 4.833328 4.226203 4.840119 5.693830 5.973965 33 H 3.245848 3.828091 6.117454 4.600779 3.879317 34 H 2.649840 4.515005 5.154259 5.949759 4.136635 35 H 6.333300 4.871232 5.729379 4.898854 6.505633 36 H 6.013562 5.794811 4.324463 6.403149 6.495571 37 H 6.909604 4.665932 5.941947 5.393106 7.552222 38 H 3.696740 5.637968 5.102690 5.559396 3.179396 39 H 4.565632 7.252080 3.372104 7.368422 4.166724 40 H 4.756353 8.513932 2.160602 9.963430 6.078538 41 H 5.569490 9.417015 2.142670 9.795690 5.321415 42 H 1.080474 6.943677 4.864561 8.213353 3.149269 43 H 7.625928 1.079809 9.814928 2.944123 8.498174 44 H 3.133440 8.528466 5.947553 8.565444 1.080289 45 H 9.165567 2.748189 11.340324 2.161124 9.613224 46 H 7.215760 4.021480 8.777114 2.144635 6.895230 47 H 10.874734 5.081885 13.171913 3.404565 10.942598 48 H 9.312948 5.886552 11.060173 3.404272 8.671773 26 27 28 29 30 26 C 0.000000 27 C 2.413117 0.000000 28 C 1.385422 2.788041 0.000000 29 C 2.786533 1.385814 2.423851 0.000000 30 C 2.408498 2.409275 1.399501 1.398945 0.000000 31 C 3.720766 3.722629 2.454304 2.455824 1.435755 32 H 6.809370 6.138973 8.076294 7.517125 8.387900 33 H 5.734103 4.816492 6.807523 6.051995 6.945643 34 H 7.012747 6.354829 8.218133 7.662480 8.506252 35 H 6.200058 4.725747 7.146249 5.906081 7.022342 36 H 7.668480 6.393966 8.731254 7.630579 8.717197 37 H 6.504047 5.635022 7.613597 6.881948 7.781033 38 H 6.913280 5.145713 7.749219 6.216585 7.448666 39 H 8.761101 6.938852 9.634745 8.005841 9.301281 40 H 11.144428 10.187785 12.371303 11.513398 12.542638 41 H 11.178554 9.420326 12.099538 10.489166 11.788245 42 H 9.267279 8.446645 10.376663 9.648418 10.551507 43 H 2.932661 4.301734 4.262846 5.302902 5.288870 44 H 9.758109 8.124492 10.460028 8.949168 10.091634 45 H 1.084650 3.401482 2.132665 3.871020 3.385996 46 H 3.390549 1.083603 3.871553 2.148991 3.396156 47 H 2.148116 3.872141 1.084126 3.405194 2.155394 48 H 3.870745 2.148160 3.405135 1.084226 2.154578 31 32 33 34 35 31 C 0.000000 32 H 9.794276 0.000000 33 H 8.259673 3.309413 0.000000 34 H 9.869787 2.593881 1.779360 0.000000 35 H 8.271107 3.058530 4.269014 4.724830 0.000000 36 H 10.002971 2.498435 4.737419 4.531854 1.776813 37 H 9.099342 2.479148 4.894358 4.859386 1.774870 38 H 8.613415 4.035617 2.561805 3.474767 3.475220 39 H 10.447961 4.308520 4.492502 4.605218 3.529431 40 H 13.900490 4.496076 6.155330 4.693765 6.446240 41 H 12.928910 5.797053 6.568759 6.156097 5.550517 42 H 11.829668 4.752154 3.644518 2.547559 6.728716 43 H 6.629758 5.163544 4.658802 5.290610 5.929362 44 H 11.069967 6.912693 4.767554 5.188060 7.114384 45 H 4.584960 6.839257 5.986181 7.064941 6.640739 46 H 4.601958 5.569059 4.278112 5.820267 3.908925 47 H 2.672867 8.954956 7.720638 9.076473 8.151537 48 H 2.674955 8.046005 6.507982 8.167734 6.145303 36 37 38 39 40 36 H 0.000000 37 H 1.773267 0.000000 38 H 3.977536 4.814522 0.000000 39 H 3.158554 4.699005 2.388741 0.000000 40 H 4.949310 6.153712 6.038816 4.947715 0.000000 41 H 4.517306 6.285240 4.743336 2.499755 4.295614 42 H 6.232740 7.038210 4.512123 5.215740 4.335284 43 H 6.835153 5.634120 6.624727 8.309152 9.357941 44 H 7.186083 8.309697 3.705514 4.548006 6.883894 45 H 7.958758 6.677455 7.467179 9.278634 11.200435 46 H 5.587054 5.062420 4.192717 5.908688 9.413791 47 H 9.705710 8.507300 8.794430 10.697171 13.285236 48 H 7.892396 7.321260 6.274201 7.966723 11.838756 41 42 43 44 45 41 H 0.000000 42 H 6.010576 0.000000 43 H 10.460895 7.618804 0.000000 44 H 5.562372 4.164627 9.332372 0.000000 45 H 11.629064 9.361245 2.295480 10.279600 0.000000 46 H 8.392558 7.827032 4.764359 7.301015 4.292313 47 H 13.155004 11.230177 4.721952 11.426488 2.458118 48 H 10.418500 10.010525 6.319776 8.860170 4.955196 46 47 48 46 H 0.000000 47 H 4.955662 0.000000 48 H 2.483384 4.298828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2813573 0.0629799 0.0598701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6524784261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.6103710796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.004813 -0.005717 -0.005411 Rot= 1.000000 0.000491 0.000100 -0.000359 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3307 2996. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3608 229. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98534888 A.U. after 11 cycles NFock= 11 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 0.000009093 -0.000024352 -0.000087982 2 9 -0.000043264 0.000515063 -0.000175373 3 9 -0.000361901 -0.000059680 -0.000085147 4 8 0.000279031 -0.000551208 0.000183377 5 7 -0.000132666 0.000368637 -0.000205630 6 7 0.000357525 0.000255557 -0.000187521 7 7 0.000091706 -0.000296331 -0.000277562 8 7 -0.000593262 0.000624451 0.000114849 9 7 0.000039626 0.000008210 -0.000029355 10 6 -0.000003958 -0.000518582 -0.000088874 11 6 -0.000037701 0.000251913 0.000073079 12 6 0.000205685 -0.000366151 -0.000358519 13 6 -0.000092046 0.000127385 -0.000064233 14 6 0.000107011 0.000173203 0.000045243 15 6 -0.000102373 0.000089649 0.000119617 16 6 0.000198318 -0.000002823 0.000483346 17 6 0.000140810 0.000278523 0.000303488 18 6 -0.000166440 -0.000242988 -0.000235641 19 6 -0.000241012 -0.000033923 -0.000123933 20 6 -0.000255099 0.000027937 -0.000050746 21 6 0.000288104 -0.000089757 -0.000710327 22 6 -0.000088657 0.000076695 0.000090030 23 6 0.000579726 0.000113348 0.000146018 24 6 -0.000141874 0.000098558 -0.000142695 25 6 -0.000106485 -0.000547371 0.000893329 26 6 -0.000072798 -0.000034705 0.000003350 27 6 -0.000104032 -0.000194677 0.000404996 28 6 0.000130964 0.000084518 -0.000137352 29 6 0.000162955 0.000079430 -0.000099860 30 6 -0.000078046 -0.000058193 0.000118467 31 6 0.000025203 0.000008886 -0.000002952 32 1 0.000184389 0.000061800 -0.000206153 33 1 0.000032338 -0.000026012 0.000103249 34 1 -0.000274710 -0.000235755 0.000212149 35 1 0.000029449 -0.000010262 -0.000136814 36 1 0.000037353 -0.000002714 -0.000003949 37 1 0.000050636 -0.000003874 -0.000017500 38 1 0.000324483 0.000254490 0.000225571 39 1 -0.000258691 -0.000275705 -0.000160545 40 1 0.000032956 -0.000028340 -0.000016437 41 1 0.000052258 0.000001986 0.000025776 42 1 -0.000034529 0.000146098 -0.000008183 43 1 -0.000099719 0.000014347 0.000033905 44 1 -0.000012693 -0.000051622 0.000075714 45 1 0.000028094 0.000010196 -0.000034679 46 1 -0.000043278 0.000015143 -0.000039876 47 1 -0.000027426 -0.000002498 -0.000014992 48 1 -0.000015056 -0.000028502 0.000047278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893329 RMS 0.000219534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152236 RMS 0.000229190 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= 1.70D-05 DEPred=-6.46D-05 R=-2.63D-01 Trust test=-2.63D-01 RLast= 1.36D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00225 0.00238 0.00344 0.00578 0.00681 Eigenvalues --- 0.01068 0.01089 0.01230 0.01387 0.01610 Eigenvalues --- 0.01610 0.01685 0.01705 0.01752 0.01790 Eigenvalues --- 0.02000 0.02096 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02188 0.02190 0.02203 0.02205 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02264 Eigenvalues --- 0.02276 0.02279 0.02290 0.02377 0.02426 Eigenvalues --- 0.02484 0.02545 0.02564 0.03755 0.04497 Eigenvalues --- 0.04797 0.04978 0.05417 0.05622 0.05683 Eigenvalues --- 0.05776 0.06381 0.07032 0.09213 0.12619 Eigenvalues --- 0.14612 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 0.16016 0.16839 Eigenvalues --- 0.16925 0.17902 0.18266 0.21762 0.22006 Eigenvalues --- 0.22360 0.22436 0.23220 0.23608 0.23719 Eigenvalues --- 0.23894 0.23966 0.24540 0.24644 0.24816 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26300 0.27384 0.28612 0.28911 Eigenvalues --- 0.29247 0.30016 0.31779 0.32944 0.34244 Eigenvalues --- 0.34502 0.34510 0.34587 0.34780 0.34988 Eigenvalues --- 0.35133 0.35389 0.35485 0.35492 0.35525 Eigenvalues --- 0.35618 0.35634 0.35716 0.35930 0.35991 Eigenvalues --- 0.36035 0.38508 0.40093 0.41926 0.42548 Eigenvalues --- 0.42991 0.43235 0.44653 0.45670 0.45817 Eigenvalues --- 0.46794 0.46871 0.47309 0.47451 0.47601 Eigenvalues --- 0.47802 0.48100 0.48253 0.49420 0.51714 Eigenvalues --- 0.52937 0.53574 0.54896 0.56398 0.58321 Eigenvalues --- 0.61101 0.65423 1.28126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.37145535D-04. DidBck=T Rises=T En-DIIS coefs: 0.47032 0.52968 Iteration 1 RMS(Cart)= 0.02888944 RMS(Int)= 0.00028422 Iteration 2 RMS(Cart)= 0.00048273 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30278 -0.00013 0.00062 -0.00128 -0.00066 3.30212 R2 3.24528 -0.00016 0.00059 -0.00124 -0.00065 3.24462 R3 2.55946 -0.00026 0.00060 -0.00127 -0.00066 2.55879 R4 2.52944 0.00038 -0.00103 0.00209 0.00106 2.53050 R5 2.65380 -0.00012 -0.00123 0.00203 0.00080 2.65460 R6 1.83721 0.00017 0.00000 0.00013 0.00014 1.83734 R7 2.55714 -0.00041 -0.00069 0.00088 0.00019 2.55733 R8 2.73622 0.00041 -0.00035 0.00108 0.00073 2.73695 R9 2.53633 0.00009 0.00099 -0.00165 -0.00067 2.53566 R10 2.44774 0.00018 -0.00084 0.00158 0.00075 2.44849 R11 2.60555 -0.00024 -0.00080 0.00118 0.00038 2.60594 R12 2.49845 0.00021 0.00033 -0.00043 -0.00010 2.49835 R13 2.49683 -0.00012 -0.00146 0.00246 0.00100 2.49783 R14 2.56031 -0.00025 -0.00075 0.00110 0.00035 2.56065 R15 2.19118 0.00005 -0.00020 0.00037 0.00017 2.19135 R16 2.94789 -0.00059 -0.00062 0.00011 -0.00051 2.94737 R17 2.92753 -0.00049 -0.00048 0.00005 -0.00043 2.92711 R18 2.90251 0.00009 -0.00011 0.00032 0.00021 2.90272 R19 2.89530 -0.00001 -0.00023 0.00040 0.00017 2.89547 R20 2.84787 -0.00023 -0.00057 0.00067 0.00011 2.84798 R21 2.06760 -0.00028 0.00041 -0.00107 -0.00066 2.06694 R22 2.06324 0.00004 0.00015 -0.00021 -0.00006 2.06317 R23 2.05807 0.00036 0.00032 -0.00010 0.00022 2.05829 R24 2.63251 0.00001 -0.00019 0.00036 0.00016 2.63267 R25 2.63602 0.00001 -0.00033 0.00061 0.00027 2.63629 R26 2.06037 0.00011 -0.00000 0.00014 0.00014 2.06051 R27 2.06475 -0.00003 0.00007 -0.00017 -0.00009 2.06465 R28 2.06460 0.00002 0.00010 -0.00015 -0.00005 2.06454 R29 2.61445 0.00010 -0.00004 0.00017 0.00013 2.61457 R30 2.62699 0.00011 -0.00012 0.00031 0.00019 2.62717 R31 2.04677 -0.00013 0.00007 -0.00029 -0.00022 2.04655 R32 2.58374 0.00013 0.00009 -0.00006 0.00004 2.58377 R33 2.78886 -0.00012 -0.00033 0.00044 0.00010 2.78896 R34 2.61985 -0.00013 -0.00002 -0.00009 -0.00011 2.61974 R35 2.04547 -0.00003 -0.00009 0.00013 0.00004 2.04550 R36 2.61795 -0.00011 -0.00006 0.00000 -0.00006 2.61789 R37 2.04687 -0.00004 -0.00008 0.00008 0.00001 2.04687 R38 2.04180 -0.00005 0.00005 -0.00016 -0.00010 2.04170 R39 2.04054 -0.00004 -0.00013 0.00019 0.00005 2.04060 R40 2.64516 0.00003 -0.00055 0.00098 0.00044 2.64560 R41 2.64580 -0.00031 -0.00070 0.00093 0.00023 2.64603 R42 2.04145 -0.00009 -0.00017 0.00018 0.00002 2.04147 R43 2.61807 0.00013 0.00009 -0.00003 0.00006 2.61812 R44 2.04969 -0.00004 0.00027 -0.00051 -0.00024 2.04945 R45 2.61881 0.00015 0.00017 -0.00017 0.00001 2.61882 R46 2.04771 0.00006 0.00031 -0.00046 -0.00016 2.04756 R47 2.64467 -0.00013 -0.00050 0.00075 0.00025 2.64492 R48 2.04870 -0.00003 0.00006 -0.00014 -0.00008 2.04862 R49 2.64362 -0.00004 -0.00031 0.00051 0.00019 2.64382 R50 2.04889 -0.00005 0.00003 -0.00012 -0.00009 2.04880 R51 2.71318 0.00007 0.00044 -0.00070 -0.00025 2.71293 A1 1.55999 -0.00007 -0.00081 0.00130 0.00048 1.56047 A2 1.87826 0.00003 -0.00022 0.00045 0.00023 1.87849 A3 2.09584 0.00033 -0.00023 0.00095 0.00072 2.09656 A4 1.90983 -0.00009 -0.00046 0.00057 0.00011 1.90995 A5 2.27009 -0.00024 0.00053 -0.00139 -0.00087 2.26922 A6 1.95518 -0.00021 0.00016 -0.00065 -0.00049 1.95469 A7 1.79187 -0.00038 -0.00126 0.00149 0.00023 1.79211 A8 1.79193 -0.00076 -0.00173 0.00157 -0.00016 1.79178 A9 1.87726 -0.00083 -0.00124 0.00016 -0.00108 1.87618 A10 1.90212 0.00040 -0.00036 0.00122 0.00087 1.90298 A11 1.92867 0.00060 0.00110 0.00102 0.00213 1.93080 A12 1.92483 0.00025 0.00005 -0.00043 -0.00039 1.92445 A13 1.90657 0.00075 0.00048 0.00140 0.00188 1.90845 A14 1.92390 -0.00115 -0.00006 -0.00329 -0.00335 1.92055 A15 1.94287 0.00002 -0.00090 0.00137 0.00047 1.94334 A16 1.95882 -0.00020 -0.00150 0.00157 0.00007 1.95889 A17 1.85551 0.00010 0.00067 -0.00037 0.00029 1.85580 A18 1.92483 0.00005 -0.00062 0.00074 0.00013 1.92495 A19 1.90244 0.00003 0.00189 -0.00248 -0.00059 1.90185 A20 1.87612 0.00001 0.00068 -0.00111 -0.00043 1.87568 A21 1.93366 -0.00017 0.00017 -0.00073 -0.00056 1.93309 A22 1.89670 0.00024 0.00092 0.00005 0.00098 1.89768 A23 1.88007 -0.00008 0.00013 -0.00150 -0.00138 1.87869 A24 1.89615 0.00009 -0.00111 0.00290 0.00179 1.89794 A25 1.94806 -0.00008 -0.00048 -0.00029 -0.00077 1.94729 A26 1.90851 0.00001 0.00043 -0.00047 -0.00004 1.90847 A27 2.14773 -0.00085 0.00046 -0.00233 -0.00188 2.14585 A28 2.10448 0.00089 -0.00038 0.00223 0.00184 2.10632 A29 2.03097 -0.00003 -0.00007 0.00011 0.00003 2.03100 A30 1.92049 0.00011 -0.00163 0.00313 0.00150 1.92199 A31 1.92894 0.00001 0.00010 -0.00015 -0.00005 1.92888 A32 1.91963 -0.00000 0.00043 -0.00075 -0.00032 1.91931 A33 1.90188 -0.00006 0.00045 -0.00097 -0.00052 1.90136 A34 1.89892 -0.00005 0.00026 -0.00060 -0.00034 1.89858 A35 1.89345 0.00000 0.00043 -0.00073 -0.00030 1.89315 A36 1.98515 0.00017 0.00049 -0.00055 -0.00006 1.98509 A37 2.11563 -0.00024 0.00021 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2.21465 -0.00039 -0.00105 0.00097 -0.00008 2.21457 A57 1.92189 0.00001 0.00031 -0.00053 -0.00022 1.92167 A58 2.11249 -0.00010 0.00023 -0.00066 -0.00043 2.11206 A59 2.24872 0.00009 -0.00054 0.00120 0.00066 2.24938 A60 2.06935 -0.00004 0.00025 -0.00051 -0.00026 2.06910 A61 2.08554 -0.00003 0.00043 -0.00081 -0.00038 2.08516 A62 2.12830 0.00008 -0.00069 0.00132 0.00063 2.12893 A63 2.12287 0.00021 0.00126 -0.00183 -0.00057 2.12230 A64 2.08241 -0.00017 -0.00116 0.00174 0.00058 2.08299 A65 2.07790 -0.00004 -0.00009 0.00009 -0.00001 2.07789 A66 2.00289 0.00070 0.00204 -0.00222 -0.00018 2.00271 A67 2.12411 -0.00033 -0.00078 0.00075 -0.00003 2.12408 A68 2.15617 -0.00037 -0.00126 0.00147 0.00021 2.15638 A69 2.10728 0.00002 0.00011 -0.00016 -0.00005 2.10723 A70 2.10065 0.00002 -0.00046 0.00087 0.00041 2.10106 A71 2.07518 -0.00004 0.00035 -0.00070 -0.00036 2.07482 A72 2.10572 0.00005 -0.00042 0.00083 0.00041 2.10613 A73 2.07466 -0.00001 -0.00122 0.00213 0.00091 2.07557 A74 2.10280 -0.00004 0.00164 -0.00296 -0.00132 2.10149 A75 2.08963 -0.00000 0.00055 -0.00096 -0.00041 2.08922 A76 2.10122 -0.00000 0.00065 -0.00115 -0.00050 2.10072 A77 2.09232 0.00001 -0.00120 0.00211 0.00091 2.09323 A78 2.09095 0.00000 0.00104 -0.00181 -0.00078 2.09017 A79 2.10057 -0.00002 0.00019 -0.00038 -0.00019 2.10038 A80 2.09167 0.00001 -0.00123 0.00219 0.00096 2.09264 A81 2.09486 -0.00003 -0.00118 0.00201 0.00083 2.09569 A82 2.09275 0.00003 0.00041 -0.00068 -0.00027 2.09248 A83 2.09557 0.00001 0.00077 -0.00133 -0.00056 2.09501 A84 3.14030 0.00002 -0.00003 0.00050 0.00047 3.14077 A85 3.14057 0.00002 0.00016 0.00017 0.00033 3.14089 D1 0.00667 0.00002 0.00016 0.00019 0.00036 0.00702 D2 -3.13900 0.00002 0.00314 -0.00466 -0.00153 -3.14053 D3 -0.00480 -0.00005 -0.00087 0.00033 -0.00055 -0.00535 D4 3.12399 -0.00003 -0.00073 0.00055 -0.00019 3.12380 D5 -2.82731 0.00049 0.00728 -0.00440 0.00289 -2.82442 D6 -0.74052 0.00053 0.00644 -0.00414 0.00229 -0.73823 D7 1.37606 -0.00026 0.00682 -0.00678 0.00004 1.37610 D8 3.03384 0.00002 0.00032 0.00022 0.00054 3.03438 D9 0.01016 0.00010 0.00159 -0.00070 0.00090 0.01106 D10 -1.04046 -0.00005 0.00166 -0.00124 0.00043 -1.04003 D11 1.04153 0.00011 0.00098 0.00192 0.00290 1.04443 D12 3.10745 0.00021 0.00206 0.00056 0.00262 3.11007 D13 1.95566 -0.00012 0.00000 0.00009 0.00010 1.95576 D14 -2.24553 0.00004 -0.00068 0.00325 0.00256 -2.24297 D15 -0.17961 0.00014 0.00040 0.00189 0.00229 -0.17732 D16 -0.01638 -0.00012 -0.00169 0.00066 -0.00103 -0.01741 D17 3.12783 0.00000 -0.00183 0.00299 0.00116 3.12899 D18 -3.02457 -0.00008 -0.00017 -0.00060 -0.00078 -3.02535 D19 0.11963 0.00004 -0.00031 0.00172 0.00141 0.12104 D20 -0.00652 0.00002 0.00060 -0.00065 -0.00005 -0.00657 D21 3.13934 0.00002 -0.00251 0.00443 0.00192 3.14125 D22 0.00271 -0.00006 -0.00133 0.00093 -0.00039 0.00232 D23 -3.12675 -0.00001 0.00007 -0.00005 0.00002 -3.12673 D24 -0.00097 -0.00006 -0.00107 0.00057 -0.00050 -0.00147 D25 3.13419 -0.00003 -0.00089 0.00094 0.00005 3.13424 D26 0.01460 0.00007 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-1.03046 D63 1.92711 0.00002 -0.00206 0.00359 0.00153 1.92863 D64 -1.21905 0.00003 0.00126 -0.00185 -0.00058 -1.21963 D65 -2.17904 -0.00006 -0.00479 0.00709 0.00229 -2.17675 D66 0.95799 -0.00005 -0.00146 0.00165 0.00019 0.95818 D67 -0.10708 0.00001 -0.00245 0.00385 0.00140 -0.10568 D68 3.02995 0.00002 0.00087 -0.00158 -0.00071 3.02924 D69 -0.00164 0.00018 0.00154 -0.00045 0.00109 -0.00054 D70 3.13553 -0.00008 0.00024 -0.00309 -0.00284 3.13269 D71 3.14045 0.00035 0.00160 0.00503 0.00663 -3.13610 D72 -0.00557 0.00010 0.00030 0.00240 0.00270 -0.00287 D73 -3.13771 0.00007 -0.00032 0.00310 0.00278 -3.13493 D74 0.01016 0.00022 0.00092 0.00398 0.00491 0.01506 D75 0.00340 -0.00010 -0.00038 -0.00224 -0.00263 0.00078 D76 -3.13192 0.00005 0.00086 -0.00136 -0.00050 -3.13242 D77 3.14077 -0.00029 -0.00142 -0.00344 -0.00486 3.13591 D78 0.00053 -0.00023 -0.00110 -0.00273 -0.00383 -0.00330 D79 0.00351 -0.00004 -0.00015 -0.00086 -0.00101 0.00250 D80 -3.13673 0.00002 0.00017 -0.00015 0.00003 -3.13671 D81 0.00059 0.00004 0.00032 0.00061 0.00093 0.00152 D82 3.14125 0.00006 0.00026 0.00110 0.00137 -3.14057 D83 3.13577 -0.00011 -0.00095 -0.00028 -0.00123 3.13454 D84 -0.00676 -0.00008 -0.00101 0.00022 -0.00079 -0.00755 D85 0.00234 0.00007 0.00142 -0.00077 0.00065 0.00298 D86 -3.12517 0.00005 0.00126 -0.00100 0.00026 -3.12490 D87 3.13068 0.00001 -0.00013 0.00034 0.00021 3.13089 D88 0.00318 -0.00001 -0.00029 0.00011 -0.00018 0.00300 D89 -2.94173 -0.00001 -0.00143 0.00238 0.00095 -2.94078 D90 0.20253 -0.00003 -0.00164 0.00241 0.00077 0.20330 D91 0.21357 0.00005 0.00017 0.00124 0.00141 0.21498 D92 -2.92535 0.00004 -0.00004 0.00127 0.00123 -2.92413 D93 3.14149 0.00000 -0.00023 0.00048 0.00025 -3.14144 D94 0.00089 -0.00003 0.00007 -0.00095 -0.00088 0.00001 D95 -0.00146 -0.00006 -0.00055 -0.00024 -0.00079 -0.00225 D96 3.14113 -0.00009 -0.00025 -0.00167 -0.00192 3.13921 D97 3.13975 -0.00000 0.00015 -0.00037 -0.00023 3.13952 D98 -0.00285 0.00003 -0.00016 0.00107 0.00091 -0.00194 D99 -0.00093 -0.00003 0.00020 -0.00086 -0.00066 -0.00159 D100 3.13966 0.00000 -0.00010 0.00058 0.00048 3.14014 D101 -3.12931 -0.00001 0.00012 -0.00048 -0.00036 -3.12967 D102 0.02616 -0.00000 0.00074 -0.00144 -0.00070 0.02547 D103 0.00962 0.00000 0.00033 -0.00050 -0.00017 0.00945 D104 -3.11809 0.00001 0.00095 -0.00146 -0.00051 -3.11860 D105 3.13102 0.00001 -0.00025 0.00070 0.00045 3.13147 D106 -0.00921 0.00001 -0.00082 0.00168 0.00086 -0.00836 D107 -0.00797 -0.00000 -0.00046 0.00073 0.00027 -0.00770 D108 3.13498 -0.00000 -0.00103 0.00171 0.00068 3.13566 D109 -0.00459 -0.00000 0.00002 -0.00009 -0.00007 -0.00467 D110 -3.13986 0.00001 0.00026 -0.00034 -0.00008 -3.13994 D111 3.12332 -0.00001 -0.00060 0.00086 0.00027 3.12359 D112 -0.01195 -0.00000 -0.00036 0.00062 0.00026 -0.01169 D113 0.00133 0.00000 0.00024 -0.00036 -0.00012 0.00121 D114 -3.13846 -0.00001 -0.00012 0.00010 -0.00002 -3.13848 D115 3.14154 0.00000 0.00082 -0.00135 -0.00053 3.14101 D116 0.00176 -0.00000 0.00046 -0.00089 -0.00043 0.00132 D117 -0.00219 0.00000 -0.00024 0.00047 0.00022 -0.00197 D118 -3.14102 0.00001 0.00016 -0.00003 0.00012 -3.14089 D119 3.13311 -0.00001 -0.00047 0.00070 0.00023 3.13334 D120 -0.00572 0.00000 -0.00007 0.00020 0.00013 -0.00559 D121 0.00381 -0.00000 0.00011 -0.00024 -0.00013 0.00368 D122 -3.14055 -0.00001 -0.00029 0.00026 -0.00003 -3.14058 D123 -3.13958 0.00001 0.00047 -0.00070 -0.00023 -3.13981 D124 -0.00075 -0.00000 0.00007 -0.00020 -0.00013 -0.00088 Item Value Threshold Converged? Maximum Force 0.001152 0.000002 NO RMS Force 0.000229 0.000001 NO Maximum Displacement 0.189410 0.000006 NO RMS Displacement 0.028946 0.000004 NO Predicted change in Energy=-6.934822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756992 -1.713227 2.596250 2 9 0 -3.554038 -0.933181 1.777400 3 9 0 -6.988477 -0.945604 -1.397047 4 8 0 -0.809455 0.234073 -1.270156 5 7 0 -2.114422 2.013357 0.708717 6 7 0 1.553669 -1.060107 0.252368 7 7 0 -1.845495 2.732378 -0.405759 8 7 0 -3.666501 3.554279 0.639349 9 7 0 8.621022 1.003785 -1.673105 10 6 0 -1.508377 -0.222471 -0.140372 11 6 0 -0.878897 -1.585793 0.281196 12 6 0 -1.356539 0.814138 1.000530 13 6 0 -2.994424 -0.428418 -0.470089 14 6 0 -0.814185 -2.559278 -0.900253 15 6 0 0.487086 -1.417651 0.895302 16 6 0 -3.943390 -0.770611 0.490761 17 6 0 -3.462850 -0.269642 -1.774534 18 6 0 2.655724 -0.990634 1.078378 19 6 0 -5.287004 -0.950031 0.213664 20 6 0 -4.802119 -0.440760 -2.105969 21 6 0 -3.207436 2.510376 1.307682 22 6 0 2.412325 -1.308820 2.385648 23 6 0 -5.693401 -0.778247 -1.100555 24 6 0 3.949647 -0.577615 0.501029 25 6 0 -2.803266 3.643709 -0.401306 26 6 0 5.147135 -0.711537 1.213815 27 6 0 3.983486 -0.035592 -0.789580 28 6 0 6.350159 -0.304935 0.659845 29 6 0 5.181694 0.372367 -1.353813 30 6 0 6.370987 0.240870 -0.628813 31 6 0 7.615446 0.662717 -1.207068 32 1 0 -1.535464 -2.003016 1.050085 33 1 0 -0.301869 1.080203 1.094737 34 1 0 -1.715431 0.419782 1.950287 35 1 0 -0.148122 -2.170157 -1.670881 36 1 0 -1.807614 -2.705376 -1.330902 37 1 0 -0.436326 -3.528053 -0.565176 38 1 0 -0.987199 1.185570 -1.361749 39 1 0 -2.743927 -0.012100 -2.542439 40 1 0 -5.988098 -1.211628 0.995775 41 1 0 -5.154492 -0.315799 -3.122556 42 1 0 -3.619031 2.087760 2.212830 43 1 0 3.097417 -1.316291 3.220298 44 1 0 -2.873551 4.397142 -1.172307 45 1 0 5.148654 -1.148191 2.206547 46 1 0 3.056150 0.061922 -1.341443 47 1 0 7.274070 -0.412858 1.216601 48 1 0 5.201336 0.794009 -2.352449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456901 0.000000 3 F 8.748025 4.676819 0.000000 4 O 4.603784 4.264131 6.291903 0.000000 5 N 5.069046 3.449155 6.078331 2.963904 0.000000 6 N 2.560282 5.332027 8.700686 3.094728 4.807217 7 N 5.962248 4.595828 6.400037 2.839381 1.353282 8 N 7.151459 4.630887 5.952427 4.778356 2.188196 9 N 9.351605 12.801949 15.733174 9.470413 11.042738 10 C 3.852707 2.892695 5.668654 1.404755 2.467220 11 C 2.837578 3.133833 6.368148 2.392369 3.829254 12 C 3.660725 2.913015 6.368971 2.406613 1.448333 13 C 5.012613 2.370477 4.132698 2.419315 2.850659 14 C 3.925549 4.161828 6.400987 2.817741 5.018805 15 C 1.747409 4.164552 7.833373 3.016359 4.309812 16 C 5.235952 1.354055 3.587059 3.732527 3.338129 17 C 6.244578 3.614530 3.609634 2.747477 3.632751 18 C 2.535993 6.249247 9.956926 4.361535 5.649328 19 C 6.541335 2.334250 2.342951 4.863359 4.369442 20 C 7.391464 4.108617 2.353210 4.134651 4.600963 21 C 5.934300 3.492686 5.792722 4.192507 1.341815 22 C 1.716981 6.009040 10.139811 5.111290 5.860067 23 C 7.493205 3.589359 1.339081 4.990639 4.886268 24 C 3.984044 7.619766 11.107684 5.142469 6.597666 25 C 7.096305 5.124289 6.290412 4.044230 2.089188 26 C 4.710400 8.722223 12.415493 6.522673 7.772411 27 C 4.968760 8.013073 11.026383 4.824517 6.605117 28 C 6.084116 9.986829 13.511494 7.434750 8.776446 29 C 6.287343 9.371338 12.241404 5.993329 7.757589 30 C 6.762874 10.279805 13.434031 7.209031 8.771138 31 C 8.194433 11.670960 14.693446 8.436034 10.008236 32 H 2.780280 2.397536 6.069755 3.303812 4.072221 33 H 3.343498 3.885402 7.417790 2.562479 2.074882 34 H 3.328644 2.289296 6.393273 3.350602 2.059168 35 H 4.385934 5.002101 6.954493 2.525523 5.199098 36 H 4.794172 3.981484 5.471975 3.104895 5.149818 37 H 3.835651 4.684138 7.091666 3.845753 5.928409 38 H 5.206821 4.575153 6.368554 0.972280 2.498539 39 H 6.446424 4.490621 4.494392 2.328408 3.881852 40 H 6.950494 2.571598 2.607129 5.834624 5.048594 41 H 8.342853 5.191549 2.595677 4.755322 5.417163 42 H 5.808966 3.052853 5.795315 4.843661 2.128788 43 H 2.454503 6.816934 11.098763 6.150728 6.675167 44 H 8.044841 6.129941 6.747448 4.647710 3.130009 45 H 4.444979 8.715920 12.662420 7.035424 8.061710 46 H 4.893129 7.376449 10.095183 3.870093 5.894580 47 H 6.787245 10.855098 14.509832 8.482091 9.710213 48 H 7.108308 9.833382 12.350327 6.133066 8.023581 6 7 8 9 10 6 N 0.000000 7 N 5.135211 0.000000 8 N 6.978001 2.254736 0.000000 9 N 7.610162 10.683733 12.760708 0.000000 10 C 3.198751 2.985836 4.419198 10.317834 0.000000 11 C 2.488887 4.478038 5.858273 10.038609 1.559683 12 C 3.541448 2.428244 3.602048 10.331312 1.548958 13 C 4.648239 3.363749 4.188606 11.765076 1.536054 14 C 3.030311 5.413848 6.919658 10.115130 2.553427 15 C 1.295686 4.935224 6.483663 8.866847 2.546164 16 C 5.509837 4.180412 4.336291 12.872266 2.574504 17 C 5.467964 3.674440 4.526663 12.151208 2.548073 18 C 1.379001 6.026977 7.798687 6.865358 4.406265 19 C 6.841668 5.078169 4.805835 14.170761 3.864285 20 C 6.807451 4.658448 4.978628 13.507582 3.841868 21 C 6.044019 2.200012 1.321795 12.290945 3.528756 22 C 2.313013 6.500174 7.978183 7.769783 4.788824 23 C 7.377660 5.254866 5.089831 14.436278 4.329579 24 C 2.456692 6.735131 8.665875 5.389752 5.507045 25 C 6.444848 1.322071 1.355040 11.794110 4.085606 26 C 3.736158 7.961183 9.808536 4.831617 6.809468 27 C 2.835365 6.464209 8.570374 4.834010 5.533260 28 C 4.872641 8.805085 10.734404 3.508878 7.899604 29 C 4.218336 7.473275 9.611858 3.511355 6.825198 30 C 5.067107 8.588826 10.646036 2.595234 7.908075 31 C 6.468633 9.717766 11.792061 1.159612 9.228518 32 H 3.326887 4.963825 5.966034 10.936673 2.142023 33 H 2.955256 2.713660 4.201093 9.342632 2.162896 34 H 3.969890 3.303933 3.917947 10.968696 2.196865 35 H 2.797711 5.340081 7.105303 9.325867 2.825993 36 H 4.063481 5.516022 6.820604 11.073907 2.769787 37 H 3.274021 6.419047 7.876823 10.188259 3.500946 38 H 3.755589 2.010772 4.098028 9.614983 1.935451 39 H 5.232456 3.592317 4.867646 11.443330 2.709385 40 H 7.579833 5.889028 5.313259 15.015238 4.726220 41 H 7.546094 5.255648 5.598532 13.914273 4.711293 42 H 6.364692 3.227688 2.151458 12.887760 3.915301 43 H 3.355204 7.346590 8.725499 7.735526 5.805505 44 H 7.170184 2.101412 2.149717 11.995452 4.926400 45 H 4.092737 8.414338 10.113175 5.633830 7.119063 46 H 2.461022 5.659767 7.830334 5.653751 4.728463 47 H 5.837093 9.782179 11.651930 3.488776 8.888701 48 H 4.850596 7.563378 9.757483 3.492816 7.137700 11 12 13 14 15 11 C 0.000000 12 C 2.550540 0.000000 13 C 2.525747 2.527713 0.000000 14 C 1.532215 3.909867 3.078806 0.000000 15 C 1.507086 2.896707 3.868305 2.494120 0.000000 16 C 3.177980 3.076214 1.393149 3.863441 4.495712 17 C 3.554587 3.648576 1.395066 3.608632 4.903870 18 C 3.671956 4.400173 5.885406 4.291375 2.217849 19 C 4.454229 4.379498 2.448575 4.882273 5.832959 20 C 4.733004 4.805946 2.438035 4.673916 6.159353 21 C 4.822279 2.529306 3.441273 6.025282 5.408230 22 C 3.916321 4.542008 6.177642 4.771913 2.437113 23 C 5.073540 5.075295 2.793626 5.197974 6.526155 24 C 4.937569 5.508365 7.013233 5.346464 3.584751 25 C 5.613974 3.473418 4.077192 6.533181 6.174543 26 C 6.160127 6.683633 8.318694 6.589444 4.723992 27 C 5.214639 5.695823 6.996257 5.422075 4.119919 28 C 7.351409 7.794972 9.413459 7.670971 5.972370 29 C 6.575592 6.963231 8.262634 6.689606 5.504728 30 C 7.531642 7.918210 9.390637 7.716295 6.300311 31 C 8.912048 9.240829 10.691260 9.029622 7.717604 32 H 1.093776 2.823265 2.630371 2.152554 2.111236 33 H 2.846463 1.091785 3.460415 4.181899 2.627071 34 H 2.740071 1.089202 2.865918 4.220501 3.056180 35 H 2.164744 4.183626 3.546405 1.090377 2.748644 36 H 2.171368 4.245706 2.708146 1.092568 3.446718 37 H 2.164390 4.706681 4.020030 1.092510 2.727541 38 H 3.223578 2.419656 2.725613 3.777142 3.747607 39 H 3.731991 3.893602 2.128545 3.592881 4.922710 40 H 5.172481 5.055204 3.424071 5.672783 6.479240 41 H 5.610626 5.718482 3.422595 5.367504 7.013178 42 H 4.973383 2.865424 3.730863 6.257269 5.557336 43 H 4.951972 5.413300 7.177590 5.815891 3.497100 44 H 6.472003 4.456508 4.877884 7.259944 7.027141 45 H 6.342701 6.900924 8.601870 6.870140 4.849969 46 H 4.564265 5.051979 6.132628 4.695192 3.713792 47 H 8.289851 8.720070 10.406110 8.631805 6.868479 48 H 7.040509 7.365364 8.497533 7.038458 6.137057 16 17 18 19 20 16 C 0.000000 17 C 2.369271 0.000000 18 C 6.628877 6.789395 0.000000 19 C 1.383572 2.782695 7.989762 0.000000 20 C 2.754854 1.390241 8.127844 2.423874 0.000000 21 C 3.460327 4.158581 6.832738 4.182809 4.785941 22 C 6.653974 7.273560 1.367274 8.007865 8.542619 23 C 2.365350 2.385011 8.631381 1.386305 1.385329 24 C 7.895402 7.760035 1.475856 9.248620 9.132829 25 C 4.645630 4.199420 7.312126 5.258287 4.856354 26 C 9.119426 9.124546 2.510650 10.484676 10.491994 27 C 8.063181 7.514842 2.482806 9.369348 8.892913 28 C 10.305464 10.110519 3.780767 11.663566 11.490930 29 C 9.379553 8.678556 3.762160 10.667678 10.045070 30 C 10.424150 9.913509 4.270162 11.748905 11.290921 31 C 11.770460 11.131934 5.705758 13.080238 12.498864 32 H 2.762205 3.833781 4.311818 3.985277 4.803369 33 H 4.129282 4.477343 3.610539 5.454329 5.728009 34 H 2.917371 4.171699 4.675093 4.200997 5.169273 35 H 4.586446 3.822319 4.100153 5.607880 4.983955 36 H 3.409298 2.978156 5.354097 4.192025 3.833572 37 H 4.584537 4.608647 4.324412 5.548140 5.564671 38 H 3.999688 2.901187 4.894995 5.052825 4.213362 39 H 3.348783 1.082986 6.574502 3.865625 2.147187 40 H 2.151829 3.865077 8.647042 1.082435 3.409047 41 H 3.837927 2.163550 8.893972 3.398555 1.083159 42 H 3.352762 4.634739 7.080681 4.000871 5.142483 43 H 7.571070 8.311493 2.211100 8.914735 9.567567 44 H 5.533174 4.742239 8.041554 6.028094 5.291161 45 H 9.260225 9.527794 2.740856 10.626091 10.868125 46 H 7.283106 6.541779 2.669036 8.546965 7.911357 47 H 11.246610 11.146697 4.656399 12.612494 12.524958 48 H 9.703498 8.748340 4.629866 10.937635 10.082386 21 22 23 24 25 21 C 0.000000 22 C 6.879679 0.000000 23 C 4.774376 8.839564 0.000000 24 C 7.836467 2.539647 9.777202 0.000000 25 C 2.090080 7.713433 5.328745 8.014713 0.000000 26 C 8.954797 3.034654 11.085033 1.399992 9.207913 27 C 7.911374 3.764536 9.710323 1.400217 7.729685 28 C 9.984653 4.415056 12.180737 2.421164 10.025120 29 C 9.057160 4.947662 10.938726 2.420918 8.681506 30 C 10.032291 5.211480 12.116542 2.794522 9.787645 31 C 11.263773 6.623219 13.387050 4.230142 10.866698 32 H 4.820017 4.225005 4.838776 5.693827 5.966520 33 H 3.245468 3.839366 6.110790 4.601765 3.881584 34 H 2.647566 4.496217 5.154334 5.931969 4.136071 35 H 6.335506 4.873726 5.745677 4.903579 6.516338 36 H 6.010466 5.794048 4.343526 6.405419 6.493563 37 H 6.902845 4.663386 5.956920 5.392461 7.554034 38 H 3.716239 5.641075 5.106186 5.563381 3.203592 39 H 4.626139 7.249445 3.371262 7.374716 4.237088 40 H 4.656467 8.515180 2.160848 9.970232 5.972377 41 H 5.604044 9.411860 2.143075 9.802258 5.348941 42 H 1.080420 6.924151 4.847219 8.204838 3.149627 43 H 7.619229 1.079837 9.810083 2.943868 8.516788 44 H 3.133960 8.553217 5.894179 8.608385 1.080298 45 H 9.166097 2.746885 11.341250 2.161473 9.643456 46 H 7.228092 4.023015 8.793096 2.145238 6.931509 47 H 10.881892 5.079959 13.177937 3.404553 10.982990 48 H 9.330055 5.886427 11.078561 3.404470 8.717879 26 27 28 29 30 26 C 0.000000 27 C 2.413415 0.000000 28 C 1.385451 2.788282 0.000000 29 C 2.787248 1.385818 2.424637 0.000000 30 C 2.408354 2.408825 1.399634 1.399048 0.000000 31 C 3.720458 3.721970 2.454112 2.455399 1.435622 32 H 6.808219 6.141167 8.075816 7.519400 8.388426 33 H 5.737260 4.812476 6.808613 6.046974 6.942774 34 H 6.994075 6.339708 8.200256 7.647854 8.489636 35 H 6.203933 4.733207 7.151153 5.913704 7.028353 36 H 7.669388 6.399814 8.733524 7.636979 8.721400 37 H 6.501739 5.637587 7.612197 6.884575 7.781282 38 H 6.918280 5.150371 7.755338 6.222267 7.454700 39 H 8.767412 6.952061 9.645868 8.023472 9.317060 40 H 11.148590 10.198189 12.376087 11.523622 12.549742 41 H 11.184106 9.435250 12.110477 10.508985 11.805308 42 H 9.256336 8.445197 10.369257 9.649677 10.549236 43 H 2.931390 4.301678 4.261348 5.302666 5.287406 44 H 9.804263 8.174018 10.513949 9.006594 10.150442 45 H 1.084521 3.401804 2.132365 3.871608 3.385684 46 H 3.391135 1.083519 3.871722 2.148131 3.395292 47 H 2.147806 3.872342 1.084084 3.406118 2.156032 48 H 3.871413 2.148011 3.406080 1.084178 2.155219 31 32 33 34 35 31 C 0.000000 32 H 9.794898 0.000000 33 H 8.255694 3.321143 0.000000 34 H 9.853587 2.590889 1.779404 0.000000 35 H 8.277275 3.058808 4.270495 4.719863 0.000000 36 H 10.007669 2.497294 4.741477 4.532253 1.776502 37 H 9.099759 2.478489 4.899940 4.852738 1.774690 38 H 8.619907 4.035421 2.552470 3.476541 3.472826 39 H 10.466861 4.281397 4.515066 4.629138 3.486406 40 H 13.907627 4.522743 6.131516 4.672074 6.491160 41 H 12.949822 5.775379 6.578931 6.172679 5.532608 42 H 11.829620 4.735787 3.642645 2.544557 6.727576 43 H 6.628018 5.161879 4.670796 5.271658 5.931799 44 H 11.134010 6.905905 4.770233 5.187603 7.127830 45 H 4.584454 6.837073 5.992501 7.045558 6.643395 46 H 4.600673 5.573714 4.271787 5.807886 3.918937 47 H 2.673494 8.953447 7.722625 9.057743 8.155647 48 H 2.675269 8.048916 6.500020 8.154462 6.153658 36 37 38 39 40 36 H 0.000000 37 H 1.773010 0.000000 38 H 3.976618 4.812092 0.000000 39 H 3.098102 4.647205 2.431982 0.000000 40 H 5.012101 6.214866 6.026066 4.947977 0.000000 41 H 4.485721 6.254587 4.766643 2.497918 4.296285 42 H 6.230042 7.027395 4.529691 5.271413 4.240243 43 H 6.833909 5.631078 6.628616 8.308510 9.354467 44 H 7.183810 8.313686 3.729398 4.619034 6.771948 45 H 7.957892 6.673695 7.471805 9.280970 11.202556 46 H 5.595913 5.068323 4.196626 5.923576 9.427775 47 H 9.706822 8.504668 8.800649 10.707532 13.288036 48 H 7.900293 7.325148 6.279551 7.988310 11.850595 41 42 43 44 45 41 H 0.000000 42 H 6.049883 0.000000 43 H 10.455945 7.596922 0.000000 44 H 5.587305 4.165109 9.358993 0.000000 45 H 11.629576 9.345786 2.294237 10.321005 0.000000 46 H 8.410094 7.829107 4.765570 7.347387 4.293155 47 H 13.164606 11.220749 4.719684 11.481167 2.457254 48 H 10.443558 10.015709 6.319442 8.920712 4.955740 46 47 48 46 H 0.000000 47 H 4.955790 0.000000 48 H 2.481916 4.300101 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2837253 0.0627866 0.0598118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.5803183077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.5381094865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.001794 0.005846 0.002508 Rot= 1.000000 -0.000246 -0.000056 0.000306 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.77D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2576 167. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98538559 A.U. after 10 cycles NFock= 10 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 -0.000158985 -0.000038963 0.000050159 2 9 -0.000178535 -0.000319761 0.000127090 3 9 0.000035927 -0.000025544 0.000024106 4 8 -0.000082519 -0.000127966 0.000136816 5 7 0.000351826 0.000493958 -0.000398206 6 7 0.000192022 0.000169032 0.000067803 7 7 0.000526504 -0.000616360 -0.000309921 8 7 -0.000447609 0.000222843 0.000282655 9 7 -0.000136157 -0.000045873 0.000072335 10 6 -0.000030233 -0.000028235 0.000113048 11 6 -0.000025873 0.000359829 -0.000348696 12 6 0.000260380 0.000082500 -0.000021742 13 6 -0.000036994 0.000158785 -0.000268220 14 6 0.000063206 0.000069970 0.000058764 15 6 0.000281968 0.000076678 0.000002332 16 6 -0.000016830 -0.000041701 -0.000168474 17 6 0.000166523 -0.000169125 0.000252434 18 6 -0.000180896 -0.000093758 -0.000346146 19 6 -0.000071908 -0.000006084 -0.000089703 20 6 -0.000101219 -0.000064735 0.000100497 21 6 -0.000009632 0.000680429 -0.000708146 22 6 -0.000103380 0.000016538 0.000065805 23 6 0.000003386 0.000065013 -0.000015560 24 6 -0.000044707 0.000083321 -0.000160626 25 6 -0.000135098 -0.000805426 0.001105748 26 6 -0.000148085 0.000067018 -0.000214838 27 6 -0.000133955 -0.000185014 0.000422432 28 6 -0.000132753 0.000100632 -0.000257189 29 6 0.000186129 -0.000060858 0.000266221 30 6 0.000033307 -0.000022334 0.000084985 31 6 0.000323565 0.000092840 -0.000157783 32 1 -0.000224936 -0.000047898 0.000158494 33 1 0.000075565 -0.000053863 -0.000081793 34 1 0.000150314 0.000073510 -0.000082485 35 1 0.000035537 0.000080764 0.000021234 36 1 -0.000026000 0.000003221 0.000010746 37 1 0.000054765 -0.000033855 -0.000011379 38 1 -0.000209652 -0.000147369 0.000150896 39 1 0.000177134 0.000071403 0.000027274 40 1 0.000009740 0.000020149 -0.000050550 41 1 0.000000914 0.000001479 0.000064664 42 1 -0.000099939 0.000052103 -0.000062785 43 1 -0.000079889 0.000034823 -0.000022504 44 1 -0.000021338 -0.000044328 0.000104618 45 1 -0.000022345 -0.000051440 0.000026461 46 1 -0.000172527 -0.000066757 0.000023347 47 1 0.000037851 0.000035113 -0.000086437 48 1 0.000065430 -0.000014704 0.000042217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105748 RMS 0.000216442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930168 RMS 0.000210814 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= -3.67D-05 DEPred=-6.93D-05 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.5227D-01 3.1968D-01 Trust test= 5.29D-01 RLast= 1.07D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00235 0.00268 0.00344 0.00670 0.00680 Eigenvalues --- 0.01051 0.01087 0.01241 0.01426 0.01610 Eigenvalues --- 0.01610 0.01688 0.01700 0.01742 0.01791 Eigenvalues --- 0.01999 0.02095 0.02105 0.02154 0.02160 Eigenvalues --- 0.02178 0.02189 0.02191 0.02203 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02276 Eigenvalues --- 0.02279 0.02290 0.02290 0.02382 0.02468 Eigenvalues --- 0.02498 0.02554 0.02569 0.03797 0.04568 Eigenvalues --- 0.04794 0.05407 0.05427 0.05627 0.05688 Eigenvalues --- 0.05834 0.06406 0.07076 0.09173 0.12640 Eigenvalues --- 0.13966 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16150 0.16822 Eigenvalues --- 0.16969 0.18231 0.19493 0.21523 0.22006 Eigenvalues --- 0.22287 0.22531 0.23303 0.23630 0.23838 Eigenvalues --- 0.23886 0.24448 0.24630 0.24681 0.24829 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26036 0.27237 0.28547 0.28869 0.29210 Eigenvalues --- 0.29868 0.31092 0.32170 0.32769 0.34413 Eigenvalues --- 0.34502 0.34516 0.34594 0.34781 0.35124 Eigenvalues --- 0.35205 0.35381 0.35481 0.35492 0.35564 Eigenvalues --- 0.35632 0.35701 0.35747 0.35928 0.36010 Eigenvalues --- 0.36083 0.38433 0.40164 0.41946 0.42518 Eigenvalues --- 0.42949 0.43198 0.44767 0.45698 0.46052 Eigenvalues --- 0.46796 0.47067 0.47214 0.47468 0.47790 Eigenvalues --- 0.47856 0.48241 0.48445 0.49827 0.51892 Eigenvalues --- 0.52974 0.53229 0.55187 0.55975 0.59671 Eigenvalues --- 0.61333 0.65196 1.28099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.79593708D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.19431 0.28688 0.51881 Iteration 1 RMS(Cart)= 0.01860413 RMS(Int)= 0.00004749 Iteration 2 RMS(Cart)= 0.00010744 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30212 -0.00007 0.00114 -0.00140 -0.00026 3.30187 R2 3.24462 -0.00003 0.00110 -0.00127 -0.00017 3.24446 R3 2.55879 0.00011 0.00113 -0.00119 -0.00007 2.55873 R4 2.53050 -0.00004 -0.00186 0.00208 0.00022 2.53071 R5 2.65460 -0.00047 -0.00185 0.00151 -0.00034 2.65427 R6 1.83734 -0.00012 -0.00011 0.00005 -0.00006 1.83728 R7 2.55733 -0.00072 -0.00083 0.00023 -0.00060 2.55673 R8 2.73695 -0.00010 -0.00093 0.00102 0.00009 2.73704 R9 2.53566 0.00034 0.00150 -0.00134 0.00016 2.53583 R10 2.44849 -0.00018 -0.00142 0.00145 0.00003 2.44852 R11 2.60594 -0.00046 -0.00109 0.00069 -0.00040 2.60554 R12 2.49835 0.00020 0.00040 -0.00025 0.00015 2.49850 R13 2.49783 -0.00070 -0.00223 0.00188 -0.00035 2.49748 R14 2.56065 -0.00025 -0.00101 0.00082 -0.00020 2.56046 R15 2.19135 -0.00016 -0.00034 0.00031 -0.00002 2.19133 R16 2.94737 -0.00065 -0.00020 -0.00115 -0.00135 2.94602 R17 2.92711 -0.00001 -0.00013 -0.00009 -0.00022 2.92689 R18 2.90272 0.00005 -0.00028 0.00042 0.00014 2.90286 R19 2.89547 -0.00013 -0.00036 0.00018 -0.00018 2.89529 R20 2.84798 -0.00021 -0.00064 0.00031 -0.00033 2.84765 R21 2.06694 0.00027 0.00093 -0.00076 0.00017 2.06711 R22 2.06317 0.00005 0.00019 -0.00013 0.00006 2.06324 R23 2.05829 -0.00015 0.00013 -0.00022 -0.00009 2.05821 R24 2.63267 0.00027 -0.00032 0.00063 0.00031 2.63298 R25 2.63629 -0.00037 -0.00055 0.00023 -0.00031 2.63598 R26 2.06051 0.00003 -0.00012 0.00021 0.00009 2.06061 R27 2.06465 0.00002 0.00015 -0.00015 0.00000 2.06465 R28 2.06454 0.00005 0.00014 -0.00009 0.00005 2.06460 R29 2.61457 0.00007 -0.00014 0.00026 0.00012 2.61469 R30 2.62717 0.00004 -0.00027 0.00035 0.00008 2.62725 R31 2.04655 0.00012 0.00025 -0.00017 0.00008 2.04663 R32 2.58377 0.00015 0.00006 0.00010 0.00016 2.58393 R33 2.78896 -0.00017 -0.00041 0.00019 -0.00022 2.78874 R34 2.61974 -0.00016 0.00007 -0.00026 -0.00019 2.61954 R35 2.04550 -0.00005 -0.00012 0.00006 -0.00006 2.04545 R36 2.61789 -0.00017 -0.00001 -0.00019 -0.00020 2.61769 R37 2.04687 -0.00006 -0.00008 -0.00000 -0.00008 2.04679 R38 2.04170 -0.00004 0.00014 -0.00021 -0.00008 2.04162 R39 2.04060 -0.00007 -0.00017 0.00009 -0.00008 2.04051 R40 2.64560 -0.00017 -0.00089 0.00081 -0.00008 2.64552 R41 2.64603 -0.00051 -0.00087 0.00036 -0.00052 2.64551 R42 2.04147 -0.00010 -0.00018 0.00003 -0.00014 2.04132 R43 2.61812 0.00014 0.00004 0.00012 0.00017 2.61829 R44 2.04945 0.00005 0.00046 -0.00045 0.00001 2.04945 R45 2.61882 0.00022 0.00016 0.00007 0.00023 2.61905 R46 2.04756 0.00013 0.00043 -0.00028 0.00015 2.04770 R47 2.64492 -0.00030 -0.00069 0.00042 -0.00026 2.64466 R48 2.04862 -0.00002 0.00012 -0.00016 -0.00004 2.04858 R49 2.64382 -0.00016 -0.00046 0.00034 -0.00012 2.64369 R50 2.04880 -0.00004 0.00010 -0.00019 -0.00008 2.04872 R51 2.71293 0.00021 0.00064 -0.00043 0.00020 2.71314 A1 1.56047 -0.00024 -0.00119 0.00090 -0.00029 1.56018 A2 1.87849 -0.00046 -0.00040 -0.00085 -0.00125 1.87724 A3 2.09656 -0.00033 -0.00080 0.00037 -0.00043 2.09612 A4 1.90995 0.00015 -0.00054 0.00077 0.00023 1.91017 A5 2.26922 0.00017 0.00121 -0.00118 0.00003 2.26925 A6 1.95469 -0.00011 0.00055 -0.00098 -0.00043 1.95426 A7 1.79211 -0.00072 -0.00142 0.00004 -0.00138 1.79073 A8 1.79178 -0.00077 -0.00156 -0.00024 -0.00181 1.78997 A9 1.87618 0.00024 -0.00034 -0.00068 -0.00102 1.87516 A10 1.90298 -0.00032 -0.00105 -0.00033 -0.00138 1.90160 A11 1.93080 -0.00029 -0.00063 0.00011 -0.00052 1.93028 A12 1.92445 -0.00022 0.00036 -0.00053 -0.00018 1.92427 A13 1.90845 -0.00017 -0.00104 0.00202 0.00098 1.90943 A14 1.92055 0.00075 0.00264 -0.00060 0.00204 1.92259 A15 1.94334 0.00011 -0.00127 0.00139 0.00013 1.94347 A16 1.95889 -0.00022 -0.00153 0.00039 -0.00113 1.95776 A17 1.85580 0.00000 0.00042 -0.00012 0.00029 1.85610 A18 1.92495 0.00002 -0.00071 0.00051 -0.00019 1.92476 A19 1.90185 0.00002 0.00233 -0.00156 0.00076 1.90261 A20 1.87568 0.00006 0.00101 -0.00079 0.00022 1.87591 A21 1.93309 -0.00007 0.00062 -0.00089 -0.00027 1.93282 A22 1.89768 -0.00001 0.00012 -0.00040 -0.00028 1.89740 A23 1.87869 0.00010 0.00123 -0.00058 0.00065 1.87934 A24 1.89794 -0.00016 -0.00253 0.00180 -0.00073 1.89721 A25 1.94729 0.00014 0.00015 0.00056 0.00071 1.94800 A26 1.90847 -0.00002 0.00045 -0.00054 -0.00009 1.90838 A27 2.14585 0.00093 0.00196 -0.00085 0.00112 2.14696 A28 2.10632 -0.00085 -0.00186 0.00088 -0.00098 2.10534 A29 2.03100 -0.00008 -0.00010 -0.00004 -0.00013 2.03087 A30 1.92199 -0.00013 -0.00281 0.00270 -0.00011 1.92189 A31 1.92888 -0.00001 0.00014 -0.00013 0.00001 1.92890 A32 1.91931 0.00005 0.00067 -0.00056 0.00011 1.91943 A33 1.90136 0.00006 0.00086 -0.00088 -0.00002 1.90134 A34 1.89858 0.00002 0.00053 -0.00063 -0.00010 1.89848 A35 1.89315 0.00001 0.00066 -0.00056 0.00010 1.89324 A36 1.98509 0.00027 0.00053 -0.00003 0.00050 1.98559 A37 2.11504 -0.00014 0.00069 -0.00110 -0.00041 2.11463 A38 2.18303 -0.00013 -0.00121 0.00112 -0.00008 2.18295 A39 2.08172 0.00039 0.00043 0.00014 0.00057 2.08229 A40 2.04202 -0.00030 -0.00031 -0.00016 -0.00047 2.04155 A41 2.15942 -0.00009 -0.00011 0.00001 -0.00010 2.15932 A42 2.13219 0.00011 -0.00002 0.00020 0.00018 2.13237 A43 2.05688 -0.00021 -0.00237 0.00228 -0.00008 2.05680 A44 2.09408 0.00010 0.00239 -0.00248 -0.00009 2.09399 A45 2.00282 0.00004 -0.00038 0.00052 0.00014 2.00297 A46 2.07194 -0.00033 -0.00169 0.00115 -0.00054 2.07140 A47 2.20834 0.00028 0.00206 -0.00168 0.00038 2.20872 A48 2.04708 0.00007 0.00068 -0.00061 0.00007 2.04715 A49 2.11254 -0.00001 0.00020 -0.00022 -0.00002 2.11252 A50 2.12357 -0.00006 -0.00088 0.00083 -0.00005 2.12352 A51 2.06775 0.00004 0.00072 -0.00076 -0.00004 2.06771 A52 2.12109 -0.00000 0.00065 -0.00070 -0.00005 2.12104 A53 2.09434 -0.00004 -0.00137 0.00146 0.00009 2.09443 A54 1.92809 0.00042 0.00137 -0.00042 0.00095 1.92903 A55 2.14052 -0.00010 -0.00040 0.00031 -0.00009 2.14044 A56 2.21457 -0.00032 -0.00096 0.00010 -0.00086 2.21370 A57 1.92167 0.00004 0.00048 -0.00040 0.00008 1.92175 A58 2.11206 -0.00005 0.00057 -0.00086 -0.00029 2.11178 A59 2.24938 0.00002 -0.00106 0.00126 0.00020 2.24958 A60 2.06910 -0.00000 0.00045 -0.00051 -0.00005 2.06904 A61 2.08516 0.00005 0.00073 -0.00070 0.00003 2.08519 A62 2.12893 -0.00005 -0.00118 0.00121 0.00002 2.12895 A63 2.12230 0.00034 0.00169 -0.00111 0.00058 2.12288 A64 2.08299 -0.00028 -0.00161 0.00117 -0.00044 2.08255 A65 2.07789 -0.00006 -0.00009 -0.00005 -0.00014 2.07775 A66 2.00271 0.00092 0.00215 -0.00017 0.00198 2.00469 A67 2.12408 -0.00041 -0.00074 -0.00013 -0.00087 2.12321 A68 2.15638 -0.00050 -0.00141 0.00030 -0.00111 2.15528 A69 2.10723 0.00005 0.00014 -0.00006 0.00008 2.10731 A70 2.10106 -0.00005 -0.00078 0.00075 -0.00004 2.10102 A71 2.07482 0.00000 0.00063 -0.00068 -0.00005 2.07477 A72 2.10613 -0.00001 -0.00074 0.00079 0.00004 2.10617 A73 2.07557 -0.00013 -0.00193 0.00174 -0.00018 2.07539 A74 2.10149 0.00014 0.00267 -0.00253 0.00014 2.10163 A75 2.08922 0.00010 0.00087 -0.00075 0.00012 2.08934 A76 2.10072 0.00005 0.00104 -0.00095 0.00009 2.10081 A77 2.09323 -0.00015 -0.00191 0.00169 -0.00021 2.09302 A78 2.09017 0.00017 0.00164 -0.00145 0.00019 2.09036 A79 2.10038 -0.00002 0.00034 -0.00036 -0.00002 2.10036 A80 2.09264 -0.00015 -0.00198 0.00181 -0.00017 2.09246 A81 2.09569 -0.00024 -0.00183 0.00153 -0.00030 2.09539 A82 2.09248 0.00011 0.00062 -0.00048 0.00015 2.09263 A83 2.09501 0.00014 0.00120 -0.00105 0.00015 2.09516 A84 3.14077 -0.00002 -0.00041 0.00009 -0.00032 3.14045 A85 3.14089 -0.00001 -0.00011 0.00007 -0.00004 3.14086 D1 0.00702 0.00000 -0.00013 0.00016 0.00004 0.00706 D2 -3.14053 0.00005 0.00430 -0.00291 0.00139 -3.13914 D3 -0.00535 -0.00003 -0.00041 -0.00044 -0.00086 -0.00621 D4 3.12380 -0.00003 -0.00057 -0.00018 -0.00075 3.12305 D5 -2.82442 -0.00004 0.00481 -0.00466 0.00015 -2.82427 D6 -0.73823 -0.00035 0.00446 -0.00587 -0.00142 -0.73965 D7 1.37610 0.00019 0.00665 -0.00676 -0.00011 1.37598 D8 3.03438 0.00003 -0.00012 0.00053 0.00041 3.03480 D9 0.01106 0.00006 0.00083 0.00095 0.00178 0.01284 D10 -1.04003 0.00021 0.00128 0.00277 0.00406 -1.03597 D11 1.04443 -0.00003 -0.00137 0.00419 0.00282 1.04725 D12 3.11007 0.00001 -0.00009 0.00301 0.00292 3.11300 D13 1.95576 0.00016 -0.00008 0.00245 0.00237 1.95813 D14 -2.24297 -0.00007 -0.00273 0.00387 0.00113 -2.24183 D15 -0.17732 -0.00004 -0.00145 0.00268 0.00124 -0.17609 D16 -0.01741 -0.00007 -0.00083 -0.00100 -0.00183 -0.01924 D17 3.12899 -0.00007 -0.00273 0.00164 -0.00109 3.12790 D18 -3.02535 0.00001 0.00046 -0.00069 -0.00024 -3.02559 D19 0.12104 0.00000 -0.00144 0.00195 0.00050 0.12155 D20 -0.00657 0.00002 0.00063 0.00017 0.00080 -0.00577 D21 3.14125 -0.00002 -0.00400 0.00339 -0.00062 3.14064 D22 0.00232 -0.00005 -0.00098 -0.00053 -0.00152 0.00081 D23 -3.12673 -0.00001 0.00005 -0.00012 -0.00006 -3.12679 D24 -0.00147 -0.00004 -0.00064 -0.00060 -0.00125 -0.00272 D25 3.13424 -0.00003 -0.00091 0.00026 -0.00065 3.13359 D26 0.01527 0.00003 0.00039 0.00058 0.00097 0.01623 D27 -3.13138 0.00003 0.00239 -0.00220 0.00019 -3.13119 D28 -0.00853 0.00001 0.00018 0.00004 0.00021 -0.00831 D29 3.13907 -0.00001 0.00045 -0.00084 -0.00040 3.13867 D30 -0.91156 0.00008 0.01047 0.00454 0.01501 -0.89654 D31 1.25607 0.00003 0.00746 0.00655 0.01401 1.27008 D32 -2.98089 -0.00001 0.00811 0.00574 0.01385 -2.96705 D33 -2.98400 0.00046 0.01174 0.00564 0.01738 -2.96662 D34 -0.81637 0.00041 0.00872 0.00766 0.01638 -0.80000 D35 1.22985 0.00037 0.00937 0.00684 0.01621 1.24606 D36 1.18534 -0.00022 0.00892 0.00542 0.01434 1.19967 D37 -2.93022 -0.00027 0.00590 0.00743 0.01333 -2.91689 D38 -0.88400 -0.00031 0.00655 0.00662 0.01317 -0.87083 D39 1.24088 -0.00017 -0.00511 0.00136 -0.00375 1.23713 D40 -0.84342 -0.00003 -0.00404 0.00126 -0.00278 -0.84620 D41 -2.94981 0.00001 -0.00303 0.00039 -0.00263 -2.95245 D42 -2.98631 -0.00021 -0.00595 0.00003 -0.00592 -2.99223 D43 1.21257 -0.00007 -0.00488 -0.00007 -0.00495 1.20762 D44 -0.89382 -0.00003 -0.00386 -0.00094 -0.00481 -0.89862 D45 -0.87969 -0.00008 -0.00531 0.00181 -0.00350 -0.88319 D46 -2.96400 0.00006 -0.00424 0.00172 -0.00253 -2.96652 D47 1.21280 0.00010 -0.00323 0.00084 -0.00238 1.21041 D48 -3.04663 -0.00020 -0.01268 -0.00099 -0.01366 -3.06029 D49 0.08868 -0.00008 -0.00809 -0.00364 -0.01173 0.07695 D50 1.17347 -0.00022 -0.01123 -0.00147 -0.01270 1.16078 D51 -1.97440 -0.00010 -0.00665 -0.00412 -0.01077 -1.98517 D52 -0.94274 -0.00030 -0.01268 -0.00172 -0.01440 -0.95713 D53 2.19257 -0.00019 -0.00809 -0.00437 -0.01246 2.18010 D54 1.11921 -0.00010 -0.00140 -0.00144 -0.00284 1.11637 D55 -0.98235 -0.00008 -0.00075 -0.00201 -0.00276 -0.98511 D56 -3.07197 -0.00012 -0.00209 -0.00087 -0.00296 -3.07493 D57 -1.06746 0.00009 0.00201 -0.00333 -0.00132 -1.06879 D58 3.11416 0.00010 0.00267 -0.00391 -0.00124 3.11292 D59 1.02454 0.00006 0.00133 -0.00277 -0.00144 1.02310 D60 -3.12247 -0.00002 -0.00021 -0.00173 -0.00194 -3.12441 D61 1.05916 0.00000 0.00045 -0.00231 -0.00186 1.05730 D62 -1.03046 -0.00004 -0.00089 -0.00117 -0.00206 -1.03252 D63 1.92863 -0.00006 -0.00325 0.00243 -0.00082 1.92781 D64 -1.21963 -0.00001 0.00171 -0.00101 0.00070 -1.21893 D65 -2.17675 -0.00006 -0.00654 0.00491 -0.00163 -2.17837 D66 0.95818 -0.00001 -0.00158 0.00147 -0.00011 0.95807 D67 -0.10568 0.00002 -0.00353 0.00285 -0.00068 -0.10637 D68 3.02924 0.00007 0.00143 -0.00059 0.00083 3.03008 D69 -0.00054 -0.00010 0.00063 -0.00125 -0.00062 -0.00117 D70 3.13269 0.00004 0.00252 -0.00189 0.00063 3.13332 D71 -3.13610 -0.00021 -0.00378 0.00130 -0.00248 -3.13858 D72 -0.00287 -0.00007 -0.00188 0.00065 -0.00122 -0.00409 D73 -3.13493 -0.00003 -0.00256 0.00219 -0.00037 -3.13530 D74 0.01506 -0.00008 -0.00305 0.00238 -0.00068 0.01438 D75 0.00078 0.00008 0.00174 -0.00030 0.00144 0.00222 D76 -3.13242 0.00003 0.00124 -0.00011 0.00113 -3.13129 D77 3.13591 0.00015 0.00252 -0.00107 0.00145 3.13736 D78 -0.00330 0.00012 0.00201 -0.00092 0.00109 -0.00221 D79 0.00250 0.00001 0.00067 -0.00044 0.00022 0.00272 D80 -3.13671 -0.00002 0.00015 -0.00029 -0.00014 -3.13685 D81 0.00152 -0.00004 -0.00043 -0.00024 -0.00067 0.00085 D82 -3.14057 -0.00004 -0.00084 0.00041 -0.00044 -3.14100 D83 3.13454 0.00002 0.00006 -0.00041 -0.00035 3.13418 D84 -0.00755 0.00002 -0.00035 0.00024 -0.00012 -0.00767 D85 0.00298 0.00005 0.00087 0.00064 0.00151 0.00450 D86 -3.12490 0.00005 0.00102 0.00037 0.00140 -3.12351 D87 3.13089 -0.00000 -0.00030 0.00021 -0.00008 3.13081 D88 0.00300 0.00000 -0.00014 -0.00006 -0.00020 0.00281 D89 -2.94078 -0.00000 -0.00217 0.00236 0.00019 -2.94059 D90 0.20330 -0.00002 -0.00222 0.00194 -0.00028 0.20301 D91 0.21498 0.00004 -0.00097 0.00281 0.00184 0.21682 D92 -2.92413 0.00003 -0.00103 0.00239 0.00136 -2.92276 D93 -3.14144 -0.00002 -0.00043 0.00009 -0.00034 3.14140 D94 0.00001 0.00004 0.00078 -0.00015 0.00063 0.00065 D95 -0.00225 0.00001 0.00010 -0.00007 0.00003 -0.00222 D96 3.13921 0.00007 0.00130 -0.00030 0.00100 3.14021 D97 3.13952 0.00003 0.00033 0.00024 0.00057 3.14008 D98 -0.00194 -0.00003 -0.00089 0.00047 -0.00042 -0.00235 D99 -0.00159 0.00003 0.00073 -0.00040 0.00033 -0.00125 D100 3.14014 -0.00003 -0.00049 -0.00016 -0.00065 3.13949 D101 -3.12967 -0.00001 0.00040 -0.00068 -0.00028 -3.12994 D102 0.02547 0.00001 0.00129 -0.00131 -0.00002 0.02545 D103 0.00945 0.00001 0.00046 -0.00026 0.00020 0.00964 D104 -3.11860 0.00002 0.00134 -0.00089 0.00045 -3.11815 D105 3.13147 0.00000 -0.00061 0.00085 0.00024 3.13171 D106 -0.00836 -0.00001 -0.00150 0.00158 0.00008 -0.00827 D107 -0.00770 -0.00001 -0.00067 0.00045 -0.00022 -0.00792 D108 3.13566 -0.00002 -0.00156 0.00118 -0.00038 3.13528 D109 -0.00467 -0.00000 0.00008 -0.00017 -0.00009 -0.00476 D110 -3.13994 0.00001 0.00032 -0.00017 0.00015 -3.13980 D111 3.12359 -0.00002 -0.00080 0.00046 -0.00034 3.12324 D112 -0.01169 -0.00001 -0.00056 0.00046 -0.00011 -0.01179 D113 0.00121 0.00001 0.00033 -0.00020 0.00014 0.00135 D114 -3.13848 -0.00001 -0.00010 -0.00005 -0.00015 -3.13862 D115 3.14101 0.00002 0.00123 -0.00093 0.00030 3.14131 D116 0.00132 0.00001 0.00080 -0.00078 0.00002 0.00134 D117 -0.00197 -0.00000 -0.00042 0.00042 0.00001 -0.00196 D118 -3.14089 0.00001 0.00005 0.00027 0.00032 -3.14057 D119 3.13334 -0.00001 -0.00064 0.00041 -0.00023 3.13311 D120 -0.00559 0.00000 -0.00017 0.00026 0.00009 -0.00550 D121 0.00368 -0.00000 0.00021 -0.00024 -0.00003 0.00366 D122 -3.14058 -0.00001 -0.00026 -0.00009 -0.00035 -3.14092 D123 -3.13981 0.00001 0.00064 -0.00039 0.00025 -3.13955 D124 -0.00088 -0.00000 0.00017 -0.00024 -0.00007 -0.00095 Item Value Threshold Converged? Maximum Force 0.000930 0.000002 NO RMS Force 0.000211 0.000001 NO Maximum Displacement 0.067922 0.000006 NO RMS Displacement 0.018608 0.000004 NO Predicted change in Energy=-2.375847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746544 -1.722698 2.589262 2 9 0 -3.541012 -0.960366 1.780325 3 9 0 -7.002666 -0.939181 -1.363891 4 8 0 -0.820084 0.219046 -1.287407 5 7 0 -2.093213 2.012854 0.693162 6 7 0 1.549783 -1.062900 0.249166 7 7 0 -1.829616 2.721641 -0.428735 8 7 0 -3.633974 3.566263 0.630081 9 7 0 8.616121 1.022595 -1.652911 10 6 0 -1.510680 -0.231071 -0.150170 11 6 0 -0.881429 -1.594292 0.269416 12 6 0 -1.342466 0.809107 0.985015 13 6 0 -3.000210 -0.432565 -0.467017 14 6 0 -0.810642 -2.564019 -0.914648 15 6 0 0.482178 -1.424803 0.887988 16 6 0 -3.941043 -0.783538 0.498890 17 6 0 -3.479820 -0.262451 -1.765778 18 6 0 2.648617 -0.992682 1.079042 19 6 0 -5.287192 -0.959480 0.231739 20 6 0 -4.822126 -0.429342 -2.087101 21 6 0 -3.176688 2.522299 1.299173 22 6 0 2.401280 -1.312924 2.385159 23 6 0 -5.704878 -0.775028 -1.077104 24 6 0 3.943045 -0.574960 0.506533 25 6 0 -2.779727 3.641031 -0.418977 26 6 0 5.139170 -0.707280 1.221817 27 6 0 3.978699 -0.030341 -0.782637 28 6 0 6.342543 -0.296312 0.671622 29 6 0 5.177312 0.382024 -1.343095 30 6 0 6.365243 0.252234 -0.615688 31 6 0 7.610121 0.678258 -1.190234 32 1 0 -1.539754 -2.014513 1.035294 33 1 0 -0.285018 1.067544 1.069172 34 1 0 -1.696269 0.421920 1.939568 35 1 0 -0.144162 -2.170199 -1.682594 36 1 0 -1.802561 -2.712275 -1.348034 37 1 0 -0.430031 -3.532474 -0.581677 38 1 0 -0.995996 1.170776 -1.379786 39 1 0 -2.767321 0.001028 -2.537708 40 1 0 -5.981593 -1.228350 1.017305 41 1 0 -5.183083 -0.295104 -3.099438 42 1 0 -3.583088 2.108504 2.210674 43 1 0 3.083078 -1.319234 3.222456 44 1 0 -2.851397 4.390344 -1.193750 45 1 0 5.139506 -1.146316 2.213503 46 1 0 3.052361 0.065592 -1.336604 47 1 0 7.265434 -0.403132 1.230239 48 1 0 5.198306 0.805589 -2.340842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429296 0.000000 3 F 8.734505 4.676493 0.000000 4 O 4.610126 4.266784 6.290601 0.000000 5 N 5.061005 3.481103 6.086764 2.959943 0.000000 6 N 2.560581 5.317062 8.704116 3.101727 4.788405 7 N 5.957940 4.622337 6.405980 2.831864 1.352965 8 N 7.141459 4.671410 5.968504 4.774787 2.188835 9 N 9.352160 12.787303 15.744160 9.477407 11.007930 10 C 3.850260 2.894984 5.668902 1.404577 2.466932 11 C 2.836983 3.123794 6.369176 2.390744 3.828771 12 C 3.653438 2.932091 6.372734 2.405194 1.448381 13 C 5.004344 2.370989 4.132879 2.418799 2.854599 14 C 3.925562 4.158065 6.417404 2.807934 5.017750 15 C 1.747273 4.147050 7.831326 3.021667 4.299777 16 C 5.217772 1.354019 3.587159 3.733152 3.357384 17 C 6.241863 3.614648 3.609698 2.744973 3.625752 18 C 2.536054 6.229314 9.955805 4.370384 5.627353 19 C 6.522760 2.333938 2.342924 4.863310 4.387389 20 C 7.385881 4.108556 2.353236 4.132343 4.597951 21 C 5.922506 3.534571 5.806192 4.189147 1.341902 22 C 1.716894 5.983390 10.130610 5.119752 5.841586 23 C 7.480720 3.589091 1.339195 4.989351 4.893900 24 C 3.984054 7.601460 11.110343 5.151317 6.570238 25 C 7.088983 5.156485 6.301144 4.037865 2.087850 26 C 4.711277 8.701812 12.416273 6.531998 7.745061 27 C 4.967957 7.998735 11.034229 4.831697 6.574249 28 C 6.084991 9.967690 13.514851 7.443562 8.746125 29 C 6.286890 9.357720 12.251443 5.999868 7.724408 30 C 6.763271 10.263779 13.441736 7.216733 8.738327 31 C 8.194990 11.655774 14.703054 8.443262 9.974118 32 H 2.779772 2.381455 6.062659 3.301765 4.079590 33 H 3.340696 3.901238 7.421154 2.561193 2.074744 34 H 3.314940 2.310659 6.397130 3.349959 2.059651 35 H 4.386612 4.999409 6.975388 2.514266 5.190467 36 H 4.793693 3.984724 5.494106 3.092181 5.155367 37 H 3.835945 4.676858 7.108906 3.837200 5.928074 38 H 5.211716 4.583140 6.366494 0.972249 2.492006 39 H 6.450140 4.490911 4.494439 2.324331 3.865280 40 H 6.926995 2.571080 2.606972 5.835052 5.072472 41 H 8.340253 5.191441 2.595735 4.752217 5.409047 42 H 5.793717 3.099183 5.810285 4.841572 2.128783 43 H 2.454202 6.788747 11.086083 6.159533 6.655383 44 H 8.039008 6.160421 6.757649 4.640553 3.128536 45 H 4.446519 8.693309 12.659897 7.045375 8.037663 46 H 4.891544 7.364809 10.105141 3.875797 5.864190 47 H 6.788528 10.834776 14.511909 8.491245 9.680378 48 H 7.107484 9.822336 12.363752 6.137978 7.989301 6 7 8 9 10 6 N 0.000000 7 N 5.118851 0.000000 8 N 6.960286 2.256143 0.000000 9 N 7.609226 10.653581 12.717984 0.000000 10 C 3.196536 2.982922 4.420058 10.314165 0.000000 11 C 2.488690 4.473673 5.859856 10.037275 1.558968 12 C 3.522923 2.427713 3.602624 10.304255 1.548842 13 C 4.648944 3.364636 4.194747 11.767030 1.536130 14 C 3.029757 5.404870 6.923709 10.112996 2.552867 15 C 1.295704 4.926576 6.474562 8.866056 2.544455 16 C 5.503596 4.195819 4.362599 12.867585 2.575493 17 C 5.477009 3.662740 4.519176 12.164533 2.547291 18 C 1.378791 6.010337 7.775377 6.865567 4.403495 19 C 6.837780 5.093301 4.834683 14.169779 3.865034 20 C 6.816213 4.651236 4.975906 13.523429 3.841444 21 C 6.024591 2.200002 1.321611 12.248847 3.529479 22 C 2.313012 6.488158 7.956825 7.770772 4.785575 23 C 7.380513 5.259728 5.103914 14.444861 4.329711 24 C 2.456019 6.713115 8.635752 5.390085 5.503874 25 C 6.427911 1.322151 1.354936 11.757727 4.083615 26 C 3.735802 7.940138 9.776572 4.831741 6.806587 27 C 2.833801 6.437015 8.537219 4.834432 5.529338 28 C 4.872030 8.780832 10.698228 3.508864 7.896373 29 C 4.216879 7.443581 9.574526 3.511656 6.821157 30 C 5.066183 8.560879 10.607501 2.595330 7.904458 31 C 6.467705 9.688340 11.750906 1.159600 9.224837 32 H 3.326981 4.965738 5.974530 10.935825 2.141690 33 H 2.928771 2.713953 4.201416 9.308170 2.162277 34 H 3.949558 3.303839 3.918717 10.936732 2.197236 35 H 2.797723 5.323816 7.101707 9.324021 2.824165 36 H 4.063212 5.511197 6.832792 11.072088 2.770640 37 H 3.272424 6.410631 7.881984 10.184747 3.500467 38 H 3.758162 2.001150 4.091069 9.617138 1.934432 39 H 5.247475 3.567744 4.847357 11.463386 2.708017 40 H 7.572254 5.910362 5.352529 15.009666 4.727223 41 H 7.558713 5.242056 5.587415 13.937245 4.710502 42 H 6.344421 3.227550 2.150796 12.842398 3.916896 43 H 3.355168 7.334468 8.700992 7.737437 5.801837 44 H 7.154737 2.100918 2.148929 11.960624 4.923826 45 H 4.092884 8.397093 10.084125 5.633842 7.116853 46 H 2.458842 5.631388 7.799335 5.654319 4.724085 47 H 5.836648 9.758910 11.615221 3.488497 8.885679 48 H 4.848826 7.531208 9.718892 3.493107 7.133315 11 12 13 14 15 11 C 0.000000 12 C 2.549699 0.000000 13 C 2.526099 2.529479 0.000000 14 C 1.532119 3.907625 3.088313 0.000000 15 C 1.506911 2.886016 3.866213 2.493731 0.000000 16 C 3.173518 3.086331 1.393315 3.868800 4.486368 17 C 3.559137 3.644638 1.394900 3.625762 4.908255 18 C 3.671329 4.379957 5.883306 4.290732 2.217361 19 C 4.451422 4.388188 2.448711 4.891651 5.825188 20 C 4.737022 4.804133 2.438044 4.692920 6.162608 21 C 4.824410 2.529445 3.446998 6.030739 5.397776 22 C 3.915574 4.525379 6.171389 4.771835 2.436594 23 C 5.074443 5.078628 2.793692 5.213485 6.524068 24 C 4.936681 5.484634 7.012622 5.345433 3.584040 25 C 5.611242 3.472278 4.079842 6.528831 6.165295 26 C 6.159665 6.660863 8.317279 6.588796 4.723754 27 C 5.212831 5.669573 6.997612 5.419847 4.118394 28 C 7.350666 7.770426 9.412869 7.669864 5.971950 29 C 6.573763 6.936137 8.264559 6.687176 5.503330 30 C 7.530427 7.891840 9.391633 7.714531 6.299520 31 C 8.910751 9.213992 10.692806 9.027600 7.716829 32 H 1.093867 2.830950 2.625344 2.153100 2.111318 33 H 2.842655 1.091819 3.461571 4.171340 2.614041 34 H 2.741985 1.089156 2.867413 4.224538 3.043327 35 H 2.164619 4.174725 3.557247 1.090427 2.748783 36 H 2.171293 4.249110 2.721697 1.092568 3.446361 37 H 2.164410 4.704932 4.028449 1.092538 2.726595 38 H 3.221583 2.417257 2.724101 3.768210 3.750310 39 H 3.739195 3.884943 2.128380 3.611424 4.932305 40 H 5.167681 5.066930 3.424198 5.679365 6.468049 41 H 5.616164 5.714226 3.422495 5.388833 7.019328 42 H 4.977765 2.865495 3.737220 6.267900 5.546183 43 H 4.951103 5.396426 7.169713 5.816028 3.496508 44 H 6.468192 4.455239 4.879625 7.252982 7.018710 45 H 6.342856 6.881048 8.599396 6.870188 4.850284 46 H 4.561713 5.025658 6.134979 4.692089 3.711594 47 H 8.289356 8.696297 10.405047 8.630931 6.868297 48 H 7.038185 7.337781 8.500583 7.035321 6.135296 16 17 18 19 20 16 C 0.000000 17 C 2.369174 0.000000 18 C 6.618454 6.795880 0.000000 19 C 1.383634 2.782539 7.980984 0.000000 20 C 2.754835 1.390283 8.133500 2.423707 0.000000 21 C 3.486151 4.152186 6.807182 4.209089 4.783984 22 C 6.638021 7.274690 1.367359 7.992168 8.541629 23 C 2.365364 2.384930 8.630019 1.386202 1.385223 24 C 7.886850 7.769169 1.475738 9.242330 9.142012 25 C 4.665614 4.188218 7.292618 5.279727 4.849946 26 C 9.109265 9.132940 2.510914 10.476301 10.500172 27 C 8.058035 7.526616 2.482150 9.367443 8.905917 28 C 10.296571 10.120321 3.781006 11.656931 11.501222 29 C 9.375278 8.691372 3.761763 10.667032 10.059852 30 C 10.417996 9.925366 4.270273 11.745878 11.304284 31 C 11.765177 11.144639 5.705977 13.078413 12.513670 32 H 2.751221 3.831395 4.311439 3.975184 4.799593 33 H 4.137420 4.473543 3.584807 5.461856 5.726088 34 H 2.927062 4.168814 4.649693 4.209474 5.168142 35 H 4.593256 3.843571 4.100341 5.619721 5.007750 36 H 3.421149 2.998225 5.353567 4.208400 3.856914 37 H 4.588189 4.625620 4.322802 5.556434 5.584463 38 H 4.002758 2.893529 4.899958 5.054638 4.207130 39 H 3.348745 1.083029 6.587923 3.865509 2.147205 40 H 2.151850 3.864891 8.633648 1.082404 3.408829 41 H 3.837864 2.163520 8.904035 3.398379 1.083114 42 H 3.379681 4.630795 7.052098 4.028981 5.142641 43 H 7.552685 8.310891 2.211247 8.895799 9.564286 44 H 5.551704 4.729760 8.024507 6.048615 5.283108 45 H 9.248129 9.534605 2.741374 10.615006 10.873977 46 H 7.279957 6.554479 2.668015 8.547434 7.925640 47 H 11.236757 11.156003 4.656761 12.604561 12.534534 48 H 9.701397 8.762493 4.629287 10.939804 10.099431 21 22 23 24 25 21 C 0.000000 22 C 6.855803 0.000000 23 C 4.786524 8.830991 0.000000 24 C 7.804607 2.539856 9.779078 0.000000 25 C 2.088345 7.697252 5.337717 7.989168 0.000000 26 C 8.921303 3.035820 11.085261 1.399948 9.181990 27 C 7.877148 3.764067 9.716632 1.399943 7.699840 28 C 9.947570 4.416249 12.183086 2.421258 9.995393 29 C 9.019516 4.947634 10.946761 2.420817 8.648097 30 C 9.993415 5.212274 12.122541 2.794758 9.754646 31 C 11.222874 6.624218 13.394553 4.230487 10.831519 32 H 4.830304 4.224466 4.831854 5.693241 5.969725 33 H 3.245145 3.822911 6.113629 4.570656 3.880850 34 H 2.648270 4.471929 5.157707 5.903323 4.135129 35 H 6.332983 4.874506 5.764953 4.903298 6.504869 36 H 6.024674 5.793720 4.365136 6.404648 6.494806 37 H 6.909558 4.663137 5.972685 5.390259 7.550280 38 H 3.709293 5.646686 5.104051 5.567757 3.194841 39 H 4.609343 7.257791 3.371182 7.391088 4.211745 40 H 4.691941 8.494159 2.160700 9.959230 6.002144 41 H 5.595638 9.414846 2.142996 9.816698 5.334244 42 H 1.080380 6.895599 4.860683 8.169930 3.147872 43 H 7.592171 1.079794 9.798497 2.944440 8.499220 44 H 3.132104 8.539700 5.902291 8.585433 1.080222 45 H 9.135306 2.748655 11.338723 2.161415 9.620961 46 H 7.196095 4.021907 8.801320 2.144943 6.902105 47 H 10.844390 5.081491 13.179193 3.404635 10.953557 48 H 9.291788 5.886130 11.089401 3.404282 8.682298 26 27 28 29 30 26 C 0.000000 27 C 2.413043 0.000000 28 C 1.385538 2.788077 0.000000 29 C 2.786901 1.385941 2.424251 0.000000 30 C 2.408391 2.409007 1.399495 1.398981 0.000000 31 C 3.720660 3.722295 2.454190 2.455541 1.435730 32 H 6.808206 6.139636 8.075585 7.517918 8.387661 33 H 5.709213 4.776382 6.778105 6.010492 6.908651 34 H 6.965162 6.310325 8.169825 7.617321 8.458494 35 H 6.203977 4.731479 7.150604 5.911614 7.027007 36 H 7.668883 6.398078 8.732617 7.635007 8.719958 37 H 6.500024 5.634024 7.609946 6.880796 7.778234 38 H 6.923561 5.152364 7.759818 6.223601 7.457574 39 H 8.783412 6.970656 9.663221 8.042975 9.336006 40 H 11.134842 10.192273 12.364163 11.518939 12.542056 41 H 11.197859 9.453883 12.126869 10.530006 11.825077 42 H 9.218690 8.409232 10.328115 9.610131 10.507300 43 H 2.933352 4.301645 4.263477 5.303240 5.288995 44 H 9.781099 8.146268 10.486796 8.974915 10.119515 45 H 1.084524 3.401430 2.132416 3.871258 3.385660 46 H 3.390814 1.083597 3.871594 2.148391 3.395547 47 H 2.147924 3.872115 1.084062 3.405697 2.155758 48 H 3.871022 2.148074 3.405643 1.084134 2.155018 31 32 33 34 35 31 C 0.000000 32 H 9.794090 0.000000 33 H 8.221295 3.327850 0.000000 34 H 9.821928 2.603538 1.779340 0.000000 35 H 8.275569 3.059221 4.251474 4.716797 0.000000 36 H 10.005958 2.497237 4.736333 4.543435 1.776531 37 H 9.096409 2.479978 4.889428 4.857702 1.774692 38 H 8.622283 4.034148 2.552164 3.474086 3.461131 39 H 10.486450 4.282017 4.506536 4.622802 3.510899 40 H 13.901190 4.510910 6.142051 4.683798 6.500164 41 H 12.971452 5.772887 6.574585 6.169569 5.560050 42 H 11.785572 4.749315 3.641962 2.545221 6.729862 43 H 6.629927 5.161169 4.655901 5.245911 5.932852 44 H 11.100584 6.907332 4.769499 5.186559 7.113987 45 H 4.584586 6.837723 5.969601 7.018706 6.644175 46 H 4.601082 5.571379 4.234356 5.780118 3.916150 47 H 2.673370 8.953540 7.694033 9.027512 8.155319 48 H 2.675250 8.046907 6.462480 8.124301 6.150656 36 37 38 39 40 36 H 0.000000 37 H 1.773095 0.000000 38 H 3.966061 4.803942 0.000000 39 H 3.115783 4.666328 2.417992 0.000000 40 H 5.026050 6.219773 6.029762 4.947831 0.000000 41 H 4.509775 6.277833 4.757910 2.497827 4.296062 42 H 6.250967 7.039860 4.523691 5.258713 4.279200 43 H 6.833696 5.631323 6.634729 8.315633 9.329481 44 H 7.181300 8.307148 3.720584 4.591230 6.801222 45 H 7.957956 6.672821 7.478304 9.295608 11.185548 46 H 5.593474 5.063897 4.196724 5.942687 9.424835 47 H 9.706088 8.502706 8.805716 10.724595 13.274413 48 H 7.897668 7.320630 6.279042 8.008576 11.849228 41 42 43 44 45 41 H 0.000000 42 H 6.044387 0.000000 43 H 10.456797 7.563786 0.000000 44 H 5.569725 4.163204 9.344525 0.000000 45 H 11.640780 9.310076 2.297125 10.301384 0.000000 46 H 8.429723 7.796529 4.764842 7.319717 4.292803 47 H 13.180415 11.178550 4.722316 11.454405 2.457376 48 H 10.467102 9.976310 6.319758 8.886170 4.955345 46 47 48 46 H 0.000000 47 H 4.955640 0.000000 48 H 2.482169 4.299610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2838888 0.0629434 0.0598404 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.1540996061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.1119121510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.001086 -0.001669 0.001855 Rot= 1.000000 -0.000048 -0.000008 -0.000037 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3030 1919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540570 A.U. after 10 cycles NFock= 10 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 -0.000123580 -0.000020416 -0.000015724 2 9 0.000073073 0.000011894 0.000033493 3 9 0.000103666 0.000010022 0.000037674 4 8 -0.000028021 -0.000035241 0.000037757 5 7 0.000015778 -0.000091539 -0.000069376 6 7 0.000045411 -0.000014264 0.000114174 7 7 0.000074313 0.000007484 0.000096897 8 7 0.000056677 -0.000088370 -0.000034864 9 7 -0.000125561 -0.000038185 0.000055319 10 6 0.000060436 -0.000049410 -0.000045799 11 6 0.000028946 0.000077109 -0.000118998 12 6 -0.000078748 0.000130973 -0.000077920 13 6 0.000037653 -0.000001575 -0.000104406 14 6 0.000010719 0.000040228 0.000002879 15 6 0.000199321 -0.000143155 -0.000004430 16 6 -0.000009000 0.000020170 -0.000006055 17 6 0.000047254 -0.000048881 0.000091889 18 6 -0.000054851 0.000100462 -0.000131722 19 6 0.000020609 0.000014753 -0.000063072 20 6 -0.000031808 -0.000039687 0.000072733 21 6 0.000077556 0.000326458 -0.000155676 22 6 0.000012742 -0.000035255 0.000021369 23 6 -0.000131376 0.000004221 -0.000081423 24 6 0.000036003 0.000015710 -0.000060806 25 6 -0.000198331 -0.000097205 0.000197000 26 6 -0.000069764 0.000061106 -0.000160454 27 6 -0.000060008 -0.000050811 0.000158078 28 6 -0.000152598 0.000035665 -0.000129079 29 6 0.000085624 -0.000071520 0.000221678 30 6 0.000032802 0.000003539 0.000000933 31 6 0.000245452 0.000070305 -0.000094014 32 1 0.000019105 -0.000067800 0.000062028 33 1 -0.000005208 -0.000042170 -0.000029744 34 1 -0.000085609 -0.000050584 0.000042202 35 1 -0.000020706 0.000039079 0.000082129 36 1 -0.000082744 0.000035098 -0.000017695 37 1 -0.000004415 -0.000028677 0.000019854 38 1 -0.000012028 0.000029924 -0.000003406 39 1 0.000117344 0.000003416 0.000027811 40 1 0.000007492 0.000006248 -0.000026079 41 1 -0.000013044 -0.000000356 0.000036012 42 1 -0.000056991 0.000014749 0.000009186 43 1 -0.000006328 0.000016743 -0.000033051 44 1 -0.000012967 0.000011118 0.000022281 45 1 -0.000030987 -0.000047738 0.000039633 46 1 -0.000097864 -0.000050505 0.000021581 47 1 0.000036772 0.000024572 -0.000051498 48 1 0.000047792 0.000002300 0.000010700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326458 RMS 0.000078717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238306 RMS 0.000067292 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= -2.01D-05 DEPred=-2.38D-05 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 4.2426D-01 1.7171D-01 Trust test= 8.47D-01 RLast= 5.72D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00235 0.00333 0.00404 0.00678 0.00712 Eigenvalues --- 0.01013 0.01087 0.01245 0.01431 0.01610 Eigenvalues --- 0.01610 0.01686 0.01709 0.01746 0.01790 Eigenvalues --- 0.02001 0.02099 0.02104 0.02154 0.02160 Eigenvalues --- 0.02173 0.02189 0.02191 0.02204 0.02207 Eigenvalues --- 0.02216 0.02219 0.02244 0.02250 0.02276 Eigenvalues --- 0.02278 0.02290 0.02336 0.02397 0.02476 Eigenvalues --- 0.02500 0.02560 0.02573 0.03825 0.04552 Eigenvalues --- 0.04808 0.05285 0.05414 0.05627 0.05686 Eigenvalues --- 0.05900 0.06595 0.07219 0.09226 0.12649 Eigenvalues --- 0.14878 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16029 0.16126 0.16901 Eigenvalues --- 0.17226 0.18561 0.19585 0.21906 0.22146 Eigenvalues --- 0.22337 0.22593 0.23270 0.23636 0.23842 Eigenvalues --- 0.24042 0.24237 0.24675 0.24735 0.24905 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25210 Eigenvalues --- 0.25809 0.26875 0.28034 0.28999 0.29350 Eigenvalues --- 0.29758 0.30549 0.31879 0.32913 0.34411 Eigenvalues --- 0.34511 0.34531 0.34601 0.34819 0.35115 Eigenvalues --- 0.35262 0.35397 0.35474 0.35492 0.35543 Eigenvalues --- 0.35625 0.35683 0.35718 0.35929 0.35997 Eigenvalues --- 0.36038 0.38452 0.40158 0.41954 0.42525 Eigenvalues --- 0.43093 0.43231 0.44860 0.45784 0.46076 Eigenvalues --- 0.46688 0.46831 0.47317 0.47517 0.47749 Eigenvalues --- 0.47838 0.48097 0.48248 0.49572 0.51686 Eigenvalues --- 0.52990 0.53373 0.54866 0.56399 0.59106 Eigenvalues --- 0.61350 0.65199 1.28228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.05865467D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.32960 0.35151 0.16309 0.15579 Iteration 1 RMS(Cart)= 0.01076978 RMS(Int)= 0.00001554 Iteration 2 RMS(Cart)= 0.00003705 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30187 -0.00005 0.00056 -0.00063 -0.00007 3.30180 R2 3.24446 0.00009 0.00049 -0.00029 0.00020 3.24466 R3 2.55873 0.00005 0.00043 -0.00033 0.00011 2.55883 R4 2.53071 -0.00011 -0.00078 0.00061 -0.00017 2.53054 R5 2.65427 -0.00005 -0.00039 0.00017 -0.00022 2.65405 R6 1.83728 0.00003 -0.00000 0.00002 0.00001 1.83730 R7 2.55673 -0.00010 0.00014 -0.00037 -0.00023 2.55650 R8 2.73704 0.00008 -0.00040 0.00047 0.00007 2.73711 R9 2.53583 0.00009 0.00039 -0.00019 0.00020 2.53602 R10 2.44852 -0.00012 -0.00051 0.00033 -0.00018 2.44835 R11 2.60554 -0.00021 -0.00009 -0.00027 -0.00036 2.60518 R12 2.49850 0.00008 0.00003 0.00009 0.00012 2.49862 R13 2.49748 -0.00020 -0.00051 0.00015 -0.00037 2.49712 R14 2.56046 -0.00022 -0.00020 -0.00011 -0.00031 2.56015 R15 2.19133 -0.00014 -0.00010 0.00002 -0.00008 2.19125 R16 2.94602 0.00003 0.00089 -0.00106 -0.00017 2.94585 R17 2.92689 0.00005 0.00014 -0.00008 0.00006 2.92695 R18 2.90286 -0.00022 -0.00020 -0.00019 -0.00039 2.90247 R19 2.89529 -0.00013 -0.00000 -0.00029 -0.00029 2.89500 R20 2.84765 -0.00001 0.00002 -0.00013 -0.00011 2.84754 R21 2.06711 0.00006 0.00021 -0.00004 0.00018 2.06729 R22 2.06324 -0.00002 0.00002 -0.00003 -0.00000 2.06323 R23 2.05821 0.00008 0.00008 0.00003 0.00011 2.05832 R24 2.63298 -0.00008 -0.00032 0.00026 -0.00006 2.63292 R25 2.63598 -0.00020 0.00003 -0.00034 -0.00032 2.63566 R26 2.06061 -0.00006 -0.00011 0.00003 -0.00008 2.06053 R27 2.06465 0.00008 0.00005 0.00008 0.00013 2.06478 R28 2.06460 0.00003 0.00001 0.00005 0.00006 2.06466 R29 2.61469 0.00000 -0.00013 0.00015 0.00002 2.61471 R30 2.62725 0.00004 -0.00015 0.00019 0.00004 2.62730 R31 2.04663 0.00006 0.00004 0.00008 0.00012 2.04674 R32 2.58393 0.00004 -0.00009 0.00017 0.00008 2.58401 R33 2.78874 -0.00006 0.00002 -0.00017 -0.00015 2.78859 R34 2.61954 -0.00002 0.00016 -0.00020 -0.00004 2.61950 R35 2.04545 -0.00002 -0.00000 -0.00005 -0.00005 2.04539 R36 2.61769 -0.00005 0.00014 -0.00022 -0.00008 2.61761 R37 2.04679 -0.00003 0.00003 -0.00009 -0.00006 2.04673 R38 2.04162 0.00002 0.00010 -0.00007 0.00003 2.04165 R39 2.04051 -0.00003 -0.00000 -0.00007 -0.00007 2.04045 R40 2.64552 -0.00014 -0.00025 0.00002 -0.00022 2.64529 R41 2.64551 -0.00024 0.00007 -0.00048 -0.00041 2.64510 R42 2.04132 -0.00001 0.00004 -0.00008 -0.00004 2.04128 R43 2.61829 0.00004 -0.00010 0.00018 0.00008 2.61837 R44 2.04945 0.00006 0.00015 -0.00004 0.00011 2.04956 R45 2.61905 0.00010 -0.00011 0.00027 0.00016 2.61921 R46 2.04770 0.00007 0.00004 0.00011 0.00015 2.04785 R47 2.64466 -0.00016 -0.00005 -0.00021 -0.00026 2.64440 R48 2.04858 0.00000 0.00007 -0.00007 0.00000 2.04858 R49 2.64369 -0.00010 -0.00007 -0.00010 -0.00017 2.64353 R50 2.04872 -0.00001 0.00009 -0.00011 -0.00002 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D116 0.00134 0.00001 0.00026 -0.00003 0.00023 0.00157 D117 -0.00196 -0.00000 -0.00015 0.00007 -0.00007 -0.00203 D118 -3.14057 0.00000 -0.00021 0.00036 0.00015 -3.14042 D119 3.13311 -0.00001 -0.00006 -0.00018 -0.00023 3.13288 D120 -0.00550 -0.00000 -0.00012 0.00011 -0.00001 -0.00551 D121 0.00366 0.00000 0.00009 -0.00005 0.00004 0.00369 D122 -3.14092 -0.00000 0.00016 -0.00034 -0.00019 -3.14111 D123 -3.13955 0.00001 0.00004 0.00021 0.00026 -3.13930 D124 -0.00095 0.00000 0.00011 -0.00008 0.00003 -0.00092 Item Value Threshold Converged? Maximum Force 0.000238 0.000002 NO RMS Force 0.000067 0.000001 NO Maximum Displacement 0.050460 0.000006 NO RMS Displacement 0.010774 0.000004 NO Predicted change in Energy=-4.488006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751158 -1.721291 2.595954 2 9 0 -3.552880 -0.956952 1.777815 3 9 0 -6.992521 -0.944002 -1.390593 4 8 0 -0.813665 0.223909 -1.272844 5 7 0 -2.098117 2.014125 0.702388 6 7 0 1.549485 -1.062973 0.253668 7 7 0 -1.827429 2.724094 -0.416924 8 7 0 -3.638557 3.567951 0.631678 9 7 0 8.609739 1.019669 -1.671124 10 6 0 -1.509994 -0.228968 -0.140352 11 6 0 -0.881731 -1.592434 0.279582 12 6 0 -1.349608 0.809705 0.997385 13 6 0 -2.997088 -0.431960 -0.466553 14 6 0 -0.814367 -2.562545 -0.904172 15 6 0 0.483378 -1.424368 0.895081 16 6 0 -3.944237 -0.782283 0.493349 17 6 0 -3.467513 -0.264980 -1.768896 18 6 0 2.650111 -0.992625 1.080840 19 6 0 -5.288320 -0.959860 0.216987 20 6 0 -4.807396 -0.433670 -2.099363 21 6 0 -3.184986 2.523678 1.302432 22 6 0 2.405629 -1.312081 2.387730 23 6 0 -5.697021 -0.778090 -1.095041 24 6 0 3.942975 -0.575580 0.504527 25 6 0 -2.777957 3.643181 -0.411928 26 6 0 5.141375 -0.708079 1.215726 27 6 0 3.974591 -0.031613 -0.784788 28 6 0 6.343089 -0.297653 0.661412 29 6 0 5.171636 0.380208 -1.349199 30 6 0 6.362027 0.250484 -0.625982 31 6 0 7.605295 0.675783 -1.204855 32 1 0 -1.539181 -2.011622 1.046910 33 1 0 -0.292639 1.067616 1.088820 34 1 0 -1.709915 0.421067 1.948979 35 1 0 -0.148017 -2.169794 -1.672717 36 1 0 -1.807210 -2.708666 -1.336334 37 1 0 -0.435243 -3.531744 -0.571558 38 1 0 -0.990348 1.175587 -1.364359 39 1 0 -2.749326 -0.002535 -2.535977 40 1 0 -5.988014 -1.228041 0.998039 41 1 0 -5.161398 -0.301703 -3.114415 42 1 0 -3.597290 2.109055 2.210918 43 1 0 3.089331 -1.317834 3.223432 44 1 0 -2.844894 4.393345 -1.186270 45 1 0 5.144769 -1.147172 2.207444 46 1 0 3.046253 0.063859 -1.335631 47 1 0 7.267933 -0.404648 1.216759 48 1 0 5.189687 0.803266 -2.347207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447281 0.000000 3 F 8.744215 4.676548 0.000000 4 O 4.604354 4.266644 6.289367 0.000000 5 N 5.065303 3.478531 6.089850 2.959093 0.000000 6 N 2.560667 5.326199 8.699632 3.093668 4.793212 7 N 5.957180 4.619974 6.409456 2.830414 1.352844 8 N 7.148711 4.668589 5.974644 4.773870 2.189140 9 N 9.352974 12.795762 15.727848 9.465326 11.012751 10 C 3.850611 2.895290 5.668551 1.404461 2.467299 11 C 2.836990 3.127871 6.368021 2.390347 3.829572 12 C 3.657127 2.929941 6.373413 2.405063 1.448419 13 C 5.009059 2.371015 4.132738 2.418182 2.856204 14 C 3.925489 4.155772 6.405144 2.810737 5.017465 15 C 1.747237 4.158013 7.832248 3.016461 4.304007 16 C 5.229667 1.354076 3.587119 3.732605 3.357343 17 C 6.242591 3.614591 3.609690 2.743719 3.629987 18 C 2.536247 6.242127 9.954430 4.360908 5.632889 19 C 6.535637 2.334083 2.342833 4.862452 4.388347 20 C 7.389282 4.108545 2.353203 4.131033 4.602357 21 C 5.931795 3.532155 5.811584 4.188573 1.342006 22 C 1.716999 6.000162 10.135898 5.111058 5.847029 23 C 7.489465 3.589238 1.339104 4.988264 4.896868 24 C 3.984272 7.612789 11.104607 5.140414 6.575752 25 C 7.090809 5.153320 6.305758 4.036217 2.087512 26 C 4.712285 8.715960 12.412896 6.521049 7.751397 27 C 4.967389 8.005374 11.021660 4.819843 6.578337 28 C 6.085958 9.980543 13.508033 7.431857 8.752140 29 C 6.286585 9.363941 12.236092 5.987828 7.728389 30 C 6.763921 10.273341 13.429646 7.204838 8.743514 31 C 8.195810 11.664777 14.688581 8.431352 9.979225 32 H 2.780195 2.387789 6.067961 3.302306 4.078939 33 H 3.337509 3.899073 7.421760 2.561400 2.074840 34 H 3.326433 2.307543 6.397036 3.349966 2.059739 35 H 4.385342 4.997024 6.959123 2.516505 5.191261 36 H 4.794063 3.976656 5.477630 3.096959 5.152258 37 H 3.836460 4.676406 7.096839 3.839262 5.928301 38 H 5.206614 4.581217 6.365487 0.972257 2.490330 39 H 6.445482 4.490592 4.494770 2.322406 3.870142 40 H 6.943563 2.571267 2.606775 5.834292 5.072509 41 H 8.341574 5.191396 2.595596 4.750835 5.414308 42 H 5.807650 3.096765 5.815465 4.841378 2.128895 43 H 2.454294 6.807276 11.093814 6.150353 6.660873 44 H 8.039004 6.157330 6.762531 4.638705 3.128161 45 H 4.447962 8.710331 12.661001 7.035282 8.044774 46 H 4.889948 7.367779 10.089390 3.863745 5.866992 47 H 6.789999 10.849416 14.506885 8.479707 9.686998 48 H 7.106952 9.825816 12.343996 6.126185 7.992390 6 7 8 9 10 6 N 0.000000 7 N 5.118117 0.000000 8 N 6.964491 2.256511 0.000000 9 N 7.608509 10.649533 12.720747 0.000000 10 C 3.195501 2.982924 4.420793 10.310740 0.000000 11 C 2.488335 4.473464 5.861197 10.035753 1.558877 12 C 3.530549 2.427647 3.602909 10.312789 1.548874 13 C 4.646312 3.366191 4.197247 11.759109 1.535923 14 C 3.029373 5.404837 6.922273 10.111095 2.552038 15 C 1.295609 4.926553 6.479427 8.865465 2.544530 16 C 5.506107 4.195730 4.363154 12.866013 2.575514 17 C 5.467891 3.667733 4.525856 12.145777 2.546632 18 C 1.378601 6.008799 7.781256 6.865843 4.402380 19 C 6.838680 5.094225 4.836813 14.164728 3.864924 20 C 6.807548 4.656423 4.983747 13.502411 3.840897 21 C 6.031516 2.199843 1.321418 12.256411 3.530479 22 C 2.312847 6.486569 7.964334 7.771894 4.785022 23 C 7.376450 5.262972 5.109492 14.430772 4.329452 24 C 2.455459 6.710775 8.640871 5.390451 5.501898 25 C 6.427882 1.322214 1.354771 11.753638 4.083507 26 C 3.735396 7.937858 9.783289 4.832036 6.805086 27 C 2.832532 6.433715 8.539512 4.834809 5.525842 28 C 4.871407 8.777877 10.704066 3.509098 7.894204 29 C 4.215677 7.439748 9.576277 3.511851 6.817374 30 C 5.065523 8.557433 10.611267 2.595414 7.901546 31 C 6.467101 9.684663 11.754220 1.159557 9.221726 32 H 3.327014 4.965169 5.975904 10.935127 2.142030 33 H 2.937739 2.714179 4.201883 9.320511 2.161932 34 H 3.962340 3.303822 3.918906 10.952567 2.197229 35 H 2.795983 5.324245 7.100410 9.320460 2.823106 36 H 4.062488 5.510046 6.828091 11.069119 2.769045 37 H 3.273373 6.410742 7.881286 10.185092 3.499908 38 H 3.752321 1.999054 4.089081 9.606252 1.934167 39 H 5.233204 3.574184 4.855218 11.437711 2.706702 40 H 7.575964 5.910327 5.353103 15.009032 4.727234 41 H 7.547149 5.248548 5.597006 13.909469 4.709893 42 H 6.354674 3.227418 2.150367 12.855682 3.918115 43 H 3.354933 7.332387 8.709338 7.739218 5.801246 44 H 7.152300 2.100839 2.148513 11.950958 4.923584 45 H 4.092725 8.395568 10.092683 5.634227 7.116257 46 H 2.456815 5.627935 7.799721 5.654954 4.719516 47 H 5.836231 9.756206 11.622194 3.488408 8.883953 48 H 4.847522 7.526984 9.718803 3.492946 7.128916 11 12 13 14 15 11 C 0.000000 12 C 2.550376 0.000000 13 C 2.525500 2.529632 0.000000 14 C 1.531968 3.908257 3.081424 0.000000 15 C 1.506854 2.891606 3.866854 2.493371 0.000000 16 C 3.175057 3.085543 1.393281 3.862446 4.491930 17 C 3.555934 3.645927 1.394733 3.614656 4.904131 18 C 3.670925 4.387836 5.882144 4.290399 2.217124 19 C 4.452201 4.387919 2.448602 4.882811 5.829929 20 C 4.734232 4.805427 2.437885 4.680264 6.159583 21 C 4.826342 2.529697 3.449697 6.029809 5.404617 22 C 3.915306 4.531759 6.173402 4.771651 2.436321 23 C 5.073436 5.079305 2.793643 5.202020 6.524997 24 C 4.935826 5.493028 7.009144 5.344602 3.583544 25 C 5.611196 3.472021 4.081394 6.527559 6.166412 26 C 6.159241 6.669647 8.315099 6.588162 4.723645 27 C 5.210846 5.677240 6.990412 5.417933 4.117074 28 C 7.349848 7.779248 9.408998 7.668766 5.971625 29 C 6.571719 6.943885 8.256314 6.685064 5.502095 30 C 7.529172 7.900466 9.385317 7.713052 6.298991 31 C 8.909431 9.222694 10.685630 9.025956 7.716351 32 H 1.093961 2.828122 2.628953 2.153042 2.111554 33 H 2.842141 1.091816 3.461497 4.174002 2.617197 34 H 2.743530 1.089216 2.866926 4.224265 3.053991 35 H 2.164059 4.177401 3.548535 1.090384 2.747346 36 H 2.171098 4.246713 2.712143 1.092635 3.446074 37 H 2.164420 4.705935 4.022777 1.092572 2.726890 38 H 3.221223 2.416769 2.723466 3.770460 3.746559 39 H 3.734041 3.886334 2.127982 3.600070 4.923834 40 H 5.169438 5.066283 3.424094 5.671502 6.475188 41 H 5.612553 5.715931 3.422335 5.375245 7.014266 42 H 4.980496 2.865841 3.739766 6.266761 5.555929 43 H 4.950858 5.402396 7.172535 5.815950 3.496220 44 H 6.467787 4.454964 4.881057 7.251691 7.018205 45 H 6.342997 6.889887 8.599513 6.869988 4.850536 46 H 4.558649 5.032181 6.125610 4.689194 3.709344 47 H 8.288918 8.705446 10.402160 8.630089 6.868296 48 H 7.035731 7.344979 8.490343 7.032759 6.133851 16 17 18 19 20 16 C 0.000000 17 C 2.369097 0.000000 18 C 6.623807 6.787915 0.000000 19 C 1.383643 2.782431 7.985361 0.000000 20 C 2.754765 1.390306 8.126532 2.423559 0.000000 21 C 3.487184 4.158063 6.816292 4.211560 4.790650 22 C 6.647568 7.271022 1.367401 8.002064 8.540102 23 C 2.365428 2.384967 8.628736 1.386179 1.385178 24 C 7.889929 7.757594 1.475656 9.243763 9.130683 25 C 4.665241 4.194112 7.292666 5.280667 4.856622 26 C 9.114586 9.122350 2.511087 10.480429 10.490146 27 C 8.056363 7.510516 2.481604 9.363050 8.888929 28 C 10.300106 10.107194 3.781136 11.658717 11.487980 29 C 9.372594 8.673368 3.761362 10.661116 10.040230 30 C 10.418186 9.909179 4.270467 11.743343 11.286937 31 C 11.764419 11.127006 5.706298 13.074489 12.494236 32 H 2.757173 3.833795 4.311574 3.981334 4.803144 33 H 4.136531 4.474616 3.592274 5.461463 5.727251 34 H 2.925594 4.169221 4.664978 4.208531 5.168562 35 H 4.585664 3.828397 4.098453 5.608710 4.990588 36 H 3.409630 2.985853 5.353058 4.193954 3.841737 37 H 4.583297 4.615196 4.323997 5.548761 5.572071 38 H 4.001224 2.893999 4.892145 5.053054 4.207112 39 H 3.348528 1.083090 6.573855 3.865458 2.147594 40 H 2.151845 3.864757 8.641729 1.082376 3.408634 41 H 3.837760 2.163565 8.893661 3.398164 1.083081 42 H 3.380865 4.635925 7.065940 4.031574 5.148623 43 H 7.563811 8.308071 2.211193 8.907967 9.564109 44 H 5.551288 4.735725 8.021442 6.049484 5.290106 45 H 9.256419 9.526854 2.741613 10.622916 10.867532 46 H 7.275169 6.536437 2.666912 8.539539 7.906366 47 H 11.241828 11.143763 4.657088 12.608223 12.522423 48 H 9.695942 8.742008 4.628842 10.930340 10.076364 21 22 23 24 25 21 C 0.000000 22 C 6.866287 0.000000 23 C 4.791646 8.835597 0.000000 24 C 7.813442 2.540142 9.773901 0.000000 25 C 2.087580 7.698199 5.341837 7.988039 0.000000 26 C 8.931968 3.036892 11.082209 1.399829 9.181423 27 C 7.883244 3.763789 9.705337 1.399726 7.696755 28 C 9.957661 4.417332 12.177035 2.421239 9.993783 29 C 9.025449 4.947653 10.933158 2.420628 8.644160 30 C 10.001582 5.213172 12.111921 2.795040 9.751694 31 C 11.230822 6.625315 13.381980 4.230896 10.828024 32 H 4.831450 4.224770 4.837064 5.693016 5.969889 33 H 3.245214 3.825020 6.114182 4.580603 3.881055 34 H 2.648552 4.487093 5.157620 5.919030 4.134805 35 H 6.332722 4.872783 5.749955 4.900829 6.503603 36 H 6.019865 5.793713 4.349250 6.403394 6.491752 37 H 6.909491 4.664209 5.961791 5.391257 7.549394 38 H 3.707501 5.639089 5.103151 5.558507 3.192444 39 H 4.615727 7.247853 3.371451 7.372920 4.219438 40 H 4.693082 8.508322 2.160583 9.964628 6.001773 41 H 5.603349 9.410333 2.142827 9.801090 5.342878 42 H 1.080395 6.911618 4.865577 8.183803 3.147088 43 H 7.603585 1.079759 9.805126 2.944842 8.500152 44 H 3.131286 8.537760 5.906495 8.580454 1.080200 45 H 9.147623 2.750015 11.339622 2.161238 9.621756 46 H 7.199890 4.020825 8.787013 2.144569 6.898275 47 H 10.855687 5.082972 13.174745 3.404678 10.952509 48 H 9.295957 5.886026 11.071992 3.404099 8.677198 26 27 28 29 30 26 C 0.000000 27 C 2.412684 0.000000 28 C 1.385579 2.787840 0.000000 29 C 2.786418 1.386027 2.423707 0.000000 30 C 2.408470 2.409284 1.399356 1.398894 0.000000 31 C 3.720912 3.722751 2.454322 2.455788 1.435857 32 H 6.808637 6.138178 8.075671 7.516465 8.387179 33 H 5.718190 4.788315 6.788189 6.022854 6.920465 34 H 6.982320 6.323924 8.186895 7.631212 8.474419 35 H 6.201402 4.728228 7.147554 5.908120 7.023822 36 H 7.667997 6.395314 8.731056 7.631880 8.717660 37 H 6.501241 5.634095 7.610870 6.880783 7.778888 38 H 6.913976 5.142359 7.749418 6.213123 7.447042 39 H 8.765628 6.948279 9.642738 8.018515 9.312834 40 H 11.143655 10.191341 12.370733 11.516674 12.543804 41 H 11.183130 9.432201 12.108266 10.504883 11.801972 42 H 9.235307 8.419625 10.344290 9.620676 10.520945 43 H 2.934888 4.301613 4.265167 5.303611 5.290383 44 H 9.776226 8.139215 10.480382 8.966414 10.111608 45 H 1.084582 3.401064 2.132573 3.870830 3.385774 46 H 3.390405 1.083677 3.871434 2.148840 3.395996 47 H 2.148097 3.871878 1.084064 3.405084 2.155355 48 H 3.870528 2.148170 3.405018 1.084123 2.154661 31 32 33 34 35 31 C 0.000000 32 H 9.793570 0.000000 33 H 8.233580 3.322248 0.000000 34 H 9.837921 2.600164 1.779486 0.000000 35 H 8.272246 3.058876 4.257679 4.718979 0.000000 36 H 10.003350 2.497511 4.736624 4.538499 1.776642 37 H 9.096955 2.479695 4.891964 4.858252 1.774812 38 H 8.611639 4.034072 2.552753 3.473512 3.463550 39 H 10.461844 4.282284 4.507737 4.623272 3.494143 40 H 13.901631 4.517578 6.141302 4.682518 6.490409 41 H 12.945669 5.775890 6.576248 6.170339 5.540960 42 H 11.799138 4.750864 3.642034 2.545604 6.729684 43 H 6.631603 5.161561 4.656679 5.261251 5.931149 44 H 11.091757 6.907646 4.769750 5.186227 7.112283 45 H 4.584881 6.838808 5.976789 7.036538 6.641911 46 H 4.601784 5.568691 4.246610 5.791148 3.912313 47 H 2.673080 8.954131 7.703647 9.045425 8.152369 48 H 2.675141 8.044954 6.475497 8.136817 6.146959 36 37 38 39 40 36 H 0.000000 37 H 1.773311 0.000000 38 H 3.969316 4.805792 0.000000 39 H 3.106424 4.655023 2.419642 0.000000 40 H 5.012053 6.213208 6.027854 4.947751 0.000000 41 H 4.495066 6.263851 4.758439 2.498436 4.295775 42 H 6.244823 7.039839 4.522180 5.264111 4.280520 43 H 6.833885 5.632581 6.626368 8.306065 9.346584 44 H 7.178988 8.306102 3.718202 4.599414 6.800764 45 H 7.957803 6.674246 7.469447 9.280462 11.198574 46 H 5.589543 5.062903 4.186993 5.918951 9.419820 47 H 9.704895 8.503865 8.795369 10.704681 13.283296 48 H 7.893801 7.320183 6.268767 7.982035 11.843052 41 42 43 44 45 41 H 0.000000 42 H 6.051228 0.000000 43 H 10.453485 7.581533 0.000000 44 H 5.579194 4.162326 9.342272 0.000000 45 H 11.629878 9.328806 2.299170 10.298026 0.000000 46 H 8.406143 7.803685 4.764031 7.312481 4.292289 47 H 13.162748 11.196433 4.724549 11.448343 2.457769 48 H 10.438128 9.984615 6.320014 8.876426 4.954904 46 47 48 46 H 0.000000 47 H 4.955479 0.000000 48 H 2.482804 4.298839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830682 0.0629550 0.0598865 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0556749540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0134908924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000495 0.000198 -0.001466 Rot= 1.000000 -0.000034 0.000019 -0.000027 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= 40959075. 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 3606 232. 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 2606 2151. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540851 A.U. after 9 cycles NFock= 9 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 -0.000030984 0.000008651 -0.000043353 2 9 0.000039247 -0.000023404 -0.000013580 3 9 0.000035202 0.000012748 0.000015438 4 8 0.000066262 -0.000023322 -0.000001935 5 7 -0.000030585 -0.000122298 0.000090844 6 7 -0.000002260 -0.000073375 0.000069260 7 7 -0.000152303 0.000098976 0.000045201 8 7 0.000178820 -0.000104447 -0.000074979 9 7 -0.000037453 -0.000018373 0.000022303 10 6 0.000023063 0.000012524 -0.000044064 11 6 -0.000018760 0.000042572 -0.000026136 12 6 0.000028453 -0.000020930 0.000027996 13 6 -0.000037063 0.000026835 0.000042671 14 6 -0.000009716 -0.000048944 -0.000028379 15 6 0.000000507 0.000039252 0.000020858 16 6 0.000008973 0.000010731 0.000021874 17 6 -0.000003089 0.000007835 -0.000016494 18 6 -0.000032826 0.000049594 0.000002527 19 6 0.000022219 0.000010535 -0.000005842 20 6 -0.000013722 -0.000016913 0.000019746 21 6 0.000002987 -0.000059112 0.000094469 22 6 0.000047678 -0.000014641 0.000011722 23 6 -0.000045789 -0.000016589 -0.000048712 24 6 0.000038642 -0.000020351 0.000008850 25 6 -0.000037854 0.000187532 -0.000141336 26 6 0.000010685 0.000018316 -0.000037268 27 6 -0.000006768 0.000027062 -0.000025663 28 6 -0.000065409 -0.000011508 0.000000828 29 6 0.000004786 -0.000027519 0.000060855 30 6 0.000013439 0.000005098 -0.000022120 31 6 0.000052391 0.000032130 -0.000030940 32 1 -0.000040684 -0.000021728 0.000043206 33 1 0.000009827 -0.000007588 -0.000004340 34 1 -0.000012208 -0.000003040 -0.000008005 35 1 0.000001699 0.000015196 0.000019587 36 1 0.000006668 -0.000013275 -0.000003729 37 1 0.000001707 -0.000003039 -0.000006611 38 1 0.000011338 0.000045201 -0.000055420 39 1 -0.000017849 -0.000000010 0.000017079 40 1 -0.000001008 0.000001600 -0.000006327 41 1 -0.000005421 0.000000465 0.000003559 42 1 -0.000013538 -0.000009145 0.000017142 43 1 0.000017604 0.000002468 -0.000010648 44 1 -0.000000812 0.000016849 -0.000017512 45 1 -0.000013947 -0.000016574 0.000020672 46 1 -0.000012839 -0.000007318 0.000007831 47 1 0.000012869 0.000003600 -0.000004234 48 1 0.000007822 0.000007675 -0.000006892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187532 RMS 0.000042895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186601 RMS 0.000034963 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= -2.80D-06 DEPred=-4.49D-06 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 4.2426D-01 8.4351D-02 Trust test= 6.24D-01 RLast= 2.81D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00245 0.00340 0.00490 0.00679 0.00782 Eigenvalues --- 0.00964 0.01087 0.01246 0.01425 0.01610 Eigenvalues --- 0.01613 0.01684 0.01707 0.01743 0.01794 Eigenvalues --- 0.02001 0.02096 0.02104 0.02154 0.02160 Eigenvalues --- 0.02169 0.02188 0.02190 0.02201 0.02205 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02279 0.02290 0.02358 0.02397 0.02485 Eigenvalues --- 0.02527 0.02552 0.02568 0.03844 0.04556 Eigenvalues --- 0.04830 0.05412 0.05602 0.05670 0.05695 Eigenvalues --- 0.05901 0.06646 0.07369 0.09195 0.12601 Eigenvalues --- 0.14585 0.15871 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16030 0.16196 0.16883 Eigenvalues --- 0.17247 0.18659 0.19788 0.21735 0.21895 Eigenvalues --- 0.22293 0.22557 0.23244 0.23570 0.23756 Eigenvalues --- 0.23904 0.24216 0.24624 0.24737 0.24881 Eigenvalues --- 0.24985 0.24999 0.25000 0.25000 0.25177 Eigenvalues --- 0.26564 0.26703 0.28183 0.29063 0.29522 Eigenvalues --- 0.29764 0.31619 0.32789 0.33507 0.34286 Eigenvalues --- 0.34509 0.34529 0.34602 0.34817 0.35111 Eigenvalues --- 0.35273 0.35385 0.35473 0.35492 0.35516 Eigenvalues --- 0.35617 0.35712 0.35753 0.35936 0.36025 Eigenvalues --- 0.36146 0.38360 0.40039 0.41918 0.42523 Eigenvalues --- 0.43094 0.43210 0.44623 0.45506 0.45979 Eigenvalues --- 0.46725 0.46917 0.47266 0.47391 0.47604 Eigenvalues --- 0.47869 0.48119 0.48242 0.49490 0.51984 Eigenvalues --- 0.53026 0.53354 0.54784 0.56202 0.60017 Eigenvalues --- 0.61830 0.65224 1.28089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.50172978D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.33930 0.20659 0.13347 0.11554 0.20511 Iteration 1 RMS(Cart)= 0.00322556 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30180 -0.00002 0.00061 -0.00063 -0.00002 3.30178 R2 3.24466 0.00004 0.00038 -0.00031 0.00007 3.24472 R3 2.55883 0.00000 0.00041 -0.00039 0.00001 2.55885 R4 2.53054 -0.00004 -0.00072 0.00067 -0.00005 2.53049 R5 2.65405 0.00009 -0.00043 0.00050 0.00006 2.65411 R6 1.83730 0.00005 -0.00003 0.00006 0.00003 1.83733 R7 2.55650 0.00015 0.00010 0.00000 0.00010 2.55660 R8 2.73711 0.00004 -0.00046 0.00049 0.00003 2.73715 R9 2.53602 -0.00005 0.00039 -0.00041 -0.00002 2.53601 R10 2.44835 -0.00004 -0.00046 0.00042 -0.00004 2.44830 R11 2.60518 -0.00001 -0.00001 -0.00002 -0.00003 2.60515 R12 2.49862 -0.00002 0.00001 -0.00002 -0.00000 2.49862 R13 2.49712 0.00006 -0.00049 0.00050 0.00001 2.49713 R14 2.56015 -0.00005 -0.00011 0.00005 -0.00005 2.56009 R15 2.19125 -0.00005 -0.00007 0.00005 -0.00002 2.19123 R16 2.94585 0.00001 0.00065 -0.00061 0.00004 2.94589 R17 2.92695 -0.00000 0.00001 -0.00000 0.00001 2.92696 R18 2.90247 0.00001 0.00008 -0.00010 -0.00002 2.90245 R19 2.89500 0.00004 0.00013 -0.00009 0.00004 2.89504 R20 2.84754 0.00003 -0.00003 0.00006 0.00003 2.84757 R21 2.06729 0.00006 0.00017 -0.00010 0.00008 2.06736 R22 2.06323 0.00001 0.00005 -0.00005 0.00001 2.06324 R23 2.05832 -0.00000 0.00002 -0.00001 0.00001 2.05833 R24 2.63292 -0.00004 -0.00023 0.00018 -0.00005 2.63287 R25 2.63566 0.00001 0.00013 -0.00014 -0.00001 2.63566 R26 2.06053 -0.00001 -0.00004 0.00002 -0.00002 2.06051 R27 2.06478 -0.00000 -0.00003 0.00003 0.00001 2.06479 R28 2.06466 0.00000 -0.00001 0.00002 0.00001 2.06467 R29 2.61471 -0.00000 -0.00012 0.00011 -0.00001 2.61470 R30 2.62730 0.00002 -0.00017 0.00019 0.00001 2.62731 R31 2.04674 -0.00002 -0.00001 -0.00000 -0.00002 2.04673 R32 2.58401 -0.00002 -0.00010 0.00009 -0.00001 2.58400 R33 2.78859 0.00000 0.00004 -0.00004 -0.00000 2.78858 R34 2.61950 0.00001 0.00014 -0.00013 0.00001 2.61951 R35 2.04539 -0.00000 0.00001 -0.00002 -0.00001 2.04539 R36 2.61761 -0.00002 0.00014 -0.00016 -0.00002 2.61759 R37 2.04673 -0.00000 0.00005 -0.00005 -0.00000 2.04672 R38 2.04165 0.00002 0.00007 -0.00004 0.00003 2.04168 R39 2.04045 0.00000 0.00001 -0.00001 0.00000 2.04045 R40 2.64529 -0.00003 -0.00017 0.00012 -0.00004 2.64525 R41 2.64510 0.00000 0.00016 -0.00018 -0.00002 2.64508 R42 2.04128 0.00003 0.00002 0.00000 0.00003 2.04131 R43 2.61837 -0.00002 -0.00011 0.00009 -0.00002 2.61835 R44 2.04956 0.00003 0.00011 -0.00007 0.00004 2.04960 R45 2.61921 0.00000 -0.00015 0.00016 0.00001 2.61922 R46 2.04785 0.00001 0.00000 0.00001 0.00001 2.04787 R47 2.64440 -0.00000 0.00002 -0.00003 -0.00001 2.64439 R48 2.04858 0.00001 0.00006 -0.00005 0.00001 2.04859 R49 2.64353 -0.00002 -0.00002 -0.00001 -0.00002 2.64350 R50 2.04870 0.00001 0.00009 -0.00008 0.00001 2.04871 R51 2.71338 0.00002 0.00000 0.00003 0.00003 2.71341 A1 1.55992 0.00002 -0.00017 0.00019 0.00002 1.55994 A2 1.87699 0.00010 0.00057 -0.00034 0.00023 1.87722 A3 2.09613 0.00012 -0.00013 0.00031 0.00018 2.09631 A4 1.90999 -0.00008 -0.00020 0.00008 -0.00011 1.90988 A5 2.26946 -0.00004 0.00033 -0.00037 -0.00004 2.26942 A6 1.95426 0.00004 0.00042 -0.00035 0.00007 1.95432 A7 1.79038 0.00015 0.00029 -0.00006 0.00024 1.79062 A8 1.78939 0.00018 0.00059 -0.00032 0.00027 1.78966 A9 1.87490 0.00002 0.00050 -0.00035 0.00015 1.87505 A10 1.90153 0.00003 0.00026 -0.00005 0.00021 1.90174 A11 1.92986 0.00004 0.00026 -0.00000 0.00026 1.93012 A12 1.92509 -0.00004 -0.00032 0.00013 -0.00018 1.92491 A13 1.90904 -0.00002 -0.00060 0.00035 -0.00025 1.90879 A14 1.92292 -0.00002 -0.00010 -0.00008 -0.00018 1.92274 A15 1.94275 0.00004 -0.00008 0.00016 0.00007 1.94282 A16 1.95799 -0.00001 -0.00024 0.00031 0.00007 1.95806 A17 1.85656 -0.00001 -0.00027 0.00021 -0.00006 1.85650 A18 1.92454 -0.00000 -0.00005 0.00009 0.00004 1.92459 A19 1.90262 -0.00000 0.00057 -0.00058 -0.00001 1.90260 A20 1.87620 -0.00001 0.00011 -0.00023 -0.00012 1.87608 A21 1.93319 0.00008 0.00013 0.00005 0.00018 1.93337 A22 1.89749 0.00001 0.00011 0.00007 0.00019 1.89767 A23 1.87936 -0.00006 0.00019 -0.00041 -0.00023 1.87913 A24 1.89671 -0.00003 -0.00034 0.00034 -0.00001 1.89670 A25 1.94789 -0.00002 -0.00019 0.00004 -0.00015 1.94774 A26 1.90854 0.00002 0.00011 -0.00009 0.00002 1.90856 A27 2.14730 -0.00012 0.00005 -0.00022 -0.00017 2.14713 A28 2.10488 0.00012 0.00001 0.00014 0.00015 2.10503 A29 2.03100 0.00001 -0.00006 0.00008 0.00002 2.03102 A30 1.92134 -0.00004 -0.00070 0.00056 -0.00014 1.92120 A31 1.92874 0.00003 0.00015 -0.00009 0.00006 1.92880 A32 1.91959 0.00001 0.00011 -0.00008 0.00003 1.91962 A33 1.90148 0.00001 0.00025 -0.00022 0.00004 1.90152 A34 1.89868 0.00001 0.00012 -0.00011 0.00001 1.89869 A35 1.89345 -0.00001 0.00008 -0.00007 0.00001 1.89346 A36 1.98583 -0.00003 -0.00017 0.00013 -0.00004 1.98579 A37 2.11474 0.00000 0.00039 -0.00036 0.00002 2.11477 A38 2.18261 0.00003 -0.00021 0.00023 0.00002 2.18263 A39 2.08230 -0.00005 -0.00010 0.00002 -0.00008 2.08223 A40 2.04168 0.00005 0.00001 0.00008 0.00009 2.04176 A41 2.15919 0.00000 0.00009 -0.00010 -0.00001 2.15918 A42 2.13232 -0.00001 -0.00006 0.00003 -0.00002 2.13230 A43 2.05633 0.00001 -0.00059 0.00056 -0.00003 2.05630 A44 2.09451 0.00000 0.00064 -0.00059 0.00005 2.09456 A45 2.00291 0.00000 -0.00018 0.00017 -0.00001 2.00291 A46 2.07095 0.00001 -0.00013 0.00013 -0.00000 2.07095 A47 2.20923 -0.00001 0.00031 -0.00030 0.00001 2.20924 A48 2.04725 0.00001 0.00017 -0.00015 0.00002 2.04727 A49 2.11254 -0.00000 0.00007 -0.00007 0.00001 2.11254 A50 2.12340 -0.00001 -0.00024 0.00022 -0.00003 2.12337 A51 2.06779 0.00000 0.00025 -0.00023 0.00002 2.06781 A52 2.12113 0.00000 0.00022 -0.00020 0.00002 2.12115 A53 2.09427 -0.00001 -0.00047 0.00044 -0.00004 2.09423 A54 1.92953 -0.00006 -0.00022 0.00013 -0.00009 1.92944 A55 2.14044 0.00004 -0.00012 0.00019 0.00006 2.14050 A56 2.21320 0.00003 0.00034 -0.00032 0.00003 2.21323 A57 1.92183 -0.00003 0.00010 -0.00014 -0.00004 1.92179 A58 2.11181 0.00004 0.00033 -0.00025 0.00008 2.11189 A59 2.24946 -0.00000 -0.00043 0.00039 -0.00004 2.24942 A60 2.06905 -0.00000 0.00020 -0.00020 0.00000 2.06905 A61 2.08531 0.00001 0.00019 -0.00017 0.00003 2.08534 A62 2.12882 -0.00001 -0.00039 0.00036 -0.00003 2.12879 A63 2.12338 -0.00001 0.00008 -0.00008 0.00000 2.12338 A64 2.08215 0.00001 -0.00017 0.00016 -0.00001 2.08214 A65 2.07765 0.00001 0.00009 -0.00009 0.00001 2.07766 A66 2.00532 -0.00019 -0.00047 0.00016 -0.00030 2.00502 A67 2.12301 0.00009 0.00023 -0.00008 0.00015 2.12316 A68 2.15484 0.00010 0.00023 -0.00008 0.00015 2.15499 A69 2.10739 -0.00000 -0.00003 0.00003 0.00000 2.10739 A70 2.10083 -0.00002 -0.00017 0.00012 -0.00005 2.10078 A71 2.07489 0.00002 0.00019 -0.00015 0.00005 2.07494 A72 2.10606 -0.00002 -0.00024 0.00020 -0.00004 2.10602 A73 2.07499 -0.00001 -0.00042 0.00037 -0.00005 2.07494 A74 2.10213 0.00003 0.00066 -0.00057 0.00009 2.10222 A75 2.08957 0.00002 0.00014 -0.00010 0.00004 2.08961 A76 2.10103 0.00000 0.00022 -0.00019 0.00003 2.10106 A77 2.09256 -0.00002 -0.00036 0.00029 -0.00007 2.09249 A78 2.09076 0.00002 0.00030 -0.00024 0.00006 2.09082 A79 2.10040 -0.00000 0.00011 -0.00011 0.00000 2.10041 A80 2.09202 -0.00002 -0.00041 0.00035 -0.00007 2.09195 A81 2.09490 -0.00003 -0.00026 0.00019 -0.00007 2.09483 A82 2.09283 0.00001 0.00005 -0.00002 0.00003 2.09285 A83 2.09546 0.00001 0.00021 -0.00017 0.00004 2.09550 A84 3.14066 -0.00001 -0.00016 -0.00010 -0.00026 3.14040 A85 3.14073 0.00001 0.00006 0.00008 0.00014 3.14087 D1 0.00685 -0.00000 0.00007 -0.00009 -0.00002 0.00683 D2 -3.13807 -0.00001 0.00037 -0.00052 -0.00015 -3.13822 D3 -0.00610 0.00001 0.00016 0.00004 0.00019 -0.00590 D4 3.12286 0.00000 0.00024 -0.00022 0.00002 3.12288 D5 -2.82480 0.00000 0.00218 -0.00237 -0.00019 -2.82500 D6 -0.73939 -0.00002 0.00223 -0.00244 -0.00021 -0.73960 D7 1.37634 -0.00001 0.00244 -0.00258 -0.00013 1.37621 D8 3.03413 0.00001 0.00021 -0.00006 0.00014 3.03427 D9 0.01191 0.00000 0.00014 -0.00021 -0.00008 0.01183 D10 -1.03515 -0.00001 -0.00188 0.00174 -0.00014 -1.03529 D11 1.04773 0.00001 -0.00215 0.00223 0.00008 1.04781 D12 3.11373 0.00001 -0.00185 0.00193 0.00008 3.11381 D13 1.95925 -0.00001 -0.00185 0.00198 0.00013 1.95938 D14 -2.24106 0.00002 -0.00212 0.00247 0.00035 -2.24070 D15 -0.17506 0.00001 -0.00182 0.00217 0.00035 -0.17471 D16 -0.01830 0.00000 -0.00011 0.00022 0.00011 -0.01819 D17 3.12777 0.00000 -0.00050 0.00054 0.00003 3.12780 D18 -3.02493 -0.00002 -0.00014 -0.00002 -0.00016 -3.02509 D19 0.12114 -0.00001 -0.00053 0.00030 -0.00024 0.12090 D20 -0.00552 -0.00001 -0.00028 0.00012 -0.00016 -0.00568 D21 3.13956 -0.00000 -0.00059 0.00056 -0.00003 3.13953 D22 0.00063 0.00002 0.00041 -0.00009 0.00033 0.00096 D23 -3.12697 0.00001 0.00017 -0.00009 0.00008 -3.12689 D24 -0.00206 -0.00001 -0.00012 0.00015 0.00002 -0.00204 D25 3.13362 0.00000 -0.00008 0.00011 0.00003 3.13364 D26 0.01574 -0.00000 0.00004 -0.00012 -0.00008 0.01566 D27 -3.13056 -0.00000 0.00045 -0.00045 -0.00000 -3.13057 D28 -0.00843 0.00000 0.00005 -0.00002 0.00004 -0.00840 D29 3.13920 -0.00000 0.00001 0.00002 0.00004 3.13923 D30 -0.90434 0.00000 0.00247 -0.00097 0.00150 -0.90284 D31 1.26162 0.00002 0.00216 -0.00050 0.00166 1.26328 D32 -2.97474 -0.00000 0.00199 -0.00048 0.00152 -2.97322 D33 -2.97463 -0.00001 0.00203 -0.00077 0.00126 -2.97337 D34 -0.80866 0.00000 0.00173 -0.00030 0.00142 -0.80724 D35 1.23816 -0.00002 0.00156 -0.00028 0.00128 1.23944 D36 1.19099 0.00005 0.00274 -0.00098 0.00176 1.19275 D37 -2.92623 0.00007 0.00243 -0.00051 0.00192 -2.92431 D38 -0.87941 0.00004 0.00226 -0.00049 0.00178 -0.87763 D39 1.23518 0.00006 0.00094 0.00257 0.00351 1.23869 D40 -0.84817 0.00002 0.00093 0.00224 0.00318 -0.84499 D41 -2.95421 0.00003 0.00114 0.00211 0.00324 -2.95097 D42 -2.99407 0.00008 0.00152 0.00219 0.00371 -2.99036 D43 1.20576 0.00003 0.00152 0.00186 0.00338 1.20914 D44 -0.90028 0.00004 0.00172 0.00173 0.00345 -0.89683 D45 -0.88478 0.00001 0.00051 0.00266 0.00317 -0.88162 D46 -2.96813 -0.00004 0.00050 0.00233 0.00283 -2.96530 D47 1.20901 -0.00003 0.00071 0.00219 0.00290 1.21191 D48 -3.05719 -0.00003 -0.00095 -0.00084 -0.00179 -3.05897 D49 0.08102 -0.00002 -0.00064 -0.00088 -0.00152 0.07950 D50 1.16470 -0.00006 -0.00136 -0.00062 -0.00198 1.16273 D51 -1.98027 -0.00005 -0.00105 -0.00066 -0.00171 -1.98198 D52 -0.95418 0.00002 -0.00052 -0.00096 -0.00147 -0.95565 D53 2.18403 0.00003 -0.00021 -0.00100 -0.00121 2.18282 D54 1.11718 0.00001 0.00020 -0.00011 0.00009 1.11727 D55 -0.98402 0.00000 0.00024 -0.00015 0.00010 -0.98393 D56 -3.07411 -0.00000 -0.00002 0.00006 0.00004 -3.07408 D57 -1.06759 -0.00001 0.00061 -0.00069 -0.00008 -1.06768 D58 3.11439 -0.00001 0.00065 -0.00072 -0.00007 3.11432 D59 1.02430 -0.00001 0.00039 -0.00052 -0.00013 1.02417 D60 -3.12345 0.00001 0.00017 -0.00012 0.00005 -3.12340 D61 1.05853 0.00001 0.00021 -0.00015 0.00006 1.05859 D62 -1.03155 -0.00000 -0.00005 0.00005 -0.00000 -1.03156 D63 1.92825 -0.00002 -0.00120 0.00108 -0.00012 1.92812 D64 -1.21707 -0.00003 -0.00087 0.00060 -0.00027 -1.21734 D65 -2.17887 0.00002 -0.00152 0.00157 0.00005 -2.17882 D66 0.95900 0.00001 -0.00119 0.00110 -0.00009 0.95890 D67 -0.10681 0.00001 -0.00080 0.00079 -0.00001 -0.10682 D68 3.03106 0.00000 -0.00047 0.00031 -0.00016 3.03091 D69 -0.00098 -0.00001 0.00040 -0.00054 -0.00014 -0.00112 D70 3.13370 0.00000 0.00047 -0.00033 0.00014 3.13383 D71 -3.13932 -0.00002 0.00011 -0.00050 -0.00039 -3.13972 D72 -0.00464 -0.00000 0.00017 -0.00029 -0.00012 -0.00476 D73 -3.13571 -0.00001 -0.00058 0.00040 -0.00018 -3.13589 D74 0.01399 -0.00001 -0.00065 0.00045 -0.00020 0.01379 D75 0.00272 0.00000 -0.00029 0.00036 0.00007 0.00278 D76 -3.13077 0.00000 -0.00036 0.00041 0.00005 -3.13072 D77 3.13775 0.00002 0.00009 0.00026 0.00035 3.13810 D78 -0.00192 0.00002 0.00011 0.00015 0.00027 -0.00165 D79 0.00293 0.00000 0.00003 0.00005 0.00008 0.00301 D80 -3.13675 -0.00000 0.00005 -0.00005 -0.00000 -3.13675 D81 0.00073 0.00000 0.00021 -0.00019 0.00002 0.00075 D82 -3.14121 -0.00000 -0.00000 -0.00004 -0.00005 -3.14125 D83 3.13405 0.00000 0.00027 -0.00024 0.00004 3.13409 D84 -0.00789 -0.00000 0.00006 -0.00009 -0.00003 -0.00792 D85 0.00451 -0.00002 -0.00035 0.00002 -0.00033 0.00417 D86 -3.12317 -0.00001 -0.00045 0.00031 -0.00014 -3.12332 D87 3.13082 -0.00001 -0.00008 0.00002 -0.00006 3.13075 D88 0.00314 0.00000 -0.00019 0.00031 0.00013 0.00326 D89 -2.93996 0.00001 -0.00136 0.00179 0.00043 -2.93953 D90 0.20334 0.00002 -0.00096 0.00150 0.00054 0.20387 D91 0.21745 0.00000 -0.00164 0.00179 0.00015 0.21760 D92 -2.92244 0.00001 -0.00124 0.00150 0.00026 -2.92218 D93 3.14130 0.00000 0.00005 -0.00000 0.00005 3.14135 D94 0.00087 -0.00000 -0.00013 0.00014 0.00001 0.00088 D95 -0.00223 0.00001 0.00003 0.00010 0.00013 -0.00209 D96 3.14053 0.00000 -0.00015 0.00024 0.00010 3.14063 D97 3.14015 -0.00001 -0.00017 0.00007 -0.00010 3.14005 D98 -0.00262 -0.00000 0.00001 -0.00007 -0.00006 -0.00268 D99 -0.00110 -0.00000 0.00004 -0.00007 -0.00003 -0.00114 D100 3.13932 0.00000 0.00022 -0.00021 0.00000 3.13932 D101 -3.13004 0.00001 0.00035 -0.00025 0.00010 -3.12995 D102 0.02566 0.00001 0.00038 -0.00025 0.00013 0.02579 D103 0.00985 -0.00000 -0.00004 0.00004 -0.00001 0.00984 D104 -3.11763 -0.00000 -0.00002 0.00004 0.00002 -3.11761 D105 3.13178 -0.00001 -0.00039 0.00029 -0.00010 3.13167 D106 -0.00854 -0.00000 -0.00046 0.00034 -0.00012 -0.00865 D107 -0.00816 0.00000 -0.00001 0.00001 0.00000 -0.00816 D108 3.13471 0.00000 -0.00007 0.00006 -0.00001 3.13470 D109 -0.00481 0.00000 0.00011 -0.00009 0.00002 -0.00479 D110 -3.13968 -0.00000 -0.00001 0.00001 -0.00000 -3.13969 D111 3.12288 0.00000 0.00008 -0.00009 -0.00001 3.12287 D112 -0.01200 -0.00000 -0.00004 0.00001 -0.00003 -0.01203 D113 0.00146 -0.00000 -0.00001 0.00000 -0.00000 0.00146 D114 -3.13872 0.00000 0.00009 -0.00007 0.00002 -3.13870 D115 -3.14143 -0.00000 0.00006 -0.00005 0.00001 -3.14142 D116 0.00157 0.00000 0.00016 -0.00012 0.00004 0.00161 D117 -0.00203 -0.00000 -0.00012 0.00010 -0.00002 -0.00205 D118 -3.14042 -0.00000 -0.00023 0.00018 -0.00005 -3.14046 D119 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D120 -0.00551 -0.00000 -0.00010 0.00008 -0.00003 -0.00553 D121 0.00369 0.00000 0.00007 -0.00006 0.00001 0.00371 D122 -3.14111 0.00000 0.00018 -0.00014 0.00004 -3.14107 D123 -3.13930 -0.00000 -0.00003 0.00001 -0.00001 -3.13931 D124 -0.00092 0.00000 0.00008 -0.00006 0.00001 -0.00090 Item Value Threshold Converged? Maximum Force 0.000187 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.022578 0.000006 NO RMS Displacement 0.003224 0.000004 NO Predicted change in Energy=-1.087316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750067 -1.719641 2.595249 2 9 0 -3.548872 -0.957413 1.777310 3 9 0 -6.993339 -0.942917 -1.385918 4 8 0 -0.813530 0.223220 -1.276782 5 7 0 -2.099233 2.014199 0.700592 6 7 0 1.550096 -1.062931 0.253160 7 7 0 -1.833647 2.724633 -0.419708 8 7 0 -3.642844 3.564984 0.634506 9 7 0 8.612211 1.017044 -1.668030 10 6 0 -1.509105 -0.228162 -0.143188 11 6 0 -0.881320 -1.591564 0.277747 12 6 0 -1.347329 0.811380 0.993564 13 6 0 -2.996631 -0.430908 -0.467508 14 6 0 -0.813519 -2.562373 -0.905435 15 6 0 0.483444 -1.423546 0.894062 16 6 0 -3.942304 -0.781822 0.493597 17 6 0 -3.468948 -0.263437 -1.769099 18 6 0 2.650206 -0.992353 1.080975 19 6 0 -5.286770 -0.959390 0.219120 20 6 0 -4.809299 -0.432153 -2.097683 21 6 0 -3.185109 2.521766 1.304086 22 6 0 2.404873 -1.311224 2.387842 23 6 0 -5.697432 -0.777079 -1.092226 24 6 0 3.943539 -0.576003 0.505216 25 6 0 -2.785902 3.641909 -0.411947 26 6 0 5.141505 -0.708834 1.217040 27 6 0 3.976010 -0.032253 -0.784160 28 6 0 6.343650 -0.298953 0.663279 29 6 0 5.173523 0.379021 -1.347986 30 6 0 6.363507 0.248989 -0.624177 31 6 0 7.607245 0.673779 -1.202453 32 1 0 -1.539310 -2.010201 1.044971 33 1 0 -0.290576 1.071305 1.081775 34 1 0 -1.704103 0.422383 1.946345 35 1 0 -0.146602 -2.170105 -1.673721 36 1 0 -1.806127 -2.708515 -1.338137 37 1 0 -0.434787 -3.531479 -0.572094 38 1 0 -0.989815 1.174884 -1.369392 39 1 0 -2.751881 -0.000568 -2.537070 40 1 0 -5.985291 -1.228050 1.001053 41 1 0 -5.164822 -0.299770 -3.112146 42 1 0 -3.593704 2.106552 2.213993 43 1 0 3.088112 -1.316800 3.223923 44 1 0 -2.856842 4.391819 -1.186198 45 1 0 5.144178 -1.147805 2.208834 46 1 0 3.047956 0.063443 -1.335457 47 1 0 7.268189 -0.406189 1.219097 48 1 0 5.192282 0.801944 -2.346044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441947 0.000000 3 F 8.741472 4.676598 0.000000 4 O 4.605668 4.266552 6.289819 0.000000 5 N 5.064564 3.477248 6.086898 2.961528 0.000000 6 N 2.560605 5.322936 8.700073 3.095422 4.794427 7 N 5.959625 4.618046 6.403663 2.834128 1.352895 8 N 7.146289 4.665502 5.969012 4.777596 2.189071 9 N 9.352983 12.792997 15.730677 9.467197 11.015431 10 C 3.850637 2.894956 5.668516 1.404495 2.467468 11 C 2.837013 3.125168 6.367519 2.390523 3.829313 12 C 3.656574 2.930816 6.373141 2.405275 1.448436 13 C 5.007900 2.370947 4.132712 2.418416 2.854528 14 C 3.925530 4.153934 6.406534 2.810236 5.017708 15 C 1.747226 4.154152 7.831449 3.017705 4.304154 16 C 5.226355 1.354083 3.587108 3.732770 3.355218 17 C 6.242448 3.614555 3.609689 2.744167 3.628101 18 C 2.536238 6.238162 9.954193 4.362809 5.633934 19 C 6.532027 2.334149 2.342817 4.862732 4.385708 20 C 7.388354 4.108545 2.353194 4.131532 4.599938 21 C 5.928090 3.530007 5.808852 4.191489 1.341997 22 C 1.717033 5.995416 10.134263 5.112935 5.847411 23 C 7.487065 3.589299 1.339079 4.988703 4.894125 24 C 3.984271 7.609200 11.105238 5.142371 6.577417 25 C 7.091723 5.150605 6.298553 4.040498 2.087749 26 C 4.712316 8.711966 12.413082 6.523060 7.753059 27 C 4.967333 8.002556 11.023522 4.821581 6.580353 28 C 6.085970 9.976804 13.508855 7.433823 8.754104 29 C 6.286530 9.361288 12.238525 5.989504 7.730684 30 C 6.763942 10.270239 13.431538 7.206693 8.745796 31 C 8.195846 11.661849 14.690964 8.433148 9.981684 32 H 2.780114 2.383909 6.065867 3.302343 4.077733 33 H 3.341096 3.900764 7.421161 2.560375 2.074992 34 H 3.321490 2.309888 6.398753 3.349827 2.059590 35 H 4.385321 4.995566 6.961798 2.516020 5.192160 36 H 4.794114 3.976121 5.479671 3.095817 5.152316 37 H 3.836496 4.673654 7.097715 3.838984 5.928293 38 H 5.208056 4.582270 6.366133 0.972274 2.494011 39 H 6.446670 4.490503 4.494790 2.322845 3.868810 40 H 6.938888 2.571372 2.606740 5.834537 5.069901 41 H 8.341242 5.191394 2.595569 4.751402 5.411955 42 H 5.801160 3.095252 5.815164 4.843740 2.128933 43 H 2.454377 6.802309 11.091712 6.152302 6.661179 44 H 8.041087 6.154313 6.753510 4.643333 3.128422 45 H 4.447980 8.705836 12.660314 7.037295 8.046122 46 H 4.889799 7.365433 10.091725 3.865236 5.868944 47 H 6.790057 10.845472 14.507424 8.481731 9.688949 48 H 7.106901 9.823704 12.347296 6.127644 7.994857 6 7 8 9 10 6 N 0.000000 7 N 5.123292 0.000000 8 N 6.966322 2.256269 0.000000 9 N 7.608595 10.657866 12.727137 0.000000 10 C 3.195722 2.983419 4.421041 10.310999 0.000000 11 C 2.488341 4.474699 5.860314 10.035836 1.558899 12 C 3.529350 2.427835 3.602866 10.311101 1.548878 13 C 4.646670 3.363370 4.195138 11.760230 1.535911 14 C 3.029414 5.406388 6.922499 10.111289 2.552137 15 C 1.295587 4.929736 6.479124 8.865531 2.544618 16 C 5.504842 4.192349 4.359387 12.865628 2.575363 17 C 5.469875 3.663827 4.523755 12.149249 2.546727 18 C 1.378585 6.014397 7.782745 6.865873 4.402547 19 C 6.837735 5.089616 4.831666 14.165073 3.864805 20 C 6.809277 4.651387 4.980219 13.506357 3.840956 21 C 6.031307 2.199789 1.321425 12.258646 3.530679 22 C 2.312825 6.491189 7.964073 7.771871 4.785222 23 C 7.376886 5.257671 5.104552 14.433167 4.329442 24 C 2.455443 6.717557 8.643939 5.390481 5.502067 25 C 6.432633 1.322212 1.354744 11.763700 4.084102 26 C 3.735326 7.944834 9.786196 4.831985 6.805283 27 C 2.832559 6.440914 8.543984 4.834936 5.525913 28 C 4.871346 8.785392 10.707982 3.509019 7.894374 29 C 4.215699 7.447418 9.581699 3.511990 6.817457 30 C 5.065548 8.565276 10.616362 2.595420 7.901711 31 C 6.467149 9.692736 11.760016 1.159547 9.221896 32 H 3.326968 4.964935 5.972941 10.935171 2.142032 33 H 2.937624 2.714593 4.201926 9.317938 2.161934 34 H 3.957631 3.303839 3.918620 10.947313 2.197130 35 H 2.795978 5.327019 7.102314 9.320663 2.823135 36 H 4.062562 5.510297 6.828004 11.069344 2.769166 37 H 3.273307 6.412408 7.880819 10.185201 3.500004 38 H 3.753884 2.003915 4.094721 9.607965 1.934367 39 H 5.236507 3.571148 4.854469 11.442611 2.706836 40 H 7.574211 5.905795 5.347391 15.008381 4.727082 41 H 7.549691 5.243374 5.593760 13.914960 4.710002 42 H 6.352100 3.227415 2.150399 12.854629 3.918258 43 H 3.354903 7.337094 8.708769 7.739102 5.801463 44 H 7.158712 2.100938 2.148585 11.964967 4.924275 45 H 4.092589 8.402087 10.094585 5.634172 7.116454 46 H 2.456829 5.634765 7.804379 5.655165 4.719464 47 H 5.836174 9.763767 11.625945 3.488192 8.884166 48 H 4.847591 7.534665 9.725097 3.493120 7.128974 11 12 13 14 15 11 C 0.000000 12 C 2.550235 0.000000 13 C 2.525286 2.529468 0.000000 14 C 1.531988 3.908114 3.082353 0.000000 15 C 1.506869 2.890766 3.866539 2.493437 0.000000 16 C 3.173625 3.085799 1.393256 3.862246 4.489925 17 C 3.556589 3.645382 1.394729 3.616950 4.905067 18 C 3.670954 4.386499 5.882158 4.290475 2.217142 19 C 4.450963 4.388005 2.448569 4.883047 5.828066 20 C 4.734545 4.804937 2.437875 4.682472 6.160075 21 C 4.824966 2.529680 3.448529 6.029501 5.402952 22 C 3.915374 4.530836 6.172861 4.771697 2.436367 23 C 5.072982 5.079087 2.793642 5.203342 6.524300 24 C 4.935825 5.491502 7.009508 5.344642 3.583544 25 C 5.611805 3.472297 4.078644 6.528931 6.168721 26 C 6.159213 6.668280 8.315299 6.588081 4.723628 27 C 5.210831 5.675382 6.991203 5.418100 4.117055 28 C 7.349807 7.777730 9.409406 7.668702 5.971598 29 C 6.571708 6.941996 8.257278 6.685232 5.502079 30 C 7.529184 7.898757 9.386106 7.713142 6.299013 31 C 8.909461 9.220944 10.686564 9.026083 7.716391 32 H 1.094002 2.828573 2.627840 2.153079 2.111509 33 H 2.843644 1.091819 3.461164 4.174456 2.618898 34 H 2.741746 1.089220 2.868000 4.223098 3.049609 35 H 2.163966 4.176770 3.549988 1.090375 2.747329 36 H 2.171159 4.246998 2.713446 1.092638 3.446156 37 H 2.164462 4.705789 4.023372 1.092575 2.726930 38 H 3.221502 2.417335 2.723834 3.770070 3.747740 39 H 3.735433 3.885538 2.127952 3.603099 4.925937 40 H 5.167769 5.066559 3.424061 5.671184 6.472572 41 H 5.613244 5.715310 3.422333 5.377991 7.015375 42 H 4.978166 2.865854 3.739739 6.265710 5.552202 43 H 4.950943 5.401554 7.171859 5.815993 3.496276 44 H 6.468902 4.455281 4.877986 7.253604 7.021642 45 H 6.342921 6.888755 8.599391 6.869777 4.850474 46 H 4.558584 5.030137 6.126560 4.689437 3.709260 47 H 8.288893 8.704050 10.402489 8.629993 6.868292 48 H 7.035751 7.342995 8.491590 7.033038 6.133860 16 17 18 19 20 16 C 0.000000 17 C 2.369089 0.000000 18 C 6.621972 6.789572 0.000000 19 C 1.383639 2.782416 7.983700 0.000000 20 C 2.754755 1.390314 8.127847 2.423537 0.000000 21 C 3.484814 4.157209 6.815402 4.208631 4.789119 22 C 6.644929 7.271849 1.367395 7.999282 8.540314 23 C 2.365445 2.384979 8.628569 1.386185 1.385170 24 C 7.888537 7.759844 1.475655 9.242697 9.132795 25 C 4.661188 4.190482 7.297703 5.274897 4.851167 26 C 9.112863 9.124435 2.511069 10.478909 10.492017 27 C 8.055695 7.513385 2.481588 9.362973 8.891958 28 C 10.298679 10.109639 3.781111 11.657621 11.490383 29 C 9.372155 8.676543 3.761336 10.661374 10.043744 30 C 10.417376 9.912144 4.270489 11.743095 11.290118 31 C 11.763819 11.130207 5.706336 13.074545 12.497803 32 H 2.754507 3.833234 4.311537 3.978655 4.802014 33 H 4.137046 4.473373 3.592614 5.461671 5.726098 34 H 2.927479 4.170079 4.659436 4.210476 5.169781 35 H 4.586060 3.831770 4.098486 5.609813 4.994092 36 H 3.410374 2.988162 5.353150 4.195160 3.844187 37 H 4.582465 4.617256 4.324001 5.548279 5.574010 38 H 4.002076 2.893896 4.893972 5.053940 4.207307 39 H 3.348493 1.083081 6.576961 3.865434 2.147625 40 H 2.151843 3.864738 8.639082 1.082372 3.408602 41 H 3.837748 2.163582 8.895875 3.398132 1.083079 42 H 3.379940 4.636533 7.062106 4.030632 5.149101 43 H 7.560928 8.308724 2.211166 8.904787 9.564057 44 H 5.546756 4.731369 8.028508 6.042756 5.283332 45 H 9.254196 9.528484 2.741557 10.620694 10.868760 46 H 7.274864 6.539490 2.666843 8.539939 7.909681 47 H 11.240222 11.146112 4.657085 12.606863 12.524672 48 H 9.696006 8.745559 4.628834 10.931280 10.080491 21 22 23 24 25 21 C 0.000000 22 C 6.863981 0.000000 23 C 4.789202 8.834225 0.000000 24 C 7.813577 2.540143 9.774486 0.000000 25 C 2.087788 7.701720 5.335470 7.994833 0.000000 26 C 8.931789 3.036908 11.082415 1.399807 9.188381 27 C 7.884505 3.763753 9.706964 1.399717 7.704639 28 C 9.958129 4.417327 12.177768 2.421213 10.001761 29 C 9.027269 4.947602 10.935248 2.420597 8.653038 30 C 10.002988 5.213186 12.113551 2.795064 9.760565 31 C 11.232662 6.625340 13.384004 4.230937 10.837537 32 H 4.828511 4.224742 4.835099 5.692969 5.968497 33 H 3.245240 3.827231 6.113665 4.579713 3.881477 34 H 2.648261 4.481516 5.159293 5.913500 4.134874 35 H 6.333523 4.872781 5.752423 4.900835 6.506726 36 H 6.019865 5.793778 4.351227 6.403453 6.491970 37 H 6.908408 4.664164 5.962607 5.391213 7.550556 38 H 3.712262 5.641050 5.103786 5.560373 3.198256 39 H 4.615662 7.250151 3.371470 7.376671 4.217220 40 H 4.689772 8.504407 2.160568 9.962564 5.995762 41 H 5.602093 9.411333 2.142796 9.804278 5.337338 42 H 1.080409 6.906109 4.865397 8.180835 3.147289 43 H 7.600899 1.079759 9.803378 2.944810 8.503669 44 H 3.131513 8.543073 5.898753 8.589838 1.080213 45 H 9.146657 2.750008 11.339089 2.161205 9.627878 46 H 7.201502 4.020724 8.789052 2.144537 6.905953 47 H 10.855947 5.083001 13.175246 3.404668 10.960481 48 H 9.298490 5.885984 11.074802 3.404083 8.686631 26 27 28 29 30 26 C 0.000000 27 C 2.412662 0.000000 28 C 1.385571 2.787817 0.000000 29 C 2.786361 1.386031 2.423640 0.000000 30 C 2.408483 2.409322 1.399349 1.398881 0.000000 31 C 3.720946 3.722810 2.454350 2.455822 1.435874 32 H 6.808557 6.138140 8.075587 7.516433 8.387163 33 H 5.717927 4.785740 6.787171 6.019915 6.918330 34 H 6.976667 6.318706 8.181253 7.626024 8.469001 35 H 6.201281 4.728389 7.147457 5.908289 7.023893 36 H 7.667936 6.395497 8.731009 7.632070 8.717768 37 H 6.501028 5.634243 7.610689 6.880928 7.778911 38 H 6.916004 5.143841 7.751365 6.214548 7.448757 39 H 8.769294 6.952569 9.646758 8.023094 9.317281 40 H 11.140997 10.190409 12.368512 11.516067 12.542560 41 H 11.186133 9.436414 12.111926 10.509729 11.806503 42 H 9.231695 8.418075 10.341284 9.619581 10.519116 43 H 2.934898 4.301530 4.265142 5.303499 5.290348 44 H 9.785998 8.149964 10.491566 8.978613 10.123919 45 H 1.084601 3.401042 2.132610 3.870792 3.385816 46 H 3.390369 1.083684 3.871418 2.148903 3.396060 47 H 2.148112 3.871861 1.084069 3.405010 2.155311 48 H 3.870477 2.148181 3.404944 1.084129 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.793576 0.000000 33 H 8.231117 3.325113 0.000000 34 H 9.832565 2.599442 1.779506 0.000000 35 H 8.272358 3.058839 4.256786 4.717169 0.000000 36 H 10.003494 2.497607 4.737078 4.538806 1.776661 37 H 9.097023 2.479750 4.893026 4.856617 1.774816 38 H 8.613270 4.034335 2.551055 3.474274 3.463030 39 H 10.466491 4.282519 4.505882 4.623607 3.498534 40 H 13.900698 4.514469 6.141932 4.684664 6.490930 41 H 12.950692 5.775079 6.574732 6.171420 5.545246 42 H 11.797720 4.747084 3.642020 2.545320 6.729534 43 H 6.631574 5.161557 4.659117 5.255691 5.931141 44 H 11.105008 6.906509 4.770245 5.186334 7.116314 45 H 4.584948 6.838663 5.977563 7.030885 6.641663 46 H 4.601882 5.568613 4.243181 5.786288 3.912590 47 H 2.673049 8.954061 7.703036 9.039770 8.152234 48 H 2.675121 8.044966 6.471802 8.131961 6.147257 36 37 38 39 40 36 H 0.000000 37 H 1.773320 0.000000 38 H 3.968391 4.805580 0.000000 39 H 3.108837 4.658045 2.418685 0.000000 40 H 5.012884 6.211978 6.028920 4.947723 0.000000 41 H 4.497777 6.266501 4.758412 2.498504 4.295728 42 H 6.244833 7.037644 4.526465 5.265095 4.279075 43 H 6.833948 5.632529 6.628463 8.308251 9.342145 44 H 7.179264 8.307956 3.723979 4.596622 6.793687 45 H 7.957610 6.673854 7.471577 9.283723 11.195099 46 H 5.589801 5.063170 4.188084 5.923350 9.419489 47 H 9.704811 8.503626 8.797426 10.708647 13.280728 48 H 7.894106 7.320475 6.269869 7.986879 11.843228 41 42 43 44 45 41 H 0.000000 42 H 6.051988 0.000000 43 H 10.454236 7.575352 0.000000 44 H 5.571988 4.162536 9.347726 0.000000 45 H 11.632175 9.324240 2.299211 10.306794 0.000000 46 H 8.410605 7.802854 4.763888 7.322824 4.292234 47 H 13.166274 11.193052 4.724572 11.459606 2.457844 48 H 10.443672 9.984462 6.319900 8.889367 4.954871 46 47 48 46 H 0.000000 47 H 4.955469 0.000000 48 H 2.482902 4.298745 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833262 0.0629380 0.0598756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.1258333417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0836407518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000172 -0.000030 0.000281 Rot= 1.000000 0.000020 0.000008 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3609 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540898 A.U. after 8 cycles NFock= 8 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 -0.000014798 -0.000001525 -0.000032491 2 9 0.000012844 0.000028395 0.000000841 3 9 0.000019762 0.000006691 0.000008800 4 8 0.000040366 0.000111707 -0.000003359 5 7 0.000007411 0.000002197 -0.000002766 6 7 0.000003253 -0.000022584 0.000033246 7 7 -0.000004929 -0.000032016 -0.000022457 8 7 0.000075460 -0.000059259 -0.000010081 9 7 -0.000023491 -0.000004098 0.000007129 10 6 -0.000008579 -0.000010337 0.000018897 11 6 -0.000007182 0.000010923 -0.000016818 12 6 -0.000027792 0.000015481 0.000007450 13 6 -0.000015269 -0.000007732 -0.000016456 14 6 -0.000000125 -0.000026573 -0.000019858 15 6 -0.000005523 0.000018638 0.000020770 16 6 -0.000005515 -0.000010322 0.000019962 17 6 0.000000458 0.000010482 0.000001729 18 6 -0.000019273 0.000007079 -0.000006014 19 6 0.000022976 0.000005311 0.000001886 20 6 -0.000008502 -0.000007411 0.000011169 21 6 -0.000018617 -0.000021816 0.000056354 22 6 0.000023862 0.000003449 0.000013443 23 6 -0.000022746 -0.000003419 -0.000031113 24 6 0.000024049 -0.000010707 0.000008047 25 6 0.000004171 0.000051157 -0.000032894 26 6 0.000014473 0.000006611 -0.000016117 27 6 -0.000002098 0.000023865 -0.000024320 28 6 -0.000035328 -0.000009791 0.000010102 29 6 -0.000002926 -0.000014896 0.000031078 30 6 0.000002003 0.000009996 -0.000022712 31 6 0.000031145 0.000005420 -0.000003771 32 1 0.000011453 -0.000006240 0.000001217 33 1 0.000011141 -0.000017525 0.000007282 34 1 -0.000024956 -0.000015478 0.000007358 35 1 0.000001706 0.000004974 0.000005998 36 1 0.000003436 -0.000003482 -0.000001796 37 1 -0.000000691 0.000000494 -0.000003967 38 1 -0.000044482 -0.000034794 -0.000009438 39 1 -0.000010098 -0.000002774 0.000005646 40 1 -0.000001870 0.000000277 -0.000002687 41 1 -0.000002745 0.000000606 0.000000362 42 1 -0.000014287 -0.000002416 0.000006218 43 1 0.000010923 0.000003996 -0.000006417 44 1 0.000001572 0.000005357 -0.000005335 45 1 -0.000007531 -0.000010051 0.000009425 46 1 -0.000003046 -0.000004294 0.000002897 47 1 0.000007350 0.000000744 -0.000000595 48 1 0.000002586 0.000005687 -0.000005841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111707 RMS 0.000020277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076797 RMS 0.000018169 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= -4.75D-07 DEPred=-1.09D-06 R= 4.37D-01 Trust test= 4.37D-01 RLast= 1.18D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 -1 0 Eigenvalues --- 0.00334 0.00428 0.00608 0.00680 0.00852 Eigenvalues --- 0.00935 0.01084 0.01250 0.01497 0.01609 Eigenvalues --- 0.01628 0.01685 0.01711 0.01743 0.01792 Eigenvalues --- 0.02001 0.02092 0.02105 0.02154 0.02160 Eigenvalues --- 0.02179 0.02189 0.02191 0.02202 0.02207 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02277 Eigenvalues --- 0.02280 0.02290 0.02360 0.02403 0.02484 Eigenvalues --- 0.02546 0.02564 0.02811 0.03839 0.04643 Eigenvalues --- 0.04819 0.05412 0.05619 0.05673 0.05729 Eigenvalues --- 0.05963 0.06823 0.07507 0.09140 0.12700 Eigenvalues --- 0.14322 0.15739 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16015 0.16061 0.16285 0.16872 Eigenvalues --- 0.17258 0.18670 0.19765 0.21721 0.22229 Eigenvalues --- 0.22428 0.22605 0.23231 0.23545 0.23719 Eigenvalues --- 0.24146 0.24403 0.24531 0.24867 0.24968 Eigenvalues --- 0.24999 0.24999 0.25000 0.25172 0.26396 Eigenvalues --- 0.26641 0.27533 0.28511 0.29077 0.29689 Eigenvalues --- 0.30038 0.31422 0.32364 0.32839 0.34390 Eigenvalues --- 0.34511 0.34532 0.34611 0.34813 0.35120 Eigenvalues --- 0.35279 0.35362 0.35479 0.35492 0.35532 Eigenvalues --- 0.35616 0.35708 0.35791 0.35926 0.36012 Eigenvalues --- 0.36098 0.39109 0.40047 0.41925 0.42512 Eigenvalues --- 0.43122 0.43196 0.44191 0.45605 0.46202 Eigenvalues --- 0.46753 0.47010 0.47176 0.47386 0.47602 Eigenvalues --- 0.47847 0.48179 0.48294 0.49564 0.51806 Eigenvalues --- 0.53186 0.53280 0.54848 0.56204 0.60050 Eigenvalues --- 0.61742 0.65167 1.27971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.21381652D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.29474 0.58687 0.14296 -0.06643 -0.01547 RFO-DIIS coefs: 0.05732 Iteration 1 RMS(Cart)= 0.00308629 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30178 -0.00002 0.00011 -0.00022 -0.00010 3.30167 R2 3.24472 0.00002 0.00002 0.00008 0.00010 3.24482 R3 2.55885 0.00000 0.00007 -0.00007 0.00000 2.55885 R4 2.53049 -0.00002 -0.00010 0.00006 -0.00004 2.53045 R5 2.65411 0.00003 -0.00019 0.00028 0.00008 2.65419 R6 1.83733 -0.00003 -0.00003 0.00005 0.00001 1.83735 R7 2.55660 0.00003 -0.00014 0.00020 0.00006 2.55667 R8 2.73715 -0.00007 -0.00010 0.00009 -0.00000 2.73714 R9 2.53601 -0.00002 0.00013 -0.00015 -0.00002 2.53598 R10 2.44830 -0.00001 -0.00007 0.00002 -0.00005 2.44826 R11 2.60515 -0.00001 -0.00005 -0.00005 -0.00010 2.60505 R12 2.49862 -0.00002 0.00003 -0.00003 0.00001 2.49862 R13 2.49713 -0.00001 -0.00017 0.00015 -0.00003 2.49710 R14 2.56009 0.00001 -0.00003 -0.00007 -0.00009 2.56000 R15 2.19123 -0.00002 -0.00001 -0.00003 -0.00004 2.19119 R16 2.94589 0.00001 -0.00009 0.00005 -0.00004 2.94585 R17 2.92696 -0.00005 -0.00005 -0.00001 -0.00006 2.92689 R18 2.90245 0.00001 0.00004 -0.00012 -0.00007 2.90238 R19 2.89504 0.00003 -0.00003 0.00005 0.00002 2.89506 R20 2.84757 0.00002 -0.00008 0.00011 0.00003 2.84760 R21 2.06736 -0.00000 0.00000 0.00010 0.00010 2.06746 R22 2.06324 0.00001 0.00002 -0.00000 0.00001 2.06325 R23 2.05833 0.00002 0.00000 0.00004 0.00004 2.05837 R24 2.63287 -0.00001 0.00002 -0.00007 -0.00005 2.63282 R25 2.63566 -0.00000 -0.00001 -0.00006 -0.00007 2.63558 R26 2.06051 -0.00000 0.00002 -0.00005 -0.00003 2.06048 R27 2.06479 -0.00000 -0.00001 0.00003 0.00002 2.06481 R28 2.06467 -0.00000 0.00000 0.00001 0.00002 2.06468 R29 2.61470 -0.00001 -0.00000 -0.00000 -0.00001 2.61469 R30 2.62731 0.00001 -0.00003 0.00008 0.00004 2.62735 R31 2.04673 -0.00001 0.00002 -0.00003 -0.00001 2.04672 R32 2.58400 -0.00001 0.00001 -0.00001 0.00001 2.58401 R33 2.78858 0.00001 -0.00003 -0.00000 -0.00003 2.78856 R34 2.61951 0.00001 -0.00000 0.00000 -0.00000 2.61951 R35 2.04539 -0.00000 -0.00000 -0.00002 -0.00002 2.04537 R36 2.61759 -0.00001 0.00001 -0.00007 -0.00005 2.61754 R37 2.04672 0.00000 -0.00000 -0.00002 -0.00002 2.04670 R38 2.04168 0.00001 -0.00001 0.00005 0.00004 2.04171 R39 2.04045 0.00000 -0.00001 0.00000 -0.00001 2.04044 R40 2.64525 -0.00001 -0.00002 -0.00006 -0.00008 2.64517 R41 2.64508 0.00001 -0.00004 -0.00005 -0.00009 2.64499 R42 2.04131 0.00001 -0.00004 0.00006 0.00003 2.04133 R43 2.61835 -0.00002 0.00001 -0.00003 -0.00001 2.61834 R44 2.04960 0.00001 0.00000 0.00006 0.00006 2.04966 R45 2.61922 -0.00001 -0.00000 0.00004 0.00004 2.61926 R46 2.04787 0.00000 0.00002 0.00003 0.00004 2.04791 R47 2.64439 0.00001 -0.00003 -0.00003 -0.00005 2.64433 R48 2.04859 0.00001 0.00000 0.00001 0.00001 2.04861 R49 2.64350 -0.00001 -0.00001 -0.00005 -0.00006 2.64345 R50 2.04871 0.00001 -0.00000 0.00001 0.00001 2.04872 R51 2.71341 0.00001 0.00001 0.00007 0.00008 2.71349 A1 1.55994 0.00001 -0.00010 0.00012 0.00002 1.55996 A2 1.87722 -0.00003 -0.00020 0.00023 0.00003 1.87725 A3 2.09631 -0.00008 -0.00020 0.00024 0.00004 2.09635 A4 1.90988 0.00004 0.00005 -0.00011 -0.00006 1.90982 A5 2.26942 0.00004 0.00010 -0.00006 0.00004 2.26946 A6 1.95432 0.00002 -0.00002 0.00008 0.00006 1.95438 A7 1.79062 0.00000 -0.00031 0.00045 0.00015 1.79076 A8 1.78966 0.00007 -0.00035 0.00058 0.00024 1.78989 A9 1.87505 0.00003 -0.00019 0.00040 0.00021 1.87526 A10 1.90174 -0.00002 -0.00025 0.00028 0.00003 1.90177 A11 1.93012 0.00001 -0.00012 0.00034 0.00022 1.93034 A12 1.92491 -0.00001 0.00005 -0.00017 -0.00012 1.92479 A13 1.90879 0.00001 0.00022 -0.00043 -0.00021 1.90858 A14 1.92274 -0.00000 0.00027 -0.00040 -0.00013 1.92261 A15 1.94282 0.00002 -0.00008 0.00013 0.00004 1.94287 A16 1.95806 -0.00001 -0.00027 0.00033 0.00006 1.95812 A17 1.85650 0.00000 0.00006 -0.00001 0.00005 1.85655 A18 1.92459 0.00000 -0.00008 0.00010 0.00002 1.92461 A19 1.90260 -0.00000 0.00026 -0.00028 -0.00003 1.90258 A20 1.87608 -0.00000 0.00015 -0.00031 -0.00016 1.87592 A21 1.93337 -0.00007 -0.00013 0.00020 0.00007 1.93343 A22 1.89767 0.00001 -0.00009 0.00016 0.00007 1.89775 A23 1.87913 0.00005 0.00025 -0.00023 0.00001 1.87914 A24 1.89670 0.00001 -0.00015 -0.00003 -0.00018 1.89653 A25 1.94774 0.00001 0.00012 -0.00016 -0.00005 1.94769 A26 1.90856 -0.00000 0.00001 0.00007 0.00008 1.90864 A27 2.14713 -0.00007 0.00024 -0.00046 -0.00022 2.14691 A28 2.10503 0.00007 -0.00019 0.00036 0.00017 2.10520 A29 2.03102 0.00001 -0.00004 0.00010 0.00006 2.03108 A30 1.92120 -0.00001 -0.00008 -0.00015 -0.00022 1.92098 A31 1.92880 0.00001 -0.00001 0.00006 0.00005 1.92885 A32 1.91962 0.00000 0.00002 0.00004 0.00006 1.91968 A33 1.90152 0.00000 0.00003 0.00003 0.00006 1.90157 A34 1.89869 0.00000 0.00001 0.00003 0.00003 1.89873 A35 1.89346 -0.00000 0.00003 -0.00000 0.00003 1.89349 A36 1.98579 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1.20914 -0.00001 -0.00219 0.00003 -0.00217 1.20697 D44 -0.89683 -0.00001 -0.00218 0.00006 -0.00212 -0.89895 D45 -0.88162 -0.00004 -0.00200 -0.00057 -0.00257 -0.88418 D46 -2.96530 -0.00001 -0.00171 -0.00087 -0.00258 -2.96789 D47 1.21191 -0.00002 -0.00170 -0.00084 -0.00254 1.20937 D48 -3.05897 0.00004 0.00112 0.00010 0.00122 -3.05775 D49 0.07950 0.00004 0.00110 0.00038 0.00149 0.08099 D50 1.16273 0.00000 0.00129 -0.00033 0.00096 1.16369 D51 -1.98198 -0.00000 0.00127 -0.00005 0.00122 -1.98076 D52 -0.95565 0.00002 0.00091 0.00041 0.00132 -0.95433 D53 2.18282 0.00001 0.00089 0.00069 0.00158 2.18440 D54 1.11727 -0.00000 -0.00044 0.00058 0.00014 1.11741 D55 -0.98393 -0.00000 -0.00042 0.00060 0.00018 -0.98374 D56 -3.07408 -0.00001 -0.00047 0.00055 0.00008 -3.07400 D57 -1.06768 0.00000 0.00002 -0.00001 0.00001 -1.06766 D58 3.11432 -0.00000 0.00004 0.00001 0.00005 3.11437 D59 1.02417 -0.00000 -0.00000 -0.00005 -0.00005 1.02411 D60 -3.12340 0.00001 -0.00026 0.00047 0.00021 -3.12319 D61 1.05859 0.00001 -0.00024 0.00049 0.00025 1.05884 D62 -1.03156 0.00000 -0.00029 0.00043 0.00014 -1.03142 D63 1.92812 -0.00001 -0.00027 0.00019 -0.00008 1.92805 D64 -1.21734 -0.00001 0.00015 -0.00030 -0.00015 -1.21749 D65 -2.17882 0.00001 -0.00063 0.00068 0.00004 -2.17878 D66 0.95890 0.00000 -0.00021 0.00018 -0.00003 0.95887 D67 -0.10682 0.00000 -0.00028 0.00021 -0.00007 -0.10689 D68 3.03091 -0.00000 0.00014 -0.00028 -0.00014 3.03076 D69 -0.00112 0.00001 0.00018 -0.00011 0.00007 -0.00105 D70 3.13383 -0.00000 0.00002 0.00009 0.00011 3.13395 D71 -3.13972 0.00002 0.00020 -0.00038 -0.00018 -3.13989 D72 -0.00476 0.00000 0.00004 -0.00018 -0.00014 -0.00490 D73 -3.13589 -0.00000 0.00002 -0.00024 -0.00022 -3.13611 D74 0.01379 0.00000 0.00007 -0.00021 -0.00015 0.01364 D75 0.00278 -0.00001 -0.00000 0.00002 0.00002 0.00280 D76 -3.13072 -0.00000 0.00005 0.00005 0.00010 -3.13063 D77 3.13810 -0.00001 -0.00021 0.00038 0.00017 3.13828 D78 -0.00165 -0.00001 -0.00015 0.00028 0.00012 -0.00153 D79 0.00301 0.00000 -0.00005 0.00019 0.00013 0.00314 D80 -3.13675 0.00000 0.00000 0.00008 0.00008 -3.13666 D81 0.00075 0.00001 -0.00002 0.00011 0.00009 0.00084 D82 -3.14125 0.00000 0.00002 -0.00004 -0.00002 -3.14128 D83 3.13409 0.00000 -0.00007 0.00008 0.00001 3.13410 D84 -0.00792 -0.00000 -0.00003 -0.00007 -0.00010 -0.00802 D85 0.00417 0.00000 0.00040 -0.00068 -0.00028 0.00389 D86 -3.12332 -0.00000 0.00022 -0.00027 -0.00004 -3.12336 D87 3.13075 0.00000 0.00002 -0.00000 0.00002 3.13077 D88 0.00326 0.00000 -0.00016 0.00041 0.00025 0.00352 D89 -2.93953 0.00001 -0.00057 0.00153 0.00097 -2.93856 D90 0.20387 0.00001 -0.00063 0.00167 0.00103 0.20491 D91 0.21760 0.00001 -0.00018 0.00084 0.00066 0.21826 D92 -2.92218 0.00001 -0.00024 0.00097 0.00073 -2.92146 D93 3.14135 0.00000 -0.00007 0.00013 0.00006 3.14141 D94 0.00088 -0.00000 0.00003 -0.00004 -0.00001 0.00087 D95 -0.00209 -0.00000 -0.00012 0.00023 0.00011 -0.00198 D96 3.14063 -0.00001 -0.00003 0.00006 0.00004 3.14066 D97 3.14005 -0.00001 0.00010 -0.00027 -0.00017 3.13988 D98 -0.00268 0.00000 0.00001 -0.00010 -0.00009 -0.00277 D99 -0.00114 -0.00000 0.00006 -0.00012 -0.00006 -0.00120 D100 3.13932 0.00000 -0.00003 0.00004 0.00002 3.13934 D101 -3.12995 0.00000 -0.00004 0.00013 0.00009 -3.12985 D102 0.02579 0.00000 -0.00001 0.00020 0.00019 0.02598 D103 0.00984 -0.00000 0.00003 -0.00001 0.00002 0.00986 D104 -3.11761 0.00000 0.00006 0.00007 0.00013 -3.11748 D105 3.13167 -0.00000 0.00002 -0.00012 -0.00010 3.13158 D106 -0.00865 -0.00000 -0.00001 -0.00018 -0.00019 -0.00884 D107 -0.00816 0.00000 -0.00004 0.00001 -0.00003 -0.00819 D108 3.13470 -0.00000 -0.00007 -0.00005 -0.00012 3.13458 D109 -0.00479 0.00000 -0.00000 0.00001 0.00000 -0.00479 D110 -3.13969 0.00000 0.00002 -0.00000 0.00002 -3.13967 D111 3.12287 -0.00000 -0.00003 -0.00007 -0.00010 3.12277 D112 -0.01203 -0.00000 -0.00001 -0.00008 -0.00008 -0.01211 D113 0.00146 -0.00000 0.00002 -0.00001 0.00001 0.00147 D114 -3.13870 0.00000 -0.00002 0.00002 0.00000 -3.13870 D115 -3.14142 0.00000 0.00006 0.00004 0.00010 -3.14132 D116 0.00161 0.00000 0.00001 0.00008 0.00009 0.00170 D117 -0.00205 -0.00000 -0.00001 -0.00001 -0.00002 -0.00207 D118 -3.14046 -0.00000 0.00003 -0.00005 -0.00001 -3.14047 D119 3.13288 -0.00000 -0.00004 0.00000 -0.00004 3.13284 D120 -0.00553 -0.00000 0.00001 -0.00003 -0.00003 -0.00556 D121 0.00371 0.00000 0.00000 0.00001 0.00002 0.00372 D122 -3.14107 0.00000 -0.00004 0.00005 0.00000 -3.14107 D123 -3.13931 -0.00000 0.00005 -0.00002 0.00002 -3.13929 D124 -0.00090 -0.00000 -0.00000 0.00001 0.00001 -0.00089 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.013828 0.000006 NO RMS Displacement 0.003086 0.000004 NO Predicted change in Energy=-5.939727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748628 -1.721738 2.593592 2 9 0 -3.546876 -0.955788 1.778759 3 9 0 -6.995404 -0.944591 -1.380154 4 8 0 -0.815309 0.222797 -1.278992 5 7 0 -2.096515 2.014418 0.698833 6 7 0 1.549624 -1.063206 0.252433 7 7 0 -1.829642 2.724145 -0.421649 8 7 0 -3.636947 3.568208 0.632414 9 7 0 8.611745 1.020513 -1.664560 10 6 0 -1.509718 -0.228917 -0.144761 11 6 0 -0.881672 -1.592409 0.275418 12 6 0 -1.346834 0.810285 0.992097 13 6 0 -2.997591 -0.431721 -0.467268 14 6 0 -0.813072 -2.562388 -0.908414 15 6 0 0.482753 -1.424486 0.892545 16 6 0 -3.942047 -0.781543 0.495395 17 6 0 -3.471435 -0.265786 -1.768460 18 6 0 2.649283 -0.992800 1.080771 19 6 0 -5.286854 -0.959325 0.222749 20 6 0 -4.812201 -0.434920 -2.095227 21 6 0 -3.181317 2.524281 1.302297 22 6 0 2.403505 -1.312839 2.387273 23 6 0 -5.699125 -0.778567 -1.088307 24 6 0 3.942718 -0.575731 0.505799 25 6 0 -2.780009 3.643382 -0.414106 26 6 0 5.140578 -0.709629 1.217519 27 6 0 3.975328 -0.030096 -0.782725 28 6 0 6.342780 -0.298932 0.664503 29 6 0 5.172961 0.382003 -1.345748 30 6 0 6.362890 0.250943 -0.622093 31 6 0 7.606742 0.676604 -1.199589 32 1 0 -1.539817 -2.011867 1.042135 33 1 0 -0.289644 1.068291 1.080780 34 1 0 -1.704792 0.421789 1.944666 35 1 0 -0.145827 -2.169247 -1.675949 36 1 0 -1.805416 -2.708450 -1.341781 37 1 0 -0.434233 -3.531653 -0.575631 38 1 0 -0.992546 1.174273 -1.371796 39 1 0 -2.755227 -0.003879 -2.537553 40 1 0 -5.984450 -1.227026 1.005823 41 1 0 -5.168979 -0.303725 -3.109394 42 1 0 -3.590864 2.110128 2.212282 43 1 0 3.086414 -1.318798 3.223615 44 1 0 -2.849525 4.393308 -1.188490 45 1 0 5.143071 -1.150197 2.208642 46 1 0 3.047276 0.066291 -1.333949 47 1 0 7.267301 -0.407000 1.220205 48 1 0 5.191895 0.806412 -2.343177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438692 0.000000 3 F 8.738687 4.676666 0.000000 4 O 4.606953 4.266188 6.290199 0.000000 5 N 5.063971 3.477342 6.089091 2.960268 0.000000 6 N 2.560524 5.321233 8.700398 3.097092 4.792220 7 N 5.958610 4.618723 6.408078 2.832075 1.352929 8 N 7.145839 4.667843 5.974531 4.775656 2.188974 9 N 9.353097 12.790398 15.732948 9.468600 11.010918 10 C 3.850613 2.894526 5.668433 1.404539 2.467495 11 C 2.836994 3.125480 6.366970 2.390726 3.829403 12 C 3.656076 2.928828 6.372872 2.405308 1.448434 13 C 5.006712 2.370864 4.132663 2.418604 2.855753 14 C 3.925512 4.156410 6.407889 2.809730 5.017730 15 C 1.747171 4.152464 7.830600 3.018954 4.303046 16 C 5.223871 1.354084 3.587096 3.732778 3.356303 17 C 6.241492 3.614492 3.609697 2.744685 3.630051 18 C 2.536230 6.235458 9.953816 4.364580 5.631326 19 C 6.529105 2.334246 2.342788 4.862854 4.387262 20 C 7.386727 4.108542 2.353183 4.132067 4.602280 21 C 5.927949 3.531505 5.811701 4.190211 1.341985 22 C 1.717086 5.992061 10.132551 5.114728 5.845651 23 C 7.484616 3.589380 1.339058 4.989063 4.896268 24 C 3.984272 7.606503 11.105647 5.144118 6.574076 25 C 7.090983 5.152583 6.304943 4.038376 2.087899 26 C 4.712448 8.709043 12.413105 6.524920 7.750160 27 C 4.967168 8.000103 11.024980 4.822908 6.575890 28 C 6.086074 9.973882 13.509428 7.435564 8.750684 29 C 6.286402 9.358835 12.240513 5.990759 7.725955 30 C 6.764025 10.267607 13.433093 7.208249 8.741638 31 C 8.195974 11.659264 14.692976 8.434642 9.977322 32 H 2.779959 2.384576 6.063826 3.302463 4.079061 33 H 3.339292 3.897901 7.421261 2.561193 2.075047 34 H 3.321910 2.306191 6.396248 3.350037 2.059614 35 H 4.385121 4.997461 6.964480 2.515483 5.191129 36 H 4.794153 3.980236 5.481665 3.094586 5.153089 37 H 3.836524 4.676193 7.098530 3.838728 5.928435 38 H 5.209881 4.581239 6.365843 0.972282 2.492408 39 H 6.446448 4.490366 4.494843 2.323497 3.870610 40 H 6.935422 2.571530 2.606661 5.834584 5.071216 41 H 8.339837 5.191382 2.595537 4.752056 5.414463 42 H 5.801706 3.096727 5.816166 4.843007 2.129030 43 H 2.454492 6.798523 11.089534 6.154139 6.659399 44 H 8.040188 6.156597 6.761524 4.641054 3.128599 45 H 4.448143 8.702744 12.659554 7.039247 8.043998 46 H 4.889417 7.363180 10.093534 3.866145 5.863956 47 H 6.790274 10.842489 14.507778 8.483585 9.685873 48 H 7.106747 9.821497 12.350048 6.128589 7.989620 6 7 8 9 10 6 N 0.000000 7 N 5.120338 0.000000 8 N 6.963828 2.256068 0.000000 9 N 7.608568 10.652218 12.719957 0.000000 10 C 3.195838 2.983219 4.421229 10.310912 0.000000 11 C 2.488330 4.474058 5.860969 10.035729 1.558879 12 C 3.527966 2.427889 3.602794 10.308993 1.548844 13 C 4.646925 3.365365 4.197322 11.760918 1.535873 14 C 3.029430 5.405348 6.923339 10.111188 2.552169 15 C 1.295562 4.928024 6.478163 8.865514 2.544667 16 C 5.504254 4.194410 4.362590 12.865089 2.575154 17 C 5.470917 3.667298 4.526710 12.151898 2.546780 18 C 1.378531 6.011133 7.779493 6.865948 4.402583 19 C 6.837332 5.092693 4.836173 14.165196 3.864623 20 C 6.810218 4.655772 4.984604 13.509482 3.840982 21 C 6.029434 2.199764 1.321411 12.253158 3.531050 22 C 2.312784 6.488976 7.961859 7.772010 4.785331 23 C 7.377193 5.261781 5.109591 14.435019 4.329379 24 C 2.455346 6.713381 8.639421 5.390573 5.502052 25 C 6.429773 1.322215 1.354694 11.756494 4.084225 26 C 3.735151 7.941136 9.781983 4.832057 6.805390 27 C 2.832474 6.435363 8.537982 4.835057 5.525601 28 C 4.871166 8.781070 10.702839 3.509084 7.894399 29 C 4.215612 7.441508 9.574942 3.512061 6.817170 30 C 5.065502 8.560052 10.610126 2.595443 7.901650 31 C 6.467147 9.687257 11.753219 1.159527 9.221848 32 H 3.326895 4.965529 5.975204 10.935070 2.142087 33 H 2.934680 2.714911 4.201792 9.315251 2.161778 34 H 3.957283 3.303919 3.918568 10.946046 2.197084 35 H 2.795808 5.324828 7.101750 9.320396 2.823051 36 H 4.062591 5.510020 6.829962 11.069174 2.769183 37 H 3.273317 6.411388 7.881927 10.185171 3.500054 38 H 3.755937 2.001403 4.091533 9.609983 1.934431 39 H 5.238124 3.574335 4.856534 11.446378 2.706915 40 H 7.573421 5.908626 5.352053 15.007708 4.726868 41 H 7.551048 5.248156 5.598224 13.919393 4.710077 42 H 6.351038 3.227463 2.150373 12.849936 3.918923 43 H 3.354842 7.334913 8.706362 7.739245 5.801571 44 H 7.155579 2.101025 2.148607 11.956718 4.924369 45 H 4.092331 8.399266 10.091410 5.634304 7.116661 46 H 2.456691 5.628570 7.798002 5.655366 4.718846 47 H 5.836010 9.759822 11.621119 3.488151 8.884307 48 H 4.847556 7.528077 9.717515 3.493099 7.128573 11 12 13 14 15 11 C 0.000000 12 C 2.550087 0.000000 13 C 2.525053 2.529293 0.000000 14 C 1.532000 3.907910 3.083257 0.000000 15 C 1.506884 2.889896 3.866196 2.493479 0.000000 16 C 3.173608 3.084762 1.393231 3.864269 4.488870 17 C 3.555874 3.645892 1.394691 3.616760 4.905012 18 C 3.670935 4.384966 5.882042 4.290497 2.217123 19 C 4.450753 4.387160 2.448513 4.885086 5.826952 20 C 4.733793 4.805296 2.437841 4.682699 6.159753 21 C 4.825970 2.529690 3.450081 6.030756 5.402413 22 C 3.915415 4.529814 6.172245 4.771718 2.436383 23 C 5.072469 5.078875 2.793614 5.204603 6.523542 24 C 4.935732 5.489708 7.009672 5.344562 3.583478 25 C 5.611831 3.472440 4.081254 6.528764 6.167353 26 C 6.159087 6.666894 8.315380 6.587735 4.723554 27 C 5.210657 5.672887 6.991596 5.418217 4.116908 28 C 7.349638 7.776107 9.409627 7.668345 5.971498 29 C 6.571535 6.939501 8.257833 6.685304 5.501947 30 C 7.529088 7.896729 9.386619 7.713057 6.298985 31 C 8.909391 9.218887 10.687215 9.026024 7.716400 32 H 1.094053 2.829185 2.626836 2.153107 2.111441 33 H 2.842259 1.091826 3.461137 4.172853 2.616480 34 H 2.742428 1.089243 2.866572 4.223806 3.049761 35 H 2.163803 4.175942 3.551403 1.090359 2.747170 36 H 2.171217 4.247208 2.714691 1.092652 3.446229 37 H 2.164521 4.705639 4.023945 1.092584 2.727005 38 H 3.221822 2.417849 2.723526 3.769557 3.749306 39 H 3.734494 3.886497 2.127879 3.601670 4.926278 40 H 5.167720 5.065402 3.424008 5.673680 6.471208 41 H 5.612366 5.715945 3.422300 5.377712 7.015247 42 H 4.979954 2.866028 3.740716 6.267956 5.552437 43 H 4.951003 5.400589 7.171098 5.816027 3.496299 44 H 6.468715 4.455456 4.880879 7.253087 7.020079 45 H 6.342747 6.887840 8.599249 6.869204 4.850351 46 H 4.558287 5.027148 6.126954 4.689703 3.708972 47 H 8.288762 8.702709 10.402701 8.629550 6.868240 48 H 7.035596 7.340235 8.492331 7.033277 6.133745 16 17 18 19 20 16 C 0.000000 17 C 2.369076 0.000000 18 C 6.620643 6.790424 0.000000 19 C 1.383636 2.782383 7.982455 0.000000 20 C 2.754748 1.390336 8.128464 2.423490 0.000000 21 C 3.486871 4.159109 6.812843 4.211201 4.791640 22 C 6.642853 7.271957 1.367398 7.996984 8.539903 23 C 2.365469 2.384986 8.628251 1.386184 1.385141 24 C 7.887457 7.761314 1.475640 9.241876 9.134209 25 C 4.664492 4.194514 7.294248 5.279656 4.856802 26 C 9.111570 9.125779 2.511063 10.477751 10.493215 27 C 8.055004 7.515418 2.481494 9.362824 8.894223 28 C 10.297532 10.111342 3.781092 11.656743 11.492093 29 C 9.371607 8.678935 3.761255 10.661477 10.046519 30 C 10.416647 9.914390 4.270542 11.742872 11.292617 31 C 11.763234 11.132732 5.706431 13.074560 12.500712 32 H 2.753785 3.831369 4.311443 3.977377 4.799822 33 H 4.135772 4.474565 3.589622 5.460729 5.727145 34 H 2.924671 4.169063 4.658899 4.207570 5.168237 35 H 4.588217 3.832935 4.098313 5.612408 4.995871 36 H 3.413704 2.987353 5.353182 4.198524 3.844135 37 H 4.584208 4.616636 4.324061 5.549975 5.573646 38 H 4.001396 2.894133 4.896346 5.053305 4.207448 39 H 3.348444 1.083076 6.578675 3.865395 2.147694 40 H 2.151837 3.864695 8.637234 1.082362 3.408534 41 H 3.837731 2.163607 8.897051 3.398070 1.083069 42 H 3.381241 4.637406 7.060306 4.031893 5.150103 43 H 7.558511 8.308732 2.211139 8.902025 9.563442 44 H 5.550509 4.736063 8.024748 6.048375 5.290184 45 H 9.252593 9.529388 2.741504 10.619018 10.869330 46 H 7.274335 6.541611 2.666636 8.540077 7.912151 47 H 11.238999 11.147758 4.657112 12.605824 12.526261 48 H 9.695771 8.748325 4.628765 10.931879 10.083864 21 22 23 24 25 21 C 0.000000 22 C 6.862280 0.000000 23 C 4.791988 8.832764 0.000000 24 C 7.810017 2.540167 9.774838 0.000000 25 C 2.087935 7.699394 5.341294 7.990132 0.000000 26 C 8.928566 3.037064 11.082453 1.399765 9.184041 27 C 7.879703 3.763634 9.708174 1.399670 7.698370 28 C 9.954182 4.417447 12.178254 2.421178 9.996526 29 C 9.021943 4.947507 10.936886 2.420533 8.646057 30 C 9.998162 5.213294 12.114845 2.795132 9.754205 31 C 11.227447 6.625492 13.385665 4.231048 10.830667 32 H 4.831029 4.224669 4.833183 5.692832 5.969971 33 H 3.245111 3.824886 6.113781 4.576713 3.881713 34 H 2.648251 4.481399 5.156983 5.912677 4.135040 35 H 6.333510 4.872607 5.754862 4.900563 6.505215 36 H 6.022102 5.793841 4.353122 6.403365 6.492779 37 H 6.909950 4.664192 5.963339 5.391165 7.550490 38 H 3.709988 5.643535 5.103512 5.562797 3.195105 39 H 4.617097 7.251193 3.371497 7.379125 4.220445 40 H 4.692308 8.501385 2.160533 9.961068 6.000459 41 H 5.604590 9.411385 2.142738 9.806458 5.343352 42 H 1.080428 6.905055 4.866540 8.178068 3.147422 43 H 7.599024 1.079754 9.801542 2.944813 8.501245 44 H 3.131671 8.540521 5.905807 8.584668 1.080227 45 H 9.144325 2.750197 11.338483 2.161141 9.624573 46 H 7.196309 4.020439 8.790544 2.144454 6.899199 47 H 10.852316 5.083218 13.175564 3.404658 10.955592 48 H 9.292536 5.885873 11.077056 3.404031 8.678766 26 27 28 29 30 26 C 0.000000 27 C 2.412581 0.000000 28 C 1.385564 2.787753 0.000000 29 C 2.786225 1.386054 2.423480 0.000000 30 C 2.408509 2.409406 1.399320 1.398851 0.000000 31 C 3.721024 3.722951 2.454406 2.455899 1.435916 32 H 6.808396 6.137944 8.075400 7.516248 8.387058 33 H 5.715506 4.782164 6.784662 6.016568 6.915493 34 H 6.976241 6.317169 8.180567 7.624428 8.467877 35 H 6.200703 4.728397 7.146875 5.908251 7.023627 36 H 7.667603 6.395555 8.730639 7.632081 8.717636 37 H 6.500594 5.634538 7.610277 6.881163 7.778886 38 H 6.918732 5.145608 7.753957 6.216257 7.450976 39 H 8.771681 6.955608 9.649557 8.026548 9.320622 40 H 11.139064 10.189638 12.366829 11.515497 12.541583 41 H 11.188114 9.439630 12.114574 10.513629 11.810094 42 H 9.229229 8.414148 10.338108 9.615125 10.515107 43 H 2.935148 4.301357 4.265337 5.303346 5.290449 44 H 9.781134 8.143080 10.485664 8.970818 10.116748 45 H 1.084634 3.400959 2.132679 3.870687 3.385884 46 H 3.390273 1.083707 3.871375 2.149035 3.396194 47 H 2.148148 3.871804 1.084077 3.404834 2.155205 48 H 3.870345 2.148207 3.404770 1.084134 2.154508 31 32 33 34 35 31 C 0.000000 32 H 9.793505 0.000000 33 H 8.228390 3.324425 0.000000 34 H 9.831375 2.600858 1.779581 0.000000 35 H 8.272129 3.058750 4.254632 4.717275 0.000000 36 H 10.003376 2.497764 4.736047 4.539742 1.776694 37 H 9.097034 2.479764 4.891226 4.857563 1.774831 38 H 8.615398 4.034607 2.553514 3.474542 3.462451 39 H 10.470130 4.280584 4.507880 4.623298 3.498593 40 H 13.899933 4.513541 6.140433 4.681398 6.493781 41 H 12.954823 5.772673 6.576313 6.170128 5.546800 42 H 11.793313 4.750461 3.641947 2.545462 6.730503 43 H 6.631721 5.161513 4.657006 5.255570 5.930967 44 H 11.097185 6.907770 4.770567 5.186524 7.114403 45 H 4.585075 6.838436 5.975630 7.030935 6.640854 46 H 4.602094 5.568297 4.239098 5.784275 3.912864 47 H 2.672980 8.953917 7.700866 9.039369 8.151545 48 H 2.675095 8.044810 6.468333 8.130056 6.147440 36 37 38 39 40 36 H 0.000000 37 H 1.773357 0.000000 38 H 3.967013 4.805344 0.000000 39 H 3.105916 4.656323 2.419520 0.000000 40 H 5.016989 6.214275 6.028135 4.947674 0.000000 41 H 4.496744 6.265564 4.758814 2.498621 4.295636 42 H 6.248030 7.040346 4.524676 5.265762 4.280349 43 H 6.834030 5.632579 6.631072 8.309322 9.338500 44 H 7.179737 8.307481 3.720774 4.600447 6.799332 45 H 7.957080 6.673066 7.474522 9.285662 11.192604 46 H 5.589979 5.063709 4.189178 5.926435 9.419090 47 H 9.704361 8.503064 8.800225 10.711411 13.278829 48 H 7.894264 7.320952 6.271061 7.990689 11.843198 41 42 43 44 45 41 H 0.000000 42 H 6.052881 0.000000 43 H 10.454132 7.574059 0.000000 44 H 5.579593 4.162660 9.345062 0.000000 45 H 11.633416 9.322626 2.299659 10.303035 0.000000 46 H 8.414033 7.798585 4.763548 7.315496 4.292103 47 H 13.168794 11.190170 4.724917 11.454035 2.457987 48 H 10.448310 9.979416 6.319710 8.880515 4.954771 46 47 48 46 H 0.000000 47 H 4.955433 0.000000 48 H 2.483085 4.298531 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832930 0.0629584 0.0598786 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.1517952983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.1096108985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000032 0.000036 0.000355 Rot= 1.000000 0.000022 -0.000012 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1623 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3060 374. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540928 A.U. after 8 cycles NFock= 8 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 0.000011455 -0.000009787 -0.000007651 2 9 -0.000039952 -0.000008002 0.000007595 3 9 0.000007217 0.000000881 0.000001133 4 8 -0.000002235 -0.000022401 0.000024319 5 7 -0.000010848 -0.000002611 -0.000042998 6 7 -0.000013819 0.000016894 -0.000017395 7 7 0.000013840 -0.000017486 -0.000036239 8 7 -0.000008930 0.000016457 0.000029354 9 7 0.000014815 0.000010689 -0.000008054 10 6 -0.000025411 0.000036148 0.000006608 11 6 -0.000001893 -0.000030825 0.000023203 12 6 0.000042635 0.000026571 0.000018832 13 6 0.000011920 0.000000080 -0.000027123 14 6 0.000002141 -0.000008869 -0.000012772 15 6 -0.000017663 -0.000018610 0.000010309 16 6 -0.000032190 -0.000009364 0.000009769 17 6 -0.000016822 0.000005490 -0.000014967 18 6 0.000008564 -0.000039973 0.000009475 19 6 0.000027026 -0.000001118 0.000028157 20 6 0.000012391 0.000008160 -0.000007380 21 6 -0.000023727 -0.000014123 0.000022005 22 6 -0.000000035 0.000021303 0.000006943 23 6 -0.000011627 0.000002412 -0.000009815 24 6 0.000007416 -0.000002603 0.000020040 25 6 0.000011682 -0.000017990 0.000020569 26 6 0.000029468 -0.000014223 0.000028281 27 6 0.000012927 0.000032375 -0.000056720 28 6 0.000011785 -0.000015128 0.000039844 29 6 -0.000027754 0.000005435 -0.000027276 30 6 -0.000002971 0.000010309 -0.000016860 31 6 -0.000040053 -0.000020822 0.000022158 32 1 0.000023312 0.000016244 -0.000017870 33 1 -0.000005987 0.000015220 0.000005840 34 1 0.000010286 0.000010569 -0.000021541 35 1 0.000001738 -0.000006095 -0.000011523 36 1 0.000009103 0.000001989 0.000002159 37 1 -0.000006387 0.000007960 -0.000000494 38 1 -0.000008634 0.000004152 0.000016263 39 1 0.000007933 0.000008351 -0.000001995 40 1 -0.000006660 -0.000002529 0.000005068 41 1 -0.000001176 0.000001034 -0.000008849 42 1 0.000003626 0.000000109 -0.000004408 43 1 0.000008126 0.000003362 0.000000639 44 1 0.000004277 -0.000007375 0.000001260 45 1 0.000001493 0.000002340 -0.000007604 46 1 0.000020386 0.000006359 -0.000002991 47 1 -0.000002394 -0.000005293 0.000009704 48 1 -0.000008395 0.000004336 -0.000007004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056720 RMS 0.000017295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095355 RMS 0.000017470 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= -3.00D-07 DEPred=-5.94D-07 R= 5.05D-01 Trust test= 5.05D-01 RLast= 9.79D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 -1 0 Eigenvalues --- 0.00334 0.00461 0.00619 0.00675 0.00762 Eigenvalues --- 0.00997 0.01083 0.01250 0.01494 0.01611 Eigenvalues --- 0.01632 0.01676 0.01733 0.01784 0.01810 Eigenvalues --- 0.02001 0.02088 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02189 0.02192 0.02202 0.02207 Eigenvalues --- 0.02213 0.02219 0.02243 0.02249 0.02276 Eigenvalues --- 0.02279 0.02290 0.02352 0.02414 0.02498 Eigenvalues --- 0.02556 0.02569 0.02807 0.03838 0.04788 Eigenvalues --- 0.05013 0.05431 0.05630 0.05683 0.05779 Eigenvalues --- 0.06220 0.06898 0.07512 0.09193 0.12637 Eigenvalues --- 0.14331 0.15741 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16050 0.16104 0.16297 0.16883 Eigenvalues --- 0.17256 0.18650 0.20130 0.21764 0.22265 Eigenvalues --- 0.22407 0.22678 0.23251 0.23562 0.23941 Eigenvalues --- 0.24161 0.24412 0.24712 0.24916 0.24982 Eigenvalues --- 0.24999 0.25000 0.25159 0.25342 0.26408 Eigenvalues --- 0.27161 0.28311 0.28735 0.29075 0.29578 Eigenvalues --- 0.30159 0.31843 0.32696 0.33796 0.34497 Eigenvalues --- 0.34524 0.34599 0.34644 0.34820 0.35189 Eigenvalues --- 0.35347 0.35443 0.35491 0.35492 0.35593 Eigenvalues --- 0.35672 0.35749 0.35893 0.35969 0.36061 Eigenvalues --- 0.36480 0.39528 0.40386 0.41981 0.42502 Eigenvalues --- 0.43120 0.43207 0.45291 0.45781 0.46608 Eigenvalues --- 0.46776 0.47011 0.47131 0.47597 0.47746 Eigenvalues --- 0.48036 0.48202 0.49459 0.51426 0.52108 Eigenvalues --- 0.53163 0.53417 0.55222 0.56200 0.60053 Eigenvalues --- 0.61861 0.65435 1.28061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.63651957D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01932 0.37380 -0.14498 -0.14264 -0.03165 RFO-DIIS coefs: -0.03250 -0.04135 Iteration 1 RMS(Cart)= 0.00124300 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30167 0.00000 -0.00015 0.00009 -0.00006 3.30161 R2 3.24482 0.00000 -0.00003 0.00005 0.00002 3.24484 R3 2.55885 -0.00000 -0.00007 0.00005 -0.00002 2.55882 R4 2.53045 -0.00001 0.00012 -0.00011 0.00001 2.53047 R5 2.65419 -0.00004 0.00009 -0.00010 -0.00001 2.65419 R6 1.83735 0.00000 0.00002 -0.00001 0.00001 1.83735 R7 2.55667 -0.00001 -0.00001 0.00003 0.00001 2.55668 R8 2.73714 -0.00002 0.00012 -0.00015 -0.00003 2.73711 R9 2.53598 0.00001 -0.00007 0.00005 -0.00001 2.53597 R10 2.44826 0.00002 0.00006 -0.00003 0.00003 2.44829 R11 2.60505 0.00003 -0.00005 0.00006 0.00001 2.60506 R12 2.49862 -0.00000 0.00001 -0.00002 -0.00001 2.49862 R13 2.49710 -0.00001 0.00006 -0.00006 0.00001 2.49711 R14 2.56000 0.00002 -0.00004 0.00004 0.00001 2.56001 R15 2.19119 0.00002 -0.00000 0.00000 0.00000 2.19119 R16 2.94585 0.00004 -0.00016 0.00021 0.00005 2.94591 R17 2.92689 -0.00000 -0.00000 -0.00005 -0.00005 2.92685 R18 2.90238 0.00004 -0.00007 0.00015 0.00008 2.90246 R19 2.89506 0.00002 -0.00004 0.00010 0.00005 2.89511 R20 2.84760 0.00001 0.00000 0.00003 0.00004 2.84764 R21 2.06746 -0.00003 0.00001 -0.00005 -0.00004 2.06742 R22 2.06325 -0.00000 -0.00001 0.00001 0.00000 2.06325 R23 2.05837 -0.00003 0.00001 -0.00004 -0.00003 2.05834 R24 2.63282 0.00007 0.00002 0.00006 0.00009 2.63291 R25 2.63558 0.00002 -0.00007 0.00008 0.00001 2.63559 R26 2.06048 0.00001 -0.00001 0.00001 0.00000 2.06049 R27 2.06481 -0.00001 0.00002 -0.00003 -0.00001 2.06480 R28 2.06468 -0.00001 0.00001 -0.00002 -0.00001 2.06467 R29 2.61469 -0.00002 0.00003 -0.00005 -0.00002 2.61467 R30 2.62735 -0.00001 0.00005 -0.00004 0.00001 2.62736 R31 2.04672 0.00001 0.00001 -0.00000 0.00001 2.04672 R32 2.58401 -0.00000 0.00003 -0.00003 -0.00000 2.58401 R33 2.78856 0.00002 -0.00003 0.00006 0.00003 2.78859 R34 2.61951 0.00002 -0.00003 0.00005 0.00002 2.61953 R35 2.04537 0.00001 -0.00001 0.00002 0.00001 2.04538 R36 2.61754 0.00001 -0.00005 0.00003 -0.00002 2.61752 R37 2.04670 0.00001 -0.00002 0.00003 0.00001 2.04671 R38 2.04171 -0.00001 -0.00000 0.00000 -0.00000 2.04171 R39 2.04044 0.00001 -0.00001 0.00002 0.00001 2.04045 R40 2.64517 0.00003 -0.00001 0.00003 0.00002 2.64519 R41 2.64499 0.00006 -0.00009 0.00015 0.00006 2.64505 R42 2.04133 -0.00001 -0.00000 0.00000 0.00000 2.04133 R43 2.61834 -0.00002 0.00003 -0.00006 -0.00003 2.61830 R44 2.04966 -0.00001 0.00000 -0.00000 0.00000 2.04966 R45 2.61926 -0.00003 0.00006 -0.00008 -0.00002 2.61924 R46 2.04791 -0.00002 0.00002 -0.00004 -0.00002 2.04789 R47 2.64433 0.00004 -0.00004 0.00009 0.00004 2.64437 R48 2.04861 0.00000 -0.00001 0.00002 0.00001 2.04862 R49 2.64345 0.00002 -0.00003 0.00004 0.00001 2.64346 R50 2.04872 0.00001 -0.00002 0.00003 0.00001 2.04873 R51 2.71349 -0.00003 0.00004 -0.00007 -0.00002 2.71346 A1 1.55996 0.00001 0.00001 0.00003 0.00004 1.56000 A2 1.87725 -0.00003 -0.00007 -0.00009 -0.00015 1.87710 A3 2.09635 -0.00000 0.00010 -0.00011 -0.00001 2.09634 A4 1.90982 0.00003 -0.00002 0.00010 0.00007 1.90989 A5 2.26946 -0.00003 -0.00007 0.00001 -0.00006 2.26940 A6 1.95438 -0.00000 -0.00007 0.00008 0.00001 1.95439 A7 1.79076 -0.00003 -0.00002 -0.00003 -0.00005 1.79072 A8 1.78989 -0.00001 -0.00010 0.00014 0.00004 1.78993 A9 1.87526 -0.00001 -0.00009 0.00003 -0.00006 1.87519 A10 1.90177 -0.00002 0.00001 -0.00025 -0.00024 1.90153 A11 1.93034 -0.00002 0.00002 -0.00013 -0.00011 1.93023 A12 1.92479 0.00002 0.00008 0.00006 0.00013 1.92492 A13 1.90858 0.00001 0.00000 0.00017 0.00018 1.90876 A14 1.92261 0.00002 -0.00002 0.00012 0.00010 1.92272 A15 1.94287 -0.00000 -0.00003 0.00006 0.00003 1.94290 A16 1.95812 0.00001 0.00009 -0.00003 0.00006 1.95818 A17 1.85655 -0.00000 0.00009 -0.00006 0.00003 1.85658 A18 1.92461 -0.00001 0.00000 -0.00004 -0.00004 1.92457 A19 1.90258 0.00000 -0.00012 0.00009 -0.00002 1.90255 A20 1.87592 0.00000 -0.00004 -0.00002 -0.00006 1.87586 A21 1.93343 -0.00005 0.00008 -0.00026 -0.00018 1.93325 A22 1.89775 0.00001 0.00007 -0.00003 0.00003 1.89778 A23 1.87914 0.00001 -0.00013 0.00011 -0.00002 1.87912 A24 1.89653 0.00002 0.00001 0.00003 0.00004 1.89657 A25 1.94769 0.00002 -0.00003 0.00011 0.00008 1.94777 A26 1.90864 -0.00001 0.00000 0.00005 0.00005 1.90869 A27 2.14691 0.00010 -0.00004 0.00017 0.00013 2.14704 A28 2.10520 -0.00008 0.00001 -0.00012 -0.00011 2.10508 A29 2.03108 -0.00002 0.00004 -0.00005 -0.00001 2.03106 A30 1.92098 0.00002 0.00003 0.00001 0.00005 1.92102 A31 1.92885 -0.00000 -0.00003 0.00003 0.00001 1.92885 A32 1.91968 -0.00001 0.00001 -0.00003 -0.00003 1.91965 A33 1.90157 -0.00001 -0.00002 0.00002 -0.00001 1.90157 A34 1.89873 -0.00000 -0.00000 -0.00000 -0.00000 1.89873 A35 1.89349 0.00000 0.00001 -0.00003 -0.00002 1.89347 A36 1.98577 -0.00001 0.00005 -0.00008 -0.00003 1.98575 A37 2.11479 0.00002 -0.00007 0.00009 0.00003 2.11482 A38 2.18262 -0.00001 0.00002 -0.00002 -0.00000 2.18262 A39 2.08214 0.00006 -0.00001 0.00011 0.00011 2.08225 A40 2.04190 -0.00005 0.00005 -0.00012 -0.00008 2.04183 A41 2.15913 -0.00001 -0.00004 0.00001 -0.00003 2.15909 A42 2.13227 0.00001 -0.00000 0.00003 0.00003 2.13230 A43 2.05624 -0.00001 0.00006 -0.00008 -0.00001 2.05622 A44 2.09465 -0.00000 -0.00006 0.00004 -0.00002 2.09463 A45 2.00291 0.00000 0.00003 -0.00002 0.00001 2.00292 A46 2.07089 0.00003 -0.00003 0.00011 0.00008 2.07098 A47 2.20929 -0.00003 -0.00000 -0.00009 -0.00010 2.20920 A48 2.04731 0.00001 -0.00002 0.00004 0.00002 2.04733 A49 2.11255 -0.00000 -0.00001 0.00001 -0.00000 2.11255 A50 2.12332 -0.00000 0.00003 -0.00004 -0.00002 2.12331 A51 2.06782 -0.00001 -0.00004 0.00001 -0.00003 2.06779 A52 2.12117 0.00000 -0.00003 0.00003 0.00000 2.12117 A53 2.09419 0.00000 0.00007 -0.00004 0.00003 2.09422 A54 1.92934 -0.00001 0.00008 -0.00015 -0.00007 1.92927 A55 2.14066 0.00000 0.00005 0.00002 0.00008 2.14074 A56 2.21317 0.00001 -0.00013 0.00012 -0.00001 2.21317 A57 1.92172 -0.00000 -0.00003 -0.00001 -0.00004 1.92169 A58 2.11200 0.00001 -0.00004 0.00010 0.00006 2.11206 A59 2.24937 -0.00001 0.00007 -0.00008 -0.00002 2.24935 A60 2.06904 -0.00000 -0.00004 0.00002 -0.00002 2.06902 A61 2.08539 -0.00000 -0.00002 0.00002 0.00000 2.08539 A62 2.12876 0.00001 0.00006 -0.00004 0.00002 2.12878 A63 2.12344 -0.00004 0.00005 -0.00014 -0.00010 2.12335 A64 2.08209 0.00003 -0.00002 0.00008 0.00006 2.08215 A65 2.07765 0.00001 -0.00003 0.00006 0.00003 2.07769 A66 2.00479 0.00003 0.00007 -0.00007 0.00000 2.00480 A67 2.12329 -0.00002 -0.00002 -0.00001 -0.00003 2.12326 A68 2.15509 -0.00001 -0.00005 0.00008 0.00003 2.15511 A69 2.10740 -0.00001 0.00001 -0.00003 -0.00002 2.10738 A70 2.10069 0.00001 -0.00001 0.00000 -0.00001 2.10069 A71 2.07501 0.00000 -0.00001 0.00003 0.00002 2.07504 A72 2.10596 -0.00000 0.00002 -0.00004 -0.00001 2.10595 A73 2.07485 0.00002 0.00002 0.00003 0.00005 2.07490 A74 2.10237 -0.00001 -0.00005 0.00001 -0.00004 2.10233 A75 2.08969 -0.00001 0.00001 -0.00003 -0.00002 2.08967 A76 2.10112 -0.00000 -0.00001 -0.00001 -0.00002 2.10111 A77 2.09235 0.00002 -0.00001 0.00004 0.00004 2.09239 A78 2.09095 -0.00002 0.00001 -0.00004 -0.00003 2.09092 A79 2.10041 0.00000 -0.00002 0.00001 -0.00001 2.10040 A80 2.09182 0.00002 0.00001 0.00003 0.00004 2.09186 A81 2.09467 0.00003 -0.00003 0.00008 0.00005 2.09472 A82 2.09292 -0.00002 0.00002 -0.00005 -0.00003 2.09289 A83 2.09559 -0.00002 0.00001 -0.00003 -0.00002 2.09557 A84 3.14042 0.00001 -0.00005 0.00033 0.00028 3.14071 A85 3.14093 -0.00001 0.00003 -0.00027 -0.00024 3.14069 D1 0.00683 0.00000 -0.00004 0.00018 0.00014 0.00697 D2 -3.13829 0.00000 -0.00001 -0.00003 -0.00003 -3.13832 D3 -0.00575 -0.00001 0.00004 -0.00027 -0.00022 -0.00597 D4 3.12282 -0.00000 -0.00008 -0.00006 -0.00014 3.12269 D5 -2.82613 -0.00000 -0.00057 0.00010 -0.00047 -2.82660 D6 -0.74074 0.00000 -0.00052 0.00005 -0.00048 -0.74122 D7 1.37507 0.00000 -0.00053 -0.00005 -0.00058 1.37449 D8 3.03446 0.00001 -0.00005 0.00039 0.00034 3.03480 D9 0.01184 0.00001 -0.00013 0.00041 0.00028 0.01211 D10 -1.03465 0.00001 0.00049 0.00033 0.00082 -1.03383 D11 1.04832 0.00001 0.00060 0.00019 0.00078 1.04910 D12 3.11445 0.00001 0.00057 0.00029 0.00085 3.11531 D13 1.96023 0.00001 0.00060 0.00031 0.00091 1.96115 D14 -2.23999 0.00001 0.00071 0.00017 0.00088 -2.23911 D15 -0.17385 0.00001 0.00068 0.00027 0.00095 -0.17290 D16 -0.01814 -0.00001 0.00014 -0.00048 -0.00034 -0.01848 D17 3.12769 -0.00000 0.00009 -0.00015 -0.00005 3.12764 D18 -3.02524 -0.00001 0.00003 -0.00045 -0.00042 -3.02565 D19 0.12059 -0.00000 -0.00002 -0.00012 -0.00013 0.12046 D20 -0.00583 0.00000 0.00003 -0.00004 -0.00001 -0.00585 D21 3.13944 0.00000 -0.00001 0.00018 0.00017 3.13961 D22 0.00124 -0.00001 0.00001 -0.00018 -0.00017 0.00107 D23 -3.12688 -0.00000 -0.00002 0.00001 -0.00001 -3.12690 D24 -0.00210 -0.00000 0.00009 -0.00022 -0.00013 -0.00224 D25 3.13362 -0.00000 0.00002 -0.00005 -0.00003 3.13359 D26 0.01557 0.00001 -0.00008 0.00031 0.00023 0.01581 D27 -3.13048 -0.00000 -0.00003 -0.00003 -0.00006 -3.13054 D28 -0.00830 -0.00000 -0.00001 -0.00005 -0.00006 -0.00836 D29 3.13928 -0.00001 0.00006 -0.00022 -0.00016 3.13912 D30 -0.90133 -0.00000 -0.00053 -0.00008 -0.00061 -0.90194 D31 1.26491 -0.00001 -0.00049 -0.00011 -0.00059 1.26431 D32 -2.97173 -0.00000 -0.00043 -0.00018 -0.00061 -2.97235 D33 -2.97195 0.00002 -0.00053 0.00018 -0.00035 -2.97231 D34 -0.80572 0.00001 -0.00049 0.00015 -0.00034 -0.80606 D35 1.24083 0.00002 -0.00043 0.00007 -0.00036 1.24047 D36 1.19453 -0.00002 -0.00056 -0.00012 -0.00068 1.19385 D37 -2.92242 -0.00003 -0.00052 -0.00015 -0.00067 -2.92309 D38 -0.87587 -0.00002 -0.00046 -0.00023 -0.00069 -0.87656 D39 1.23634 0.00001 0.00102 -0.00014 0.00088 1.23722 D40 -0.84737 0.00001 0.00088 0.00004 0.00093 -0.84644 D41 -2.95329 -0.00000 0.00089 -0.00010 0.00079 -2.95251 D42 -2.99251 -0.00000 0.00096 -0.00022 0.00074 -2.99177 D43 1.20697 -0.00000 0.00082 -0.00004 0.00078 1.20776 D44 -0.89895 -0.00002 0.00083 -0.00018 0.00064 -0.89831 D45 -0.88418 0.00003 0.00100 0.00011 0.00111 -0.88307 D46 -2.96789 0.00003 0.00086 0.00029 0.00116 -2.96673 D47 1.20937 0.00002 0.00087 0.00015 0.00102 1.21039 D48 -3.05775 0.00000 0.00006 0.00023 0.00030 -3.05745 D49 0.08099 -0.00000 0.00020 -0.00008 0.00011 0.08110 D50 1.16369 0.00001 0.00016 0.00017 0.00033 1.16402 D51 -1.98076 0.00001 0.00030 -0.00014 0.00015 -1.98061 D52 -0.95433 -0.00002 0.00008 -0.00009 -0.00001 -0.95434 D53 2.18440 -0.00003 0.00021 -0.00040 -0.00019 2.18421 D54 1.11741 0.00000 0.00004 0.00013 0.00017 1.11758 D55 -0.98374 0.00000 0.00007 0.00008 0.00014 -0.98360 D56 -3.07400 0.00001 0.00006 0.00012 0.00018 -3.07382 D57 -1.06766 -0.00000 -0.00005 0.00015 0.00010 -1.06757 D58 3.11437 -0.00001 -0.00003 0.00010 0.00008 3.11445 D59 1.02411 0.00000 -0.00003 0.00014 0.00011 1.02422 D60 -3.12319 0.00000 0.00006 0.00015 0.00021 -3.12298 D61 1.05884 -0.00000 0.00009 0.00010 0.00019 1.05903 D62 -1.03142 0.00000 0.00009 0.00014 0.00022 -1.03119 D63 1.92805 0.00001 0.00024 0.00005 0.00030 1.92834 D64 -1.21749 0.00000 0.00028 -0.00018 0.00010 -1.21739 D65 -2.17878 0.00000 0.00027 0.00008 0.00035 -2.17843 D66 0.95887 0.00000 0.00031 -0.00016 0.00015 0.95903 D67 -0.10689 0.00000 0.00011 0.00015 0.00026 -0.10663 D68 3.03076 -0.00000 0.00015 -0.00008 0.00006 3.03083 D69 -0.00105 -0.00000 -0.00011 0.00008 -0.00003 -0.00108 D70 3.13395 -0.00000 -0.00001 -0.00010 -0.00011 3.13384 D71 -3.13989 0.00000 -0.00024 0.00038 0.00014 -3.13975 D72 -0.00490 0.00000 -0.00014 0.00021 0.00007 -0.00484 D73 -3.13611 0.00000 0.00001 0.00005 0.00007 -3.13605 D74 0.01364 -0.00000 0.00004 0.00003 0.00007 0.01371 D75 0.00280 -0.00000 0.00014 -0.00024 -0.00010 0.00270 D76 -3.13063 -0.00000 0.00016 -0.00027 -0.00010 -3.13073 D77 3.13828 -0.00000 0.00014 -0.00021 -0.00007 3.13821 D78 -0.00153 -0.00000 0.00010 -0.00015 -0.00006 -0.00158 D79 0.00314 -0.00000 0.00005 -0.00004 0.00000 0.00315 D80 -3.13666 -0.00000 0.00000 0.00002 0.00002 -3.13664 D81 0.00084 0.00000 -0.00005 0.00012 0.00007 0.00091 D82 -3.14128 0.00000 -0.00003 0.00008 0.00005 -3.14123 D83 3.13410 0.00000 -0.00007 0.00014 0.00007 3.13417 D84 -0.00802 0.00000 -0.00006 0.00010 0.00004 -0.00798 D85 0.00389 0.00001 -0.00004 0.00031 0.00027 0.00417 D86 -3.12336 0.00001 0.00009 0.00008 0.00017 -3.12319 D87 3.13077 0.00000 -0.00001 0.00011 0.00010 3.13087 D88 0.00352 -0.00000 0.00013 -0.00012 0.00000 0.00352 D89 -2.93856 0.00000 0.00055 0.00011 0.00065 -2.93791 D90 0.20491 0.00000 0.00047 0.00025 0.00071 0.20562 D91 0.21826 0.00001 0.00051 0.00032 0.00083 0.21909 D92 -2.92146 0.00001 0.00043 0.00046 0.00089 -2.92056 D93 3.14141 -0.00000 -0.00000 0.00002 0.00002 3.14143 D94 0.00087 -0.00000 0.00006 -0.00010 -0.00004 0.00083 D95 -0.00198 -0.00000 0.00004 -0.00004 0.00000 -0.00198 D96 3.14066 -0.00000 0.00010 -0.00016 -0.00005 3.14061 D97 3.13988 0.00000 0.00001 -0.00006 -0.00006 3.13982 D98 -0.00277 0.00000 -0.00006 0.00006 0.00000 -0.00277 D99 -0.00120 0.00000 -0.00001 -0.00002 -0.00003 -0.00123 D100 3.13934 0.00000 -0.00007 0.00010 0.00003 3.13936 D101 -3.12985 0.00000 -0.00005 0.00011 0.00006 -3.12979 D102 0.02598 0.00000 -0.00000 0.00008 0.00008 0.02606 D103 0.00986 -0.00000 0.00003 -0.00003 0.00000 0.00987 D104 -3.11748 -0.00000 0.00008 -0.00006 0.00002 -3.11746 D105 3.13158 -0.00000 0.00005 -0.00011 -0.00005 3.13152 D106 -0.00884 -0.00000 0.00002 -0.00007 -0.00005 -0.00889 D107 -0.00819 0.00000 -0.00003 0.00003 0.00001 -0.00818 D108 3.13458 0.00000 -0.00006 0.00006 0.00001 3.13459 D109 -0.00479 -0.00000 -0.00002 0.00002 -0.00000 -0.00479 D110 -3.13967 -0.00000 0.00002 -0.00002 -0.00000 -3.13967 D111 3.12277 0.00000 -0.00007 0.00005 -0.00002 3.12275 D112 -0.01211 0.00000 -0.00003 0.00001 -0.00002 -0.01214 D113 0.00147 -0.00000 0.00001 -0.00003 -0.00001 0.00146 D114 -3.13870 0.00000 -0.00002 0.00005 0.00002 -3.13867 D115 -3.14132 -0.00000 0.00005 -0.00006 -0.00001 -3.14133 D116 0.00170 -0.00000 0.00001 0.00002 0.00002 0.00172 D117 -0.00207 -0.00000 0.00001 -0.00002 -0.00000 -0.00208 D118 -3.14047 -0.00000 0.00005 -0.00007 -0.00002 -3.14050 D119 3.13284 0.00000 -0.00003 0.00003 -0.00000 3.13284 D120 -0.00556 -0.00000 0.00001 -0.00003 -0.00002 -0.00558 D121 0.00372 0.00000 -0.00001 0.00002 0.00001 0.00373 D122 -3.14107 0.00000 -0.00005 0.00008 0.00003 -3.14104 D123 -3.13929 -0.00000 0.00003 -0.00006 -0.00002 -3.13931 D124 -0.00089 -0.00000 -0.00001 0.00000 -0.00001 -0.00090 Item Value Threshold Converged? Maximum Force 0.000095 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.007517 0.000006 NO RMS Displacement 0.001243 0.000004 NO Predicted change in Energy=-1.804458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749420 -1.721458 2.594076 2 9 0 -3.548178 -0.954986 1.778647 3 9 0 -6.994789 -0.943764 -1.382253 4 8 0 -0.814828 0.222954 -1.278141 5 7 0 -2.097613 2.014228 0.699055 6 7 0 1.549860 -1.063065 0.252729 7 7 0 -1.832236 2.723265 -0.422229 8 7 0 -3.638655 3.567361 0.633334 9 7 0 8.611942 1.020103 -1.665359 10 6 0 -1.509584 -0.228734 -0.144116 11 6 0 -0.881486 -1.592156 0.276316 12 6 0 -1.346965 0.810759 0.992481 13 6 0 -2.997369 -0.431501 -0.467251 14 6 0 -0.813158 -2.562516 -0.907257 15 6 0 0.483096 -1.424198 0.893134 16 6 0 -3.942453 -0.780969 0.494990 17 6 0 -3.470496 -0.265649 -1.768718 18 6 0 2.649755 -0.992786 1.080771 19 6 0 -5.287126 -0.958535 0.221594 20 6 0 -4.811104 -0.434627 -2.096227 21 6 0 -3.182054 2.523909 1.303304 22 6 0 2.404260 -1.312560 2.387390 23 6 0 -5.698626 -0.777950 -1.089738 24 6 0 3.943158 -0.575919 0.505541 25 6 0 -2.782878 3.642210 -0.414163 26 6 0 5.141173 -0.710758 1.216843 27 6 0 3.975585 -0.029483 -0.782683 28 6 0 6.343361 -0.300209 0.663731 29 6 0 5.173206 0.382469 -1.345808 30 6 0 6.363282 0.250463 -0.622552 31 6 0 7.607124 0.675998 -1.200131 32 1 0 -1.539442 -2.011392 1.043284 33 1 0 -0.289925 1.069533 1.080737 34 1 0 -1.704384 0.422311 1.945254 35 1 0 -0.145934 -2.169751 -1.675005 36 1 0 -1.805565 -2.708569 -1.340467 37 1 0 -0.434453 -3.531732 -0.574195 38 1 0 -0.992550 1.174318 -1.371203 39 1 0 -2.753827 -0.003928 -2.537450 40 1 0 -5.985234 -1.225937 1.004321 41 1 0 -5.167283 -0.303532 -3.110622 42 1 0 -3.590499 2.110195 2.213983 43 1 0 3.087381 -1.318398 3.223565 44 1 0 -2.853503 4.391609 -1.188956 45 1 0 5.143760 -1.151963 2.207683 46 1 0 3.047435 0.067647 -1.333596 47 1 0 7.267998 -0.409004 1.219106 48 1 0 5.191998 0.807512 -2.342977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440918 0.000000 3 F 8.740067 4.676594 0.000000 4 O 4.606699 4.266462 6.289991 0.000000 5 N 5.064785 3.476477 6.088011 2.960321 0.000000 6 N 2.560487 5.322603 8.700484 3.096637 4.793016 7 N 5.959749 4.617126 6.404740 2.831829 1.352936 8 N 7.146420 4.666000 5.972978 4.776273 2.188915 9 N 9.352978 12.791821 15.732354 9.468336 11.012416 10 C 3.850847 2.894879 5.668485 1.404536 2.467305 11 C 2.837003 3.126377 6.367396 2.390691 3.829318 12 C 3.656782 2.929378 6.373039 2.405080 1.448416 13 C 5.007409 2.370967 4.132675 2.418540 2.855069 14 C 3.925348 4.156749 6.407694 2.810054 5.017633 15 C 1.747139 4.153970 7.831154 3.018635 4.303546 16 C 5.225356 1.354072 3.587101 3.732812 3.355324 17 C 6.241878 3.614557 3.609686 2.744444 3.629401 18 C 2.536203 6.237214 9.954201 4.364153 5.632526 19 C 6.530743 2.334173 2.342788 4.862774 4.386147 20 C 7.387442 4.108577 2.353181 4.131815 4.601470 21 C 5.928383 3.530257 5.811533 4.190705 1.341978 22 C 1.717094 5.994160 10.133525 5.114337 5.846782 23 C 7.485853 3.589345 1.339065 4.988867 4.895236 24 C 3.984245 7.608194 11.105753 5.143749 6.575502 25 C 7.091937 5.150565 6.301471 4.038686 2.087862 26 C 4.712301 8.710918 12.413346 6.524623 7.752011 27 C 4.967235 8.001499 11.024722 4.822578 6.576932 28 C 6.085915 9.975686 13.509495 7.435337 8.752594 29 C 6.286420 9.360211 12.240111 5.990541 7.727155 30 C 6.763921 10.269173 13.432847 7.208039 8.743241 31 C 8.195847 11.660789 14.692605 8.434489 9.978963 32 H 2.779911 2.385744 6.064971 3.302481 4.078685 33 H 3.340668 3.898970 7.421245 2.560570 2.075058 34 H 3.322329 2.307441 6.397409 3.349824 2.059573 35 H 4.384937 4.997862 6.963875 2.515941 5.191425 36 H 4.794055 3.980028 5.481271 3.095041 5.152645 37 H 3.836221 4.676619 7.098489 3.838996 5.928316 38 H 5.209934 4.581128 6.365003 0.972285 2.492505 39 H 6.446333 4.490456 4.494834 2.323156 3.870211 40 H 6.937465 2.571427 2.606637 5.834553 5.070055 41 H 8.340352 5.191421 2.595560 4.751741 5.413735 42 H 5.801804 3.096231 5.817969 4.843651 2.129067 43 H 2.454542 6.800772 11.090719 6.153727 6.660609 44 H 8.041267 6.154294 6.756761 4.641318 3.128562 45 H 4.447904 8.704750 12.659990 7.038902 8.046006 46 H 4.889619 7.364370 10.093145 3.865782 5.864500 47 H 6.790062 10.844393 14.507933 8.483377 9.687991 48 H 7.106805 9.822671 12.349402 6.128421 7.990529 6 7 8 9 10 6 N 0.000000 7 N 5.121566 0.000000 8 N 6.964653 2.256072 0.000000 9 N 7.608656 10.654904 12.722014 0.000000 10 C 3.195903 2.982574 4.421279 10.311114 0.000000 11 C 2.488360 4.473785 5.860892 10.035894 1.558907 12 C 3.528463 2.427874 3.602733 10.309596 1.548820 13 C 4.646993 3.363348 4.196836 11.760898 1.535915 14 C 3.029484 5.404928 6.923311 10.111498 2.552241 15 C 1.295578 4.928732 6.478580 8.865587 2.544759 16 C 5.504886 4.192131 4.361125 12.865605 2.575319 17 C 5.470475 3.664770 4.526599 12.151097 2.546737 18 C 1.378536 6.013010 7.780697 6.865903 4.402753 19 C 6.837856 5.089836 4.834328 14.165440 3.864735 20 C 6.809875 4.652764 4.984080 13.508518 3.840985 21 C 6.030017 2.199822 1.321414 12.254499 3.531179 22 C 2.312796 6.490743 7.962861 7.771834 4.785538 23 C 7.377267 5.258617 5.108247 14.434566 4.329424 24 C 2.455423 6.715694 8.641006 5.390513 5.502272 25 C 6.430939 1.322212 1.354698 11.759374 4.083921 26 C 3.735125 7.944023 9.784076 4.832102 6.805669 27 C 2.832756 6.437261 8.539265 4.834931 5.525808 28 C 4.871193 8.784138 10.705123 3.509180 7.894712 29 C 4.215865 7.443692 9.576504 3.511922 6.817428 30 C 5.065620 8.562791 10.612154 2.595431 7.901934 31 C 6.467270 9.690095 11.755387 1.159528 9.222151 32 H 3.326874 4.964921 5.974717 10.935141 2.142121 33 H 2.935709 2.715227 4.201583 9.315940 2.161788 34 H 3.957409 3.303893 3.918402 10.946253 2.197105 35 H 2.795823 5.324910 7.102252 9.320711 2.823245 36 H 4.062614 5.508965 6.829598 11.069463 2.769196 37 H 3.273471 6.411075 7.881761 10.185632 3.500096 38 H 3.755914 2.001215 4.092273 9.610233 1.934327 39 H 5.237231 3.572265 4.857046 11.445081 2.706792 40 H 7.574237 5.905814 5.349745 15.008312 4.727025 41 H 7.550433 5.245141 5.598011 13.917897 4.710045 42 H 6.351330 3.227531 2.150373 12.850571 3.919365 43 H 3.354852 7.336858 8.707439 7.738924 5.801787 44 H 7.156922 2.101007 2.148625 11.960370 4.923960 45 H 4.092171 8.402283 10.093632 5.634413 7.116903 46 H 2.457166 5.629750 7.798757 5.655173 4.719018 47 H 5.835990 9.763163 11.623669 3.488362 8.884640 48 H 4.847877 7.529890 9.718828 3.492904 7.128815 11 12 13 14 15 11 C 0.000000 12 C 2.550209 0.000000 13 C 2.525267 2.529400 0.000000 14 C 1.532028 3.908060 3.083117 0.000000 15 C 1.506904 2.890334 3.866489 2.493481 0.000000 16 C 3.174171 3.085070 1.393276 3.864284 4.489738 17 C 3.555947 3.645855 1.394694 3.616512 4.904955 18 C 3.670975 4.385697 5.882298 4.290463 2.217146 19 C 4.451307 4.387430 2.448522 4.885023 5.827802 20 C 4.733997 4.805348 2.437869 4.682428 6.159877 21 C 4.825900 2.529634 3.450134 6.030752 5.402696 22 C 3.915473 4.530556 6.172750 4.771673 2.436418 23 C 5.072857 5.079034 2.793619 5.204400 6.524041 24 C 4.935835 5.490482 7.009857 5.344634 3.583551 25 C 5.611652 3.472407 4.079699 6.528519 6.167991 26 C 6.159048 6.667929 8.315649 6.587478 4.723501 27 C 5.211004 5.673337 6.991652 5.418840 4.117168 28 C 7.349668 7.777110 9.409867 7.668233 5.971489 29 C 6.571889 6.940004 8.257888 6.685942 5.502185 30 C 7.529268 7.897479 9.386745 7.713314 6.299078 31 C 8.909596 9.219621 10.687326 9.026344 7.716499 32 H 1.094032 2.829164 2.627418 2.153099 2.111398 33 H 2.842820 1.091827 3.461159 4.173448 2.617528 34 H 2.742370 1.089227 2.867226 4.223777 3.049856 35 H 2.163863 4.176290 3.551178 1.090362 2.747156 36 H 2.171241 4.247191 2.714396 1.092645 3.446237 37 H 2.164523 4.705781 4.023855 1.092578 2.727022 38 H 3.221805 2.417600 2.723065 3.769795 3.749272 39 H 3.734354 3.886308 2.127875 3.601402 4.925824 40 H 5.168399 5.065749 3.424031 5.673706 6.472323 41 H 5.612483 5.715937 3.422326 5.377382 7.015180 42 H 4.980031 2.866016 3.741796 6.268172 5.552545 43 H 4.951073 5.401339 7.171673 5.815988 3.496341 44 H 6.468487 4.455425 4.878929 7.252739 7.020799 45 H 6.342518 6.889013 8.599554 6.868579 4.850148 46 H 4.558857 5.027285 6.126937 4.690810 3.709415 47 H 8.288714 8.703836 10.402983 8.629259 6.868171 48 H 7.036072 7.340526 8.492304 7.034222 6.134061 16 17 18 19 20 16 C 0.000000 17 C 2.369108 0.000000 18 C 6.621572 6.790125 0.000000 19 C 1.383626 2.782369 7.983323 0.000000 20 C 2.754798 1.390340 8.128301 2.423505 0.000000 21 C 3.486230 4.159586 6.813712 4.210564 4.792031 22 C 6.644135 7.272002 1.367397 7.998339 8.540203 23 C 2.365484 2.384959 8.628600 1.386194 1.385131 24 C 7.888284 7.760850 1.475656 9.242574 9.133798 25 C 4.662155 4.192732 7.295994 5.276580 4.854239 26 C 9.112533 9.125379 2.511019 10.478613 10.492878 27 C 8.055588 7.514796 2.481580 9.363201 8.893562 28 C 10.298425 10.110875 3.781046 11.657491 11.491628 29 C 9.372159 8.678278 3.761305 10.661782 10.045756 30 C 10.417338 9.913792 4.270511 11.743350 11.291943 31 C 11.763882 11.132100 5.706388 13.074964 12.499954 32 H 2.754819 3.831964 4.311419 3.978545 4.800676 33 H 4.136232 4.474163 3.590945 5.461062 5.726836 34 H 2.925765 4.169656 4.659223 4.208774 5.169103 35 H 4.588153 3.832375 4.098222 5.612129 4.995187 36 H 3.413332 2.987182 5.353147 4.198086 3.843859 37 H 4.584312 4.616464 4.324060 5.550050 5.573483 38 H 4.000969 2.893396 4.896418 5.052668 4.206628 39 H 3.348479 1.083079 6.577846 3.865385 2.147689 40 H 2.151829 3.864687 8.638474 1.082367 3.408541 41 H 3.837785 2.163615 8.896569 3.398096 1.083073 42 H 3.381958 4.639067 7.060696 4.033021 5.152078 43 H 7.559928 8.308846 2.211132 8.903578 9.563854 44 H 5.547707 4.733589 8.026782 6.044520 5.286578 45 H 9.253660 9.529047 2.741410 10.620045 10.869109 46 H 7.274778 6.540936 2.666803 8.540291 7.911417 47 H 11.239969 11.147327 4.657049 12.606671 12.525845 48 H 9.696160 8.747585 4.628836 10.931971 10.082948 21 22 23 24 25 21 C 0.000000 22 C 6.862991 0.000000 23 C 4.791875 8.833628 0.000000 24 C 7.811146 2.540119 9.774955 0.000000 25 C 2.087973 7.700964 5.338146 7.992373 0.000000 26 C 8.930098 3.036945 11.082692 1.399775 9.186898 27 C 7.880543 3.763604 9.707979 1.399702 7.700257 28 C 9.955814 4.417281 12.178355 2.421159 9.999638 29 C 9.022967 4.947419 10.936585 2.420540 8.648303 30 C 9.999546 5.213123 12.114683 2.795085 9.757029 31 C 11.228906 6.625290 13.385408 4.230988 10.833665 32 H 4.830605 4.224662 4.834251 5.692860 5.969381 33 H 3.244866 3.826270 6.113771 4.577921 3.881779 34 H 2.648079 4.481765 5.158078 5.913034 4.134942 35 H 6.333940 4.872506 5.754306 4.900588 6.505543 36 H 6.021884 5.793823 4.352710 6.403418 6.491963 37 H 6.909783 4.664118 5.963273 5.391302 7.550242 38 H 3.710568 5.643572 5.102718 5.562977 3.195574 39 H 4.617871 7.250684 3.371472 7.378115 4.219421 40 H 4.691328 8.503175 2.160536 9.962142 5.997169 41 H 5.605204 9.411405 2.142749 9.805661 5.340895 42 H 1.080427 6.905248 4.868280 8.178629 3.147455 43 H 7.599772 1.079758 9.802581 2.944705 8.502978 44 H 3.131711 8.542357 5.901603 8.587331 1.080228 45 H 9.145989 2.750081 11.338881 2.161148 9.627553 46 H 7.196735 4.020495 8.790227 2.144510 6.900392 47 H 10.854154 5.083035 13.175744 3.404643 10.959015 48 H 9.293338 5.885793 11.076552 3.404047 8.680696 26 27 28 29 30 26 C 0.000000 27 C 2.412641 0.000000 28 C 1.385547 2.787789 0.000000 29 C 2.786279 1.386041 2.423542 0.000000 30 C 2.408500 2.409380 1.399343 1.398858 0.000000 31 C 3.720991 3.722908 2.454396 2.455878 1.435904 32 H 6.808258 6.138212 8.075320 7.516513 8.387136 33 H 5.717061 4.782756 6.786057 6.017141 6.916447 34 H 6.976824 6.317262 8.181108 7.624560 8.468199 35 H 6.200399 4.729049 7.146735 5.908930 7.023887 36 H 7.667349 6.396117 8.730521 7.632679 8.717875 37 H 6.500255 5.635392 7.610122 6.882019 7.779238 38 H 6.919107 5.145664 7.754403 6.216447 7.451325 39 H 8.770709 6.954484 9.648531 8.025408 9.319508 40 H 11.140354 10.190329 12.367992 11.516113 12.542421 41 H 11.187362 9.438562 12.113657 10.512416 11.808952 42 H 9.230068 8.414503 10.338999 9.615596 10.515812 43 H 2.935000 4.301190 4.265076 5.303092 5.290130 44 H 9.784521 8.145401 10.489419 8.973621 10.120229 45 H 1.084635 3.401013 2.132678 3.870742 3.385893 46 H 3.390338 1.083698 3.871403 2.148992 3.396152 47 H 2.148126 3.871844 1.084081 3.404903 2.155252 48 H 3.870407 2.148194 3.404846 1.084141 2.154547 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.229254 3.324875 0.000000 34 H 9.831682 2.600705 1.779600 0.000000 35 H 8.272466 3.058764 4.255327 4.717396 0.000000 36 H 10.003684 2.497828 4.736396 4.539671 1.776686 37 H 9.097458 2.479652 4.891965 4.857448 1.774828 38 H 8.615798 4.034550 2.552777 3.474350 3.462925 39 H 10.469003 4.280923 4.507150 4.623596 3.497957 40 H 13.900689 4.514812 6.140974 4.682708 6.493612 41 H 12.953569 5.773471 6.575821 6.170932 5.545964 42 H 11.794061 4.750248 3.641567 2.545309 6.731062 43 H 6.631349 5.161526 4.658340 5.255964 5.930861 44 H 11.100928 6.907104 4.770705 5.186432 7.114677 45 H 4.585063 6.838102 5.977457 7.031663 6.640182 46 H 4.602029 5.568788 4.239192 5.784152 3.914092 47 H 2.673003 8.953745 7.702430 9.040022 8.151227 48 H 2.675112 8.045202 6.468536 8.130030 6.148480 36 37 38 39 40 36 H 0.000000 37 H 1.773335 0.000000 38 H 3.967210 4.805580 0.000000 39 H 3.105970 4.656099 2.418779 0.000000 40 H 5.016559 6.214465 6.027540 4.947670 0.000000 41 H 4.496533 6.265335 4.757943 2.498612 4.295653 42 H 6.248247 7.040305 4.525347 5.267414 4.281100 43 H 6.834024 5.632508 6.631091 8.308841 9.340553 44 H 7.178696 8.307170 3.721199 4.598818 6.795222 45 H 7.956476 6.672226 7.474912 9.284727 11.194108 46 H 5.590978 5.065151 4.188987 5.925287 9.419571 47 H 9.704069 8.502653 8.800753 10.710405 13.280123 48 H 7.895172 7.322197 6.271166 7.989517 11.843556 41 42 43 44 45 41 H 0.000000 42 H 6.055060 0.000000 43 H 10.454251 7.574205 0.000000 44 H 5.575907 4.162693 9.347119 0.000000 45 H 11.632791 9.323572 2.299655 10.306531 0.000000 46 H 8.412918 7.798685 4.763448 7.317010 4.292166 47 H 13.167912 11.191206 4.724660 11.458160 2.457979 48 H 10.446933 9.979735 6.319439 8.882995 4.954834 46 47 48 46 H 0.000000 47 H 4.955465 0.000000 48 H 2.483023 4.298619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833151 0.0629487 0.0598737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.1209505317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0787639883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000037 0.000040 -0.000121 Rot= 1.000000 -0.000005 0.000009 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540946 A.U. after 7 cycles NFock= 7 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 0.000006185 0.000005569 0.000016310 2 9 0.000002136 -0.000000824 -0.000002560 3 9 0.000010028 -0.000000494 0.000000395 4 8 0.000015958 -0.000023132 0.000002368 5 7 -0.000013396 -0.000019502 -0.000041210 6 7 -0.000005292 0.000011497 -0.000021150 7 7 0.000022394 0.000007188 0.000021323 8 7 -0.000034074 0.000011523 0.000008167 9 7 0.000021490 0.000000056 -0.000002566 10 6 0.000003439 0.000017010 -0.000011352 11 6 -0.000006252 -0.000020911 0.000009660 12 6 0.000010821 0.000003117 0.000017435 13 6 0.000002259 -0.000012617 0.000011372 14 6 0.000000129 0.000000956 -0.000004981 15 6 -0.000004291 -0.000004722 -0.000009350 16 6 -0.000009742 -0.000002659 -0.000008404 17 6 -0.000014391 -0.000003663 -0.000017060 18 6 0.000002274 -0.000016450 0.000005139 19 6 0.000015667 -0.000003012 0.000013367 20 6 0.000017582 0.000009395 -0.000004766 21 6 0.000012773 0.000036660 0.000015155 22 6 -0.000006250 -0.000000514 -0.000000358 23 6 -0.000022272 0.000001621 -0.000000578 24 6 -0.000002697 0.000005687 0.000011408 25 6 0.000000462 -0.000020634 0.000014928 26 6 0.000011429 -0.000014150 0.000021073 27 6 0.000007270 0.000014727 -0.000025005 28 6 0.000016752 -0.000004560 0.000018000 29 6 -0.000017166 0.000006464 -0.000022687 30 6 0.000006941 -0.000004123 0.000002725 31 6 -0.000043906 0.000002541 0.000005425 32 1 -0.000005663 0.000014630 -0.000006460 33 1 -0.000001049 -0.000001166 0.000008999 34 1 0.000000935 0.000001901 -0.000003530 35 1 0.000001696 -0.000001764 -0.000008394 36 1 0.000005719 0.000002078 0.000001821 37 1 -0.000002125 0.000004760 -0.000000387 38 1 -0.000014139 0.000000916 -0.000000024 39 1 -0.000002059 0.000003504 -0.000000418 40 1 -0.000003772 -0.000001109 0.000002472 41 1 -0.000000759 0.000001427 -0.000005091 42 1 0.000006173 -0.000004273 -0.000007194 43 1 0.000002648 -0.000000483 -0.000000215 44 1 0.000001744 -0.000005199 0.000004521 45 1 0.000000949 0.000001355 -0.000009443 46 1 0.000009778 0.000003086 -0.000000590 47 1 -0.000002655 -0.000003207 0.000003372 48 1 -0.000003679 0.000001499 -0.000001660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043906 RMS 0.000011829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029311 RMS 0.000007936 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= -1.83D-07 DEPred=-1.80D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.51D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00324 0.00384 0.00500 0.00665 0.00747 Eigenvalues --- 0.01005 0.01093 0.01256 0.01495 0.01611 Eigenvalues --- 0.01653 0.01682 0.01767 0.01803 0.01827 Eigenvalues --- 0.02020 0.02092 0.02104 0.02154 0.02160 Eigenvalues --- 0.02183 0.02189 0.02191 0.02205 0.02210 Eigenvalues --- 0.02215 0.02219 0.02244 0.02251 0.02277 Eigenvalues --- 0.02281 0.02291 0.02394 0.02457 0.02500 Eigenvalues --- 0.02555 0.02763 0.02877 0.03860 0.04864 Eigenvalues --- 0.05025 0.05440 0.05630 0.05689 0.05867 Eigenvalues --- 0.06251 0.07199 0.07891 0.09264 0.12708 Eigenvalues --- 0.14858 0.15781 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16014 0.16050 0.16095 0.16249 0.16909 Eigenvalues --- 0.17302 0.18662 0.20510 0.21935 0.22324 Eigenvalues --- 0.22580 0.23214 0.23293 0.23564 0.24120 Eigenvalues --- 0.24224 0.24544 0.24878 0.24962 0.24985 Eigenvalues --- 0.24999 0.25018 0.25150 0.25260 0.26666 Eigenvalues --- 0.27283 0.28550 0.29008 0.29092 0.29938 Eigenvalues --- 0.31262 0.32441 0.32858 0.33916 0.34507 Eigenvalues --- 0.34540 0.34606 0.34682 0.34839 0.35172 Eigenvalues --- 0.35428 0.35456 0.35490 0.35501 0.35571 Eigenvalues --- 0.35636 0.35724 0.35952 0.36027 0.36076 Eigenvalues --- 0.36429 0.39878 0.40232 0.41966 0.42514 Eigenvalues --- 0.43118 0.43863 0.45256 0.45868 0.46237 Eigenvalues --- 0.46778 0.47141 0.47527 0.47710 0.47724 Eigenvalues --- 0.48105 0.48228 0.49349 0.49743 0.52215 Eigenvalues --- 0.53237 0.53374 0.54969 0.56329 0.60351 Eigenvalues --- 0.61869 0.65388 1.28298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.36742409D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26402 0.05292 -0.01628 -0.13177 -0.09411 RFO-DIIS coefs: -0.02168 -0.01470 -0.03840 Iteration 1 RMS(Cart)= 0.00079879 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30161 0.00001 -0.00017 0.00013 -0.00003 3.30158 R2 3.24484 -0.00001 -0.00000 0.00001 0.00001 3.24485 R3 2.55882 -0.00000 -0.00007 0.00004 -0.00002 2.55880 R4 2.53047 -0.00001 0.00009 -0.00010 -0.00000 2.53046 R5 2.65419 -0.00001 0.00011 -0.00010 0.00001 2.65420 R6 1.83735 0.00000 0.00002 -0.00000 0.00002 1.83737 R7 2.55668 -0.00003 0.00003 -0.00005 -0.00002 2.55666 R8 2.73711 0.00001 0.00008 -0.00007 0.00001 2.73712 R9 2.53597 0.00002 -0.00008 0.00008 0.00000 2.53597 R10 2.44829 0.00001 0.00005 -0.00002 0.00003 2.44832 R11 2.60506 0.00001 -0.00005 0.00005 -0.00000 2.60505 R12 2.49862 0.00000 0.00000 0.00001 0.00001 2.49863 R13 2.49711 -0.00000 0.00007 -0.00007 0.00000 2.49711 R14 2.56001 0.00001 -0.00004 0.00003 -0.00001 2.56000 R15 2.19119 0.00002 -0.00001 0.00001 0.00000 2.19119 R16 2.94591 -0.00001 -0.00010 0.00006 -0.00004 2.94587 R17 2.92685 0.00003 -0.00002 0.00007 0.00004 2.92689 R18 2.90246 0.00001 -0.00004 0.00010 0.00005 2.90251 R19 2.89511 0.00000 -0.00000 0.00005 0.00004 2.89516 R20 2.84764 -0.00000 0.00003 -0.00001 0.00002 2.84766 R21 2.06742 -0.00001 0.00002 -0.00004 -0.00002 2.06740 R22 2.06325 -0.00000 -0.00000 0.00001 0.00000 2.06326 R23 2.05834 -0.00000 0.00001 -0.00002 -0.00001 2.05833 R24 2.63291 -0.00000 0.00003 0.00001 0.00003 2.63294 R25 2.63559 0.00002 -0.00006 0.00008 0.00001 2.63560 R26 2.06049 0.00001 -0.00001 0.00002 0.00001 2.06049 R27 2.06480 -0.00001 0.00002 -0.00003 -0.00002 2.06478 R28 2.06467 -0.00000 0.00001 -0.00002 -0.00001 2.06466 R29 2.61467 -0.00001 0.00001 -0.00004 -0.00003 2.61465 R30 2.62736 -0.00001 0.00005 -0.00005 0.00000 2.62737 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58401 0.00000 0.00002 -0.00001 0.00000 2.58401 R33 2.78859 0.00001 -0.00001 0.00004 0.00002 2.78861 R34 2.61953 0.00001 -0.00002 0.00005 0.00003 2.61956 R35 2.04538 0.00000 -0.00001 0.00002 0.00001 2.04539 R36 2.61752 0.00001 -0.00005 0.00005 -0.00000 2.61752 R37 2.04671 0.00000 -0.00002 0.00003 0.00001 2.04672 R38 2.04171 -0.00001 0.00001 -0.00002 -0.00001 2.04170 R39 2.04045 0.00000 -0.00001 0.00001 0.00001 2.04045 R40 2.64519 0.00002 -0.00001 0.00004 0.00002 2.64522 R41 2.64505 0.00003 -0.00006 0.00012 0.00006 2.64511 R42 2.04133 -0.00001 0.00001 -0.00002 -0.00001 2.04133 R43 2.61830 -0.00000 0.00000 -0.00003 -0.00003 2.61828 R44 2.04966 -0.00001 0.00002 -0.00002 -0.00001 2.04966 R45 2.61924 -0.00002 0.00004 -0.00007 -0.00003 2.61921 R46 2.04789 -0.00001 0.00002 -0.00003 -0.00002 2.04788 R47 2.64437 0.00002 -0.00002 0.00007 0.00005 2.64442 R48 2.04862 -0.00000 -0.00000 0.00001 0.00001 2.04862 R49 2.64346 0.00001 -0.00003 0.00005 0.00002 2.64348 R50 2.04873 0.00000 -0.00001 0.00002 0.00001 2.04874 R51 2.71346 -0.00002 0.00004 -0.00007 -0.00003 2.71343 A1 1.56000 -0.00000 0.00004 -0.00002 0.00002 1.56002 A2 1.87710 -0.00001 -0.00007 -0.00009 -0.00016 1.87694 A3 2.09634 0.00001 0.00009 -0.00001 0.00008 2.09642 A4 1.90989 -0.00000 -0.00001 0.00003 0.00003 1.90992 A5 2.26940 -0.00000 -0.00006 0.00003 -0.00003 2.26937 A6 1.95439 -0.00001 -0.00003 0.00001 -0.00002 1.95437 A7 1.79072 -0.00001 0.00005 -0.00009 -0.00004 1.79067 A8 1.78993 -0.00003 0.00005 -0.00009 -0.00004 1.78989 A9 1.87519 -0.00000 0.00001 -0.00008 -0.00007 1.87512 A10 1.90153 0.00001 -0.00003 0.00004 0.00000 1.90153 A11 1.93023 -0.00000 0.00004 0.00000 0.00004 1.93027 A12 1.92492 -0.00001 0.00004 -0.00010 -0.00006 1.92486 A13 1.90876 -0.00000 -0.00002 0.00001 -0.00001 1.90875 A14 1.92272 0.00001 -0.00003 0.00012 0.00009 1.92280 A15 1.94290 0.00001 0.00002 0.00002 0.00004 1.94294 A16 1.95818 -0.00001 0.00012 -0.00014 -0.00002 1.95816 A17 1.85658 -0.00001 0.00007 -0.00013 -0.00005 1.85653 A18 1.92457 -0.00000 0.00001 -0.00003 -0.00002 1.92454 A19 1.90255 0.00000 -0.00013 0.00017 0.00005 1.90260 A20 1.87586 0.00001 -0.00011 0.00012 0.00001 1.87587 A21 1.93325 0.00003 0.00003 0.00003 0.00005 1.93330 A22 1.89778 -0.00001 0.00007 -0.00001 0.00006 1.89784 A23 1.87912 -0.00001 -0.00010 0.00000 -0.00010 1.87902 A24 1.89657 -0.00000 -0.00001 0.00003 0.00002 1.89658 A25 1.94777 -0.00001 -0.00001 -0.00002 -0.00003 1.94774 A26 1.90869 0.00000 0.00003 -0.00004 -0.00000 1.90869 A27 2.14704 -0.00001 -0.00008 0.00006 -0.00002 2.14702 A28 2.10508 0.00001 0.00004 -0.00002 0.00002 2.10510 A29 2.03106 -0.00000 0.00004 -0.00004 0.00000 2.03106 A30 1.92102 0.00001 -0.00000 0.00005 0.00004 1.92106 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91965 -0.00001 0.00001 -0.00004 -0.00003 1.91962 A33 1.90157 -0.00000 -0.00001 0.00001 -0.00000 1.90156 A34 1.89873 -0.00000 0.00000 0.00000 0.00001 1.89873 A35 1.89347 0.00000 0.00000 -0.00001 -0.00001 1.89346 A36 1.98575 0.00000 0.00001 -0.00001 0.00000 1.98575 A37 2.11482 0.00000 -0.00004 0.00006 0.00002 2.11483 A38 2.18262 -0.00001 0.00002 -0.00005 -0.00002 2.18259 A39 2.08225 -0.00001 -0.00001 0.00002 0.00002 2.08226 A40 2.04183 0.00000 0.00006 -0.00006 -0.00000 2.04183 A41 2.15909 0.00001 -0.00005 0.00004 -0.00001 2.15908 A42 2.13230 -0.00000 -0.00000 0.00001 0.00001 2.13231 A43 2.05622 0.00000 0.00005 -0.00004 0.00000 2.05623 A44 2.09463 -0.00000 -0.00005 0.00003 -0.00001 2.09462 A45 2.00292 0.00000 0.00003 -0.00000 0.00003 2.00295 A46 2.07098 0.00001 0.00001 0.00005 0.00006 2.07104 A47 2.20920 -0.00001 -0.00004 -0.00006 -0.00009 2.20910 A48 2.04733 -0.00000 -0.00000 0.00001 0.00001 2.04734 A49 2.11255 0.00000 -0.00001 0.00002 0.00001 2.11256 A50 2.12331 0.00000 0.00001 -0.00003 -0.00002 2.12329 A51 2.06779 -0.00000 -0.00004 0.00002 -0.00002 2.06777 A52 2.12117 -0.00000 -0.00002 0.00002 -0.00000 2.12117 A53 2.09422 0.00000 0.00006 -0.00004 0.00002 2.09424 A54 1.92927 0.00002 -0.00002 0.00003 0.00001 1.92928 A55 2.14074 -0.00001 0.00011 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0.00003 0.00000 0.00003 0.00176 D117 -0.00208 -0.00000 0.00000 -0.00003 -0.00003 -0.00210 D118 -3.14050 -0.00000 0.00002 -0.00005 -0.00003 -3.14052 D119 3.13284 -0.00000 -0.00002 -0.00002 -0.00005 3.13279 D120 -0.00558 -0.00000 -0.00000 -0.00005 -0.00005 -0.00563 D121 0.00373 0.00000 0.00000 0.00004 0.00004 0.00377 D122 -3.14104 0.00000 -0.00002 0.00006 0.00004 -3.14100 D123 -3.13931 0.00000 0.00001 -0.00001 0.00000 -3.13931 D124 -0.00090 0.00000 -0.00001 0.00001 0.00001 -0.00089 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004346 0.000006 NO RMS Displacement 0.000799 0.000004 NO Predicted change in Energy=-6.821863D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749514 -1.720921 2.594239 2 9 0 -3.548443 -0.954490 1.778597 3 9 0 -6.994731 -0.944144 -1.382623 4 8 0 -0.814700 0.222665 -1.278187 5 7 0 -2.097741 2.014285 0.698856 6 7 0 1.549789 -1.062891 0.252733 7 7 0 -1.832870 2.723060 -0.422699 8 7 0 -3.638398 3.567844 0.633915 9 7 0 8.612508 1.019662 -1.664535 10 6 0 -1.509620 -0.228787 -0.144162 11 6 0 -0.881536 -1.592110 0.276543 12 6 0 -1.347010 0.810867 0.992318 13 6 0 -2.997394 -0.431659 -0.467411 14 6 0 -0.813224 -2.562786 -0.906801 15 6 0 0.483081 -1.424008 0.893272 16 6 0 -3.942576 -0.780854 0.494858 17 6 0 -3.470409 -0.266153 -1.768971 18 6 0 2.649762 -0.992632 1.080672 19 6 0 -5.287211 -0.958473 0.221381 20 6 0 -4.810988 -0.435206 -2.096566 21 6 0 -3.181494 2.524519 1.303877 22 6 0 2.404378 -1.312196 2.387365 23 6 0 -5.698595 -0.778240 -1.090053 24 6 0 3.943175 -0.575820 0.505392 25 6 0 -2.783353 3.642170 -0.414210 26 6 0 5.141321 -0.711952 1.216251 27 6 0 3.975474 -0.028151 -0.782345 28 6 0 6.343532 -0.301408 0.663217 29 6 0 5.173114 0.383791 -1.345397 30 6 0 6.363311 0.250535 -0.622550 31 6 0 7.607162 0.676102 -1.200039 32 1 0 -1.539481 -2.011100 1.043643 33 1 0 -0.289972 1.069651 1.080578 34 1 0 -1.704450 0.422521 1.945116 35 1 0 -0.145919 -2.170310 -1.674633 36 1 0 -1.805613 -2.708870 -1.340018 37 1 0 -0.434643 -3.531939 -0.573437 38 1 0 -0.993137 1.173849 -1.371807 39 1 0 -2.753678 -0.004620 -2.537708 40 1 0 -5.985415 -1.225638 1.004111 41 1 0 -5.167065 -0.304403 -3.111041 42 1 0 -3.589367 2.111187 2.214978 43 1 0 3.087585 -1.317825 3.223476 44 1 0 -2.854356 4.391344 -1.189181 45 1 0 5.143951 -1.154204 2.206621 46 1 0 3.047240 0.069941 -1.332929 47 1 0 7.268274 -0.411197 1.218228 48 1 0 5.191817 0.809812 -2.342159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441297 0.000000 3 F 8.740260 4.676571 0.000000 4 O 4.606514 4.266493 6.290082 0.000000 5 N 5.064692 3.476205 6.088134 2.960540 0.000000 6 N 2.560487 5.322780 8.700421 3.096317 4.792966 7 N 5.959831 4.616629 6.404268 2.832049 1.352924 8 N 7.146165 4.665821 5.974064 4.776989 2.188923 9 N 9.352788 12.792231 15.732830 9.468724 11.012917 10 C 3.850843 2.894899 5.668506 1.404541 2.467375 11 C 2.837011 3.126518 6.367405 2.390619 3.829307 12 C 3.656708 2.929339 6.373160 2.405105 1.448424 13 C 5.007516 2.370983 4.132670 2.418605 2.855206 14 C 3.925323 4.156850 6.407608 2.810100 5.017738 15 C 1.747121 4.154207 7.831197 3.018444 4.303522 16 C 5.225594 1.354059 3.587095 3.732874 3.355270 17 C 6.241931 3.614573 3.609679 2.744559 3.629709 18 C 2.536185 6.237492 9.954216 4.363904 5.632595 19 C 6.530990 2.334149 2.342788 4.862833 4.386114 20 C 7.387550 4.108596 2.353182 4.131931 4.601751 21 C 5.928037 3.530370 5.812889 4.191336 1.341980 22 C 1.717099 5.994550 10.133683 5.114150 5.846847 23 C 7.486038 3.589341 1.339064 4.988951 4.895359 24 C 3.984220 7.608467 11.105767 5.143550 6.575617 25 C 7.091873 5.150053 6.301413 4.039192 2.087819 26 C 4.712201 8.711318 12.413373 6.524563 7.752682 27 C 4.967254 8.001616 11.024735 4.822296 6.576431 28 C 6.085795 9.976059 13.509546 7.435320 8.753216 29 C 6.286397 9.360336 12.240150 5.990359 7.726760 30 C 6.763807 10.269394 13.432880 7.207946 8.743359 31 C 8.195707 11.660988 14.692646 8.434422 9.979062 32 H 2.779937 2.385898 6.065057 3.302409 4.078512 33 H 3.340508 3.898975 7.421356 2.560566 2.075109 34 H 3.322295 2.307422 6.397554 3.349817 2.059503 35 H 4.384863 4.998018 6.963834 2.516101 5.191715 36 H 4.794068 3.980083 5.481151 3.095097 5.152722 37 H 3.836168 4.676651 7.098326 3.839032 5.928342 38 H 5.210187 4.580879 6.364365 0.972294 2.492816 39 H 6.446311 4.490478 4.494826 2.323293 3.870605 40 H 6.937800 2.571416 2.606618 5.834617 5.069940 41 H 8.340422 5.191445 2.595586 4.751866 5.414091 42 H 5.801274 3.096850 5.820162 4.844326 2.129076 43 H 2.454588 6.801217 11.090937 6.153527 6.660651 44 H 8.041265 6.153649 6.756298 4.641768 3.128507 45 H 4.447751 8.705217 12.659953 7.038833 8.047035 46 H 4.889722 7.364379 10.093167 3.865346 5.863399 47 H 6.789921 10.844840 14.507991 8.483416 9.688909 48 H 7.106806 9.822705 12.349455 6.128216 7.989755 6 7 8 9 10 6 N 0.000000 7 N 5.121720 0.000000 8 N 6.964646 2.256108 0.000000 9 N 7.608873 10.655968 12.722453 0.000000 10 C 3.195817 2.982528 4.421708 10.311530 0.000000 11 C 2.488369 4.473775 5.861154 10.036235 1.558888 12 C 3.528371 2.427924 3.602753 10.309921 1.548842 13 C 4.646928 3.363089 4.197598 11.761346 1.535942 14 C 3.029527 5.405016 6.923874 10.111999 2.552280 15 C 1.295593 4.928852 6.478614 8.865748 2.544736 16 C 5.504930 4.191681 4.361541 12.866040 2.575344 17 C 5.470327 3.664611 4.527871 12.151589 2.546781 18 C 1.378535 6.013358 7.780648 6.865845 4.402742 19 C 6.837870 5.089302 4.834906 14.165871 3.864745 20 C 6.809750 4.652490 4.985470 13.509017 3.841031 21 C 6.029881 2.199834 1.321414 12.254573 3.531667 22 C 2.312818 6.491072 7.962695 7.771508 4.785581 23 C 7.377206 5.258164 5.109298 14.435032 4.329448 24 C 2.455477 6.716149 8.640990 5.390438 5.502302 25 C 6.431061 1.322216 1.354692 11.760380 4.084071 26 C 3.735054 7.945112 9.784642 4.831827 6.805821 27 C 2.833023 6.437031 8.538619 4.835107 5.525739 28 C 4.871172 8.785224 10.705647 3.508833 7.894880 29 C 4.216087 7.443612 9.575939 3.512209 6.817416 30 C 5.065689 8.563335 10.612136 2.595415 7.902003 31 C 6.467334 9.690640 11.755347 1.159530 9.222225 32 H 3.326895 4.964726 5.974776 10.935385 2.142058 33 H 2.935606 2.715537 4.201480 9.316239 2.161821 34 H 3.957358 3.303864 3.918221 10.946496 2.197098 35 H 2.795809 5.325243 7.103042 9.321270 2.823391 36 H 4.062614 5.508909 6.830274 11.069983 2.769205 37 H 3.273642 6.411144 7.882174 10.186192 3.500095 38 H 3.756144 2.001502 4.092864 9.611342 1.934233 39 H 5.237016 3.572309 4.858438 11.445601 2.706842 40 H 7.574322 5.905221 5.350047 15.008744 4.727047 41 H 7.550259 5.244956 5.599626 13.918411 4.710094 42 H 6.351071 3.227539 2.150352 12.850206 3.919996 43 H 3.354864 7.337180 8.707148 7.738299 5.801834 44 H 7.157115 2.100976 2.148616 11.961738 4.924022 45 H 4.091945 8.403721 10.094592 5.634042 7.117063 46 H 2.457639 5.628768 7.797535 5.655453 4.718832 47 H 5.835919 9.764581 11.624529 3.487785 8.884864 48 H 4.848180 7.529347 9.717842 3.493471 7.128755 11 12 13 14 15 11 C 0.000000 12 C 2.550157 0.000000 13 C 2.525266 2.529516 0.000000 14 C 1.532051 3.908083 3.083077 0.000000 15 C 1.506915 2.890279 3.866513 2.493488 0.000000 16 C 3.174234 3.085127 1.393294 3.864295 4.489858 17 C 3.555918 3.646028 1.394702 3.616420 4.904921 18 C 3.670976 4.385727 5.882315 4.290419 2.217140 19 C 4.451350 4.387494 2.448516 4.884995 5.827902 20 C 4.733991 4.805523 2.437885 4.682335 6.159873 21 C 4.826164 2.529625 3.451137 6.031291 5.402645 22 C 3.915502 4.530614 6.172863 4.771631 2.436431 23 C 5.072871 5.079156 2.793615 5.204328 6.524087 24 C 4.935894 5.490542 7.009895 5.344684 3.583590 25 C 5.611750 3.472417 4.079795 6.528824 6.168085 26 C 6.158940 6.668400 8.315766 6.587074 4.723403 27 C 5.211311 5.672937 6.991630 5.419547 4.117392 28 C 7.349628 7.777525 9.410004 7.667981 5.971435 29 C 6.572189 6.939692 8.257907 6.686623 5.502380 30 C 7.529377 7.897520 9.386813 7.713509 6.299120 31 C 8.909718 9.219642 10.687399 9.026588 7.716537 32 H 1.094024 2.828989 2.627438 2.153146 2.111409 33 H 2.842779 1.091828 3.461263 4.173495 2.617447 34 H 2.742273 1.089219 2.867336 4.223715 3.049809 35 H 2.163917 4.176442 3.551226 1.090367 2.747134 36 H 2.171253 4.247194 2.714309 1.092636 3.446241 37 H 2.164514 4.705739 4.023764 1.092572 2.727055 38 H 3.221807 2.417865 2.722615 3.769753 3.749489 39 H 3.734307 3.886493 2.127884 3.601310 4.925739 40 H 5.168485 5.065797 3.424040 5.673721 6.472486 41 H 5.612456 5.716135 3.422344 5.377258 7.015140 42 H 4.980390 2.865989 3.743222 6.268851 5.552418 43 H 4.951118 5.401391 7.171813 5.815962 3.496364 44 H 6.468546 4.455429 4.878808 7.252991 7.020927 45 H 6.342197 6.889746 8.599652 6.867709 4.849885 46 H 4.559396 5.026448 6.126853 4.692122 3.709820 47 H 8.288591 8.704459 10.403161 8.628771 6.868059 48 H 7.036508 7.339959 8.492297 7.035282 6.134343 16 17 18 19 20 16 C 0.000000 17 C 2.369131 0.000000 18 C 6.621703 6.790047 0.000000 19 C 1.383612 2.782369 7.983426 0.000000 20 C 2.754831 1.390342 8.128245 2.423525 0.000000 21 C 3.487012 4.160976 6.813496 4.211541 4.793562 22 C 6.644376 7.272033 1.367400 7.998572 8.540273 23 C 2.365492 2.384948 8.628619 1.386210 1.385130 24 C 7.888423 7.760789 1.475667 9.242679 9.133747 25 C 4.661904 4.193139 7.296219 5.276287 4.854547 26 C 9.112757 9.125360 2.510982 10.478780 10.492846 27 C 8.055640 7.514736 2.481646 9.363242 8.893525 28 C 10.298652 10.110896 3.781004 11.657664 11.491633 29 C 9.372233 8.678268 3.761337 10.661842 10.045761 30 C 10.417470 9.913794 4.270465 11.743449 11.291941 31 C 11.764007 11.132121 5.706324 13.075058 12.499969 32 H 2.754911 3.831987 4.311428 3.978645 4.800741 33 H 4.136297 4.474314 3.590967 5.461127 5.726992 34 H 2.925845 4.169811 4.659301 4.208870 5.169281 35 H 4.588234 3.832356 4.098105 5.612157 4.995146 36 H 3.413301 2.987041 5.353090 4.198021 3.843721 37 H 4.584247 4.616334 4.324085 5.549945 5.573336 38 H 4.000562 2.892787 4.896837 5.052140 4.205986 39 H 3.348504 1.083079 6.577690 3.865385 2.147682 40 H 2.151827 3.864693 8.638659 1.082374 3.408557 41 H 3.837823 2.163621 8.896454 3.398128 1.083078 42 H 3.383412 4.640878 7.060246 4.034839 5.154211 43 H 7.560216 8.308900 2.211119 8.903871 9.563959 44 H 5.547238 4.733704 8.027126 6.043923 5.286525 45 H 9.253891 9.528965 2.741322 10.620199 10.869001 46 H 7.274764 6.540859 2.666930 8.540292 7.911388 47 H 11.240244 11.147364 4.657000 12.606881 12.525854 48 H 9.696186 8.747594 4.628889 10.931999 10.082981 21 22 23 24 25 21 C 0.000000 22 C 6.862675 0.000000 23 C 4.793216 8.833783 0.000000 24 C 7.810928 2.540072 9.774975 0.000000 25 C 2.087937 7.701112 5.338111 7.992703 0.000000 26 C 8.930380 3.036883 11.082744 1.399788 9.187886 27 C 7.879762 3.763532 9.707983 1.399733 7.699905 28 C 9.956025 4.417160 12.178429 2.421141 10.000634 29 C 9.022242 4.947301 10.936616 2.420543 8.648093 30 C 9.999272 5.212952 12.114723 2.795027 9.757462 31 C 11.228596 6.625086 13.385454 4.230912 10.834109 32 H 4.830711 4.224699 4.834338 5.692913 5.969256 33 H 3.244597 3.826278 6.113881 4.577985 3.881907 34 H 2.647875 4.481885 5.158224 5.913134 4.134802 35 H 6.334640 4.872392 5.754286 4.900571 6.506124 36 H 6.022590 5.793799 4.352599 6.403437 6.492212 37 H 6.910151 4.664081 5.963132 5.391456 7.550473 38 H 3.711132 5.644015 5.102094 5.563488 3.196010 39 H 4.619237 7.250631 3.371458 7.377979 4.220096 40 H 4.692069 8.503500 2.160545 9.962322 5.996699 41 H 5.606852 9.411422 2.142764 9.805545 5.341387 42 H 1.080421 6.904654 4.870407 8.178134 3.147411 43 H 7.599330 1.079761 9.802787 2.944585 8.503072 44 H 3.131675 8.542619 5.901197 8.587824 1.080223 45 H 9.146638 2.750071 11.338880 2.161150 9.628921 46 H 7.195473 4.020467 8.790223 2.144559 6.899325 47 H 10.854650 5.082929 13.175833 3.404633 10.960377 48 H 9.292262 5.885671 11.076586 3.404061 8.680011 26 27 28 29 30 26 C 0.000000 27 C 2.412710 0.000000 28 C 1.385533 2.787833 0.000000 29 C 2.786343 1.386025 2.423614 0.000000 30 C 2.408491 2.409350 1.399368 1.398869 0.000000 31 C 3.720958 3.722848 2.454387 2.455843 1.435885 32 H 6.808135 6.138489 8.075250 7.516778 8.387212 33 H 5.717644 4.782226 6.786557 6.016732 6.916486 34 H 6.977310 6.316936 8.181524 7.624294 8.468250 35 H 6.199914 4.729789 7.146419 5.909648 7.024062 36 H 7.666948 6.396735 8.730257 7.633297 8.718037 37 H 6.499745 5.636427 7.609816 6.883009 7.779569 38 H 6.919962 5.145811 7.755283 6.216715 7.451928 39 H 8.770607 6.954376 9.648483 8.025366 9.319465 40 H 11.140607 10.190422 12.368239 11.516215 12.542573 41 H 11.187241 9.438493 12.113582 10.512393 11.808900 42 H 9.229977 8.413533 10.338813 9.614637 10.515198 43 H 2.934938 4.300954 4.264881 5.302785 5.289806 44 H 9.785734 8.145185 10.490684 8.973581 10.120907 45 H 1.084632 3.401066 2.132686 3.870803 3.385903 46 H 3.390406 1.083690 3.871439 2.148953 3.396113 47 H 2.148113 3.871892 1.084085 3.404978 2.155299 48 H 3.870478 2.148183 3.404929 1.084148 2.154587 31 32 33 34 35 31 C 0.000000 32 H 9.793684 0.000000 33 H 8.229267 3.324705 0.000000 34 H 9.831705 2.600458 1.779592 0.000000 35 H 8.272700 3.058822 4.255501 4.717454 0.000000 36 H 10.003898 2.497908 4.736420 4.539597 1.776682 37 H 9.097850 2.479631 4.891966 4.857291 1.774832 38 H 8.616404 4.034450 2.553330 3.474541 3.463074 39 H 10.468990 4.280924 4.507317 4.623747 3.497931 40 H 13.900829 4.514957 6.141031 4.682796 6.493673 41 H 12.953540 5.773523 6.575997 6.171129 5.545880 42 H 11.793391 4.750506 3.641108 2.545060 6.731837 43 H 6.630973 5.161593 4.658319 5.256102 5.930746 44 H 11.101645 6.906931 4.770904 5.186295 7.115237 45 H 4.585059 6.837767 5.978379 7.032428 6.639227 46 H 4.601954 5.569276 4.238091 5.783463 3.915578 47 H 2.673028 8.953588 7.703177 9.040643 8.150668 48 H 2.675109 8.045594 6.467817 8.129527 6.149646 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.966942 4.805596 0.000000 39 H 3.105843 4.655992 2.418185 0.000000 40 H 5.016538 6.214399 6.027052 4.947676 0.000000 41 H 4.496370 6.265161 4.757292 2.498603 4.295678 42 H 6.249218 7.040769 4.525930 5.269065 4.282715 43 H 6.834023 5.632490 6.631543 8.308797 9.340953 44 H 7.178834 8.307381 3.721527 4.599257 6.794450 45 H 7.955632 6.671061 7.475883 9.284544 11.194370 46 H 5.592139 5.066939 4.188648 5.925175 9.419614 47 H 9.703575 8.502002 8.801794 10.710364 13.280415 48 H 7.896166 7.323676 6.271185 7.989520 11.843610 41 42 43 44 45 41 H 0.000000 42 H 6.057284 0.000000 43 H 10.454299 7.573432 0.000000 44 H 5.576038 4.162650 9.347343 0.000000 45 H 11.632572 9.323824 2.299871 10.308127 0.000000 46 H 8.412884 7.797363 4.763228 7.316012 4.292219 47 H 13.167826 11.191260 4.724527 11.459829 2.457993 48 H 10.446965 9.978490 6.319092 8.882434 4.954902 46 47 48 46 H 0.000000 47 H 4.955505 0.000000 48 H 2.482975 4.298708 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833069 0.0629462 0.0598726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0874645475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0452798952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000016 0.000069 -0.000008 Rot= 1.000000 0.000014 0.000008 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1625 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2620 2175. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540951 A.U. after 7 cycles NFock= 7 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 0.000010020 -0.000008931 0.000022722 2 9 0.000007966 -0.000004160 0.000001356 3 9 0.000008629 0.000000664 -0.000000874 4 8 -0.000014556 0.000004674 0.000001248 5 7 0.000011188 -0.000007739 -0.000008055 6 7 -0.000001307 -0.000011587 -0.000019771 7 7 -0.000010920 -0.000014751 0.000009924 8 7 -0.000015949 0.000013222 0.000009433 9 7 0.000000435 0.000019815 -0.000022030 10 6 0.000008391 0.000009754 -0.000012760 11 6 0.000002969 -0.000020901 0.000005892 12 6 -0.000001877 0.000004189 0.000010180 13 6 0.000004982 -0.000001135 0.000022684 14 6 -0.000000442 0.000009206 0.000005505 15 6 0.000000656 0.000013796 -0.000018565 16 6 0.000003415 0.000007904 -0.000019908 17 6 -0.000007828 -0.000003611 -0.000008018 18 6 0.000006702 0.000000249 0.000005768 19 6 -0.000000142 -0.000003408 0.000001113 20 6 0.000017676 0.000007586 -0.000003458 21 6 -0.000005025 0.000010696 -0.000004947 22 6 -0.000012140 0.000003088 -0.000004759 23 6 -0.000019856 -0.000003220 0.000008735 24 6 -0.000008401 0.000006433 0.000000311 25 6 0.000011480 0.000002417 -0.000000440 26 6 -0.000007263 -0.000010424 0.000006028 27 6 -0.000000957 -0.000003106 0.000006055 28 6 0.000025669 0.000007759 -0.000003510 29 6 -0.000007459 0.000005881 -0.000007966 30 6 -0.000013835 0.000011987 -0.000013626 31 6 0.000009622 -0.000035422 0.000045027 32 1 -0.000007697 0.000004322 -0.000003998 33 1 -0.000002067 -0.000001682 0.000002652 34 1 0.000003247 -0.000003927 0.000002534 35 1 -0.000000121 0.000000250 -0.000002731 36 1 0.000000403 0.000001537 -0.000000194 37 1 0.000000906 0.000000653 -0.000000807 38 1 0.000003162 -0.000002332 -0.000000925 39 1 -0.000000752 0.000001134 -0.000002228 40 1 -0.000000507 -0.000000347 -0.000000389 41 1 -0.000000378 0.000001765 -0.000000633 42 1 0.000005593 -0.000009431 -0.000004182 43 1 -0.000001491 -0.000001988 -0.000000596 44 1 0.000000226 0.000000040 0.000003837 45 1 0.000000777 -0.000000127 -0.000007602 46 1 -0.000000663 0.000000098 0.000000871 47 1 -0.000002529 -0.000000316 -0.000002491 48 1 0.000000046 -0.000000574 0.000003587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045027 RMS 0.000009657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052285 RMS 0.000005726 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= -4.42D-08 DEPred=-6.82D-08 R= 6.48D-01 Trust test= 6.48D-01 RLast= 3.91D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00168 0.00342 0.00492 0.00664 0.00741 Eigenvalues --- 0.01001 0.01099 0.01256 0.01504 0.01612 Eigenvalues --- 0.01635 0.01728 0.01796 0.01823 0.02004 Eigenvalues --- 0.02091 0.02103 0.02153 0.02160 0.02182 Eigenvalues --- 0.02188 0.02190 0.02204 0.02205 0.02215 Eigenvalues --- 0.02219 0.02243 0.02251 0.02276 0.02279 Eigenvalues --- 0.02290 0.02338 0.02419 0.02499 0.02553 Eigenvalues --- 0.02606 0.02814 0.03860 0.04498 0.04889 Eigenvalues --- 0.05097 0.05461 0.05630 0.05691 0.05874 Eigenvalues --- 0.06401 0.07332 0.07897 0.09281 0.12735 Eigenvalues --- 0.14909 0.15911 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16041 0.16073 0.16117 0.16342 0.16914 Eigenvalues --- 0.17322 0.18712 0.20389 0.21943 0.22335 Eigenvalues --- 0.22692 0.23207 0.23465 0.23629 0.24072 Eigenvalues --- 0.24243 0.24562 0.24879 0.24896 0.24995 Eigenvalues --- 0.25016 0.25023 0.25245 0.25735 0.26745 Eigenvalues --- 0.27259 0.28593 0.29074 0.29739 0.29920 Eigenvalues --- 0.31316 0.32568 0.33235 0.33981 0.34507 Eigenvalues --- 0.34535 0.34609 0.34669 0.34847 0.35206 Eigenvalues --- 0.35439 0.35461 0.35491 0.35534 0.35624 Eigenvalues --- 0.35679 0.35724 0.35951 0.36033 0.36241 Eigenvalues --- 0.36491 0.39950 0.40201 0.41967 0.42528 Eigenvalues --- 0.43124 0.43950 0.45266 0.45943 0.46421 Eigenvalues --- 0.46760 0.47205 0.47582 0.47704 0.47884 Eigenvalues --- 0.48146 0.48232 0.49574 0.50255 0.52546 Eigenvalues --- 0.53281 0.53501 0.54960 0.56358 0.60484 Eigenvalues --- 0.61864 0.65367 1.28436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.26291166D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.86937 0.76099 -0.37659 -0.18537 -0.07315 RFO-DIIS coefs: -0.01159 0.00244 0.01390 0.00000 Iteration 1 RMS(Cart)= 0.00044544 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00002 -0.00005 0.00005 0.00000 3.30158 R2 3.24485 -0.00001 0.00005 -0.00005 0.00000 3.24485 R3 2.55880 0.00000 -0.00000 -0.00001 -0.00001 2.55879 R4 2.53046 -0.00001 -0.00002 0.00001 -0.00001 2.53045 R5 2.65420 -0.00000 0.00002 -0.00001 0.00000 2.65420 R6 1.83737 -0.00000 0.00001 0.00000 0.00001 1.83738 R7 2.55666 -0.00002 0.00004 -0.00006 -0.00002 2.55664 R8 2.73712 -0.00000 -0.00003 0.00004 0.00000 2.73713 R9 2.53597 0.00001 -0.00001 0.00002 0.00001 2.53598 R10 2.44832 0.00000 -0.00001 0.00002 0.00001 2.44832 R11 2.60505 0.00001 -0.00002 0.00001 -0.00000 2.60505 R12 2.49863 0.00000 -0.00000 0.00001 0.00001 2.49863 R13 2.49711 0.00001 -0.00001 0.00001 0.00000 2.49711 R14 2.56000 0.00001 -0.00002 0.00002 -0.00001 2.55999 R15 2.19119 0.00002 -0.00001 0.00002 0.00000 2.19120 R16 2.94587 0.00000 0.00006 -0.00007 -0.00000 2.94587 R17 2.92689 0.00000 -0.00004 0.00005 0.00001 2.92690 R18 2.90251 -0.00001 0.00002 -0.00002 0.00000 2.90251 R19 2.89516 -0.00001 0.00004 -0.00003 0.00001 2.89516 R20 2.84766 -0.00000 0.00003 -0.00003 0.00001 2.84766 R21 2.06740 0.00000 0.00001 -0.00001 0.00000 2.06741 R22 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 -0.00001 0.00001 -0.00000 2.05832 R24 2.63294 -0.00002 0.00003 -0.00003 -0.00000 2.63294 R25 2.63560 0.00001 -0.00001 0.00002 0.00001 2.63561 R26 2.06049 0.00000 -0.00001 0.00001 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00001 -0.00001 2.06478 R28 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61465 0.00000 -0.00001 0.00000 -0.00001 2.61464 R30 2.62737 -0.00001 0.00001 -0.00001 -0.00000 2.62736 R31 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58401 -0.00000 -0.00000 0.00001 0.00000 2.58401 R33 2.78861 -0.00001 0.00001 -0.00001 0.00000 2.78861 R34 2.61956 -0.00000 0.00001 0.00000 0.00001 2.61957 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61752 0.00001 -0.00002 0.00003 0.00001 2.61752 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04170 -0.00000 0.00001 -0.00002 -0.00001 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64522 0.00000 -0.00002 0.00003 0.00001 2.64522 R41 2.64511 -0.00001 0.00001 0.00000 0.00001 2.64513 R42 2.04133 -0.00000 0.00001 -0.00002 -0.00000 2.04132 R43 2.61828 0.00001 -0.00003 0.00002 -0.00000 2.61828 R44 2.04966 -0.00001 0.00002 -0.00003 -0.00000 2.04965 R45 2.61921 0.00000 -0.00000 -0.00001 -0.00001 2.61920 R46 2.04788 0.00000 0.00000 -0.00001 -0.00000 2.04787 R47 2.64442 -0.00001 0.00001 0.00000 0.00001 2.64443 R48 2.04862 -0.00000 0.00001 -0.00001 0.00000 2.04862 R49 2.64348 0.00001 -0.00001 0.00002 0.00001 2.64349 R50 2.04874 -0.00000 0.00001 -0.00001 0.00000 2.04875 R51 2.71343 -0.00001 0.00001 -0.00002 -0.00001 2.71342 A1 1.56002 -0.00001 0.00003 -0.00003 -0.00000 1.56002 A2 1.87694 0.00001 -0.00003 -0.00002 -0.00005 1.87689 A3 2.09642 -0.00000 0.00000 0.00004 0.00004 2.09646 A4 1.90992 -0.00001 0.00002 -0.00002 -0.00001 1.90991 A5 2.26937 0.00001 -0.00001 0.00001 -0.00000 2.26937 A6 1.95437 -0.00001 0.00004 -0.00006 -0.00002 1.95435 A7 1.79067 0.00001 0.00005 -0.00005 -0.00000 1.79067 A8 1.78989 -0.00001 0.00014 -0.00016 -0.00002 1.78988 A9 1.87512 0.00001 0.00007 -0.00005 0.00001 1.87514 A10 1.90153 0.00000 -0.00012 0.00014 0.00002 1.90155 A11 1.93027 -0.00000 -0.00002 0.00005 0.00002 1.93029 A12 1.92486 -0.00000 0.00005 -0.00008 -0.00003 1.92483 A13 1.90875 -0.00001 0.00000 -0.00005 -0.00004 1.90870 A14 1.92280 0.00000 0.00002 -0.00000 0.00002 1.92282 A15 1.94294 0.00000 0.00002 -0.00001 0.00002 1.94295 A16 1.95816 -0.00000 0.00008 -0.00008 -0.00000 1.95816 A17 1.85653 -0.00000 0.00002 -0.00007 -0.00004 1.85648 A18 1.92454 -0.00000 -0.00001 -0.00000 -0.00001 1.92453 A19 1.90260 0.00000 -0.00003 0.00006 0.00002 1.90262 A20 1.87587 0.00000 -0.00009 0.00011 0.00002 1.87589 A21 1.93330 -0.00001 -0.00008 0.00010 0.00001 1.93332 A22 1.89784 0.00000 0.00004 -0.00000 0.00004 1.89788 A23 1.87902 0.00001 -0.00000 -0.00002 -0.00003 1.87900 A24 1.89658 0.00000 -0.00003 0.00003 -0.00000 1.89658 A25 1.94774 -0.00000 0.00003 -0.00004 -0.00001 1.94773 A26 1.90869 -0.00000 0.00006 -0.00006 -0.00000 1.90869 A27 2.14702 -0.00001 0.00002 -0.00004 -0.00002 2.14699 A28 2.10510 0.00001 -0.00003 0.00005 0.00002 2.10512 A29 2.03106 0.00000 0.00001 -0.00000 0.00000 2.03107 A30 1.92106 0.00000 -0.00006 0.00006 0.00001 1.92107 A31 1.92885 -0.00000 0.00002 -0.00002 -0.00000 1.92885 A32 1.91962 -0.00000 0.00001 -0.00002 -0.00002 1.91960 A33 1.90156 -0.00000 0.00002 -0.00001 0.00000 1.90157 A34 1.89873 -0.00000 0.00001 -0.00001 0.00001 1.89874 A35 1.89346 0.00000 -0.00000 0.00000 0.00000 1.89346 A36 1.98575 0.00001 -0.00003 0.00004 0.00001 1.98576 A37 2.11483 -0.00000 0.00004 -0.00003 0.00001 2.11484 A38 2.18259 -0.00000 -0.00000 -0.00001 -0.00002 2.18258 A39 2.08226 -0.00001 0.00003 -0.00004 -0.00001 2.08225 A40 2.04183 0.00000 -0.00000 0.00002 0.00001 2.04184 A41 2.15908 0.00001 -0.00003 0.00003 -0.00000 2.15908 A42 2.13231 -0.00000 0.00001 -0.00001 -0.00000 2.13231 A43 2.05623 0.00000 -0.00005 0.00004 -0.00000 2.05623 A44 2.09462 -0.00000 0.00004 -0.00004 0.00000 2.09462 A45 2.00295 0.00000 -0.00000 0.00002 0.00002 2.00297 A46 2.07104 -0.00001 0.00003 -0.00002 0.00002 2.07105 A47 2.20910 0.00000 -0.00003 -0.00000 -0.00003 2.20907 A48 2.04734 -0.00000 0.00003 -0.00002 0.00000 2.04734 A49 2.11256 0.00000 0.00000 0.00001 0.00001 2.11257 A50 2.12329 0.00000 -0.00003 0.00002 -0.00001 2.12328 A51 2.06777 0.00000 -0.00001 0.00000 -0.00000 2.06777 A52 2.12117 -0.00000 0.00001 -0.00001 0.00000 2.12117 A53 2.09424 -0.00000 -0.00001 0.00001 0.00000 2.09424 A54 1.92928 0.00001 -0.00010 0.00011 0.00001 1.92929 A55 2.14076 -0.00002 0.00009 -0.00010 -0.00001 2.14075 A56 2.21314 0.00000 0.00001 -0.00001 -0.00000 2.21313 A57 1.92166 0.00001 -0.00004 0.00003 -0.00001 1.92165 A58 2.11212 -0.00000 0.00007 -0.00004 0.00003 2.11215 A59 2.24932 -0.00000 -0.00003 0.00001 -0.00002 2.24929 A60 2.06900 0.00000 -0.00001 0.00001 -0.00000 2.06900 A61 2.08539 -0.00000 0.00002 -0.00001 0.00001 2.08540 A62 2.12879 -0.00000 -0.00001 0.00000 -0.00000 2.12879 A63 2.12326 0.00001 -0.00004 0.00002 -0.00002 2.12324 A64 2.08219 -0.00001 0.00002 -0.00002 0.00000 2.08219 A65 2.07773 0.00000 0.00002 0.00000 0.00002 2.07775 A66 2.00485 0.00000 -0.00011 0.00013 0.00001 2.00486 A67 2.12321 -0.00000 0.00005 -0.00006 -0.00002 2.12319 A68 2.15511 -0.00000 0.00007 -0.00006 0.00000 2.15512 A69 2.10735 0.00000 -0.00001 -0.00000 -0.00001 2.10734 A70 2.10067 0.00000 -0.00003 0.00002 -0.00001 2.10066 A71 2.07507 -0.00000 0.00004 -0.00002 0.00002 2.07509 A72 2.10593 0.00000 -0.00003 0.00002 -0.00001 2.10592 A73 2.07495 -0.00000 -0.00001 0.00001 0.00001 2.07495 A74 2.10230 0.00000 0.00004 -0.00003 0.00000 2.10231 A75 2.08965 -0.00001 0.00002 -0.00003 -0.00001 2.08963 A76 2.10110 0.00000 0.00001 -0.00000 0.00001 2.10111 A77 2.09242 0.00000 -0.00003 0.00003 0.00001 2.09243 A78 2.09088 -0.00000 0.00003 -0.00004 -0.00001 2.09088 A79 2.10040 0.00000 -0.00000 0.00000 0.00000 2.10040 A80 2.09190 0.00000 -0.00003 0.00003 0.00001 2.09191 A81 2.09478 0.00001 -0.00003 0.00005 0.00002 2.09480 A82 2.09287 -0.00001 0.00000 -0.00003 -0.00003 2.09284 A83 2.09553 0.00001 0.00002 -0.00001 0.00001 2.09554 A84 3.13988 0.00005 0.00027 0.00074 0.00101 3.14089 A85 3.14104 -0.00001 -0.00018 -0.00007 -0.00024 3.14080 D1 0.00679 0.00000 0.00010 -0.00008 0.00003 0.00682 D2 -3.13842 0.00000 -0.00004 0.00004 -0.00000 -3.13842 D3 -0.00590 -0.00000 -0.00008 0.00005 -0.00003 -0.00593 D4 3.12261 -0.00000 -0.00007 -0.00001 -0.00009 3.12252 D5 -2.82748 -0.00000 -0.00052 0.00009 -0.00043 -2.82792 D6 -0.74221 0.00000 -0.00048 0.00003 -0.00045 -0.74266 D7 1.37364 0.00000 -0.00055 0.00015 -0.00040 1.37324 D8 3.03504 0.00001 0.00023 0.00001 0.00024 3.03528 D9 0.01179 0.00000 0.00018 -0.00020 -0.00003 0.01176 D10 -1.03343 -0.00000 0.00054 -0.00030 0.00024 -1.03319 D11 1.04959 -0.00000 0.00048 -0.00021 0.00027 1.04986 D12 3.11577 -0.00000 0.00056 -0.00029 0.00027 3.11604 D13 1.96225 0.00000 0.00061 -0.00004 0.00057 1.96282 D14 -2.23792 -0.00000 0.00055 0.00005 0.00060 -2.23732 D15 -0.17174 0.00000 0.00063 -0.00003 0.00060 -0.17114 D16 -0.01812 -0.00000 -0.00020 0.00025 0.00005 -0.01807 D17 3.12779 -0.00000 -0.00008 0.00007 -0.00000 3.12779 D18 -3.02595 -0.00000 -0.00026 0.00001 -0.00026 -3.02621 D19 0.11996 -0.00000 -0.00014 -0.00017 -0.00031 0.11965 D20 -0.00563 -0.00000 -0.00010 0.00008 -0.00002 -0.00564 D21 3.13976 -0.00000 0.00005 -0.00004 0.00001 3.13977 D22 0.00091 0.00000 0.00004 -0.00005 -0.00001 0.00090 D23 -3.12691 0.00000 0.00000 0.00005 0.00006 -3.12686 D24 -0.00203 -0.00000 -0.00010 0.00010 -0.00000 -0.00203 D25 3.13375 -0.00000 -0.00003 0.00007 0.00003 3.13379 D26 0.01560 0.00000 0.00013 -0.00017 -0.00005 0.01555 D27 -3.13054 0.00000 -0.00000 0.00001 0.00001 -3.13053 D28 -0.00836 0.00000 -0.00001 0.00004 0.00003 -0.00833 D29 3.13916 -0.00000 -0.00008 0.00007 -0.00001 3.13915 D30 -0.90209 0.00000 -0.00014 0.00006 -0.00008 -0.90217 D31 1.26415 0.00000 -0.00008 -0.00001 -0.00009 1.26406 D32 -2.97254 0.00000 -0.00013 0.00003 -0.00010 -2.97264 D33 -2.97238 -0.00000 -0.00007 -0.00003 -0.00010 -2.97248 D34 -0.80615 -0.00000 -0.00001 -0.00010 -0.00011 -0.80626 D35 1.24035 -0.00000 -0.00005 -0.00006 -0.00011 1.24024 D36 1.19371 -0.00000 -0.00013 0.00005 -0.00008 1.19364 D37 -2.92324 -0.00000 -0.00007 -0.00001 -0.00008 -2.92332 D38 -0.87674 0.00000 -0.00012 0.00003 -0.00009 -0.87683 D39 1.23746 -0.00001 0.00001 0.00005 0.00007 1.23752 D40 -0.84632 -0.00000 0.00004 -0.00002 0.00002 -0.84631 D41 -2.95237 -0.00000 -0.00003 0.00006 0.00003 -2.95235 D42 -2.99165 0.00000 0.00005 0.00002 0.00008 -2.99157 D43 1.20776 0.00000 0.00008 -0.00005 0.00003 1.20778 D44 -0.89829 0.00001 0.00001 0.00003 0.00004 -0.89825 D45 -0.88294 -0.00001 0.00010 -0.00009 0.00001 -0.88293 D46 -2.96672 -0.00000 0.00013 -0.00017 -0.00004 -2.96676 D47 1.21041 -0.00000 0.00006 -0.00009 -0.00002 1.21039 D48 -3.05738 -0.00000 -0.00001 -0.00011 -0.00012 -3.05750 D49 0.08113 -0.00000 0.00001 -0.00007 -0.00006 0.08107 D50 1.16416 -0.00001 -0.00007 -0.00005 -0.00012 1.16404 D51 -1.98051 -0.00000 -0.00006 -0.00001 -0.00006 -1.98057 D52 -0.95418 0.00000 -0.00016 0.00009 -0.00007 -0.95425 D53 2.18434 0.00000 -0.00014 0.00013 -0.00001 2.18433 D54 1.11769 0.00000 0.00019 -0.00014 0.00005 1.11774 D55 -0.98350 0.00000 0.00019 -0.00015 0.00004 -0.98346 D56 -3.07369 0.00000 0.00018 -0.00012 0.00005 -3.07364 D57 -1.06743 0.00000 0.00008 -0.00003 0.00005 -1.06738 D58 3.11455 0.00000 0.00008 -0.00004 0.00004 3.11460 D59 1.02437 0.00000 0.00007 -0.00001 0.00005 1.02442 D60 -3.12288 -0.00000 0.00022 -0.00019 0.00002 -3.12285 D61 1.05911 -0.00000 0.00022 -0.00020 0.00001 1.05913 D62 -1.03107 -0.00000 0.00020 -0.00018 0.00002 -1.03105 D63 1.92838 -0.00000 0.00014 -0.00013 0.00002 1.92840 D64 -1.21726 -0.00000 -0.00002 0.00001 -0.00001 -1.21728 D65 -2.17837 -0.00000 0.00022 -0.00020 0.00003 -2.17834 D66 0.95917 -0.00000 0.00006 -0.00006 -0.00001 0.95917 D67 -0.10652 0.00000 0.00012 -0.00007 0.00006 -0.10647 D68 3.03102 0.00000 -0.00004 0.00007 0.00003 3.03104 D69 -0.00108 -0.00000 -0.00002 0.00001 -0.00001 -0.00109 D70 3.13381 0.00000 -0.00000 0.00004 0.00004 3.13385 D71 -3.13972 -0.00000 -0.00004 -0.00003 -0.00007 -3.13978 D72 -0.00483 -0.00000 -0.00002 0.00000 -0.00002 -0.00485 D73 -3.13602 -0.00000 -0.00006 0.00003 -0.00003 -3.13605 D74 0.01371 -0.00000 -0.00006 0.00002 -0.00004 0.01367 D75 0.00269 0.00000 -0.00004 0.00007 0.00003 0.00272 D76 -3.13077 0.00000 -0.00005 0.00006 0.00001 -3.13075 D77 3.13818 0.00000 0.00007 -0.00002 0.00005 3.13822 D78 -0.00160 0.00000 0.00005 -0.00001 0.00004 -0.00155 D79 0.00315 -0.00000 0.00005 -0.00006 -0.00000 0.00314 D80 -3.13663 -0.00000 0.00003 -0.00004 -0.00001 -3.13663 D81 0.00092 -0.00000 0.00007 -0.00009 -0.00002 0.00090 D82 -3.14120 -0.00000 0.00001 -0.00000 0.00000 -3.14120 D83 3.13421 -0.00000 0.00007 -0.00007 -0.00001 3.13420 D84 -0.00792 0.00000 0.00001 0.00001 0.00002 -0.00790 D85 0.00420 0.00000 0.00004 -0.00001 0.00003 0.00423 D86 -3.12299 -0.00000 0.00004 0.00005 0.00009 -3.12290 D87 3.13074 -0.00000 0.00008 -0.00012 -0.00004 3.13070 D88 0.00356 -0.00000 0.00007 -0.00006 0.00002 0.00358 D89 -2.93681 0.00000 0.00052 0.00018 0.00071 -2.93611 D90 0.20672 0.00000 0.00060 0.00009 0.00069 0.20740 D91 0.22035 0.00000 0.00048 0.00030 0.00078 0.22113 D92 -2.91931 0.00000 0.00056 0.00020 0.00076 -2.91854 D93 3.14141 -0.00000 0.00004 -0.00005 -0.00001 3.14139 D94 0.00083 0.00000 -0.00003 0.00004 0.00001 0.00084 D95 -0.00202 -0.00000 0.00005 -0.00007 -0.00001 -0.00203 D96 3.14059 0.00000 -0.00001 0.00002 0.00002 3.14061 D97 3.13984 0.00000 -0.00009 0.00012 0.00003 3.13986 D98 -0.00278 0.00000 -0.00003 0.00003 -0.00000 -0.00278 D99 -0.00123 0.00000 -0.00003 0.00004 0.00000 -0.00122 D100 3.13934 -0.00000 0.00003 -0.00005 -0.00002 3.13932 D101 -3.12974 -0.00000 0.00007 -0.00004 0.00003 -3.12971 D102 0.02617 0.00000 0.00010 -0.00004 0.00007 0.02623 D103 0.00992 0.00000 -0.00000 0.00005 0.00005 0.00997 D104 -3.11736 0.00000 0.00003 0.00006 0.00009 -3.11727 D105 3.13148 0.00000 -0.00007 0.00005 -0.00002 3.13146 D106 -0.00893 0.00000 -0.00010 0.00007 -0.00003 -0.00896 D107 -0.00822 -0.00000 0.00000 -0.00005 -0.00004 -0.00826 D108 3.13455 -0.00000 -0.00002 -0.00003 -0.00005 3.13450 D109 -0.00481 -0.00000 0.00001 -0.00003 -0.00003 -0.00484 D110 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D111 3.12267 -0.00000 -0.00003 -0.00004 -0.00006 3.12261 D112 -0.01219 -0.00000 -0.00003 -0.00000 -0.00003 -0.01222 D113 0.00145 0.00000 -0.00001 0.00002 0.00001 0.00146 D114 -3.13864 -0.00000 0.00002 -0.00001 0.00001 -3.13863 D115 -3.14133 0.00000 0.00002 -0.00000 0.00002 -3.14132 D116 0.00176 -0.00000 0.00004 -0.00003 0.00001 0.00177 D117 -0.00210 0.00000 -0.00001 0.00000 -0.00001 -0.00211 D118 -3.14052 0.00000 -0.00002 0.00004 0.00001 -3.14051 D119 3.13279 -0.00000 -0.00000 -0.00003 -0.00004 3.13275 D120 -0.00563 0.00000 -0.00002 0.00000 -0.00002 -0.00565 D121 0.00377 -0.00000 0.00001 0.00000 0.00001 0.00379 D122 -3.14100 -0.00000 0.00002 -0.00003 -0.00001 -3.14100 D123 -3.13931 0.00000 -0.00001 0.00003 0.00001 -3.13929 D124 -0.00089 -0.00000 0.00000 -0.00001 -0.00001 -0.00090 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002579 0.000006 NO RMS Displacement 0.000445 0.000004 NO Predicted change in Energy=-5.133766D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749499 -1.720613 2.594412 2 9 0 -3.548413 -0.954579 1.778470 3 9 0 -6.994593 -0.944550 -1.382869 4 8 0 -0.814589 0.222619 -1.278190 5 7 0 -2.097832 2.014370 0.698720 6 7 0 1.549777 -1.062903 0.252803 7 7 0 -1.833178 2.722984 -0.422977 8 7 0 -3.638219 3.568228 0.634120 9 7 0 8.611987 1.020023 -1.665271 10 6 0 -1.509599 -0.228737 -0.144181 11 6 0 -0.881564 -1.592026 0.276699 12 6 0 -1.347070 0.810987 0.992258 13 6 0 -2.997346 -0.431689 -0.467509 14 6 0 -0.813262 -2.562870 -0.906510 15 6 0 0.483060 -1.423889 0.893411 16 6 0 -3.942535 -0.780948 0.494730 17 6 0 -3.470317 -0.266268 -1.769099 18 6 0 2.649751 -0.992586 1.080731 19 6 0 -5.287137 -0.958688 0.221203 20 6 0 -4.810869 -0.435430 -2.096744 21 6 0 -3.181278 2.524899 1.304049 22 6 0 2.404373 -1.311953 2.387474 23 6 0 -5.698490 -0.778511 -1.090255 24 6 0 3.943177 -0.575841 0.505432 25 6 0 -2.783484 3.642281 -0.414272 26 6 0 5.141405 -0.712716 1.216017 27 6 0 3.975398 -0.027509 -0.782034 28 6 0 6.343634 -0.302199 0.663008 29 6 0 5.173052 0.384406 -1.345062 30 6 0 6.363331 0.250436 -0.622470 31 6 0 7.607208 0.675955 -1.199921 32 1 0 -1.539552 -2.010857 1.043849 33 1 0 -0.290039 1.069775 1.080576 34 1 0 -1.704569 0.422675 1.945046 35 1 0 -0.145895 -2.170549 -1.674370 36 1 0 -1.805640 -2.708953 -1.339746 37 1 0 -0.434763 -3.531997 -0.572981 38 1 0 -0.993366 1.173715 -1.372094 39 1 0 -2.753573 -0.004701 -2.537812 40 1 0 -5.985356 -1.225905 1.003906 41 1 0 -5.166913 -0.304694 -3.111241 42 1 0 -3.588938 2.111730 2.215316 43 1 0 3.087595 -1.317417 3.223574 44 1 0 -2.854592 4.391370 -1.189314 45 1 0 5.144064 -1.155562 2.206119 46 1 0 3.047101 0.071113 -1.332412 47 1 0 7.268448 -0.412562 1.217787 48 1 0 5.191708 0.810951 -2.341603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441241 0.000000 3 F 8.740251 4.676571 0.000000 4 O 4.606470 4.266469 6.290126 0.000000 5 N 5.064686 3.476306 6.088225 2.960618 0.000000 6 N 2.560500 5.322681 8.700326 3.096244 4.793068 7 N 5.959901 4.616586 6.404092 2.832091 1.352916 8 N 7.146094 4.666196 5.974836 4.777334 2.188936 9 N 9.352792 12.791940 15.732280 9.468159 11.012603 10 C 3.850858 2.894856 5.668500 1.404542 2.467394 11 C 2.837023 3.126298 6.367300 2.390627 3.829295 12 C 3.656706 2.929379 6.373197 2.405129 1.448426 13 C 5.007548 2.370972 4.132662 2.418626 2.855244 14 C 3.925312 4.156534 6.407396 2.810177 5.017770 15 C 1.747123 4.154077 7.831125 3.018399 4.303550 16 C 5.225592 1.354056 3.587088 3.732886 3.355345 17 C 6.241971 3.614570 3.609675 2.744612 3.629760 18 C 2.536181 6.237429 9.954144 4.363814 5.632695 19 C 6.530974 2.334151 2.342787 4.862855 4.386202 20 C 7.387580 4.108600 2.353183 4.131987 4.601816 21 C 5.927936 3.530811 5.813602 4.191619 1.341983 22 C 1.717100 5.994519 10.133658 5.114070 5.846893 23 C 7.486047 3.589348 1.339057 4.988995 4.895443 24 C 3.984209 7.608415 11.105693 5.143460 6.575739 25 C 7.091882 5.150180 6.301637 4.039430 2.087814 26 C 4.712183 8.711360 12.413316 6.524553 7.753138 27 C 4.967234 8.001461 11.024639 4.822107 6.576171 28 C 6.085768 9.976094 13.509497 7.435310 8.753635 29 C 6.286366 9.360197 12.240063 5.990200 7.726551 30 C 6.763762 10.269335 13.432808 7.207862 8.743471 31 C 8.195650 11.660932 14.692586 8.434353 9.979178 32 H 2.779971 2.385564 6.064936 3.302401 4.078387 33 H 3.340450 3.898983 7.421395 2.560587 2.075136 34 H 3.322320 2.307452 6.397552 3.349826 2.059484 35 H 4.384824 4.997781 6.963670 2.516219 5.191836 36 H 4.794074 3.979743 5.480895 3.095171 5.152718 37 H 3.836140 4.676241 7.098040 3.839104 5.928339 38 H 5.210363 4.580824 6.364109 0.972298 2.492954 39 H 6.446363 4.490471 4.494826 2.323356 3.870631 40 H 6.937775 2.571431 2.606609 5.834639 5.070046 41 H 8.340457 5.191451 2.595592 4.751932 5.414159 42 H 5.801087 3.097536 5.821192 4.844620 2.129070 43 H 2.454609 6.801219 11.090935 6.153424 6.660656 44 H 8.041293 6.153722 6.756413 4.641982 3.128496 45 H 4.447725 8.705311 12.659872 7.038845 8.047719 46 H 4.889704 7.364132 10.093053 3.865041 5.862771 47 H 6.789904 10.844936 14.507955 8.483445 9.689511 48 H 7.106777 9.822516 12.349368 6.128017 7.989317 6 7 8 9 10 6 N 0.000000 7 N 5.121914 0.000000 8 N 6.964774 2.256117 0.000000 9 N 7.608706 10.655743 12.721953 0.000000 10 C 3.195811 2.982464 4.421959 10.311141 0.000000 11 C 2.488365 4.473748 5.861324 10.036013 1.558885 12 C 3.528452 2.427946 3.602778 10.309655 1.548849 13 C 4.646892 3.362920 4.198052 11.760898 1.535943 14 C 3.029499 5.405024 6.924182 10.111783 2.552295 15 C 1.295597 4.928935 6.478689 8.865608 2.544735 16 C 5.504862 4.191552 4.362037 12.865657 2.575329 17 C 5.470289 3.664409 4.528467 12.151025 2.546798 18 C 1.378532 6.013588 7.780684 6.865813 4.402733 19 C 6.837781 5.089156 4.835536 14.165442 3.864729 20 C 6.809692 4.652280 4.986181 13.508426 3.841042 21 C 6.029952 2.199826 1.321414 12.254086 3.531911 22 C 2.312829 6.491239 7.962620 7.771572 4.785583 23 C 7.377131 5.257981 5.110023 14.434512 4.329448 24 C 2.455487 6.716433 8.641032 5.390411 5.502294 25 C 6.431243 1.322219 1.354689 11.760017 4.084179 26 C 3.734998 7.945763 9.785034 4.832095 6.805897 27 C 2.833120 6.436901 8.538266 4.834810 5.525626 28 C 4.871141 8.785861 10.706000 3.509213 7.894949 29 C 4.216160 7.443551 9.575614 3.511811 6.817323 30 C 5.065695 8.563647 10.612152 2.595410 7.901987 31 C 6.467342 9.690968 11.755364 1.159532 9.222214 32 H 3.326909 4.964579 5.974820 10.935233 2.142023 33 H 2.935718 2.715704 4.201416 9.316020 2.161826 34 H 3.957447 3.303861 3.918167 10.946348 2.197093 35 H 2.795743 5.325370 7.103451 9.320962 2.823438 36 H 4.062574 5.508826 6.830629 11.069696 2.769203 37 H 3.273644 6.411150 7.882412 10.186151 3.500095 38 H 3.756370 2.001585 4.093145 9.611055 1.934202 39 H 5.236998 3.572103 4.858969 11.444970 2.706868 40 H 7.574229 5.905108 5.350655 15.008369 4.727034 41 H 7.550204 5.244748 5.600371 13.917751 4.710112 42 H 6.351074 3.227524 2.150348 12.849644 3.920289 43 H 3.354868 7.337314 8.706972 7.738433 5.801826 44 H 7.157321 2.100968 2.148614 11.961394 4.924094 45 H 4.091813 8.404593 10.095240 5.634476 7.117173 46 H 2.457820 5.628198 7.796830 5.655014 4.718614 47 H 5.835867 9.765416 11.625091 3.488470 8.884979 48 H 4.848292 7.529012 9.717259 3.492770 7.128614 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525225 2.529540 0.000000 14 C 1.532054 3.908092 3.082999 0.000000 15 C 1.506919 2.890298 3.866496 2.493481 0.000000 16 C 3.174102 3.085162 1.393294 3.864075 4.489790 17 C 3.555920 3.646059 1.394705 3.616405 4.904920 18 C 3.670964 4.385804 5.882291 4.290382 2.217128 19 C 4.451210 4.387528 2.448509 4.884742 5.827818 20 C 4.733960 4.805558 2.437885 4.682256 6.159851 21 C 4.826303 2.529630 3.451617 6.031540 5.402678 22 C 3.915507 4.530654 6.172872 4.771614 2.436430 23 C 5.072785 5.079195 2.793614 5.204148 6.524034 24 C 4.935896 5.490629 7.009868 5.344677 3.583590 25 C 5.611836 3.472440 4.079926 6.529010 6.168179 26 C 6.158869 6.668737 8.315799 6.586824 4.723348 27 C 5.211402 5.672729 6.991527 5.419854 4.117453 28 C 7.349584 7.777823 9.410034 7.667802 5.971399 29 C 6.572273 6.939527 8.257816 6.686907 5.502429 30 C 7.529388 7.897585 9.386777 7.713550 6.299115 31 C 8.909736 9.219706 10.687370 9.026649 7.716532 32 H 1.094024 2.828871 2.627383 2.153165 2.111427 33 H 2.842763 1.091827 3.461282 4.173534 2.617456 34 H 2.742214 1.089218 2.867339 4.223658 3.049829 35 H 2.163924 4.176515 3.551186 1.090368 2.747105 36 H 2.171252 4.247176 2.714202 1.092633 3.446233 37 H 2.164504 4.705718 4.023663 1.092570 2.727054 38 H 3.221853 2.418023 2.722413 3.769784 3.749652 39 H 3.734366 3.886514 2.127887 3.601415 4.925768 40 H 5.168323 5.065842 3.424039 5.673423 6.472389 41 H 5.612448 5.716173 3.422348 5.377218 7.015129 42 H 4.980554 2.865969 3.743863 6.269136 5.552406 43 H 4.951132 5.401400 7.171828 5.815964 3.496369 44 H 6.468620 4.455448 4.878860 7.253169 7.021033 45 H 6.342031 6.890254 8.599700 6.867220 4.849758 46 H 4.559570 5.025957 6.126680 4.692724 3.709936 47 H 8.288515 8.704889 10.403226 8.628470 6.868005 48 H 7.036650 7.339636 8.492172 7.035753 6.134427 16 17 18 19 20 16 C 0.000000 17 C 2.369136 0.000000 18 C 6.621662 6.790014 0.000000 19 C 1.383606 2.782370 7.983366 0.000000 20 C 2.754836 1.390340 8.128198 2.423532 0.000000 21 C 3.487568 4.161537 6.813477 4.212194 4.794215 22 C 6.644372 7.272038 1.367400 7.998553 8.540270 23 C 2.365495 2.384948 8.628565 1.386217 1.385134 24 C 7.888386 7.760749 1.475668 9.242622 9.133693 25 C 4.662042 4.193333 7.296373 5.276460 4.854763 26 C 9.112787 9.125349 2.510971 10.478772 10.492809 27 C 8.055524 7.514651 2.481654 9.363127 8.893445 28 C 10.298679 10.110889 3.780992 11.657659 11.491602 29 C 9.372130 8.678192 3.761334 10.661738 10.045688 30 C 10.417426 9.913747 4.270442 11.743389 11.291884 31 C 11.763969 11.132085 5.706294 13.075007 12.499925 32 H 2.754730 3.831987 4.311437 3.978467 4.800710 33 H 4.136317 4.474352 3.591057 5.461152 5.727033 34 H 2.925853 4.169818 4.659410 4.208871 5.169285 35 H 4.588078 3.832368 4.098026 5.611967 4.995100 36 H 3.413038 2.987006 5.353048 4.197715 3.843613 37 H 4.583966 4.616305 4.324071 5.549611 5.573229 38 H 4.000417 2.892482 4.897091 5.051951 4.205686 39 H 3.348508 1.083079 6.577665 3.865386 2.147682 40 H 2.151829 3.864696 8.638600 1.082376 3.408562 41 H 3.837831 2.163621 8.896406 3.398138 1.083080 42 H 3.384233 4.641606 7.060120 4.035819 5.155094 43 H 7.560232 8.308905 2.211108 8.903879 9.563964 44 H 5.547296 4.733799 8.027320 6.044002 5.286629 45 H 9.253943 9.528944 2.741288 10.620198 10.868943 46 H 7.274576 6.540738 2.666946 8.540125 7.911288 47 H 11.240314 11.147375 4.656992 12.606909 12.525835 48 H 9.696047 8.747505 4.628894 10.931871 10.082905 21 22 23 24 25 21 C 0.000000 22 C 6.862560 0.000000 23 C 4.793909 8.833773 0.000000 24 C 7.810905 2.540051 9.774919 0.000000 25 C 2.087921 7.701173 5.338316 7.992895 0.000000 26 C 8.930676 3.036897 11.082715 1.399792 9.188456 27 C 7.879375 3.763468 9.707890 1.399741 7.699682 28 C 9.956273 4.417145 12.178406 2.421138 10.001187 29 C 9.021882 4.947226 10.936533 2.420537 8.647924 30 C 9.999212 5.212886 12.114664 2.795004 9.757673 31 C 11.228531 6.625004 13.385407 4.230880 10.834335 32 H 4.830740 4.224729 4.834237 5.692932 5.969209 33 H 3.244471 3.826286 6.113920 4.578095 3.881962 34 H 2.647809 4.481972 5.158228 5.913252 4.134768 35 H 6.334963 4.872333 5.754153 4.900524 6.506436 36 H 6.022893 5.793788 4.352372 6.403416 6.492369 37 H 6.910324 4.664073 5.962892 5.391492 7.550625 38 H 3.711388 5.644246 5.101845 5.563766 3.196211 39 H 4.619708 7.250638 3.371460 7.377939 4.220283 40 H 4.692704 8.503482 2.160547 9.962270 5.996870 41 H 5.607506 9.411418 2.142769 9.805487 5.341627 42 H 1.080417 6.904420 4.871397 8.177988 3.147392 43 H 7.599127 1.079762 9.802797 2.944529 8.503064 44 H 3.131660 8.542716 5.901292 8.588073 1.080222 45 H 9.147177 2.750138 11.338838 2.161144 9.629734 46 H 7.194769 4.020388 8.790101 2.144568 6.898691 47 H 10.855086 5.082942 13.175829 3.404635 10.961145 48 H 9.291679 5.885586 11.076493 3.404061 8.679558 26 27 28 29 30 26 C 0.000000 27 C 2.412735 0.000000 28 C 1.385532 2.787856 0.000000 29 C 2.786361 1.386020 2.423640 0.000000 30 C 2.408485 2.409344 1.399374 1.398875 0.000000 31 C 3.720934 3.722840 2.454365 2.455846 1.435878 32 H 6.808083 6.138582 8.075220 7.516864 8.387230 33 H 5.718060 4.781977 6.786921 6.016545 6.916575 34 H 6.977676 6.316775 8.181848 7.624169 8.468342 35 H 6.199610 4.730111 7.146192 5.909944 7.024079 36 H 7.666702 6.396998 8.730072 7.633547 8.718059 37 H 6.499424 5.636901 7.609594 6.883452 7.779674 38 H 6.920430 5.145845 7.755741 6.216788 7.452205 39 H 8.770587 6.954303 9.648468 8.025300 9.319419 40 H 11.140609 10.190307 12.368244 11.516112 12.542518 41 H 11.187183 9.438426 12.113532 10.512332 11.808839 42 H 9.230113 8.413063 10.338893 9.614178 10.514994 43 H 2.934976 4.300808 4.264852 5.302619 5.289676 44 H 9.786382 8.145006 10.491332 8.973466 10.121203 45 H 1.084630 3.401079 2.132696 3.870818 3.385906 46 H 3.390427 1.083688 3.871459 2.148949 3.396109 47 H 2.148117 3.871915 1.084085 3.405002 2.155308 48 H 3.870498 2.148181 3.404955 1.084150 2.154598 31 32 33 34 35 31 C 0.000000 32 H 9.793706 0.000000 33 H 8.229354 3.324594 0.000000 34 H 9.831793 2.600281 1.779590 0.000000 35 H 8.272744 3.058840 4.255609 4.717462 0.000000 36 H 10.003942 2.497932 4.736432 4.539511 1.776683 37 H 9.097978 2.479630 4.891983 4.857190 1.774836 38 H 8.616686 4.034426 2.553637 3.474663 3.463189 39 H 10.468955 4.280983 4.507353 4.623751 3.498058 40 H 13.900782 4.514745 6.141064 4.682809 6.493444 41 H 12.953493 5.773518 6.576047 6.171136 5.545866 42 H 11.793175 4.750584 3.640885 2.544956 6.732170 43 H 6.630818 5.161642 4.658276 5.256176 5.930696 44 H 11.101967 6.906870 4.770987 5.186261 7.115553 45 H 4.585046 6.837625 5.979001 7.032977 6.638680 46 H 4.601953 5.569435 4.237492 5.783052 3.916275 47 H 2.673002 8.953528 7.703692 9.041103 8.150312 48 H 2.675126 8.045729 6.467445 8.129253 6.150167 36 37 38 39 40 36 H 0.000000 37 H 1.773311 0.000000 38 H 3.966855 4.805657 0.000000 39 H 3.105949 4.656099 2.417828 0.000000 40 H 5.016190 6.213994 6.026899 4.947679 0.000000 41 H 4.496311 6.265101 4.756976 2.498605 4.295685 42 H 6.249608 7.040957 4.526188 5.269663 4.283707 43 H 6.834033 5.632513 6.631752 8.308793 9.340971 44 H 7.178963 8.307537 3.721677 4.599357 6.794533 45 H 7.955159 6.670394 7.476442 9.284505 11.194385 46 H 5.592666 5.067791 4.188397 5.925078 9.419443 47 H 9.703270 8.501599 8.802347 10.710359 13.280459 48 H 7.896602 7.324370 6.271099 7.989448 11.843478 41 42 43 44 45 41 H 0.000000 42 H 6.058161 0.000000 43 H 10.454299 7.573092 0.000000 44 H 5.576168 4.162634 9.347374 0.000000 45 H 11.632478 9.324195 2.300104 10.309021 0.000000 46 H 8.412816 7.796634 4.763052 7.315399 4.292225 47 H 13.167776 11.191512 4.724561 11.460708 2.458019 48 H 10.446915 9.977840 6.318895 8.882011 4.954919 46 47 48 46 H 0.000000 47 H 4.955525 0.000000 48 H 2.482975 4.298731 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832798 0.0629473 0.0598734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0752822628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0330987382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 0.000019 -0.000038 Rot= 1.000000 0.000011 0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3351 2475. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3437 2638. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540953 A.U. after 6 cycles NFock= 6 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 0.000009672 -0.000006680 0.000021376 2 9 0.000003742 -0.000001528 0.000005021 3 9 0.000003674 0.000001104 -0.000002235 4 8 -0.000023780 0.000010526 0.000002781 5 7 0.000008539 -0.000001757 -0.000000615 6 7 -0.000003042 -0.000011164 -0.000014882 7 7 -0.000010850 -0.000011374 0.000007677 8 7 -0.000009743 0.000010847 0.000009815 9 7 0.000016982 -0.000000625 0.000008354 10 6 0.000008119 0.000004161 -0.000010388 11 6 0.000007708 -0.000019547 0.000005006 12 6 -0.000006837 0.000001320 0.000002147 13 6 0.000004837 0.000001258 0.000021063 14 6 -0.000000712 0.000011756 0.000008190 15 6 -0.000000740 0.000011749 -0.000021647 16 6 0.000007778 0.000008347 -0.000021324 17 6 -0.000004377 -0.000000061 -0.000003152 18 6 0.000010424 0.000003529 0.000007418 19 6 -0.000008459 -0.000002752 -0.000003546 20 6 0.000014305 0.000005831 -0.000003389 21 6 -0.000006180 0.000001952 -0.000004581 22 6 -0.000011559 0.000001661 -0.000007498 23 6 -0.000010794 -0.000004169 0.000013174 24 6 -0.000007638 0.000003879 -0.000001296 25 6 0.000013083 0.000001678 -0.000009177 26 6 -0.000013128 -0.000008223 0.000004247 27 6 0.000000632 -0.000006885 0.000017525 28 6 0.000015736 0.000008890 -0.000012709 29 6 0.000001146 0.000008629 -0.000013245 30 6 0.000008875 -0.000010731 0.000027279 31 6 -0.000025086 0.000007235 -0.000022143 32 1 -0.000001984 0.000000356 -0.000006083 33 1 -0.000001873 0.000000104 0.000001039 34 1 0.000003698 -0.000004973 0.000003975 35 1 -0.000000672 0.000000227 -0.000001862 36 1 -0.000001161 0.000000878 -0.000001412 37 1 0.000001997 -0.000000744 -0.000001707 38 1 0.000010001 -0.000003247 0.000001719 39 1 -0.000001538 -0.000000336 -0.000003247 40 1 0.000001029 -0.000000364 -0.000001155 41 1 -0.000000011 0.000001918 0.000000832 42 1 0.000004671 -0.000009409 -0.000001454 43 1 -0.000002227 -0.000002861 -0.000000458 44 1 -0.000000326 0.000001546 0.000003422 45 1 -0.000000181 -0.000000751 -0.000005019 46 1 -0.000002566 0.000000349 0.000000005 47 1 -0.000002993 -0.000000355 -0.000002702 48 1 0.000001811 -0.000001195 0.000004861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027279 RMS 0.000008618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033176 RMS 0.000004778 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.08D-08 DEPred=-5.13D-08 R= 4.05D-01 Trust test= 4.05D-01 RLast= 2.35D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00166 0.00341 0.00489 0.00664 0.00736 Eigenvalues --- 0.01006 0.01094 0.01259 0.01508 0.01604 Eigenvalues --- 0.01659 0.01740 0.01795 0.01844 0.02021 Eigenvalues --- 0.02091 0.02106 0.02154 0.02159 0.02183 Eigenvalues --- 0.02190 0.02193 0.02204 0.02214 0.02214 Eigenvalues --- 0.02219 0.02247 0.02252 0.02277 0.02282 Eigenvalues --- 0.02292 0.02412 0.02493 0.02499 0.02549 Eigenvalues --- 0.02794 0.03092 0.03838 0.04853 0.05047 Eigenvalues --- 0.05440 0.05630 0.05691 0.05817 0.06313 Eigenvalues --- 0.07313 0.07619 0.07927 0.09284 0.12743 Eigenvalues --- 0.14915 0.15915 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16012 0.16041 0.16104 0.16460 0.16910 Eigenvalues --- 0.17325 0.18698 0.20333 0.21975 0.22341 Eigenvalues --- 0.22710 0.23209 0.23484 0.23666 0.24028 Eigenvalues --- 0.24203 0.24584 0.24878 0.24946 0.24995 Eigenvalues --- 0.24998 0.25235 0.25757 0.25869 0.26503 Eigenvalues --- 0.27263 0.28515 0.29074 0.29776 0.30319 Eigenvalues --- 0.31239 0.32359 0.33038 0.34013 0.34512 Eigenvalues --- 0.34537 0.34615 0.34724 0.34849 0.35220 Eigenvalues --- 0.35415 0.35461 0.35491 0.35517 0.35610 Eigenvalues --- 0.35694 0.35799 0.35947 0.36031 0.36116 Eigenvalues --- 0.36509 0.39974 0.40225 0.41976 0.42551 Eigenvalues --- 0.43125 0.43644 0.45191 0.45817 0.46625 Eigenvalues --- 0.46742 0.47294 0.47604 0.47626 0.47745 Eigenvalues --- 0.48190 0.48660 0.49561 0.50923 0.52511 Eigenvalues --- 0.53235 0.53470 0.54999 0.56212 0.60188 Eigenvalues --- 0.61922 0.65412 1.28270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.99639592D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87413 0.22671 -0.03106 -0.07211 -0.03554 RFO-DIIS coefs: 0.03170 0.00617 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017955 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00002 -0.00001 0.00006 0.00005 3.30164 R2 3.24485 -0.00001 -0.00000 -0.00001 -0.00002 3.24483 R3 2.55879 0.00001 -0.00000 0.00002 0.00001 2.55881 R4 2.53045 -0.00000 0.00001 -0.00002 -0.00002 2.53043 R5 2.65420 -0.00001 -0.00000 -0.00002 -0.00002 2.65418 R6 1.83738 -0.00001 -0.00000 -0.00001 -0.00001 1.83737 R7 2.55664 -0.00001 -0.00000 -0.00001 -0.00002 2.55662 R8 2.73713 -0.00000 -0.00000 -0.00001 -0.00001 2.73712 R9 2.53598 0.00000 -0.00000 0.00001 0.00001 2.53599 R10 2.44832 -0.00000 0.00001 -0.00001 -0.00000 2.44832 R11 2.60505 0.00001 0.00000 0.00001 0.00001 2.60506 R12 2.49863 -0.00000 -0.00000 0.00000 0.00000 2.49863 R13 2.49711 0.00001 0.00000 0.00000 0.00000 2.49711 R14 2.55999 0.00001 0.00000 0.00001 0.00002 2.56001 R15 2.19120 0.00001 0.00000 0.00001 0.00001 2.19120 R16 2.94587 0.00001 0.00000 0.00003 0.00003 2.94590 R17 2.92690 -0.00001 -0.00000 -0.00000 -0.00000 2.92690 R18 2.90251 -0.00001 0.00001 -0.00003 -0.00002 2.90249 R19 2.89516 -0.00001 0.00001 -0.00003 -0.00002 2.89514 R20 2.84766 -0.00001 0.00000 -0.00001 -0.00001 2.84765 R21 2.06741 -0.00000 -0.00001 0.00000 -0.00000 2.06740 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05832 0.00000 -0.00000 0.00001 0.00000 2.05833 R24 2.63294 -0.00001 0.00001 -0.00003 -0.00002 2.63292 R25 2.63561 0.00000 0.00000 0.00001 0.00001 2.63562 R26 2.06050 -0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61464 0.00001 -0.00000 0.00001 0.00000 2.61464 R30 2.62736 -0.00001 0.00000 -0.00001 -0.00001 2.62735 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04673 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00001 0.00001 -0.00002 -0.00001 2.78860 R34 2.61957 -0.00001 0.00000 -0.00000 -0.00000 2.61957 R35 2.04539 -0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61752 0.00001 -0.00000 0.00002 0.00002 2.61754 R37 2.04673 -0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64522 -0.00000 0.00001 -0.00000 0.00000 2.64523 R41 2.64513 -0.00001 0.00001 -0.00002 -0.00001 2.64512 R42 2.04132 0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61828 0.00002 -0.00000 0.00002 0.00002 2.61829 R44 2.04965 -0.00000 -0.00000 -0.00001 -0.00001 2.04964 R45 2.61920 0.00001 -0.00000 0.00000 -0.00000 2.61920 R46 2.04787 0.00000 -0.00000 0.00000 0.00000 2.04787 R47 2.64443 -0.00001 0.00001 -0.00002 -0.00001 2.64443 R48 2.04862 -0.00000 0.00000 -0.00001 -0.00001 2.04862 R49 2.64349 0.00000 0.00000 0.00000 0.00001 2.64350 R50 2.04875 -0.00001 0.00000 -0.00001 -0.00001 2.04874 R51 2.71342 0.00000 -0.00001 -0.00000 -0.00001 2.71341 A1 1.56002 -0.00001 0.00001 -0.00002 -0.00002 1.56000 A2 1.87689 0.00001 -0.00003 0.00006 0.00003 1.87693 A3 2.09646 -0.00001 -0.00001 -0.00000 -0.00001 2.09645 A4 1.90991 -0.00000 0.00001 -0.00003 -0.00001 1.90990 A5 2.26937 0.00001 -0.00001 0.00003 0.00002 2.26939 A6 1.95435 -0.00001 -0.00000 -0.00002 -0.00002 1.95434 A7 1.79067 0.00001 -0.00001 0.00003 0.00001 1.79068 A8 1.78988 -0.00001 -0.00001 -0.00001 -0.00002 1.78986 A9 1.87514 0.00000 -0.00002 0.00006 0.00004 1.87518 A10 1.90155 0.00000 -0.00003 0.00005 0.00002 1.90157 A11 1.93029 -0.00000 -0.00001 -0.00000 -0.00002 1.93028 A12 1.92483 0.00000 0.00001 -0.00000 0.00001 1.92484 A13 1.90870 0.00000 0.00003 -0.00005 -0.00002 1.90868 A14 1.92282 -0.00000 0.00002 -0.00004 -0.00003 1.92279 A15 1.94295 -0.00000 0.00001 -0.00001 -0.00001 1.94295 A16 1.95816 -0.00000 -0.00000 -0.00001 -0.00001 1.95815 A17 1.85648 -0.00000 0.00000 -0.00003 -0.00003 1.85645 A18 1.92453 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A19 1.90262 -0.00000 0.00000 0.00001 0.00001 1.90263 A20 1.87589 0.00000 -0.00000 0.00004 0.00004 1.87593 A21 1.93332 -0.00001 -0.00002 -0.00002 -0.00003 1.93328 A22 1.89788 0.00000 -0.00000 -0.00001 -0.00001 1.89787 A23 1.87900 0.00001 0.00000 0.00004 0.00004 1.87904 A24 1.89658 0.00001 0.00001 -0.00000 0.00000 1.89659 A25 1.94773 0.00000 0.00001 -0.00000 0.00001 1.94773 A26 1.90869 -0.00000 0.00000 -0.00001 -0.00001 1.90868 A27 2.14699 0.00000 0.00001 -0.00001 0.00001 2.14700 A28 2.10512 0.00000 -0.00001 0.00001 0.00000 2.10512 A29 2.03107 -0.00000 -0.00000 -0.00000 -0.00001 2.03106 A30 1.92107 0.00000 0.00002 -0.00001 0.00001 1.92107 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91960 -0.00000 -0.00001 0.00000 -0.00001 1.91960 A33 1.90157 -0.00000 -0.00000 0.00000 0.00000 1.90157 A34 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A35 1.89346 0.00000 -0.00000 0.00001 0.00000 1.89346 A36 1.98576 0.00000 -0.00000 0.00001 0.00001 1.98577 A37 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A38 2.18258 0.00000 0.00000 -0.00001 -0.00001 2.18257 A39 2.08225 -0.00001 0.00001 -0.00003 -0.00002 2.08223 A40 2.04184 -0.00000 -0.00001 0.00001 -0.00000 2.04184 A41 2.15908 0.00001 -0.00000 0.00002 0.00002 2.15910 A42 2.13231 -0.00000 0.00000 -0.00001 -0.00000 2.13231 A43 2.05623 0.00000 0.00000 0.00000 0.00001 2.05624 A44 2.09462 -0.00000 -0.00001 0.00000 -0.00000 2.09461 A45 2.00297 0.00000 0.00000 0.00000 0.00001 2.00297 A46 2.07105 -0.00001 0.00001 -0.00003 -0.00001 2.07104 A47 2.20907 0.00000 -0.00002 0.00002 0.00001 2.20907 A48 2.04734 -0.00000 0.00000 -0.00001 -0.00001 2.04734 A49 2.11257 0.00000 -0.00000 0.00001 0.00001 2.11257 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06777 0.00000 -0.00000 0.00002 0.00001 2.06779 A52 2.12117 -0.00000 -0.00000 0.00000 -0.00000 2.12117 A53 2.09424 -0.00000 0.00001 -0.00002 -0.00001 2.09423 A54 1.92929 0.00000 -0.00001 0.00002 0.00002 1.92931 A55 2.14075 -0.00001 0.00001 -0.00006 -0.00005 2.14070 A56 2.21313 0.00001 -0.00000 0.00004 0.00004 2.21317 A57 1.92165 0.00001 -0.00000 0.00002 0.00002 1.92167 A58 2.11215 -0.00001 0.00000 -0.00001 -0.00001 2.11214 A59 2.24929 -0.00000 0.00000 -0.00001 -0.00001 2.24928 A60 2.06900 0.00000 -0.00000 0.00002 0.00001 2.06901 A61 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08540 A62 2.12879 -0.00000 0.00001 -0.00002 -0.00001 2.12877 A63 2.12324 0.00001 -0.00002 0.00003 0.00002 2.12326 A64 2.08219 -0.00001 0.00001 -0.00003 -0.00002 2.08217 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00486 -0.00000 0.00001 -0.00001 -0.00000 2.00486 A67 2.12319 0.00000 -0.00001 0.00001 0.00000 2.12319 A68 2.15512 0.00000 -0.00000 0.00000 -0.00000 2.15512 A69 2.10734 -0.00000 -0.00000 0.00000 -0.00000 2.10734 A70 2.10066 -0.00000 0.00000 -0.00001 -0.00000 2.10066 A71 2.07509 0.00000 -0.00000 0.00000 0.00000 2.07510 A72 2.10592 0.00001 0.00000 0.00001 0.00001 2.10593 A73 2.07495 -0.00000 0.00001 -0.00002 -0.00001 2.07494 A74 2.10231 -0.00000 -0.00001 0.00002 0.00000 2.10231 A75 2.08963 -0.00000 -0.00001 -0.00000 -0.00001 2.08962 A76 2.10111 0.00000 -0.00001 0.00001 0.00001 2.10111 A77 2.09243 0.00000 0.00001 -0.00001 0.00000 2.09243 A78 2.09088 -0.00000 -0.00001 -0.00000 -0.00001 2.09086 A79 2.10040 0.00000 -0.00000 0.00001 0.00001 2.10041 A80 2.09191 -0.00000 0.00001 -0.00001 -0.00000 2.09191 A81 2.09480 0.00000 0.00001 -0.00000 0.00001 2.09482 A82 2.09284 0.00001 -0.00000 0.00000 -0.00000 2.09284 A83 2.09554 -0.00001 -0.00001 -0.00000 -0.00001 2.09553 A84 3.14089 -0.00003 -0.00018 -0.00027 -0.00046 3.14043 A85 3.14080 0.00000 0.00005 -0.00017 -0.00013 3.14067 D1 0.00682 0.00000 -0.00001 0.00012 0.00011 0.00693 D2 -3.13842 0.00000 -0.00001 0.00007 0.00005 -3.13837 D3 -0.00593 -0.00000 -0.00001 -0.00005 -0.00007 -0.00600 D4 3.12252 -0.00000 -0.00001 -0.00004 -0.00005 3.12248 D5 -2.82792 0.00000 -0.00005 0.00018 0.00013 -2.82779 D6 -0.74266 0.00001 -0.00007 0.00023 0.00017 -0.74249 D7 1.37324 0.00000 -0.00007 0.00021 0.00014 1.37337 D8 3.03528 0.00000 0.00002 0.00014 0.00015 3.03543 D9 0.01176 0.00000 -0.00000 0.00013 0.00013 0.01189 D10 -1.03319 0.00000 0.00007 -0.00008 -0.00001 -1.03320 D11 1.04986 -0.00000 0.00006 -0.00010 -0.00003 1.04983 D12 3.11604 0.00000 0.00006 -0.00009 -0.00003 3.11601 D13 1.96282 -0.00000 0.00009 -0.00008 0.00001 1.96283 D14 -2.23732 -0.00000 0.00009 -0.00010 -0.00001 -2.23733 D15 -0.17114 -0.00000 0.00009 -0.00009 -0.00000 -0.17114 D16 -0.01807 -0.00001 -0.00000 -0.00013 -0.00013 -0.01821 D17 3.12779 -0.00000 0.00001 -0.00010 -0.00009 3.12770 D18 -3.02621 -0.00000 -0.00002 -0.00013 -0.00015 -3.02636 D19 0.11965 -0.00000 -0.00001 -0.00010 -0.00011 0.11954 D20 -0.00564 -0.00000 0.00003 -0.00015 -0.00012 -0.00576 D21 3.13977 -0.00000 0.00003 -0.00009 -0.00006 3.13971 D22 0.00090 0.00000 -0.00004 0.00010 0.00006 0.00096 D23 -3.12686 0.00000 -0.00001 0.00010 0.00008 -3.12677 D24 -0.00203 -0.00000 0.00001 -0.00010 -0.00009 -0.00212 D25 3.13379 -0.00000 0.00001 -0.00006 -0.00005 3.13374 D26 0.01555 0.00000 0.00001 0.00006 0.00007 0.01562 D27 -3.13053 0.00000 -0.00001 0.00004 0.00003 -3.13051 D28 -0.00833 -0.00000 -0.00001 0.00002 0.00001 -0.00832 D29 3.13915 -0.00000 -0.00001 -0.00002 -0.00003 3.13912 D30 -0.90217 0.00000 -0.00006 0.00001 -0.00005 -0.90222 D31 1.26406 0.00000 -0.00006 -0.00001 -0.00007 1.26399 D32 -2.97264 0.00000 -0.00006 0.00002 -0.00004 -2.97268 D33 -2.97248 -0.00000 -0.00002 -0.00008 -0.00010 -2.97259 D34 -0.80626 -0.00000 -0.00002 -0.00010 -0.00012 -0.80638 D35 1.24024 -0.00000 -0.00003 -0.00007 -0.00010 1.24014 D36 1.19364 0.00000 -0.00007 0.00001 -0.00006 1.19358 D37 -2.92332 0.00000 -0.00007 -0.00001 -0.00008 -2.92340 D38 -0.87683 0.00000 -0.00007 0.00002 -0.00005 -0.87688 D39 1.23752 -0.00001 -0.00004 -0.00009 -0.00013 1.23739 D40 -0.84631 -0.00000 -0.00003 -0.00007 -0.00010 -0.84641 D41 -2.95235 -0.00000 -0.00004 -0.00005 -0.00009 -2.95244 D42 -2.99157 -0.00000 -0.00007 0.00000 -0.00007 -2.99164 D43 1.20778 0.00000 -0.00006 0.00003 -0.00003 1.20775 D44 -0.89825 0.00000 -0.00007 0.00005 -0.00003 -0.89828 D45 -0.88293 -0.00000 -0.00002 -0.00009 -0.00010 -0.88304 D46 -2.96676 0.00000 -0.00001 -0.00007 -0.00007 -2.96683 D47 1.21039 0.00000 -0.00002 -0.00005 -0.00007 1.21032 D48 -3.05750 0.00000 0.00009 -0.00009 0.00000 -3.05750 D49 0.08107 0.00000 0.00005 0.00000 0.00005 0.08112 D50 1.16404 0.00000 0.00010 -0.00012 -0.00002 1.16401 D51 -1.98057 0.00000 0.00006 -0.00004 0.00002 -1.98055 D52 -0.95425 -0.00000 0.00006 -0.00006 -0.00000 -0.95425 D53 2.18433 0.00000 0.00002 0.00003 0.00004 2.18437 D54 1.11774 -0.00000 0.00001 -0.00007 -0.00006 1.11768 D55 -0.98346 -0.00000 0.00000 -0.00007 -0.00007 -0.98353 D56 -3.07364 -0.00000 0.00001 -0.00008 -0.00006 -3.07370 D57 -1.06738 0.00000 0.00001 -0.00005 -0.00004 -1.06742 D58 3.11460 0.00000 0.00000 -0.00005 -0.00004 3.11455 D59 1.02442 0.00000 0.00001 -0.00005 -0.00004 1.02438 D60 -3.12285 -0.00000 0.00001 -0.00011 -0.00010 -3.12295 D61 1.05913 -0.00000 0.00001 -0.00011 -0.00010 1.05903 D62 -1.03105 -0.00000 0.00002 -0.00011 -0.00010 -1.03114 D63 1.92840 -0.00000 0.00002 -0.00008 -0.00006 1.92834 D64 -1.21728 -0.00000 0.00002 -0.00014 -0.00012 -1.21740 D65 -2.17834 -0.00000 0.00003 -0.00010 -0.00007 -2.17842 D66 0.95917 -0.00000 0.00002 -0.00016 -0.00014 0.95903 D67 -0.10647 -0.00000 0.00003 -0.00006 -0.00004 -0.10650 D68 3.03104 -0.00000 0.00002 -0.00012 -0.00010 3.03094 D69 -0.00109 0.00000 0.00000 0.00000 0.00001 -0.00109 D70 3.13385 0.00000 -0.00002 0.00008 0.00006 3.13390 D71 -3.13978 -0.00000 0.00004 -0.00008 -0.00004 -3.13982 D72 -0.00485 0.00000 0.00002 -0.00000 0.00001 -0.00483 D73 -3.13605 -0.00000 0.00002 -0.00004 -0.00002 -3.13607 D74 0.01367 0.00000 0.00002 -0.00004 -0.00002 0.01365 D75 0.00272 0.00000 -0.00002 0.00004 0.00002 0.00274 D76 -3.13075 0.00000 -0.00002 0.00004 0.00002 -3.13073 D77 3.13822 0.00000 -0.00003 0.00005 0.00002 3.13824 D78 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-0.00000 -0.00001 0.00002 0.00001 3.14061 D97 3.13986 0.00000 -0.00000 0.00004 0.00004 3.13990 D98 -0.00278 0.00000 0.00000 0.00002 0.00002 -0.00276 D99 -0.00122 0.00000 -0.00000 0.00001 0.00001 -0.00122 D100 3.13932 -0.00000 0.00000 -0.00002 -0.00001 3.13931 D101 -3.12971 -0.00000 0.00000 -0.00000 -0.00000 -3.12971 D102 0.02623 0.00000 0.00000 0.00001 0.00001 0.02625 D103 0.00997 0.00000 -0.00000 0.00004 0.00003 0.01001 D104 -3.11727 0.00000 -0.00000 0.00005 0.00005 -3.11723 D105 3.13146 0.00000 -0.00000 0.00001 0.00000 3.13147 D106 -0.00896 0.00000 0.00000 0.00001 0.00001 -0.00895 D107 -0.00826 -0.00000 0.00000 -0.00003 -0.00003 -0.00829 D108 3.13450 -0.00000 0.00001 -0.00003 -0.00002 3.13448 D109 -0.00484 -0.00000 0.00000 -0.00002 -0.00002 -0.00486 D110 -3.13967 0.00000 -0.00000 0.00001 0.00001 -3.13966 D111 3.12261 -0.00000 0.00000 -0.00004 -0.00003 3.12258 D112 -0.01222 -0.00000 0.00000 -0.00001 -0.00001 -0.01223 D113 0.00146 0.00000 -0.00000 0.00002 0.00001 0.00148 D114 -3.13863 -0.00000 0.00000 -0.00001 -0.00000 -3.13864 D115 -3.14132 0.00000 -0.00001 0.00001 0.00001 -3.14131 D116 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D117 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00210 D118 -3.14051 0.00000 -0.00001 0.00003 0.00002 -3.14049 D119 3.13275 -0.00000 0.00000 -0.00002 -0.00002 3.13273 D120 -0.00565 0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00379 -0.00000 0.00000 -0.00000 -0.00000 0.00379 D122 -3.14100 -0.00000 0.00001 -0.00003 -0.00002 -3.14102 D123 -3.13929 0.00000 -0.00000 0.00002 0.00002 -3.13928 D124 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000815 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-1.979313D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749522 -1.720479 2.594521 2 9 0 -3.548448 -0.954675 1.778445 3 9 0 -6.994483 -0.944819 -1.383062 4 8 0 -0.814593 0.222734 -1.278051 5 7 0 -2.097909 2.014379 0.698759 6 7 0 1.549784 -1.062994 0.252809 7 7 0 -1.833074 2.722987 -0.422889 8 7 0 -3.638155 3.568396 0.634022 9 7 0 8.612108 1.019890 -1.665082 10 6 0 -1.509606 -0.228694 -0.144085 11 6 0 -0.881569 -1.591999 0.276798 12 6 0 -1.347201 0.810993 0.992403 13 6 0 -2.997322 -0.431684 -0.467479 14 6 0 -0.813280 -2.562832 -0.906404 15 6 0 0.483063 -1.423853 0.893476 16 6 0 -3.942537 -0.781014 0.494693 17 6 0 -3.470239 -0.266279 -1.769097 18 6 0 2.649751 -0.992562 1.080747 19 6 0 -5.287115 -0.958859 0.221107 20 6 0 -4.810761 -0.435504 -2.096801 21 6 0 -3.181434 2.524949 1.303922 22 6 0 2.404370 -1.311779 2.387523 23 6 0 -5.698422 -0.778678 -1.090365 24 6 0 3.943158 -0.575835 0.505408 25 6 0 -2.783250 3.642419 -0.414244 26 6 0 5.141443 -0.712878 1.215870 27 6 0 3.975302 -0.027382 -0.782004 28 6 0 6.343655 -0.302365 0.662797 29 6 0 5.172926 0.384525 -1.345101 30 6 0 6.363261 0.250404 -0.622621 31 6 0 7.607108 0.675891 -1.200150 32 1 0 -1.539577 -2.010802 1.043944 33 1 0 -0.290181 1.069781 1.080848 34 1 0 -1.704797 0.422655 1.945145 35 1 0 -0.145967 -2.170487 -1.674300 36 1 0 -1.805673 -2.708956 -1.339589 37 1 0 -0.434723 -3.531940 -0.572888 38 1 0 -0.993288 1.173850 -1.371873 39 1 0 -2.753475 -0.004678 -2.537782 40 1 0 -5.985348 -1.226152 1.003771 41 1 0 -5.166765 -0.304778 -3.111314 42 1 0 -3.589253 2.111708 2.215082 43 1 0 3.087594 -1.317134 3.223622 44 1 0 -2.854160 4.391562 -1.189250 45 1 0 5.144161 -1.155858 2.205906 46 1 0 3.046957 0.071343 -1.332285 47 1 0 7.268514 -0.412858 1.217469 48 1 0 5.191528 0.811160 -2.341600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441281 0.000000 3 F 8.740276 4.676578 0.000000 4 O 4.606445 4.266430 6.290091 0.000000 5 N 5.064675 3.476359 6.088290 2.960518 0.000000 6 N 2.560531 5.322713 8.700261 3.096273 4.793199 7 N 5.959778 4.616664 6.404286 2.831938 1.352907 8 N 7.146150 4.666468 5.975171 4.777235 2.188954 9 N 9.352759 12.792026 15.732301 9.468260 11.012775 10 C 3.850849 2.894832 5.668490 1.404531 2.467359 11 C 2.837041 3.126239 6.367236 2.390668 3.829294 12 C 3.656689 2.929324 6.373187 2.405136 1.448422 13 C 5.007562 2.370957 4.132662 2.418593 2.855220 14 C 3.925352 4.156409 6.407218 2.810249 5.017736 15 C 1.747152 4.154081 7.831079 3.018392 4.303576 16 C 5.225637 1.354062 3.587084 3.732849 3.355371 17 C 6.241974 3.614563 3.609672 2.744580 3.629739 18 C 2.536187 6.237459 9.954088 4.363776 5.632750 19 C 6.531014 2.334156 2.342789 4.862827 4.386266 20 C 7.387584 4.108589 2.353182 4.131947 4.601809 21 C 5.928045 3.530957 5.813650 4.191505 1.341987 22 C 1.717092 5.994543 10.133627 5.113989 5.846859 23 C 7.486077 3.589350 1.339048 4.988971 4.895490 24 C 3.984208 7.608437 11.105605 5.143407 6.575795 25 C 7.091813 5.150407 6.302051 4.039309 2.087818 26 C 4.712208 8.711439 12.413256 6.524521 7.753292 27 C 4.967208 8.001412 11.024479 4.822003 6.576119 28 C 6.085798 9.976166 13.509412 7.435263 8.753776 29 C 6.286348 9.360148 12.239871 5.990080 7.726501 30 C 6.763760 10.269339 13.432652 7.207769 8.743514 31 C 8.195645 11.660927 14.692400 8.434244 9.979216 32 H 2.780027 2.385469 6.064873 3.302414 4.078353 33 H 3.340320 3.898893 7.421397 2.560645 2.075123 34 H 3.322408 2.307354 6.397479 3.349839 2.059514 35 H 4.384887 4.997652 6.963422 2.516263 5.191780 36 H 4.794093 3.979561 5.480677 3.095292 5.152684 37 H 3.836184 4.676147 7.097889 3.839158 5.928316 38 H 5.210259 4.580826 6.364215 0.972295 2.492828 39 H 6.446355 4.490467 4.494819 2.323338 3.870601 40 H 6.937818 2.571439 2.606621 5.834611 5.070134 41 H 8.340456 5.191441 2.595584 4.751897 5.414151 42 H 5.801258 3.097584 5.821048 4.844475 2.129041 43 H 2.454595 6.801247 11.090916 6.153317 6.660581 44 H 8.041174 6.153983 6.756981 4.641858 3.128497 45 H 4.447771 8.705438 12.659854 7.038836 8.047947 46 H 4.889646 7.364016 10.092853 3.864897 5.862608 47 H 6.789949 10.845042 14.507889 8.483409 9.689707 48 H 7.106750 9.822430 12.349134 6.127876 7.989205 6 7 8 9 10 6 N 0.000000 7 N 5.121909 0.000000 8 N 6.964898 2.256124 0.000000 9 N 7.608754 10.655768 12.722016 0.000000 10 C 3.195849 2.982413 4.421998 10.311231 0.000000 11 C 2.488353 4.473704 5.861403 10.036073 1.558901 12 C 3.528647 2.427930 3.602801 10.309883 1.548848 13 C 4.646885 3.362947 4.198167 11.760960 1.535933 14 C 3.029416 5.404965 6.924217 10.111846 2.552293 15 C 1.295595 4.928853 6.478758 8.865634 2.544733 16 C 5.504871 4.191636 4.362272 12.865729 2.575315 17 C 5.470237 3.664465 4.528566 12.151056 2.546794 18 C 1.378539 6.013479 7.780723 6.865802 4.402721 19 C 6.837766 5.089314 4.835866 14.165506 3.864723 20 C 6.809621 4.652383 4.986343 13.508440 3.841028 21 C 6.030141 2.199811 1.321416 12.254297 3.531895 22 C 2.312837 6.491046 7.962598 7.771506 4.785532 23 C 7.377089 5.258146 5.110309 14.434556 4.329447 24 C 2.455478 6.716310 8.641036 5.390404 5.502271 25 C 6.431256 1.322220 1.354697 11.759951 4.084198 26 C 3.734981 7.945727 9.785151 4.831965 6.805906 27 C 2.833102 6.436670 8.538119 4.834933 5.525548 28 C 4.871124 8.785805 10.706080 3.509025 7.894948 29 C 4.216134 7.443313 9.575443 3.511986 6.817236 30 C 5.065664 8.563496 10.612094 2.595409 7.901934 31 C 6.467301 9.690808 11.755284 1.159536 9.222148 32 H 3.326918 4.964524 5.974907 10.935292 2.142013 33 H 2.935958 2.715664 4.201388 9.316296 2.161827 34 H 3.957708 3.303872 3.918239 10.946641 2.197098 35 H 2.795685 5.325265 7.103415 9.321077 2.823407 36 H 4.062513 5.508820 6.830686 11.069797 2.769221 37 H 3.273490 6.411084 7.882473 10.186128 3.500097 38 H 3.756365 2.001408 4.093017 9.611103 1.934212 39 H 5.236933 3.572123 4.858997 11.444991 2.706876 40 H 7.574218 5.905289 5.351048 15.008438 4.727025 41 H 7.550116 5.244854 5.600506 13.917747 4.710101 42 H 6.351295 3.227494 2.150367 12.849939 3.920215 43 H 3.354873 7.337069 8.706900 7.738305 5.801757 44 H 7.157265 2.100969 2.148621 11.961183 4.924120 45 H 4.091791 8.404630 10.095467 5.634278 7.117211 46 H 2.457797 5.627870 7.796568 5.655210 4.718486 47 H 5.835848 9.765409 11.625241 3.488139 8.884995 48 H 4.848268 7.528715 9.716994 3.493081 7.128503 11 12 13 14 15 11 C 0.000000 12 C 2.550152 0.000000 13 C 2.525211 2.529507 0.000000 14 C 1.532041 3.908099 3.082935 0.000000 15 C 1.506913 2.890362 3.866482 2.493461 0.000000 16 C 3.174066 3.085121 1.393283 3.863961 4.489789 17 C 3.555901 3.646051 1.394711 3.616328 4.904883 18 C 3.670951 4.385913 5.882263 4.290350 2.217119 19 C 4.451157 4.387505 2.448513 4.884589 5.827801 20 C 4.733920 4.805537 2.437881 4.682138 6.159802 21 C 4.826346 2.529644 3.451585 6.031518 5.402781 22 C 3.915492 4.530651 6.172834 4.771620 2.436423 23 C 5.072741 5.079183 2.793623 5.204004 6.524005 24 C 4.935874 5.490752 7.009819 5.344631 3.583572 25 C 5.611868 3.472444 4.080071 6.529023 6.168148 26 C 6.158846 6.668929 8.315782 6.586737 4.723338 27 C 5.211361 5.672780 6.991414 5.419825 4.117414 28 C 7.349559 7.778012 9.410000 7.667714 5.971389 29 C 6.572223 6.939586 8.257686 6.686856 5.502388 30 C 7.529340 7.897707 9.386683 7.713467 6.299080 31 C 8.909677 9.219825 10.687257 9.026547 7.716489 32 H 1.094021 2.828815 2.627363 2.153161 2.111450 33 H 2.842764 1.091826 3.461261 4.173570 2.617485 34 H 2.742247 1.089220 2.867277 4.223657 3.049973 35 H 2.163918 4.176540 3.551067 1.090369 2.747110 36 H 2.171237 4.247167 2.714143 1.092632 3.446213 37 H 2.164489 4.705722 4.023632 1.092570 2.727011 38 H 3.221881 2.417999 2.722466 3.769862 3.749597 39 H 3.734365 3.886532 2.127898 3.601375 4.925725 40 H 5.168258 5.065817 3.424041 5.673251 6.472372 41 H 5.612410 5.716162 3.422345 5.377105 7.015072 42 H 4.980556 2.865938 3.743710 6.269053 5.552530 43 H 4.951118 5.401357 7.171781 5.815986 3.496362 44 H 6.468648 4.455447 4.879052 7.253192 7.020959 45 H 6.342010 6.890491 8.599718 6.867107 4.849755 46 H 4.559514 5.025921 6.126519 4.692727 3.709875 47 H 8.288492 8.705114 10.403211 8.628362 6.868000 48 H 7.036596 7.339655 8.492011 7.035718 6.134381 16 17 18 19 20 16 C 0.000000 17 C 2.369127 0.000000 18 C 6.621666 6.789947 0.000000 19 C 1.383607 2.782376 7.983355 0.000000 20 C 2.754819 1.390333 8.128121 2.423533 0.000000 21 C 3.487624 4.161467 6.813618 4.212280 4.794153 22 C 6.644376 7.271973 1.367398 7.998553 8.540206 23 C 2.365491 2.384959 8.628526 1.386217 1.385144 24 C 7.888371 7.760649 1.475662 9.242591 9.133580 25 C 4.662281 4.193508 7.296269 5.276814 4.855024 26 C 9.112816 9.125270 2.510978 10.478782 10.492715 27 C 8.055438 7.514487 2.481632 9.363026 8.893265 28 C 10.298695 10.110783 3.781003 11.657654 11.491480 29 C 9.372032 8.677997 3.761319 10.661620 10.045472 30 C 10.417374 9.913581 4.270431 11.743315 11.291698 31 C 11.763900 11.131891 5.706278 13.074913 12.499706 32 H 2.754682 3.831973 4.311454 3.978403 4.800675 33 H 4.136269 4.474373 3.591164 5.461125 5.727039 34 H 2.925767 4.169774 4.659625 4.208788 5.169215 35 H 4.587930 3.832203 4.098027 5.611774 4.994895 36 H 3.412878 2.986960 5.353021 4.197505 3.843502 37 H 4.583894 4.616256 4.323995 5.549494 5.573144 38 H 4.000454 2.892585 4.896980 5.052028 4.205787 39 H 3.348503 1.083080 6.577576 3.865393 2.147674 40 H 2.151833 3.864702 8.638601 1.082376 3.408566 41 H 3.837815 2.163614 8.896310 3.398137 1.083081 42 H 3.384138 4.641409 7.060338 4.035722 5.154872 43 H 7.560239 8.308833 2.211101 8.903887 9.563899 44 H 5.547591 4.734053 8.027123 6.044450 5.287013 45 H 9.254017 9.528897 2.741301 10.620252 10.868885 46 H 7.274433 6.540538 2.666906 8.539971 7.911075 47 H 11.240356 11.147282 4.657008 12.606930 12.525725 48 H 9.695912 8.747276 4.628876 10.931715 10.082652 21 22 23 24 25 21 C 0.000000 22 C 6.862643 0.000000 23 C 4.793933 8.833750 0.000000 24 C 7.811037 2.540047 9.774851 0.000000 25 C 2.087914 7.700998 5.338676 7.992747 0.000000 26 C 8.930932 3.036943 11.082676 1.399793 9.188397 27 C 7.879362 3.763430 9.707753 1.399738 7.699397 28 C 9.956509 4.417190 12.178345 2.421145 10.001087 29 C 9.021866 4.947205 10.936368 2.420538 8.647607 30 C 9.999316 5.212888 12.114536 2.794998 9.757451 31 C 11.228625 6.625007 13.385251 4.230871 10.834089 32 H 4.830768 4.224755 4.834190 5.692937 5.969250 33 H 3.244475 3.826203 6.113921 4.578247 3.881902 34 H 2.647879 4.482099 5.158155 5.913478 4.134810 35 H 6.334902 4.872371 5.753944 4.900509 6.506372 36 H 6.022842 5.793783 4.352193 6.403381 6.492449 37 H 6.910336 4.664075 5.962782 5.391394 7.550641 38 H 3.711243 5.644066 5.101951 5.563639 3.196068 39 H 4.619616 7.250552 3.371470 7.377813 4.220381 40 H 4.692844 8.503497 2.160547 9.962255 5.997264 41 H 5.607424 9.411341 2.142773 9.805349 5.341882 42 H 1.080415 6.904600 4.871233 8.178208 3.147391 43 H 7.599181 1.079761 9.802780 2.944520 8.502825 44 H 3.131654 8.542455 5.901778 8.587808 1.080221 45 H 9.147537 2.750228 11.338839 2.161139 9.629771 46 H 7.194624 4.020313 8.789921 2.144559 6.898312 47 H 10.855395 5.083010 13.175787 3.404642 10.961101 48 H 9.291576 5.885552 11.076289 3.404062 8.679159 26 27 28 29 30 26 C 0.000000 27 C 2.412735 0.000000 28 C 1.385542 2.787860 0.000000 29 C 2.786370 1.386019 2.423650 0.000000 30 C 2.408485 2.409339 1.399370 1.398879 0.000000 31 C 3.720932 3.722828 2.454357 2.455839 1.435874 32 H 6.808097 6.138561 8.075232 7.516836 8.387212 33 H 5.718273 4.782085 6.787145 6.016672 6.916753 34 H 6.977985 6.316914 8.182154 7.624319 8.468568 35 H 6.199549 4.730111 7.146125 5.909914 7.024015 36 H 7.666624 6.396985 8.729993 7.633512 8.717989 37 H 6.499261 5.636841 7.609434 6.883367 7.779536 38 H 6.920337 5.145657 7.755632 6.216586 7.452042 39 H 8.770471 6.954114 9.648321 8.025073 9.319215 40 H 11.140642 10.190221 12.368265 11.516013 12.542468 41 H 11.187056 9.438222 12.113369 10.512082 11.808612 42 H 9.230479 8.413128 10.339245 9.614252 10.515205 43 H 2.935045 4.300759 4.264917 5.302592 5.289683 44 H 9.786193 8.144598 10.491084 8.973001 10.120826 45 H 1.084624 3.401073 2.132703 3.870821 3.385903 46 H 3.390422 1.083688 3.871463 2.148951 3.396109 47 H 2.148127 3.871916 1.084082 3.405008 2.155303 48 H 3.870503 2.148184 3.404958 1.084146 2.154598 31 32 33 34 35 31 C 0.000000 32 H 9.793677 0.000000 33 H 8.229537 3.324506 0.000000 34 H 9.832018 2.600226 1.779584 0.000000 35 H 8.272657 3.058839 4.255699 4.717491 0.000000 36 H 10.003853 2.497890 4.736463 4.539455 1.776684 37 H 9.097821 2.479659 4.891991 4.857202 1.774836 38 H 8.616511 4.034428 2.553631 3.474644 3.463236 39 H 10.468720 4.280986 4.507412 4.623741 3.497918 40 H 13.900716 4.514662 6.141024 4.682721 6.493243 41 H 12.953227 5.773489 6.576071 6.171075 5.545655 42 H 11.793382 4.750561 3.640875 2.544983 6.732065 43 H 6.630830 5.161674 4.658133 5.256270 5.930747 44 H 11.101552 6.906920 4.770908 5.186298 7.115481 45 H 4.585044 6.837648 5.979239 7.033343 6.638593 46 H 4.601947 5.569388 4.237521 5.783090 3.916317 47 H 2.672995 8.953547 7.703945 9.041455 8.150222 48 H 2.675114 8.045691 6.467547 8.129355 6.150151 36 37 38 39 40 36 H 0.000000 37 H 1.773313 0.000000 38 H 3.967014 4.805709 0.000000 39 H 3.105981 4.656071 2.417960 0.000000 40 H 5.015947 6.213852 6.026969 4.947687 0.000000 41 H 4.496223 6.265014 4.757091 2.498594 4.295687 42 H 6.249452 7.040924 4.526020 5.269472 4.283673 43 H 6.834041 5.632545 6.631528 8.308694 9.341000 44 H 7.179087 8.307555 3.721541 4.599522 6.795026 45 H 7.955051 6.670188 7.476383 9.284419 11.194465 46 H 5.592686 5.067783 4.188158 5.924864 9.419299 47 H 9.703169 8.501407 8.802256 10.710219 13.280511 48 H 7.896586 7.324313 6.270874 7.989189 11.843340 41 42 43 44 45 41 H 0.000000 42 H 6.057924 0.000000 43 H 10.454220 7.573268 0.000000 44 H 5.576566 4.162640 9.347036 0.000000 45 H 11.632384 9.324676 2.300266 10.308932 0.000000 46 H 8.412588 7.796549 4.762961 7.314912 4.292211 47 H 13.167620 11.191951 4.724665 11.460510 2.458034 48 H 10.446627 9.977819 6.318850 8.881457 4.954918 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.482988 4.298729 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832717 0.0629477 0.0598738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0761725461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0339891811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000013 -0.000010 -0.000007 Rot= 1.000000 0.000006 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2803 2459. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540955 A.U. after 6 cycles NFock= 6 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 0.000003374 0.000002547 0.000009388 2 9 -0.000000833 -0.000000710 0.000004679 3 9 -0.000002515 0.000001137 -0.000002531 4 8 -0.000011604 0.000000172 0.000002207 5 7 -0.000009333 -0.000001487 -0.000002066 6 7 -0.000004853 -0.000001482 -0.000003396 7 7 0.000000915 0.000007274 0.000011115 8 7 -0.000004301 0.000000935 0.000003299 9 7 0.000001723 -0.000002311 -0.000004463 10 6 0.000004698 0.000000106 -0.000005249 11 6 0.000006571 -0.000008306 0.000000452 12 6 -0.000003606 -0.000004042 -0.000003275 13 6 0.000000618 -0.000000252 0.000010549 14 6 -0.000001300 0.000007695 0.000004519 15 6 -0.000002707 -0.000000106 -0.000014005 16 6 0.000007217 0.000002538 -0.000013041 17 6 -0.000000621 0.000002239 0.000000007 18 6 0.000008857 0.000001454 0.000005507 19 6 -0.000010427 -0.000000624 -0.000005003 20 6 0.000004883 0.000001940 -0.000002077 21 6 0.000005530 0.000003296 0.000006560 22 6 -0.000004475 -0.000001725 -0.000006486 23 6 0.000001807 -0.000002062 0.000010075 24 6 -0.000002595 0.000000326 -0.000001732 25 6 0.000005843 -0.000003764 -0.000010247 26 6 -0.000009116 -0.000002825 -0.000001540 27 6 -0.000000722 -0.000002683 0.000013220 28 6 0.000008798 0.000005316 -0.000010243 29 6 0.000001716 0.000003257 -0.000004860 30 6 -0.000002855 -0.000007315 0.000004911 31 6 0.000002232 0.000008591 0.000007659 32 1 0.000001101 -0.000001867 -0.000003880 33 1 -0.000000249 0.000001278 0.000001256 34 1 0.000002242 -0.000001687 0.000001516 35 1 -0.000000607 0.000000251 -0.000001456 36 1 -0.000001274 0.000000071 -0.000002276 37 1 0.000001669 -0.000000943 -0.000002694 38 1 0.000006953 -0.000000129 0.000001959 39 1 -0.000001842 0.000000408 -0.000001513 40 1 0.000001561 -0.000000454 -0.000000970 41 1 0.000000176 0.000001908 0.000001061 42 1 0.000001598 -0.000005224 0.000001444 43 1 -0.000000479 -0.000002444 -0.000000720 44 1 -0.000000744 0.000001442 0.000002745 45 1 -0.000000341 -0.000001867 -0.000000960 46 1 -0.000002197 0.000000700 -0.000000754 47 1 -0.000001496 -0.000000483 -0.000001580 48 1 0.000001013 -0.000000092 0.000002889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014005 RMS 0.000004655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009013 RMS 0.000002455 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.95D-08 DEPred=-1.98D-08 R= 9.85D-01 Trust test= 9.85D-01 RLast= 1.00D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00204 0.00336 0.00498 0.00668 0.00703 Eigenvalues --- 0.00977 0.01012 0.01267 0.01505 0.01647 Eigenvalues --- 0.01694 0.01781 0.01820 0.01873 0.02029 Eigenvalues --- 0.02091 0.02109 0.02155 0.02159 0.02186 Eigenvalues --- 0.02190 0.02193 0.02206 0.02214 0.02215 Eigenvalues --- 0.02218 0.02245 0.02253 0.02278 0.02288 Eigenvalues --- 0.02294 0.02404 0.02499 0.02525 0.02548 Eigenvalues --- 0.02815 0.03830 0.04222 0.04863 0.05029 Eigenvalues --- 0.05491 0.05632 0.05690 0.05855 0.06487 Eigenvalues --- 0.07326 0.07934 0.08123 0.09326 0.12653 Eigenvalues --- 0.14908 0.15575 0.15930 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16025 0.16043 0.16090 0.16322 0.16925 Eigenvalues --- 0.17666 0.18723 0.20693 0.21978 0.22261 Eigenvalues --- 0.22733 0.23080 0.23516 0.23904 0.24025 Eigenvalues --- 0.24233 0.24555 0.24837 0.24977 0.24989 Eigenvalues --- 0.25004 0.25299 0.25642 0.25894 0.26857 Eigenvalues --- 0.27280 0.28411 0.29095 0.29895 0.30084 Eigenvalues --- 0.31326 0.32556 0.32768 0.33998 0.34508 Eigenvalues --- 0.34552 0.34611 0.34697 0.34855 0.35178 Eigenvalues --- 0.35399 0.35481 0.35491 0.35561 0.35607 Eigenvalues --- 0.35662 0.35746 0.35956 0.36041 0.36183 Eigenvalues --- 0.36531 0.40201 0.40370 0.41980 0.42558 Eigenvalues --- 0.43135 0.43753 0.45110 0.45725 0.46594 Eigenvalues --- 0.46730 0.47034 0.47565 0.47613 0.47734 Eigenvalues --- 0.48223 0.48800 0.49470 0.50368 0.52072 Eigenvalues --- 0.53156 0.53316 0.55014 0.56484 0.60684 Eigenvalues --- 0.62012 0.65467 1.28148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.98574929D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75070 -0.55401 -0.07863 -0.11806 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031512 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30164 0.00001 0.00004 0.00002 0.00006 3.30170 R2 3.24483 -0.00000 -0.00001 -0.00001 -0.00002 3.24482 R3 2.55881 0.00000 0.00001 0.00001 0.00002 2.55882 R4 2.53043 0.00000 -0.00002 0.00000 -0.00002 2.53042 R5 2.65418 -0.00001 -0.00001 -0.00001 -0.00003 2.65415 R6 1.83737 -0.00000 -0.00000 -0.00000 -0.00001 1.83737 R7 2.55662 -0.00000 -0.00002 0.00000 -0.00002 2.55661 R8 2.73712 0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53599 -0.00000 0.00001 -0.00001 0.00000 2.53599 R10 2.44832 -0.00000 0.00000 -0.00001 -0.00000 2.44832 R11 2.60506 0.00001 0.00001 0.00001 0.00002 2.60508 R12 2.49863 -0.00000 0.00000 -0.00001 -0.00001 2.49863 R13 2.49711 0.00000 0.00000 0.00000 0.00001 2.49712 R14 2.56001 0.00001 0.00001 0.00001 0.00002 2.56003 R15 2.19120 0.00000 0.00001 0.00000 0.00001 2.19121 R16 2.94590 0.00000 0.00002 0.00002 0.00004 2.94593 R17 2.92690 0.00000 0.00001 -0.00000 0.00000 2.92690 R18 2.90249 -0.00000 -0.00001 -0.00000 -0.00001 2.90248 R19 2.89514 -0.00001 -0.00001 -0.00002 -0.00003 2.89511 R20 2.84765 -0.00000 -0.00000 -0.00001 -0.00002 2.84764 R21 2.06740 -0.00000 -0.00001 -0.00000 -0.00001 2.06739 R22 2.06325 0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63292 -0.00000 -0.00001 -0.00000 -0.00002 2.63291 R25 2.63562 0.00000 0.00001 0.00000 0.00001 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61464 0.00001 -0.00000 0.00001 0.00001 2.61465 R30 2.62735 -0.00000 -0.00001 -0.00001 -0.00002 2.62733 R31 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R32 2.58401 -0.00000 -0.00000 -0.00001 -0.00001 2.58400 R33 2.78860 -0.00000 -0.00001 -0.00001 -0.00002 2.78858 R34 2.61957 -0.00001 0.00001 -0.00001 -0.00001 2.61956 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61754 0.00000 0.00002 0.00000 0.00002 2.61756 R37 2.04673 -0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04169 0.00000 -0.00001 0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64523 -0.00000 0.00001 -0.00001 -0.00000 2.64522 R41 2.64512 -0.00001 0.00001 -0.00002 -0.00001 2.64511 R42 2.04132 0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61829 0.00001 0.00001 0.00001 0.00002 2.61832 R44 2.04964 -0.00000 -0.00001 0.00000 -0.00001 2.04964 R45 2.61920 0.00000 -0.00001 0.00001 0.00000 2.61920 R46 2.04787 0.00000 -0.00000 0.00001 0.00000 2.04788 R47 2.64443 -0.00001 0.00000 -0.00002 -0.00001 2.64441 R48 2.04862 -0.00000 -0.00000 -0.00000 -0.00001 2.04861 R49 2.64350 0.00000 0.00001 -0.00000 0.00001 2.64351 R50 2.04874 -0.00000 -0.00000 -0.00001 -0.00001 2.04873 R51 2.71341 0.00000 -0.00001 0.00001 -0.00000 2.71341 A1 1.56000 -0.00000 -0.00001 -0.00000 -0.00002 1.55998 A2 1.87693 0.00001 -0.00000 0.00004 0.00003 1.87696 A3 2.09645 -0.00000 0.00001 -0.00001 0.00000 2.09645 A4 1.90990 0.00000 -0.00001 0.00001 -0.00000 1.90990 A5 2.26939 0.00000 0.00001 0.00001 0.00003 2.26942 A6 1.95434 -0.00000 -0.00002 0.00000 -0.00002 1.95432 A7 1.79068 0.00000 0.00000 0.00001 0.00002 1.79070 A8 1.78986 -0.00000 -0.00002 0.00002 -0.00000 1.78986 A9 1.87518 -0.00000 0.00003 -0.00001 0.00002 1.87520 A10 1.90157 0.00000 0.00002 -0.00001 0.00001 1.90158 A11 1.93028 -0.00000 -0.00000 -0.00002 -0.00003 1.93025 A12 1.92484 0.00000 -0.00001 0.00002 0.00001 1.92485 A13 1.90868 0.00000 -0.00003 0.00002 -0.00000 1.90868 A14 1.92279 -0.00000 -0.00001 -0.00000 -0.00001 1.92279 A15 1.94295 -0.00000 0.00000 -0.00001 -0.00000 1.94295 A16 1.95815 -0.00000 -0.00001 -0.00002 -0.00003 1.95812 A17 1.85645 0.00000 -0.00004 0.00002 -0.00002 1.85644 A18 1.92452 0.00000 -0.00001 0.00001 0.00001 1.92453 A19 1.90263 -0.00000 0.00002 -0.00001 0.00001 1.90264 A20 1.87593 0.00000 0.00004 -0.00000 0.00004 1.87597 A21 1.93328 0.00000 -0.00002 0.00000 -0.00001 1.93327 A22 1.89787 -0.00000 0.00001 -0.00003 -0.00002 1.89784 A23 1.87904 0.00000 0.00002 0.00002 0.00004 1.87908 A24 1.89659 0.00000 0.00000 0.00000 0.00001 1.89660 A25 1.94773 -0.00000 -0.00000 0.00001 0.00000 1.94774 A26 1.90868 -0.00000 -0.00001 -0.00001 -0.00002 1.90866 A27 2.14700 0.00001 -0.00000 0.00004 0.00004 2.14704 A28 2.10512 -0.00000 0.00001 -0.00003 -0.00002 2.10510 A29 2.03106 -0.00000 -0.00000 -0.00001 -0.00002 2.03104 A30 1.92107 0.00000 0.00001 -0.00000 0.00001 1.92108 A31 1.92885 0.00000 -0.00000 0.00001 0.00000 1.92885 A32 1.91960 0.00000 -0.00001 0.00001 -0.00000 1.91960 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89874 -0.00000 0.00000 -0.00001 -0.00001 1.89873 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00001 -0.00001 0.00000 1.98577 A37 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A38 2.18257 0.00000 -0.00001 0.00001 -0.00000 2.18257 A39 2.08223 0.00000 -0.00001 0.00001 -0.00000 2.08223 A40 2.04184 -0.00000 0.00000 -0.00002 -0.00002 2.04182 A41 2.15910 0.00000 0.00001 0.00001 0.00002 2.15912 A42 2.13231 0.00000 -0.00000 0.00000 0.00000 2.13231 A43 2.05624 0.00000 0.00001 0.00000 0.00001 2.05625 A44 2.09461 -0.00000 -0.00000 -0.00001 -0.00001 2.09460 A45 2.00297 0.00000 0.00001 -0.00000 0.00001 2.00298 A46 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A47 2.20907 0.00000 -0.00001 0.00001 -0.00001 2.20907 A48 2.04734 -0.00000 -0.00000 -0.00000 -0.00001 2.04733 A49 2.11257 -0.00000 0.00001 -0.00000 0.00000 2.11258 A50 2.12328 0.00000 -0.00000 0.00001 0.00000 2.12328 A51 2.06779 0.00000 0.00001 0.00001 0.00001 2.06780 A52 2.12117 -0.00000 -0.00000 -0.00000 -0.00000 2.12117 A53 2.09423 -0.00000 -0.00001 -0.00001 -0.00001 2.09421 A54 1.92931 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Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001852 0.000006 NO RMS Displacement 0.000315 0.000004 NO Predicted change in Energy=-9.886575D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749467 -1.720172 2.594652 2 9 0 -3.548557 -0.954597 1.778486 3 9 0 -6.994458 -0.945066 -1.383167 4 8 0 -0.814664 0.222686 -1.278036 5 7 0 -2.097911 2.014371 0.698673 6 7 0 1.549776 -1.063069 0.252815 7 7 0 -1.832980 2.722939 -0.422969 8 7 0 -3.637921 3.568630 0.633948 9 7 0 8.612047 1.019688 -1.665274 10 6 0 -1.509633 -0.228736 -0.144058 11 6 0 -0.881573 -1.592046 0.276851 12 6 0 -1.347251 0.810980 0.992407 13 6 0 -2.997342 -0.431746 -0.467448 14 6 0 -0.813254 -2.562874 -0.906336 15 6 0 0.483047 -1.423834 0.893518 16 6 0 -3.942591 -0.781023 0.494697 17 6 0 -3.470220 -0.266454 -1.769102 18 6 0 2.649720 -0.992494 1.080788 19 6 0 -5.287159 -0.958938 0.221082 20 6 0 -4.810719 -0.435729 -2.096836 21 6 0 -3.181328 2.525135 1.303868 22 6 0 2.404314 -1.311537 2.387596 23 6 0 -5.698426 -0.778865 -1.090413 24 6 0 3.943123 -0.575790 0.505443 25 6 0 -2.783033 3.642495 -0.414358 26 6 0 5.141487 -0.713376 1.215660 27 6 0 3.975174 -0.026819 -0.781745 28 6 0 6.343702 -0.302842 0.662576 29 6 0 5.172785 0.385105 -1.344859 30 6 0 6.363204 0.250464 -0.622604 31 6 0 7.607041 0.675967 -1.200138 32 1 0 -1.539594 -2.010836 1.043984 33 1 0 -0.290234 1.069766 1.080885 34 1 0 -1.704866 0.422672 1.945154 35 1 0 -0.146030 -2.170470 -1.674279 36 1 0 -1.805657 -2.709110 -1.339458 37 1 0 -0.434568 -3.531938 -0.572832 38 1 0 -0.993269 1.173819 -1.371825 39 1 0 -2.753440 -0.004912 -2.537794 40 1 0 -5.985409 -1.226198 1.003742 41 1 0 -5.166689 -0.305088 -3.111372 42 1 0 -3.589172 2.111905 2.215021 43 1 0 3.087530 -1.316738 3.223703 44 1 0 -2.853842 4.391631 -1.189379 45 1 0 5.144264 -1.156821 2.205483 46 1 0 3.046757 0.072293 -1.331840 47 1 0 7.268628 -0.413756 1.217046 48 1 0 5.191326 0.812140 -2.341182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441311 0.000000 3 F 8.740263 4.676577 0.000000 4 O 4.606399 4.266438 6.290036 0.000000 5 N 5.064495 3.476369 6.088390 2.960446 0.000000 6 N 2.560562 5.322822 8.700247 3.096328 4.793230 7 N 5.959556 4.616696 6.404459 2.831850 1.352899 8 N 7.145975 4.666641 5.975662 4.777218 2.188959 9 N 9.352752 12.792090 15.732222 9.468265 11.012758 10 C 3.850772 2.894869 5.668494 1.404517 2.467346 11 C 2.837060 3.126348 6.367229 2.390690 3.829316 12 C 3.656521 2.929323 6.373225 2.405130 1.448420 13 C 5.007502 2.370956 4.132671 2.418557 2.855224 14 C 3.925450 4.156526 6.407180 2.810250 5.017726 15 C 1.747185 4.154177 7.831066 3.018398 4.303553 16 C 5.225632 1.354070 3.587084 3.732819 3.355396 17 C 6.241907 3.614562 3.609669 2.744519 3.629781 18 C 2.536191 6.237536 9.954069 4.363791 5.632695 19 C 6.531016 2.334152 2.342792 4.862798 4.386339 20 C 7.387525 4.108576 2.353181 4.131876 4.601867 21 C 5.927892 3.531098 5.813984 4.191492 1.341989 22 C 1.717083 5.994589 10.133601 5.113953 5.846722 23 C 7.486059 3.589345 1.339039 4.988931 4.895580 24 C 3.984199 7.608508 11.105579 5.143432 6.575740 25 C 7.091607 5.150519 6.302412 4.039247 2.087825 26 C 4.712229 8.711591 12.413248 6.524605 7.753500 27 C 4.967161 8.001380 11.024414 4.821939 6.575747 28 C 6.085821 9.976314 13.509405 7.435346 8.753949 29 C 6.286309 9.360122 12.239796 5.990024 7.726160 30 C 6.763740 10.269392 13.432604 7.207784 8.743432 31 C 8.195623 11.660974 14.692345 8.434254 9.979123 32 H 2.780082 2.385596 6.064855 3.302411 4.078388 33 H 3.340093 3.898892 7.421436 2.560680 2.075105 34 H 3.322255 2.307345 6.397515 3.349837 2.059541 35 H 4.385026 4.997712 6.963285 2.516203 5.191690 36 H 4.794151 3.979647 5.480640 3.095362 5.152734 37 H 3.836326 4.676357 7.097937 3.839138 5.928320 38 H 5.210111 4.580841 6.364280 0.972292 2.492734 39 H 6.446276 4.490477 4.494806 2.323283 3.870650 40 H 6.937836 2.571429 2.606635 5.834585 5.070207 41 H 8.340389 5.191428 2.595574 4.751820 5.414216 42 H 5.801097 3.097684 5.821340 4.844429 2.129010 43 H 2.454588 6.801282 11.090891 6.153259 6.660395 44 H 8.040949 6.154105 6.757410 4.641790 3.128504 45 H 4.447815 8.705651 12.659850 7.038946 8.048356 46 H 4.889562 7.363885 10.092753 3.864723 5.861933 47 H 6.789992 10.845239 14.507895 8.483519 9.690024 48 H 7.106700 9.822351 12.349044 6.127777 7.988683 6 7 8 9 10 6 N 0.000000 7 N 5.121873 0.000000 8 N 6.964919 2.256120 0.000000 9 N 7.608719 10.655654 12.721841 0.000000 10 C 3.195872 2.982404 4.422092 10.311210 0.000000 11 C 2.488343 4.473703 5.861531 10.036026 1.558922 12 C 3.528714 2.427923 3.602818 10.309919 1.548849 13 C 4.646894 3.362999 4.198384 11.760924 1.535927 14 C 3.029349 5.404933 6.924345 10.111727 2.552295 15 C 1.295593 4.928777 6.478770 8.865599 2.544719 16 C 5.504921 4.191697 4.362533 12.865728 2.575328 17 C 5.470202 3.664575 4.528868 12.150972 2.546781 18 C 1.378549 6.013346 7.780614 6.865790 4.402703 19 C 6.837802 5.089438 4.836250 14.165494 3.864742 20 C 6.809575 4.652520 4.986734 13.508335 3.841010 21 C 6.030196 2.199803 1.321420 12.254218 3.531977 22 C 2.312847 6.490834 7.962407 7.771506 4.785469 23 C 7.377090 5.258307 5.110754 14.434503 4.329459 24 C 2.455478 6.716168 8.640888 5.390400 5.502257 25 C 6.431228 1.322217 1.354708 11.759751 4.084243 26 C 3.734936 7.945851 9.785294 4.831985 6.805961 27 C 2.833140 6.436189 8.537602 4.834914 5.525442 28 C 4.871096 8.785892 10.706163 3.509040 7.895000 29 C 4.216155 7.442855 9.574917 3.511963 6.817142 30 C 5.065650 8.563318 10.611863 2.595412 7.901910 31 C 6.467286 9.690618 11.755022 1.159539 9.222122 32 H 3.326922 4.964540 5.975077 10.935262 2.142014 33 H 2.936039 2.715625 4.201319 9.316357 2.161834 34 H 3.957794 3.303884 3.918293 10.946703 2.197101 35 H 2.795673 5.325133 7.103414 9.321002 2.823353 36 H 4.062477 5.508890 6.830926 11.069717 2.769272 37 H 3.273320 6.411045 7.882630 10.185870 3.500107 38 H 3.756355 2.001303 4.092973 9.611033 1.934219 39 H 5.236875 3.572241 4.859264 11.444885 2.706866 40 H 7.574267 5.905409 5.351432 15.008443 4.727045 41 H 7.550046 5.245005 5.600914 13.917607 4.710079 42 H 6.351339 3.227470 2.150399 12.849878 3.920248 43 H 3.354878 7.336799 8.706626 7.738299 5.801677 44 H 7.157202 2.100971 2.148635 11.960898 4.924164 45 H 4.091704 8.404953 10.095860 5.634312 7.117305 46 H 2.457871 5.627060 7.795744 5.655190 4.718276 47 H 5.835805 9.765642 11.625499 3.488166 8.885083 48 H 4.848311 7.528052 9.716236 3.493030 7.128367 11 12 13 14 15 11 C 0.000000 12 C 2.550179 0.000000 13 C 2.525223 2.529496 0.000000 14 C 1.532026 3.908103 3.082948 0.000000 15 C 1.506905 2.890357 3.866468 2.493447 0.000000 16 C 3.174122 3.085123 1.393274 3.864018 4.489826 17 C 3.555870 3.646066 1.394717 3.616266 4.904834 18 C 3.670941 4.385899 5.882243 4.290331 2.217114 19 C 4.451194 4.387532 2.448524 4.884620 5.827828 20 C 4.733883 4.805551 2.437879 4.682068 6.159750 21 C 4.826471 2.529659 3.451748 6.031634 5.402813 22 C 3.915480 4.530549 6.172779 4.771643 2.436421 23 C 5.072745 5.079220 2.793641 5.203987 6.524000 24 C 4.935860 5.490748 7.009801 5.344599 3.583560 25 C 5.611928 3.472454 4.080219 6.529064 6.168104 26 C 6.158788 6.669124 8.315810 6.586535 4.723303 27 C 5.211386 5.672541 6.991332 5.419975 4.117414 28 C 7.349519 7.778184 9.410031 7.667545 5.971368 29 C 6.572238 6.939383 8.257606 6.686968 5.502384 30 C 7.529319 7.897692 9.386655 7.713424 6.299058 31 C 8.909655 9.219806 10.687226 9.026504 7.716466 32 H 1.094016 2.828834 2.627353 2.153152 2.111466 33 H 2.842780 1.091825 3.461258 4.173568 2.617463 34 H 2.742286 1.089219 2.867259 4.223677 3.049998 35 H 2.163910 4.176505 3.550997 1.090369 2.747141 36 H 2.171225 4.247207 2.714203 1.092632 3.446198 37 H 2.164476 4.705731 4.023693 1.092571 2.726958 38 H 3.221896 2.417963 2.722507 3.769875 3.749545 39 H 3.734314 3.886562 2.127911 3.601270 4.925656 40 H 5.168304 5.065841 3.424048 5.673296 6.472414 41 H 5.612356 5.716181 3.422345 5.377005 7.015002 42 H 4.980648 2.865903 3.743804 6.269143 5.552549 43 H 4.951112 5.401217 7.171713 5.816028 3.496364 44 H 6.468699 4.455454 4.879216 7.253224 7.020892 45 H 6.341904 6.890831 8.599770 6.866761 4.849690 46 H 4.559571 5.025444 6.126366 4.693063 3.709881 47 H 8.288432 8.705390 10.403268 8.628109 6.867972 48 H 7.036640 7.339332 8.491902 7.035942 6.134391 16 17 18 19 20 16 C 0.000000 17 C 2.369113 0.000000 18 C 6.621691 6.789895 0.000000 19 C 1.383612 2.782379 7.983375 0.000000 20 C 2.754798 1.390324 8.128065 2.423528 0.000000 21 C 3.487830 4.161679 6.813560 4.212567 4.794415 22 C 6.644376 7.271897 1.367392 7.998555 8.540133 23 C 2.365487 2.384970 8.628516 1.386213 1.385154 24 C 7.888391 7.760599 1.475653 9.242606 9.133521 25 C 4.662452 4.193738 7.296122 5.277084 4.855322 26 C 9.112894 9.125242 2.510976 10.478843 10.492670 27 C 8.055379 7.514399 2.481609 9.362976 8.893176 28 C 10.298771 10.110760 3.781008 11.657715 11.491437 29 C 9.371974 8.677906 3.761302 10.661569 10.045376 30 C 10.417377 9.913520 4.270415 11.743314 11.291624 31 C 11.763898 11.131828 5.706261 13.074907 12.499628 32 H 2.754733 3.831924 4.311464 3.978430 4.800622 33 H 4.136272 4.474396 3.591135 5.461151 5.727059 34 H 2.925768 4.169780 4.659640 4.208811 5.169221 35 H 4.587908 3.832038 4.098077 5.611722 4.994718 36 H 3.412936 2.986960 5.353013 4.197528 3.843473 37 H 4.584035 4.616235 4.323895 5.549619 5.573132 38 H 4.000476 2.892664 4.896896 5.052079 4.205854 39 H 3.348496 1.083081 6.577507 3.865397 2.147660 40 H 2.151840 3.864705 8.638635 1.082375 3.408566 41 H 3.837794 2.163606 8.896235 3.398130 1.083082 42 H 3.384295 4.641549 7.060280 4.035967 5.155068 43 H 7.560229 8.308747 2.211084 8.903885 9.563819 44 H 5.547777 4.734318 8.026934 6.044752 5.287367 45 H 9.254132 9.528873 2.741294 10.620339 10.868836 46 H 7.274296 6.540409 2.666867 8.539858 7.910957 47 H 11.240468 11.147271 4.657018 12.607021 12.525690 48 H 9.695814 8.747172 4.628860 10.931632 10.082548 21 22 23 24 25 21 C 0.000000 22 C 6.862501 0.000000 23 C 4.794244 8.833724 0.000000 24 C 7.810955 2.540030 9.774838 0.000000 25 C 2.087925 7.700776 5.339006 7.992567 0.000000 26 C 8.931125 3.036996 11.082688 1.399791 9.188503 27 C 7.878945 3.763352 9.707696 1.399732 7.698844 28 C 9.956652 4.417232 12.178359 2.421152 10.001139 29 C 9.021457 4.947145 10.936306 2.420538 8.647049 30 C 9.999175 5.212864 12.114506 2.794992 9.757197 31 C 11.228463 6.624981 13.385217 4.230863 10.833807 32 H 4.830928 4.224775 4.834179 5.692939 5.969343 33 H 3.244418 3.826054 6.113960 4.578242 3.881846 34 H 2.647931 4.482031 5.158185 5.913499 4.134852 35 H 6.334912 4.872458 5.753831 4.900547 6.506286 36 H 6.023037 5.793790 4.352185 6.403373 6.492608 37 H 6.910487 4.664072 5.962843 5.391258 7.550688 38 H 3.711198 5.643918 5.102025 5.563563 3.195991 39 H 4.619804 7.250460 3.371476 7.377747 4.220596 40 H 4.693128 8.503517 2.160544 9.962283 5.997532 41 H 5.607688 9.411253 2.142775 9.805269 5.342201 42 H 1.080415 6.904464 4.871488 8.178131 3.147411 43 H 7.598969 1.079761 9.802750 2.944482 8.502528 44 H 3.131666 8.542195 5.902159 8.587574 1.080221 45 H 9.147961 2.750350 11.338858 2.161128 9.630111 46 H 7.193917 4.020189 8.789823 2.144549 6.897432 47 H 10.855699 5.083084 13.175817 3.404647 10.961321 48 H 9.290967 5.885472 11.076209 3.404062 8.678361 26 27 28 29 30 26 C 0.000000 27 C 2.412732 0.000000 28 C 1.385554 2.787863 0.000000 29 C 2.786377 1.386020 2.423657 0.000000 30 C 2.408484 2.409336 1.399363 1.398884 0.000000 31 C 3.720929 3.722825 2.454343 2.455840 1.435873 32 H 6.808062 6.138588 8.075213 7.516856 8.387204 33 H 5.718510 4.781798 6.787352 6.016441 6.916745 34 H 6.978203 6.316714 8.182349 7.624151 8.468576 35 H 6.199411 4.730346 7.146016 5.910099 7.024034 36 H 7.666446 6.397166 8.729853 7.633666 8.717984 37 H 6.498876 5.636960 7.609089 6.883433 7.779379 38 H 6.920391 5.145401 7.755673 6.216351 7.451953 39 H 8.770417 6.954023 9.648271 8.024977 9.319139 40 H 11.140723 10.190176 12.368346 11.515968 12.542479 41 H 11.186975 9.438128 12.113291 10.511977 11.808515 42 H 9.230674 8.412733 10.339395 9.613869 10.515078 43 H 2.935136 4.300629 4.264975 5.302482 5.289635 44 H 9.786246 8.143975 10.491075 8.972356 10.120496 45 H 1.084621 3.401060 2.132720 3.870824 3.385904 46 H 3.390416 1.083690 3.871468 2.148956 3.396112 47 H 2.148139 3.871915 1.084078 3.405010 2.155294 48 H 3.870505 2.148191 3.404956 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793667 0.000000 33 H 8.229526 3.324511 0.000000 34 H 9.832021 2.600265 1.779572 0.000000 35 H 8.272673 3.058833 4.255685 4.717483 0.000000 36 H 10.003852 2.497834 4.736505 4.539481 1.776683 37 H 9.097662 2.479703 4.891962 4.857247 1.774833 38 H 8.616419 4.034431 2.553600 3.474613 3.463173 39 H 10.468643 4.280921 4.507455 4.623759 3.497698 40 H 13.900720 4.514704 6.141044 4.682742 6.493212 41 H 12.953126 5.773421 6.576098 6.171086 5.545441 42 H 11.793236 4.750694 3.640784 2.544985 6.732059 43 H 6.630779 5.161706 4.657935 5.256167 5.930850 44 H 11.101187 6.907007 4.770846 5.186336 7.115375 45 H 4.585046 6.837570 5.979647 7.033716 6.638316 46 H 4.601951 5.569432 4.236945 5.782679 3.916777 47 H 2.672976 8.953512 7.704270 9.041756 8.150027 48 H 2.675109 8.045733 6.467180 8.129073 6.150454 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967135 4.805693 0.000000 39 H 3.105961 4.655980 2.418076 0.000000 40 H 5.015969 6.214006 6.027011 4.947690 0.000000 41 H 4.496170 6.264960 4.757166 2.498573 4.295685 42 H 6.249595 7.041067 4.525945 5.269593 4.283933 43 H 6.834062 5.632580 6.631340 8.308589 9.341019 44 H 7.179258 8.307585 3.721469 4.599771 6.795329 45 H 7.954722 6.669601 7.476519 9.284358 11.194580 46 H 5.593048 5.068155 4.187693 5.924743 9.419185 47 H 9.702938 8.500938 8.802363 10.710174 13.280628 48 H 7.896862 7.324531 6.270541 7.989088 11.843257 41 42 43 44 45 41 H 0.000000 42 H 6.058125 0.000000 43 H 10.454125 7.573070 0.000000 44 H 5.576960 4.162667 9.346693 0.000000 45 H 11.632289 9.325104 2.300543 10.309225 0.000000 46 H 8.412482 7.795884 4.762776 7.313963 4.292191 47 H 13.167541 11.192263 4.724789 11.460674 2.458064 48 H 10.446524 9.977250 6.318705 8.880548 4.954916 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483006 4.298720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832632 0.0629483 0.0598743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0734995666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0313166310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000014 0.000016 -0.000005 Rot= 1.000000 0.000015 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540955 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001170 -0.000001166 -0.000005030 2 9 0.000000325 0.000000044 0.000000448 3 9 -0.000008107 0.000000356 -0.000002559 4 8 0.000001841 -0.000004951 -0.000002037 5 7 -0.000009875 0.000008253 0.000006804 6 7 -0.000002571 0.000000637 0.000005248 7 7 0.000002409 0.000004461 0.000000087 8 7 -0.000001213 -0.000003508 -0.000000584 9 7 -0.000006630 0.000006433 0.000006433 10 6 0.000000039 -0.000002114 0.000001442 11 6 0.000003151 0.000006269 -0.000002381 12 6 0.000000205 -0.000006575 -0.000006764 13 6 -0.000003525 -0.000001919 0.000001387 14 6 -0.000001488 0.000002621 -0.000000209 15 6 -0.000002622 -0.000000535 -0.000001334 16 6 0.000006440 -0.000001839 -0.000001171 17 6 0.000002679 0.000002747 0.000001398 18 6 0.000004200 -0.000003282 0.000000448 19 6 -0.000009554 0.000001006 -0.000006359 20 6 -0.000005206 -0.000001253 -0.000000829 21 6 0.000005492 -0.000003286 -0.000000158 22 6 0.000000404 0.000002466 -0.000001919 23 6 0.000013475 0.000001587 0.000005196 24 6 0.000002275 -0.000002284 -0.000001293 25 6 0.000003874 -0.000002920 0.000005440 26 6 -0.000002046 0.000000404 -0.000005413 27 6 -0.000000363 0.000000188 0.000005422 28 6 -0.000004375 0.000001533 -0.000004887 29 6 0.000002753 0.000000919 0.000001882 30 6 -0.000003834 0.000004703 0.000006941 31 6 0.000012152 -0.000010009 -0.000011618 32 1 0.000000757 -0.000003876 0.000000661 33 1 0.000001195 0.000000264 0.000000697 34 1 -0.000001071 0.000000453 0.000000855 35 1 -0.000000365 0.000000263 -0.000000975 36 1 -0.000001269 0.000000087 -0.000002469 37 1 0.000000627 -0.000000679 -0.000003092 38 1 0.000003647 0.000002750 0.000001901 39 1 -0.000001865 0.000001158 0.000000625 40 1 0.000002037 -0.000000560 -0.000000245 41 1 0.000000389 0.000001878 0.000000840 42 1 -0.000001675 0.000000455 0.000003194 43 1 0.000000717 -0.000001051 -0.000000660 44 1 -0.000001283 0.000000936 0.000002863 45 1 -0.000000352 -0.000002940 0.000002523 46 1 -0.000000927 0.000000740 -0.000001774 47 1 0.000000223 -0.000000575 0.000000538 48 1 0.000000078 0.000001715 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013475 RMS 0.000003754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014492 RMS 0.000002123 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= -7.00D-09 DEPred=-9.89D-09 R= 7.08D-01 Trust test= 7.08D-01 RLast= 1.55D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00143 0.00332 0.00492 0.00634 0.00667 Eigenvalues --- 0.00882 0.01014 0.01270 0.01504 0.01648 Eigenvalues --- 0.01679 0.01780 0.01804 0.02003 0.02090 Eigenvalues --- 0.02099 0.02152 0.02159 0.02183 0.02189 Eigenvalues --- 0.02190 0.02202 0.02213 0.02215 0.02218 Eigenvalues --- 0.02244 0.02253 0.02278 0.02287 0.02295 Eigenvalues --- 0.02364 0.02493 0.02499 0.02519 0.02812 Eigenvalues --- 0.03125 0.03838 0.04747 0.04873 0.05123 Eigenvalues --- 0.05533 0.05633 0.05691 0.05955 0.06490 Eigenvalues --- 0.07414 0.07953 0.08073 0.09315 0.12646 Eigenvalues --- 0.14978 0.15542 0.15927 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16042 0.16079 0.16160 0.16289 0.16960 Eigenvalues --- 0.17593 0.18714 0.20724 0.21978 0.22275 Eigenvalues --- 0.22764 0.23193 0.23502 0.23951 0.24137 Eigenvalues --- 0.24406 0.24613 0.24824 0.24979 0.24995 Eigenvalues --- 0.25081 0.25255 0.25883 0.26258 0.27187 Eigenvalues --- 0.27293 0.28718 0.29090 0.29982 0.30907 Eigenvalues --- 0.31417 0.32683 0.32954 0.34055 0.34512 Eigenvalues --- 0.34568 0.34635 0.34768 0.34893 0.35156 Eigenvalues --- 0.35446 0.35478 0.35491 0.35574 0.35652 Eigenvalues --- 0.35706 0.35759 0.35988 0.36054 0.36285 Eigenvalues --- 0.36662 0.40224 0.40766 0.41974 0.42649 Eigenvalues --- 0.43163 0.43987 0.45091 0.45854 0.46439 Eigenvalues --- 0.46739 0.46897 0.47597 0.47733 0.47753 Eigenvalues --- 0.48340 0.48900 0.49498 0.50198 0.52386 Eigenvalues --- 0.53179 0.53478 0.55155 0.56820 0.61107 Eigenvalues --- 0.62206 0.65563 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.89909240D-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: 1.64251 -0.64251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024402 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00004 -0.00001 0.00003 3.30173 R2 3.24482 0.00000 -0.00001 0.00000 -0.00001 3.24481 R3 2.55882 0.00000 0.00001 0.00000 0.00001 2.55883 R4 2.53042 0.00001 -0.00001 0.00001 -0.00000 2.53042 R5 2.65415 0.00000 -0.00002 0.00000 -0.00001 2.65414 R6 1.83737 0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55661 0.00000 -0.00001 0.00000 -0.00001 2.55660 R8 2.73712 0.00001 -0.00000 0.00001 0.00000 2.73712 R9 2.53599 -0.00000 0.00000 -0.00000 -0.00000 2.53599 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00001 0.00000 0.00001 2.60509 R12 2.49863 -0.00000 -0.00000 -0.00000 -0.00001 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00001 -0.00000 0.00001 2.56004 R15 2.19121 -0.00001 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00002 -0.00001 0.00001 2.94595 R17 2.92690 0.00000 0.00000 0.00000 0.00000 2.92690 R18 2.90248 0.00000 -0.00001 0.00001 0.00000 2.90248 R19 2.89511 0.00000 -0.00002 0.00000 -0.00001 2.89510 R20 2.84764 -0.00000 -0.00001 -0.00000 -0.00001 2.84763 R21 2.06739 0.00000 -0.00001 0.00000 -0.00000 2.06739 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63291 -0.00000 -0.00001 -0.00000 -0.00001 2.63290 R25 2.63563 -0.00000 0.00001 0.00000 0.00001 2.63564 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61465 0.00000 0.00001 0.00001 0.00001 2.61466 R30 2.62733 0.00000 -0.00001 0.00000 -0.00001 2.62732 R31 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R32 2.58400 -0.00000 -0.00001 -0.00000 -0.00001 2.58398 R33 2.78858 -0.00000 -0.00001 -0.00000 -0.00001 2.78857 R34 2.61956 -0.00001 -0.00000 -0.00001 -0.00001 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00001 -0.00000 0.00001 2.61757 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64522 -0.00000 -0.00000 -0.00001 -0.00001 2.64521 R41 2.64511 -0.00000 -0.00001 0.00000 -0.00001 2.64510 R42 2.04132 0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00002 -0.00000 0.00001 2.61833 R44 2.04964 0.00000 -0.00000 0.00001 0.00000 2.04964 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64441 -0.00000 -0.00001 -0.00000 -0.00001 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00001 -0.00000 0.00000 2.64351 R50 2.04873 0.00000 -0.00001 0.00000 -0.00000 2.04873 R51 2.71341 0.00001 -0.00000 0.00001 0.00001 2.71341 A1 1.55998 0.00000 -0.00001 0.00001 -0.00000 1.55998 A2 1.87696 0.00000 0.00002 0.00000 0.00002 1.87698 A3 2.09645 -0.00000 0.00000 -0.00001 -0.00000 2.09645 A4 1.90990 0.00000 -0.00000 0.00001 0.00001 1.90991 A5 2.26942 -0.00000 0.00002 -0.00000 0.00001 2.26943 A6 1.95432 0.00000 -0.00001 0.00001 -0.00000 1.95432 A7 1.79070 -0.00000 0.00001 -0.00001 0.00000 1.79070 A8 1.78986 0.00000 -0.00000 0.00000 0.00000 1.78986 A9 1.87520 -0.00000 0.00001 -0.00002 -0.00001 1.87518 A10 1.90158 0.00000 0.00000 0.00001 0.00001 1.90159 A11 1.93025 0.00000 -0.00002 0.00003 0.00001 1.93026 A12 1.92485 0.00000 0.00001 -0.00001 -0.00000 1.92485 A13 1.90868 0.00000 -0.00000 -0.00000 -0.00000 1.90868 A14 1.92279 -0.00000 -0.00001 -0.00000 -0.00001 1.92278 A15 1.94295 -0.00000 -0.00000 -0.00001 -0.00001 1.94294 A16 1.95812 -0.00000 -0.00002 -0.00001 -0.00002 1.95810 A17 1.85644 0.00000 -0.00001 0.00001 0.00000 1.85644 A18 1.92453 0.00000 0.00000 0.00001 0.00002 1.92455 A19 1.90264 -0.00000 0.00001 -0.00001 0.00000 1.90264 A20 1.87597 -0.00000 0.00002 -0.00001 0.00001 1.87598 A21 1.93327 0.00001 -0.00001 0.00003 0.00002 1.93328 A22 1.89784 -0.00000 -0.00001 0.00000 -0.00001 1.89783 A23 1.87908 -0.00000 0.00002 -0.00002 0.00000 1.87908 A24 1.89660 -0.00000 0.00001 0.00001 0.00002 1.89661 A25 1.94774 -0.00000 0.00000 -0.00001 -0.00001 1.94773 A26 1.90866 0.00000 -0.00001 -0.00000 -0.00001 1.90865 A27 2.14704 -0.00000 0.00002 -0.00001 0.00002 2.14705 A28 2.10510 0.00000 -0.00001 0.00001 -0.00000 2.10510 A29 2.03104 -0.00000 -0.00001 -0.00000 -0.00001 2.03103 A30 1.92108 0.00000 0.00000 0.00000 0.00001 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91960 0.00000 -0.00000 0.00001 0.00001 1.91960 A33 1.90157 -0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89873 -0.00000 -0.00000 -0.00001 -0.00001 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 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A73 2.07493 0.00000 -0.00001 0.00001 -0.00000 2.07493 A74 2.10232 -0.00000 0.00000 -0.00001 -0.00000 2.10231 A75 2.08961 0.00000 -0.00001 0.00000 -0.00000 2.08961 A76 2.10112 -0.00000 0.00000 -0.00001 -0.00000 2.10112 A77 2.09243 -0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 -0.00001 0.00000 -0.00001 2.09085 A79 2.10043 -0.00000 0.00001 -0.00000 0.00001 2.10043 A80 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A81 2.09483 -0.00000 0.00001 -0.00000 0.00000 2.09483 A82 2.09283 0.00000 -0.00001 0.00001 -0.00000 2.09283 A83 2.09552 0.00000 -0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 0.00004 -0.00010 -0.00005 3.14045 A85 3.14104 -0.00001 0.00024 -0.00069 -0.00045 3.14059 D1 0.00690 -0.00000 -0.00002 0.00001 -0.00001 0.00689 D2 -3.13836 0.00000 0.00001 0.00003 0.00004 -3.13832 D3 -0.00595 -0.00000 0.00003 -0.00004 -0.00001 -0.00596 D4 3.12246 -0.00000 -0.00001 -0.00001 -0.00002 3.12244 D5 -2.82767 0.00000 0.00008 0.00007 0.00014 -2.82752 D6 -0.74235 0.00000 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-0.00002 0.00002 -0.00204 D25 3.13375 0.00000 0.00001 0.00002 0.00003 3.13379 D26 0.01560 -0.00000 -0.00001 -0.00005 -0.00006 0.01554 D27 -3.13043 -0.00000 0.00005 -0.00002 0.00002 -3.13041 D28 -0.00835 0.00000 -0.00002 0.00004 0.00002 -0.00833 D29 3.13914 0.00000 0.00001 0.00000 0.00002 3.13916 D30 -0.90218 -0.00000 0.00002 -0.00002 0.00000 -0.90218 D31 1.26401 0.00000 0.00001 -0.00001 0.00000 1.26401 D32 -2.97264 -0.00000 0.00002 -0.00002 0.00001 -2.97264 D33 -2.97257 -0.00000 0.00001 -0.00001 -0.00000 -2.97257 D34 -0.80638 0.00000 -0.00000 -0.00000 -0.00001 -0.80639 D35 1.24015 -0.00000 0.00001 -0.00001 -0.00000 1.24015 D36 1.19359 0.00000 0.00001 -0.00000 0.00001 1.19360 D37 -2.92340 0.00000 0.00000 0.00001 0.00001 -2.92339 D38 -0.87687 0.00000 0.00001 -0.00000 0.00001 -0.87686 D39 1.23729 0.00000 -0.00006 0.00002 -0.00005 1.23725 D40 -0.84647 0.00000 -0.00004 -0.00001 -0.00005 -0.84652 D41 -2.95249 0.00000 -0.00004 -0.00000 -0.00004 -2.95253 D42 -2.99170 0.00000 -0.00004 -0.00001 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-0.00000 -0.00000 -0.00000 -0.00001 -3.13865 D115 -3.14130 0.00000 0.00000 0.00001 0.00001 -3.14129 D116 0.00176 0.00000 -0.00000 0.00000 0.00000 0.00176 D117 -0.00211 0.00000 -0.00000 0.00001 0.00001 -0.00210 D118 -3.14048 0.00000 0.00000 0.00003 0.00003 -3.14046 D119 3.13270 0.00000 -0.00002 0.00001 -0.00001 3.13269 D120 -0.00567 0.00000 -0.00002 0.00002 0.00000 -0.00567 D121 0.00380 -0.00000 0.00001 -0.00001 -0.00001 0.00379 D122 -3.14102 -0.00000 0.00000 -0.00003 -0.00002 -3.14104 D123 -3.13925 -0.00000 0.00001 -0.00001 0.00001 -3.13925 D124 -0.00089 -0.00000 0.00001 -0.00002 -0.00001 -0.00090 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001429 0.000006 NO RMS Displacement 0.000244 0.000004 NO Predicted change in Energy=-6.024064D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749421 -1.719853 2.594740 2 9 0 -3.548595 -0.954614 1.778505 3 9 0 -6.994490 -0.945225 -1.383159 4 8 0 -0.814699 0.222598 -1.278055 5 7 0 -2.097914 2.014378 0.698594 6 7 0 1.549767 -1.063109 0.252804 7 7 0 -1.832838 2.722978 -0.422987 8 7 0 -3.637778 3.568773 0.633848 9 7 0 8.612051 1.019916 -1.665094 10 6 0 -1.509664 -0.228782 -0.144067 11 6 0 -0.881580 -1.592077 0.276882 12 6 0 -1.347300 0.810965 0.992374 13 6 0 -2.997374 -0.431823 -0.467440 14 6 0 -0.813253 -2.562923 -0.906278 15 6 0 0.483030 -1.423792 0.893535 16 6 0 -3.942621 -0.781092 0.494700 17 6 0 -3.470261 -0.266568 -1.769100 18 6 0 2.649701 -0.992413 1.080793 19 6 0 -5.287194 -0.959037 0.221097 20 6 0 -4.810753 -0.435878 -2.096827 21 6 0 -3.181290 2.525237 1.303777 22 6 0 2.404263 -1.311230 2.387644 23 6 0 -5.698462 -0.779007 -1.090397 24 6 0 3.943109 -0.575774 0.505432 25 6 0 -2.782816 3.642607 -0.414408 26 6 0 5.141521 -0.713780 1.215478 27 6 0 3.975116 -0.026423 -0.781592 28 6 0 6.343750 -0.303267 0.662393 29 6 0 5.172735 0.385479 -1.344710 30 6 0 6.363207 0.250420 -0.622617 31 6 0 7.607059 0.675872 -1.200165 32 1 0 -1.539592 -2.010859 1.044026 33 1 0 -0.290283 1.069737 1.080901 34 1 0 -1.704958 0.422685 1.945115 35 1 0 -0.146108 -2.170489 -1.674274 36 1 0 -1.805671 -2.709254 -1.339341 37 1 0 -0.434464 -3.531951 -0.572782 38 1 0 -0.993193 1.173754 -1.371821 39 1 0 -2.753497 -0.005030 -2.537806 40 1 0 -5.985431 -1.226285 1.003770 41 1 0 -5.166728 -0.305262 -3.111364 42 1 0 -3.589209 2.111982 2.214886 43 1 0 3.087466 -1.316264 3.223763 44 1 0 -2.853526 4.391772 -1.189410 45 1 0 5.144321 -1.157560 2.205153 46 1 0 3.046658 0.072996 -1.331565 47 1 0 7.268716 -0.414512 1.216727 48 1 0 5.191249 0.812804 -2.340907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441258 0.000000 3 F 8.740245 4.676580 0.000000 4 O 4.606314 4.266448 6.290045 0.000000 5 N 5.064303 3.476435 6.088465 2.960448 0.000000 6 N 2.560572 5.322859 8.700264 3.096332 4.793248 7 N 5.959319 4.616825 6.404709 2.831898 1.352895 8 N 7.145781 4.666822 5.975952 4.777241 2.188954 9 N 9.352725 12.792124 15.732303 9.468322 11.012688 10 C 3.850691 2.894885 5.668506 1.404510 2.467364 11 C 2.837068 3.126372 6.367246 2.390680 3.829337 12 C 3.656345 2.929330 6.373234 2.405138 1.448423 13 C 5.007438 2.370955 4.132682 2.418559 2.855269 14 C 3.925538 4.156539 6.407187 2.810222 5.017734 15 C 1.747202 4.154191 7.831071 3.018362 4.303520 16 C 5.225581 1.354076 3.587088 3.732821 3.355468 17 C 6.241863 3.614560 3.609669 2.744525 3.629816 18 C 2.536191 6.237556 9.954079 4.363770 5.632646 19 C 6.530983 2.334152 2.342795 4.862810 4.386423 20 C 7.387484 4.108568 2.353181 4.131879 4.601916 21 C 5.927720 3.531238 5.814141 4.191510 1.341987 22 C 1.717080 5.994560 10.133582 5.113873 5.846551 23 C 7.486029 3.589341 1.339039 4.988944 4.895655 24 C 3.984190 7.608539 11.105600 5.143439 6.575725 25 C 7.091378 5.150701 6.302767 4.039285 2.087820 26 C 4.712227 8.711666 12.413269 6.524651 7.753672 27 C 4.967135 8.001367 11.024443 4.821911 6.575524 28 C 6.085820 9.976395 13.509443 7.435407 8.754112 29 C 6.286286 9.360124 12.239837 5.990020 7.725978 30 C 6.763723 10.269436 13.432648 7.207823 8.743437 31 C 8.195609 11.661029 14.692402 8.434308 9.979148 32 H 2.780104 2.385625 6.064876 3.302402 4.078428 33 H 3.339837 3.898878 7.421459 2.560728 2.075098 34 H 3.322116 2.307316 6.397479 3.349839 2.059543 35 H 4.385148 4.997695 6.963214 2.516122 5.191643 36 H 4.794205 3.979637 5.480654 3.095406 5.152793 37 H 3.836466 4.676433 7.098014 3.839092 5.928340 38 H 5.209921 4.580894 6.364414 0.972291 2.492725 39 H 6.446245 4.490483 4.494797 2.323300 3.870670 40 H 6.937797 2.571418 2.606650 5.834591 5.070288 41 H 8.340354 5.191419 2.595566 4.751822 5.414253 42 H 5.800945 3.097755 5.821373 4.844411 2.128998 43 H 2.454590 6.801240 11.090863 6.153158 6.660166 44 H 8.040707 6.154306 6.757859 4.641840 3.128500 45 H 4.447819 8.705745 12.659849 7.038998 8.048656 46 H 4.889527 7.363823 10.092774 3.864625 5.861495 47 H 6.789996 10.845345 14.507932 8.483599 9.690290 48 H 7.106673 9.822331 12.349096 6.127757 7.988381 6 7 8 9 10 6 N 0.000000 7 N 5.121832 0.000000 8 N 6.964922 2.256120 0.000000 9 N 7.608757 10.655465 12.721639 0.000000 10 C 3.195891 2.982470 4.422154 10.311250 0.000000 11 C 2.488340 4.473747 5.861606 10.036075 1.558929 12 C 3.528755 2.427918 3.602823 10.309920 1.548850 13 C 4.646909 3.363166 4.198538 11.760980 1.535928 14 C 3.029320 5.404986 6.924423 10.111819 2.552287 15 C 1.295591 4.928709 6.478750 8.865623 2.544700 16 C 5.504941 4.191878 4.362753 12.865773 2.575335 17 C 5.470215 3.664773 4.529024 12.151054 2.546783 18 C 1.378557 6.013205 7.780525 6.865783 4.402695 19 C 6.837826 5.089661 4.836527 14.165555 3.864757 20 C 6.809581 4.652751 4.986951 13.508419 3.841009 21 C 6.030230 2.199805 1.321421 12.254104 3.532027 22 C 2.312849 6.490571 7.962192 7.771458 4.785403 23 C 7.377108 5.258553 5.111030 14.434583 4.329471 24 C 2.455485 6.716047 8.640811 5.390401 5.502271 25 C 6.431190 1.322213 1.354715 11.759494 4.084318 26 C 3.734899 7.945914 9.785430 4.831974 6.806015 27 C 2.833198 6.435848 8.537275 4.834931 5.525414 28 C 4.871078 8.785943 10.706279 3.509016 7.895064 29 C 4.216201 7.442548 9.574612 3.511987 6.817133 30 C 5.065661 8.563208 10.611780 2.595415 7.901945 31 C 6.467300 9.690527 11.754950 1.159540 9.222168 32 H 3.326920 4.964608 5.975192 10.935299 2.142022 33 H 2.936079 2.715577 4.201281 9.316357 2.161849 34 H 3.957870 3.303878 3.918302 10.946733 2.197097 35 H 2.795695 5.325110 7.103402 9.321165 2.823304 36 H 4.062472 5.509046 6.831084 11.069857 2.769303 37 H 3.273216 6.411085 7.882731 10.185876 3.500110 38 H 3.756275 2.001346 4.093001 9.610951 1.934226 39 H 5.236899 3.572408 4.859363 11.444990 2.706875 40 H 7.574284 5.905620 5.351719 15.008488 4.727054 41 H 7.550050 5.245229 5.601111 13.917705 4.710076 42 H 6.351381 3.227466 2.150414 12.849809 3.920249 43 H 3.354877 7.336461 8.706329 7.738197 5.801594 44 H 7.157142 2.100971 2.148638 11.960565 4.924249 45 H 4.091626 8.405143 10.096162 5.634303 7.117371 46 H 2.457975 5.626491 7.795190 5.655218 4.718187 47 H 5.835769 9.765797 11.625744 3.488126 8.885167 48 H 4.848379 7.527614 9.715773 3.493065 7.128340 11 12 13 14 15 11 C 0.000000 12 C 2.550184 0.000000 13 C 2.525230 2.529491 0.000000 14 C 1.532018 3.908096 3.082945 0.000000 15 C 1.506898 2.890332 3.866454 2.493452 0.000000 16 C 3.174132 3.085129 1.393268 3.864015 4.489824 17 C 3.555880 3.646064 1.394722 3.616269 4.904825 18 C 3.670942 4.385887 5.882239 4.290339 2.217118 19 C 4.451211 4.387544 2.448533 4.884626 5.827834 20 C 4.733887 4.805548 2.437881 4.682065 6.159739 21 C 4.826537 2.529668 3.451846 6.031693 5.402812 22 C 3.915477 4.530422 6.172726 4.771695 2.436425 23 C 5.072759 5.079228 2.793652 5.203991 6.524001 24 C 4.935863 5.490773 7.009815 5.344593 3.583561 25 C 5.611995 3.472453 4.080419 6.529144 6.168052 26 C 6.158743 6.669289 8.315847 6.586389 4.723272 27 C 5.211443 5.672415 6.991327 5.420135 4.117445 28 C 7.349493 7.778345 9.410082 7.667430 5.971352 29 C 6.572292 6.939298 8.257618 6.687103 5.502411 30 C 7.529332 7.897741 9.386693 7.713426 6.299062 31 C 8.909673 9.219871 10.687276 9.026507 7.716473 32 H 1.094014 2.828840 2.627359 2.153145 2.111467 33 H 2.842769 1.091826 3.461269 4.173560 2.617405 34 H 2.742302 1.089219 2.867219 4.223676 3.050015 35 H 2.163907 4.176475 3.550933 1.090369 2.747183 36 H 2.171222 4.247228 2.714233 1.092633 3.446201 37 H 2.164475 4.705731 4.023729 1.092572 2.726942 38 H 3.221879 2.417938 2.722594 3.769863 3.749442 39 H 3.734335 3.886568 2.127920 3.601284 4.925657 40 H 5.168313 5.065845 3.424050 5.673298 6.472415 41 H 5.612361 5.716175 3.422345 5.377004 7.014991 42 H 4.980679 2.865892 3.743806 6.269158 5.552549 43 H 4.951112 5.401051 7.171645 5.816099 3.496371 44 H 6.468774 4.455454 4.879446 7.253321 7.020830 45 H 6.341807 6.891086 8.599804 6.866494 4.849624 46 H 4.559674 5.025153 6.126326 4.693384 3.709937 47 H 8.288383 8.705622 10.403332 8.627922 6.867942 48 H 7.036727 7.339168 8.491908 7.036174 6.134436 16 17 18 19 20 16 C 0.000000 17 C 2.369103 0.000000 18 C 6.621697 6.789895 0.000000 19 C 1.383618 2.782380 7.983388 0.000000 20 C 2.754784 1.390320 8.128061 2.423523 0.000000 21 C 3.487985 4.161761 6.813519 4.212742 4.794524 22 C 6.644338 7.271855 1.367386 7.998529 8.540093 23 C 2.365484 2.384976 8.628524 1.386207 1.385159 24 C 7.888410 7.760616 1.475648 9.242631 9.133533 25 C 4.662696 4.193974 7.295976 5.277395 4.855626 26 C 9.112941 9.125267 2.510965 10.478885 10.492681 27 C 8.055372 7.514419 2.481601 9.362988 8.893199 28 C 10.298829 10.110803 3.781003 11.657771 11.491468 29 C 9.371981 8.677941 3.761297 10.661593 10.045414 30 C 10.417413 9.913566 4.270406 11.743358 11.291664 31 C 11.763946 11.131887 5.706255 13.074964 12.499682 32 H 2.754748 3.831933 4.311468 3.978450 4.800627 33 H 4.136275 4.474425 3.591096 5.461163 5.727083 34 H 2.925734 4.169743 4.659679 4.208777 5.169177 35 H 4.587852 3.831958 4.098146 5.611667 4.994631 36 H 3.412928 2.987017 5.353029 4.197526 3.843507 37 H 4.584093 4.616271 4.323845 5.549695 5.573175 38 H 4.000556 2.892789 4.896761 5.052190 4.205985 39 H 3.348490 1.083081 6.577517 3.865397 2.147649 40 H 2.151841 3.864705 8.638642 1.082374 3.408565 41 H 3.837780 2.163601 8.896230 3.398122 1.083081 42 H 3.384348 4.641529 7.060271 4.036026 5.155058 43 H 7.560180 8.308690 2.211071 8.903850 9.563766 44 H 5.548051 4.734611 8.026753 6.045116 5.287755 45 H 9.254182 9.528881 2.741275 10.620376 10.868824 46 H 7.274252 6.540411 2.666860 8.539844 7.910973 47 H 11.240542 11.147317 4.657011 12.607087 12.525720 48 H 9.695811 8.747215 4.628856 10.931653 10.082600 21 22 23 24 25 21 C 0.000000 22 C 6.862336 0.000000 23 C 4.794398 8.833696 0.000000 24 C 7.810934 2.540014 9.774859 0.000000 25 C 2.087931 7.700505 5.339346 7.992428 0.000000 26 C 8.931305 3.037022 11.082714 1.399787 9.188566 27 C 7.878698 3.763292 9.707722 1.399729 7.698457 28 C 9.956817 4.417244 12.178402 2.421151 10.001181 29 C 9.021241 4.947093 10.936344 2.420539 8.646683 30 C 9.999160 5.212836 12.114553 2.794988 9.757049 31 C 11.228462 6.624956 13.385276 4.230863 10.833671 32 H 4.831026 4.224782 4.834193 5.692940 5.969448 33 H 3.244391 3.825855 6.113983 4.578262 3.881794 34 H 2.647942 4.481963 5.158146 5.913567 4.134855 35 H 6.334901 4.872566 5.753762 4.900605 6.506272 36 H 6.023147 5.793827 4.352201 6.403389 6.492800 37 H 6.910575 4.664128 5.962910 5.391167 7.550769 38 H 3.711213 5.643708 5.102159 5.563453 3.196033 39 H 4.619851 7.250428 3.371477 7.377776 4.220774 40 H 4.693307 8.503487 2.160543 9.962300 5.997840 41 H 5.607777 9.411215 2.142775 9.805280 5.342497 42 H 1.080415 6.904342 4.871515 8.178147 3.147423 43 H 7.598736 1.079762 9.802712 2.944448 8.502170 44 H 3.131671 8.541891 5.902577 8.587389 1.080221 45 H 9.148293 2.750424 11.338866 2.161119 9.630326 46 H 7.193459 4.020108 8.789835 2.144547 6.896815 47 H 10.855981 5.083114 13.175864 3.404644 10.961482 48 H 9.290617 5.885407 11.076256 3.404063 8.677839 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385561 2.787860 0.000000 29 C 2.786379 1.386021 2.423657 0.000000 30 C 2.408484 2.409334 1.399357 1.398886 0.000000 31 C 3.720933 3.722826 2.454340 2.455842 1.435876 32 H 6.808015 6.138637 8.075184 7.516902 8.387211 33 H 5.718701 4.781640 6.787539 6.016341 6.916804 34 H 6.978409 6.316635 8.182548 7.624106 8.468660 35 H 6.199330 4.730580 7.145964 5.910302 7.024099 36 H 7.666322 6.397356 8.729764 7.633842 8.718023 37 H 6.498582 5.637085 7.608827 6.883517 7.779276 38 H 6.920377 5.145181 7.755666 6.216171 7.451877 39 H 8.770449 6.954062 9.648322 8.025031 9.319200 40 H 11.140760 10.190176 12.368396 11.515981 12.542514 41 H 11.186976 9.438162 12.113313 10.512025 11.808557 42 H 9.230894 8.412531 10.339601 9.613699 10.515104 43 H 2.935189 4.300521 4.264992 5.302378 5.289575 44 H 9.786262 8.143532 10.491065 8.971921 10.120287 45 H 1.084622 3.401052 2.132734 3.870827 3.385908 46 H 3.390412 1.083692 3.871467 2.148958 3.396113 47 H 2.148143 3.871910 1.084077 3.405008 2.155288 48 H 3.870505 2.148196 3.404951 1.084140 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793679 0.000000 33 H 8.229605 3.324486 0.000000 34 H 9.832119 2.600277 1.779565 0.000000 35 H 8.272736 3.058829 4.255684 4.717472 0.000000 36 H 10.003896 2.497797 4.736533 4.539475 1.776681 37 H 9.097553 2.479737 4.891931 4.857273 1.774827 38 H 8.616362 4.034430 2.553575 3.474591 3.463090 39 H 10.468717 4.280939 4.507503 4.623739 3.497624 40 H 13.900767 4.514716 6.141041 4.682700 6.493161 41 H 12.953183 5.773426 6.576125 6.171040 5.545351 42 H 11.793279 4.750754 3.640757 2.544976 6.732019 43 H 6.630721 5.161722 4.657687 5.256065 5.930975 44 H 11.100985 6.907122 4.770790 5.186339 7.115369 45 H 4.585057 6.837472 5.979943 7.034018 6.638118 46 H 4.601955 5.569522 4.236586 5.782454 3.917197 47 H 2.672972 8.953459 7.704538 9.042028 8.149905 48 H 2.675105 8.045810 6.466991 8.128951 6.150757 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967231 4.805652 0.000000 39 H 3.106046 4.656007 2.418206 0.000000 40 H 5.015951 6.214084 6.027111 4.947689 0.000000 41 H 4.496215 6.265001 4.757298 2.498558 4.295683 42 H 6.249628 7.041128 4.525930 5.269558 4.284006 43 H 6.834115 5.632673 6.631090 8.308541 9.340981 44 H 7.179488 8.307675 3.721526 4.600005 6.795692 45 H 7.954468 6.669145 7.476553 9.284369 11.194615 46 H 5.593395 5.068491 4.187324 5.924770 9.419159 47 H 9.702773 8.500573 8.802403 10.710226 13.280690 48 H 7.897145 7.324739 6.270305 7.989155 11.843265 41 42 43 44 45 41 H 0.000000 42 H 6.058100 0.000000 43 H 10.454074 7.572893 0.000000 44 H 5.577360 4.162680 9.346291 0.000000 45 H 11.632260 9.325478 2.300739 10.309398 0.000000 46 H 8.412519 7.795481 4.762638 7.313289 4.292182 47 H 13.167557 11.192588 4.724849 11.460787 2.458081 48 H 10.446595 9.976951 6.318574 8.879941 4.954917 46 47 48 46 H 0.000000 47 H 4.955525 0.000000 48 H 2.483014 4.298713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832607 0.0629484 0.0598743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0685531861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0263706365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000005 0.000024 0.000004 Rot= 1.000000 0.000011 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3607 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004017 -0.000001967 -0.000010013 2 9 0.000000282 -0.000000582 -0.000002493 3 9 -0.000008030 -0.000000218 -0.000001694 4 8 0.000003435 -0.000001192 -0.000004814 5 7 -0.000000755 0.000008397 0.000012283 6 7 0.000002101 -0.000000890 0.000005771 7 7 0.000001883 -0.000000208 -0.000005496 8 7 0.000003968 -0.000000232 0.000000438 9 7 -0.000006949 -0.000008286 -0.000000950 10 6 -0.000002475 -0.000003224 0.000007362 11 6 -0.000000189 0.000010744 -0.000002449 12 6 0.000000377 -0.000005188 -0.000005773 13 6 -0.000003194 -0.000000192 -0.000005734 14 6 -0.000000764 -0.000001130 -0.000003289 15 6 0.000000634 -0.000000847 0.000006244 16 6 0.000003173 -0.000002196 0.000007171 17 6 0.000003945 0.000001965 0.000002235 18 6 -0.000002791 -0.000001521 -0.000003708 19 6 -0.000004806 0.000000985 -0.000004647 20 6 -0.000008768 -0.000001406 0.000000083 21 6 0.000000032 -0.000010106 -0.000007334 22 6 0.000003572 0.000000059 0.000001582 23 6 0.000014974 0.000003459 0.000000166 24 6 0.000002773 -0.000001485 -0.000001159 25 6 -0.000002564 -0.000001664 0.000009724 26 6 0.000002759 0.000002746 -0.000004460 27 6 -0.000001019 0.000002928 -0.000000265 28 6 -0.000008206 -0.000003079 -0.000000479 29 6 0.000002012 -0.000002847 0.000004852 30 6 -0.000002091 -0.000005192 -0.000005159 31 6 0.000010207 0.000017699 0.000004582 32 1 0.000000653 -0.000004144 0.000002228 33 1 0.000000873 -0.000000327 -0.000000473 34 1 -0.000001680 0.000000133 0.000000853 35 1 0.000000028 0.000000557 -0.000000737 36 1 -0.000000671 0.000000564 -0.000001840 37 1 -0.000000254 -0.000000063 -0.000002654 38 1 0.000001753 0.000002554 0.000001590 39 1 -0.000000005 0.000001664 0.000001241 40 1 0.000001544 -0.000000695 0.000000209 41 1 0.000000428 0.000001771 0.000000334 42 1 -0.000002688 0.000003169 0.000003171 43 1 0.000000839 -0.000000802 -0.000000744 44 1 -0.000000941 0.000001040 0.000002983 45 1 -0.000000074 -0.000002565 0.000002556 46 1 -0.000000017 0.000000819 -0.000001264 47 1 0.000001283 -0.000001073 0.000001038 48 1 -0.000000579 0.000002067 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017699 RMS 0.000004208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014187 RMS 0.000002044 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= -2.15D-09 DEPred=-6.02D-09 R= 3.57D-01 Trust test= 3.57D-01 RLast= 1.28D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00127 0.00325 0.00472 0.00575 0.00671 Eigenvalues --- 0.00837 0.01020 0.01275 0.01505 0.01658 Eigenvalues --- 0.01744 0.01790 0.01806 0.02033 0.02091 Eigenvalues --- 0.02100 0.02152 0.02159 0.02182 0.02189 Eigenvalues --- 0.02190 0.02209 0.02213 0.02216 0.02218 Eigenvalues --- 0.02248 0.02263 0.02278 0.02287 0.02296 Eigenvalues --- 0.02446 0.02494 0.02500 0.02599 0.02815 Eigenvalues --- 0.03787 0.04063 0.04874 0.05071 0.05499 Eigenvalues --- 0.05632 0.05691 0.05922 0.06109 0.06571 Eigenvalues --- 0.07430 0.07977 0.08088 0.09289 0.12683 Eigenvalues --- 0.14921 0.15684 0.15927 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16048 0.16079 0.16245 0.16454 0.16974 Eigenvalues --- 0.17500 0.18815 0.20525 0.21986 0.22333 Eigenvalues --- 0.22778 0.23359 0.23605 0.24088 0.24166 Eigenvalues --- 0.24366 0.24698 0.24828 0.24969 0.24998 Eigenvalues --- 0.25029 0.25267 0.25890 0.26349 0.27097 Eigenvalues --- 0.27306 0.29063 0.29444 0.30007 0.30938 Eigenvalues --- 0.31423 0.32722 0.33355 0.34085 0.34514 Eigenvalues --- 0.34562 0.34635 0.34810 0.34925 0.35149 Eigenvalues --- 0.35471 0.35489 0.35526 0.35566 0.35643 Eigenvalues --- 0.35728 0.35849 0.36006 0.36088 0.36377 Eigenvalues --- 0.36754 0.40203 0.40448 0.41968 0.42640 Eigenvalues --- 0.43135 0.44194 0.45333 0.46132 0.46546 Eigenvalues --- 0.46750 0.47049 0.47594 0.47736 0.47930 Eigenvalues --- 0.48496 0.48806 0.49482 0.50151 0.52678 Eigenvalues --- 0.53256 0.53694 0.55256 0.56891 0.60973 Eigenvalues --- 0.62438 0.65501 1.29383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.18329245D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65353 0.34647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016612 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30173 -0.00001 -0.00001 -0.00000 -0.00001 3.30172 R2 3.24481 0.00000 0.00000 0.00000 0.00000 3.24481 R3 2.55883 -0.00000 -0.00000 0.00000 -0.00000 2.55883 R4 2.53042 0.00001 0.00000 0.00001 0.00001 2.53043 R5 2.65414 0.00001 0.00000 0.00000 0.00001 2.65415 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55660 0.00000 0.00000 0.00000 0.00001 2.55661 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53599 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60509 -0.00000 -0.00000 0.00000 -0.00000 2.60509 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56004 -0.00001 -0.00000 0.00000 -0.00000 2.56004 R15 2.19121 -0.00001 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94595 -0.00000 -0.00000 -0.00001 -0.00001 2.94594 R17 2.92690 -0.00000 -0.00000 -0.00000 -0.00001 2.92690 R18 2.90248 0.00000 -0.00000 0.00000 -0.00000 2.90248 R19 2.89510 0.00000 0.00000 -0.00000 0.00000 2.89510 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84762 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00001 -0.00000 2.63289 R25 2.63564 -0.00000 -0.00000 0.00000 -0.00000 2.63564 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00001 0.00000 2.61466 R30 2.62732 0.00000 0.00000 0.00000 0.00000 2.62733 R31 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00001 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61757 -0.00000 -0.00000 -0.00000 -0.00001 2.61757 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61833 -0.00001 -0.00000 -0.00000 -0.00001 2.61833 R44 2.04964 0.00000 -0.00000 0.00001 0.00000 2.04964 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00001 -0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R51 2.71341 0.00000 -0.00000 0.00001 0.00001 2.71342 A1 1.55998 0.00000 0.00000 0.00000 0.00000 1.55998 A2 1.87698 0.00000 -0.00001 0.00002 0.00001 1.87699 A3 2.09645 -0.00000 0.00000 -0.00002 -0.00001 2.09644 A4 1.90991 0.00000 -0.00000 0.00001 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00001 0.00001 1.95433 A7 1.79070 -0.00000 -0.00000 -0.00001 -0.00001 1.79069 A8 1.78986 0.00000 -0.00000 -0.00000 -0.00000 1.78985 A9 1.87518 -0.00000 0.00000 -0.00001 -0.00001 1.87517 A10 1.90159 0.00000 -0.00000 0.00001 0.00001 1.90160 A11 1.93026 0.00000 -0.00000 0.00001 0.00001 1.93027 A12 1.92485 0.00000 0.00000 -0.00000 -0.00000 1.92485 A13 1.90868 0.00000 0.00000 0.00001 0.00001 1.90869 A14 1.92278 -0.00000 0.00000 -0.00002 -0.00001 1.92276 A15 1.94294 -0.00000 0.00000 -0.00001 -0.00001 1.94293 A16 1.95810 0.00000 0.00001 -0.00000 0.00000 1.95810 A17 1.85644 0.00000 -0.00000 0.00002 0.00002 1.85646 A18 1.92455 0.00000 -0.00001 0.00002 0.00001 1.92456 A19 1.90264 -0.00000 -0.00000 -0.00001 -0.00001 1.90263 A20 1.87598 -0.00000 -0.00000 -0.00001 -0.00001 1.87597 A21 1.93328 0.00000 -0.00001 0.00001 0.00001 1.93329 A22 1.89783 0.00000 0.00000 -0.00001 -0.00000 1.89783 A23 1.87908 -0.00000 -0.00000 -0.00001 -0.00001 1.87907 A24 1.89661 -0.00000 -0.00001 0.00001 0.00001 1.89662 A25 1.94773 -0.00000 0.00000 -0.00001 -0.00000 1.94773 A26 1.90865 0.00000 0.00000 -0.00000 0.00000 1.90865 A27 2.14705 -0.00001 -0.00001 -0.00001 -0.00001 2.14704 A28 2.10510 0.00000 0.00000 0.00001 0.00001 2.10510 A29 2.03103 0.00000 0.00000 0.00000 0.00000 2.03104 A30 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91960 0.00000 -0.00000 0.00001 0.00001 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00001 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00001 -0.00000 2.11483 A38 2.18258 0.00000 -0.00000 0.00001 0.00001 2.18258 A39 2.08223 0.00000 0.00000 -0.00000 -0.00000 2.08223 A40 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 A41 2.15913 -0.00000 -0.00000 0.00000 -0.00000 2.15913 A42 2.13231 -0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 0.00000 0.00000 2.05626 A44 2.09459 0.00000 0.00000 -0.00000 0.00000 2.09459 A45 2.00298 -0.00000 -0.00000 -0.00001 -0.00001 2.00298 A46 2.07105 0.00000 -0.00000 0.00000 -0.00000 2.07105 A47 2.20906 -0.00000 0.00000 0.00000 0.00001 2.20906 A48 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04732 A49 2.11257 -0.00000 0.00000 -0.00001 -0.00001 2.11256 A50 2.12329 0.00000 -0.00000 0.00001 0.00001 2.12330 A51 2.06781 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A54 1.92930 -0.00000 0.00000 -0.00000 0.00000 1.92930 A55 2.14062 0.00001 0.00001 0.00001 0.00002 2.14064 A56 2.21325 -0.00001 -0.00001 -0.00001 -0.00002 2.21323 A57 1.92170 -0.00000 -0.00000 0.00000 -0.00000 1.92170 A58 2.11215 0.00000 -0.00000 -0.00000 -0.00001 2.11214 A59 2.24925 0.00000 0.00001 0.00000 0.00001 2.24926 A60 2.06904 -0.00000 -0.00000 0.00000 -0.00000 2.06904 A61 2.08539 -0.00000 0.00000 -0.00001 -0.00000 2.08538 A62 2.12875 0.00000 0.00000 0.00000 0.00001 2.12876 A63 2.12327 -0.00000 0.00000 -0.00000 -0.00000 2.12326 A64 2.08216 0.00000 0.00000 0.00001 0.00001 2.08216 A65 2.07776 0.00000 -0.00000 -0.00000 -0.00001 2.07776 A66 2.00484 0.00000 0.00000 0.00001 0.00001 2.00485 A67 2.12321 -0.00000 -0.00000 0.00000 0.00000 2.12321 A68 2.15512 -0.00000 0.00000 -0.00001 -0.00001 2.15511 A69 2.10733 0.00000 0.00000 0.00000 0.00000 2.10734 A70 2.10064 -0.00000 0.00000 0.00000 0.00001 2.10065 A71 2.07512 -0.00000 -0.00000 -0.00000 -0.00001 2.07512 A72 2.10594 -0.00000 -0.00000 0.00000 0.00000 2.10594 A73 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 A74 2.10231 -0.00000 0.00000 -0.00001 -0.00001 2.10231 A75 2.08961 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10112 -0.00000 0.00000 -0.00001 -0.00001 2.10111 A77 2.09243 -0.00000 -0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10043 -0.00000 -0.00000 -0.00000 -0.00000 2.10043 A80 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 -0.00000 -0.00000 -0.00001 -0.00001 2.09483 A82 2.09283 0.00000 0.00000 0.00001 0.00001 2.09283 A83 2.09552 0.00000 0.00000 -0.00000 0.00000 2.09552 A84 3.14045 0.00000 0.00002 0.00002 0.00004 3.14048 A85 3.14059 0.00001 0.00016 0.00006 0.00022 3.14080 D1 0.00689 0.00000 0.00000 0.00003 0.00003 0.00692 D2 -3.13832 0.00000 -0.00001 0.00003 0.00001 -3.13831 D3 -0.00596 -0.00000 0.00000 -0.00004 -0.00003 -0.00599 D4 3.12244 -0.00000 0.00001 -0.00000 0.00001 3.12244 D5 -2.82752 0.00000 -0.00005 0.00019 0.00014 -2.82738 D6 -0.74221 0.00000 -0.00005 0.00019 0.00014 -0.74206 D7 1.37364 0.00000 -0.00005 0.00019 0.00014 1.37378 D8 3.03563 0.00000 -0.00003 -0.00003 -0.00006 3.03557 D9 0.01175 0.00000 0.00002 0.00004 0.00006 0.01181 D10 -1.03333 -0.00000 0.00004 -0.00015 -0.00011 -1.03344 D11 1.04971 0.00000 0.00003 -0.00013 -0.00010 1.04961 D12 3.11586 0.00000 0.00004 -0.00014 -0.00011 3.11576 D13 1.96311 -0.00000 -0.00002 -0.00024 -0.00026 1.96285 D14 -2.23703 -0.00000 -0.00003 -0.00022 -0.00025 -2.23729 D15 -0.17088 -0.00000 -0.00002 -0.00023 -0.00026 -0.17114 D16 -0.01806 -0.00000 -0.00003 -0.00003 -0.00006 -0.01812 D17 3.12767 0.00000 0.00000 -0.00000 -0.00000 3.12767 D18 -3.02660 -0.00000 0.00003 0.00005 0.00008 -3.02652 D19 0.11914 0.00000 0.00006 0.00008 0.00014 0.11928 D20 -0.00572 -0.00000 -0.00001 -0.00000 -0.00001 -0.00573 D21 3.13965 0.00000 0.00001 -0.00001 -0.00000 3.13965 D22 0.00095 -0.00000 0.00001 -0.00003 -0.00001 0.00094 D23 -3.12672 -0.00000 -0.00000 -0.00001 -0.00002 -3.12673 D24 -0.00204 -0.00000 -0.00001 -0.00003 -0.00004 -0.00208 D25 3.13379 -0.00000 -0.00001 -0.00001 -0.00002 3.13377 D26 0.01554 0.00000 0.00002 0.00001 0.00003 0.01557 D27 -3.13041 -0.00000 -0.00001 -0.00002 -0.00003 -3.13044 D28 -0.00833 -0.00000 -0.00001 0.00001 0.00001 -0.00832 D29 3.13916 -0.00000 -0.00001 -0.00001 -0.00002 3.13914 D30 -0.90218 -0.00000 -0.00000 -0.00003 -0.00003 -0.90221 D31 1.26401 0.00000 -0.00000 -0.00002 -0.00002 1.26399 D32 -2.97264 -0.00000 -0.00000 -0.00002 -0.00002 -2.97266 D33 -2.97257 -0.00000 0.00000 -0.00004 -0.00004 -2.97261 D34 -0.80639 -0.00000 0.00000 -0.00003 -0.00003 -0.80641 D35 1.24015 -0.00000 0.00000 -0.00003 -0.00003 1.24012 D36 1.19360 0.00000 -0.00000 -0.00002 -0.00002 1.19358 D37 -2.92339 0.00000 -0.00000 -0.00001 -0.00001 -2.92341 D38 -0.87686 0.00000 -0.00000 -0.00001 -0.00001 -0.87687 D39 1.23725 0.00000 0.00002 -0.00002 -0.00001 1.23724 D40 -0.84652 0.00000 0.00002 -0.00003 -0.00001 -0.84653 D41 -2.95253 0.00000 0.00001 -0.00003 -0.00002 -2.95255 D42 -2.99176 0.00000 0.00002 -0.00003 -0.00001 -2.99177 D43 1.20766 -0.00000 0.00002 -0.00004 -0.00002 1.20764 D44 -0.89835 -0.00000 0.00002 -0.00004 -0.00002 -0.89838 D45 -0.88316 0.00000 0.00002 -0.00004 -0.00002 -0.88318 D46 -2.96693 -0.00000 0.00002 -0.00004 -0.00002 -2.96695 D47 1.21024 -0.00000 0.00002 -0.00004 -0.00002 1.21022 D48 -3.05747 -0.00000 0.00001 -0.00007 -0.00007 -3.05754 D49 0.08119 -0.00000 0.00001 -0.00010 -0.00010 0.08110 D50 1.16404 0.00000 0.00000 -0.00007 -0.00006 1.16398 D51 -1.98048 -0.00000 0.00000 -0.00010 -0.00009 -1.98057 D52 -0.95422 -0.00000 0.00000 -0.00006 -0.00006 -0.95427 D53 2.18445 -0.00000 -0.00000 -0.00009 -0.00009 2.18436 D54 1.11747 0.00000 0.00003 -0.00002 0.00001 1.11748 D55 -0.98374 0.00000 0.00003 -0.00002 0.00001 -0.98373 D56 -3.07392 0.00000 0.00003 -0.00002 0.00001 -3.07391 D57 -1.06757 -0.00000 0.00002 -0.00002 0.00000 -1.06757 D58 3.11440 -0.00000 0.00002 -0.00002 0.00000 3.11441 D59 1.02422 -0.00000 0.00002 -0.00002 0.00000 1.02423 D60 -3.12317 0.00000 0.00003 -0.00001 0.00002 -3.12316 D61 1.05880 0.00000 0.00003 -0.00001 0.00002 1.05882 D62 -1.03138 0.00000 0.00003 -0.00001 0.00002 -1.03136 D63 1.92803 0.00000 0.00005 -0.00004 0.00001 1.92804 D64 -1.21760 0.00000 0.00003 -0.00004 -0.00001 -1.21761 D65 -2.17877 -0.00000 0.00005 -0.00005 0.00001 -2.17876 D66 0.95878 -0.00000 0.00004 -0.00004 -0.00001 0.95878 D67 -0.10680 -0.00000 0.00005 -0.00005 -0.00001 -0.10680 D68 3.03075 -0.00000 0.00003 -0.00005 -0.00002 3.03073 D69 -0.00104 -0.00000 -0.00001 -0.00000 -0.00001 -0.00105 D70 3.13396 -0.00000 -0.00000 -0.00003 -0.00003 3.13393 D71 -3.13982 0.00000 -0.00001 0.00003 0.00002 -3.13980 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13611 0.00000 0.00000 0.00002 0.00002 -3.13609 D74 0.01362 0.00000 0.00000 0.00002 0.00002 0.01364 D75 0.00274 -0.00000 0.00000 -0.00001 -0.00001 0.00274 D76 -3.13071 -0.00000 0.00000 -0.00001 -0.00001 -3.13072 D77 3.13824 -0.00000 0.00000 -0.00002 -0.00001 3.13823 D78 -0.00152 -0.00000 0.00000 -0.00002 -0.00002 -0.00154 D79 0.00310 0.00000 -0.00000 0.00001 0.00001 0.00311 D80 -3.13666 0.00000 -0.00000 0.00000 0.00000 -3.13666 D81 0.00085 0.00000 -0.00000 0.00001 0.00001 0.00086 D82 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D83 3.13413 0.00000 -0.00000 0.00001 0.00001 3.13415 D84 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D85 0.00422 0.00000 -0.00001 0.00004 0.00003 0.00426 D86 -3.12285 0.00000 -0.00001 0.00000 -0.00001 -3.12286 D87 3.13060 0.00000 0.00001 0.00003 0.00004 3.13064 D88 0.00353 0.00000 0.00000 -0.00001 -0.00001 0.00353 D89 -2.93474 0.00000 -0.00017 -0.00006 -0.00022 -2.93496 D90 0.20873 0.00000 -0.00017 -0.00004 -0.00021 0.20852 D91 0.22260 0.00000 -0.00018 -0.00004 -0.00023 0.22237 D92 -2.91712 0.00000 -0.00019 -0.00003 -0.00022 -2.91734 D93 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00204 D96 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D97 3.13991 -0.00000 0.00000 -0.00001 -0.00001 3.13990 D98 -0.00274 -0.00000 0.00000 -0.00001 -0.00001 -0.00275 D99 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13931 0.00000 -0.00000 0.00001 0.00001 3.13932 D101 -3.12966 0.00000 -0.00001 0.00000 -0.00001 -3.12967 D102 0.02635 0.00000 -0.00002 -0.00000 -0.00002 0.02633 D103 0.01006 -0.00000 -0.00001 -0.00001 -0.00002 0.01004 D104 -3.11711 -0.00000 -0.00001 -0.00002 -0.00003 -3.11714 D105 3.13143 -0.00000 0.00001 -0.00000 0.00000 3.13143 D106 -0.00899 -0.00000 0.00001 -0.00001 0.00000 -0.00899 D107 -0.00834 0.00000 0.00000 0.00001 0.00002 -0.00832 D108 3.13442 -0.00000 0.00001 0.00001 0.00001 3.13444 D109 -0.00490 0.00000 0.00001 0.00001 0.00001 -0.00489 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13966 D111 3.12249 0.00000 0.00001 0.00001 0.00003 3.12251 D112 -0.01227 -0.00000 0.00001 0.00000 0.00001 -0.01226 D113 0.00149 -0.00000 -0.00000 -0.00001 -0.00001 0.00148 D114 -3.13865 0.00000 0.00000 -0.00000 0.00000 -3.13865 D115 -3.14129 -0.00000 -0.00000 -0.00000 -0.00001 -3.14130 D116 0.00176 0.00000 -0.00000 0.00000 0.00000 0.00176 D117 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D118 -3.14046 -0.00000 -0.00001 -0.00001 -0.00002 -3.14047 D119 3.13269 0.00000 0.00000 0.00001 0.00001 3.13270 D120 -0.00567 -0.00000 -0.00000 0.00000 0.00000 -0.00567 D121 0.00379 0.00000 0.00000 0.00000 0.00000 0.00380 D122 -3.14104 0.00000 0.00001 0.00001 0.00001 -3.14103 D123 -3.13925 -0.00000 -0.00000 -0.00000 -0.00001 -3.13926 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000847 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-3.916432D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749441 -1.719883 2.594714 2 9 0 -3.548538 -0.954807 1.778474 3 9 0 -6.994501 -0.945129 -1.383124 4 8 0 -0.814677 0.222636 -1.278019 5 7 0 -2.097943 2.014369 0.698656 6 7 0 1.549783 -1.063089 0.252802 7 7 0 -1.832740 2.723060 -0.422842 8 7 0 -3.637938 3.568626 0.633746 9 7 0 8.612093 1.019705 -1.665236 10 6 0 -1.509660 -0.228770 -0.144048 11 6 0 -0.881567 -1.592061 0.276876 12 6 0 -1.347332 0.810949 0.992420 13 6 0 -2.997367 -0.431812 -0.467434 14 6 0 -0.813257 -2.562887 -0.906306 15 6 0 0.483046 -1.423781 0.893525 16 6 0 -3.942592 -0.781179 0.494692 17 6 0 -3.470278 -0.266427 -1.769067 18 6 0 2.649719 -0.992400 1.080787 19 6 0 -5.287172 -0.959097 0.221097 20 6 0 -4.810778 -0.435712 -2.096786 21 6 0 -3.181492 2.525065 1.303663 22 6 0 2.404277 -1.311220 2.387637 23 6 0 -5.698461 -0.778939 -1.090371 24 6 0 3.943130 -0.575771 0.505420 25 6 0 -2.782787 3.642617 -0.414342 26 6 0 5.141508 -0.713543 1.215567 27 6 0 3.975178 -0.026658 -0.781704 28 6 0 6.343739 -0.303053 0.662475 29 6 0 5.172802 0.385221 -1.344827 30 6 0 6.363240 0.250391 -0.622639 31 6 0 7.607097 0.675837 -1.200190 32 1 0 -1.539560 -2.010873 1.044022 33 1 0 -0.290319 1.069728 1.080988 34 1 0 -1.705022 0.422645 1.945141 35 1 0 -0.146120 -2.170443 -1.674303 36 1 0 -1.805681 -2.709203 -1.339360 37 1 0 -0.434470 -3.531925 -0.572837 38 1 0 -0.993064 1.173819 -1.371707 39 1 0 -2.753531 -0.004801 -2.537759 40 1 0 -5.985388 -1.226421 1.003761 41 1 0 -5.166772 -0.304993 -3.111303 42 1 0 -3.589545 2.111723 2.214674 43 1 0 3.087473 -1.316271 3.223761 44 1 0 -2.853426 4.391842 -1.189293 45 1 0 5.144286 -1.157112 2.205339 46 1 0 3.046749 0.072596 -1.331757 47 1 0 7.268675 -0.414116 1.216897 48 1 0 5.191341 0.812364 -2.341104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441196 0.000000 3 F 8.740256 4.676586 0.000000 4 O 4.606290 4.266441 6.290067 0.000000 5 N 5.064313 3.476527 6.088408 2.960460 0.000000 6 N 2.560563 5.322808 8.700285 3.096316 4.793270 7 N 5.959282 4.616975 6.404805 2.831943 1.352898 8 N 7.145825 4.666887 5.975639 4.777164 2.188953 9 N 9.352743 12.792137 15.732321 9.468328 11.012819 10 C 3.850685 2.894865 5.668506 1.404514 2.467367 11 C 2.837058 3.126280 6.367267 2.390669 3.829334 12 C 3.656353 2.929349 6.373189 2.405146 1.448424 13 C 5.007439 2.370952 4.132682 2.418571 2.855264 14 C 3.925534 4.156408 6.407205 2.810215 5.017727 15 C 1.747194 4.154124 7.831088 3.018340 4.303527 16 C 5.225556 1.354075 3.587091 3.732828 3.355506 17 C 6.241887 3.614559 3.609672 2.744545 3.629737 18 C 2.536191 6.237514 9.954099 4.363751 5.632671 19 C 6.530968 2.334156 2.342796 4.862823 4.386427 20 C 7.387510 4.108570 2.353182 4.131903 4.601833 21 C 5.927785 3.531243 5.813786 4.191429 1.341985 22 C 1.717081 5.994507 10.133592 5.113845 5.846552 23 C 7.486032 3.589341 1.339046 4.988959 4.895602 24 C 3.984193 7.608511 11.105620 5.143427 6.575768 25 C 7.091366 5.150837 6.302736 4.039265 2.087815 26 C 4.712221 8.711601 12.413281 6.524611 7.753602 27 C 4.967151 8.001392 11.024479 4.821948 6.575716 28 C 6.085814 9.976342 13.509456 7.435375 8.754070 29 C 6.286301 9.360153 12.239876 5.990059 7.726168 30 C 6.763733 10.269430 13.432678 7.207828 8.743515 31 C 8.195622 11.661031 14.692436 8.434319 9.979232 32 H 2.780080 2.385516 6.064918 3.302407 4.078436 33 H 3.339820 3.898874 7.421425 2.560748 2.075097 34 H 3.322162 2.307315 6.397401 3.349848 2.059538 35 H 4.385150 4.997588 6.963225 2.516116 5.191647 36 H 4.794199 3.979490 5.480668 3.095405 5.152771 37 H 3.836472 4.676283 7.098034 3.839084 5.928339 38 H 5.209831 4.580954 6.364536 0.972290 2.492726 39 H 6.446286 4.490480 4.494799 2.323322 3.870558 40 H 6.937763 2.571418 2.606656 5.834599 5.070310 41 H 8.340391 5.191421 2.595567 4.751847 5.414142 42 H 5.801072 3.097670 5.820844 4.844321 2.129006 43 H 2.454587 6.801188 11.090867 6.153132 6.660169 44 H 8.040681 6.154468 6.757908 4.641837 3.128496 45 H 4.447807 8.705650 12.659864 7.038944 8.048494 46 H 4.889558 7.363892 10.092824 3.864714 5.861818 47 H 6.789980 10.845267 14.507938 8.483551 9.690183 48 H 7.106690 9.822388 12.349140 6.127820 7.988655 6 7 8 9 10 6 N 0.000000 7 N 5.121804 0.000000 8 N 6.964937 2.256125 0.000000 9 N 7.608752 10.655491 12.721854 0.000000 10 C 3.195900 2.982517 4.422075 10.311284 0.000000 11 C 2.488344 4.473768 5.861538 10.036070 1.558923 12 C 3.528786 2.427911 3.602819 10.310036 1.548847 13 C 4.646916 3.363267 4.198385 11.761003 1.535928 14 C 3.029337 5.405027 6.924307 10.111783 2.552276 15 C 1.295590 4.928689 6.478743 8.865624 2.544698 16 C 5.504922 4.192021 4.362677 12.865791 2.575325 17 C 5.470251 3.664817 4.528713 12.151074 2.546787 18 C 1.378556 6.013151 7.780581 6.865792 4.402703 19 C 6.837819 5.089797 4.836375 14.165573 3.864751 20 C 6.809618 4.652810 4.986590 13.508439 3.841014 21 C 6.030268 2.199808 1.321420 12.254351 3.531925 22 C 2.312844 6.490494 7.962248 7.771484 4.785398 23 C 7.377120 5.258650 5.110739 14.434595 4.329465 24 C 2.455484 6.715998 8.640896 5.390408 5.502285 25 C 6.431168 1.322213 1.354713 11.759579 4.084305 26 C 3.734914 7.945738 9.785406 4.831990 6.805998 27 C 2.833183 6.435964 8.537511 4.834923 5.525478 28 C 4.871088 8.785789 10.706288 3.509039 7.895055 29 C 4.216193 7.442659 9.574861 3.511972 6.817196 30 C 5.065668 8.563183 10.611916 2.595417 7.901975 31 C 6.467310 9.690507 11.755100 1.159538 9.222203 32 H 3.326916 4.964651 5.975142 10.935289 2.142031 33 H 2.936116 2.715524 4.201317 9.316501 2.161852 34 H 3.957926 3.303871 3.918305 10.946879 2.197093 35 H 2.795721 5.325150 7.103295 9.321128 2.823299 36 H 4.062489 5.509103 6.830918 11.069822 2.769286 37 H 3.273239 6.411122 7.882631 10.185821 3.500103 38 H 3.756176 2.001387 4.092957 9.610876 1.934238 39 H 5.236957 3.572388 4.859012 11.445013 2.706885 40 H 7.574261 5.905767 5.351627 15.008500 4.727041 41 H 7.550101 5.245255 5.600682 13.917724 4.710082 42 H 6.351462 3.227473 2.150405 12.850142 3.920127 43 H 3.354875 7.336375 8.706409 7.738248 5.801589 44 H 7.157106 2.100972 2.148631 11.960600 4.924256 45 H 4.091661 8.404877 10.096037 5.634320 7.117334 46 H 2.457949 5.626766 7.795542 5.655199 4.718298 47 H 5.835783 9.765571 11.625683 3.488166 8.885139 48 H 4.848361 7.527828 9.716114 3.493040 7.128424 11 12 13 14 15 11 C 0.000000 12 C 2.550176 0.000000 13 C 2.525229 2.529476 0.000000 14 C 1.532021 3.908089 3.082924 0.000000 15 C 1.506898 2.890343 3.866456 2.493462 0.000000 16 C 3.174090 3.085123 1.393267 3.863938 4.489797 17 C 3.555927 3.646018 1.394721 3.616330 4.904858 18 C 3.670947 4.385920 5.882247 4.290358 2.217122 19 C 4.451192 4.387521 2.448532 4.884577 5.827821 20 C 4.733932 4.805499 2.437881 4.682124 6.159773 21 C 4.826456 2.529666 3.451639 6.031563 5.402817 22 C 3.915476 4.530430 6.172726 4.771714 2.436425 23 C 5.072770 5.079182 2.793646 5.203995 6.524009 24 C 4.935867 5.490824 7.009827 5.344606 3.583564 25 C 5.611976 3.472442 4.080421 6.529116 6.168028 26 C 6.158764 6.669251 8.315838 6.586474 4.723285 27 C 5.211434 5.672584 6.991373 5.420064 4.117442 28 C 7.349509 7.778331 9.410077 7.667498 5.971360 29 C 6.572287 6.939461 8.257665 6.687044 5.502411 30 C 7.529342 7.897820 9.386717 7.713437 6.299070 31 C 8.909686 9.219956 10.687305 9.026520 7.716485 32 H 1.094016 2.828833 2.627381 2.153140 2.111460 33 H 2.842761 1.091827 3.461263 4.173570 2.617407 34 H 2.742302 1.089220 2.867188 4.223670 3.050053 35 H 2.163911 4.176485 3.550912 1.090369 2.747198 36 H 2.171224 4.247205 2.714199 1.092635 3.446209 37 H 2.164481 4.705731 4.023711 1.092573 2.726962 38 H 3.221855 2.417908 2.722681 3.769867 3.749360 39 H 3.734409 3.886516 2.127919 3.601403 4.925712 40 H 5.168273 5.065824 3.424046 5.673221 6.472383 41 H 5.612422 5.716117 3.422345 5.377099 7.015039 42 H 4.980584 2.865909 3.743521 6.268992 5.552586 43 H 4.951108 5.401059 7.171643 5.816115 3.496369 44 H 6.468769 4.455445 4.879492 7.253318 7.020801 45 H 6.341849 6.890975 8.599784 6.866648 4.849652 46 H 4.559654 5.025426 6.126404 4.693232 3.709932 47 H 8.288404 8.705558 10.403312 8.628026 6.867951 48 H 7.036710 7.339388 8.491970 7.036061 6.134428 16 17 18 19 20 16 C 0.000000 17 C 2.369104 0.000000 18 C 6.621683 6.789924 0.000000 19 C 1.383620 2.782381 7.983384 0.000000 20 C 2.754787 1.390322 8.128092 2.423523 0.000000 21 C 3.487829 4.161429 6.813609 4.212507 4.794145 22 C 6.644315 7.271876 1.367386 7.998516 8.540115 23 C 2.365482 2.384973 8.628535 1.386205 1.385156 24 C 7.888404 7.760645 1.475648 9.242632 9.133564 25 C 4.662774 4.193870 7.295953 5.277451 4.855526 26 C 9.112909 9.125284 2.510964 10.478866 10.492705 27 C 8.055406 7.514465 2.481606 9.363021 8.893243 28 C 10.298804 10.110820 3.781001 11.657757 11.491491 29 C 9.372019 8.677987 3.761302 10.661631 10.045459 30 C 10.417425 9.913601 4.270413 11.743374 11.291701 31 C 11.763964 11.131924 5.706265 13.074985 12.499722 32 H 2.754718 3.832001 4.311462 3.978446 4.800695 33 H 4.136266 4.474401 3.591128 5.461142 5.727053 34 H 2.925698 4.169686 4.659746 4.208721 5.169107 35 H 4.587788 3.832008 4.098173 5.611623 4.994678 36 H 3.412830 2.987086 5.353047 4.197460 3.843573 37 H 4.584009 4.616338 4.323873 5.549639 5.573241 38 H 4.000647 2.892887 4.896642 5.052298 4.206099 39 H 3.348490 1.083080 6.577564 3.865397 2.147651 40 H 2.151838 3.864705 8.638621 1.082374 3.408566 41 H 3.837782 2.163602 8.896274 3.398122 1.083080 42 H 3.384060 4.641122 7.060432 4.035619 5.154564 43 H 7.560156 8.308706 2.211076 8.903833 9.563784 44 H 5.548174 4.734566 8.026702 6.045235 5.287726 45 H 9.254134 9.528900 2.741279 10.620345 10.868854 46 H 7.274320 6.540475 2.666874 8.539905 7.911028 47 H 11.240499 11.147327 4.657004 12.607058 12.525739 48 H 9.695868 8.747266 4.628860 10.931705 10.082647 21 22 23 24 25 21 C 0.000000 22 C 6.862426 0.000000 23 C 4.794056 8.833698 0.000000 24 C 7.811058 2.540019 9.774871 0.000000 25 C 2.087925 7.700469 5.339319 7.992417 0.000000 26 C 8.931331 3.037006 11.082714 1.399786 9.188427 27 C 7.878958 3.763316 9.707754 1.399728 7.698612 28 C 9.956878 4.417233 12.178404 2.421150 10.001067 29 C 9.021512 4.947114 10.936379 2.420540 8.646840 30 C 9.999335 5.212847 12.114575 2.794994 9.757069 31 C 11.228651 6.624971 13.385302 4.230872 10.833699 32 H 4.830951 4.224768 4.834227 5.692935 5.969455 33 H 3.244452 3.825845 6.113948 4.578323 3.881774 34 H 2.647948 4.482012 5.158070 5.913650 4.134847 35 H 6.334790 4.872591 5.753760 4.900627 6.506242 36 H 6.022955 5.793842 4.352200 6.403404 6.492766 37 H 6.910464 4.664163 5.962917 5.391184 7.550746 38 H 3.711158 5.643581 5.102272 5.563334 3.196032 39 H 4.619512 7.250464 3.371473 7.377819 4.220593 40 H 4.693125 8.503457 2.160546 9.962287 5.997933 41 H 5.607360 9.411249 2.142774 9.805321 5.342340 42 H 1.080416 6.904516 4.871014 8.178347 3.147415 43 H 7.598853 1.079762 9.802709 2.944463 8.502136 44 H 3.131663 8.541826 5.902625 8.587340 1.080221 45 H 9.148226 2.750388 11.338866 2.161124 9.630089 46 H 7.193819 4.020150 8.789885 2.144551 6.897115 47 H 10.855981 5.083090 13.175857 3.404641 10.961292 48 H 9.290964 5.885433 11.076297 3.404063 8.678103 26 27 28 29 30 26 C 0.000000 27 C 2.412722 0.000000 28 C 1.385558 2.787854 0.000000 29 C 2.786374 1.386022 2.423650 0.000000 30 C 2.408484 2.409336 1.399356 1.398884 0.000000 31 C 3.720939 3.722831 2.454347 2.455844 1.435880 32 H 6.808023 6.138625 8.075187 7.516893 8.387212 33 H 5.718646 4.781856 6.787519 6.016546 6.916900 34 H 6.978408 6.316821 8.182569 7.624288 8.468767 35 H 6.199429 4.730502 7.146045 5.910238 7.024116 36 H 7.666404 6.397293 8.729832 7.633789 8.718037 37 H 6.498707 5.636977 7.608924 6.883422 7.779283 38 H 6.920195 5.145160 7.755497 6.216150 7.451780 39 H 8.770485 6.954116 9.648357 8.025084 9.319245 40 H 11.140724 10.190201 12.368366 11.516010 12.542518 41 H 11.187017 9.438207 12.113351 10.512071 11.808602 42 H 9.231014 8.412846 10.339758 9.614030 10.515361 43 H 2.935163 4.300565 4.264981 5.302421 5.289600 44 H 9.786076 8.143655 10.490898 8.972043 10.120260 45 H 1.084624 3.401053 2.132729 3.870825 3.385907 46 H 3.390411 1.083693 3.871462 2.148955 3.396111 47 H 2.148138 3.871905 1.084078 3.405004 2.155290 48 H 3.870501 2.148194 3.404946 1.084140 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793684 0.000000 33 H 8.229709 3.324465 0.000000 34 H 9.832232 2.600269 1.779568 0.000000 35 H 8.272755 3.058828 4.255718 4.717484 0.000000 36 H 10.003913 2.497798 4.736531 4.539443 1.776680 37 H 9.097562 2.479729 4.891945 4.857276 1.774825 38 H 8.616274 4.034435 2.553507 3.474569 3.463087 39 H 10.468762 4.281028 4.507477 4.623685 3.497736 40 H 13.900779 4.514684 6.141016 4.682643 6.493093 41 H 12.953228 5.773510 6.576089 6.170963 5.545432 42 H 11.793551 4.750648 3.640863 2.545006 6.731884 43 H 6.630749 5.161703 4.657676 5.256112 5.931000 44 H 11.100963 6.907148 4.770758 5.186332 7.115359 45 H 4.585059 6.837497 5.979792 7.033943 6.638287 46 H 4.601955 5.569506 4.236937 5.782726 3.917011 47 H 2.672982 8.953465 7.704457 9.042000 8.150025 48 H 2.675108 8.045792 6.467267 8.129182 6.150630 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967273 4.805647 0.000000 39 H 3.106183 4.656132 2.418278 0.000000 40 H 5.015855 6.213992 6.027214 4.947688 0.000000 41 H 4.496325 6.265108 4.757407 2.498560 4.295685 42 H 6.249372 7.040985 4.525871 5.269175 4.283642 43 H 6.834127 5.632704 6.630962 8.308573 9.340947 44 H 7.179494 8.307674 3.721545 4.599870 6.795849 45 H 7.954616 6.669371 7.476333 9.284412 11.194563 46 H 5.593259 5.068275 4.187407 5.924836 9.419214 47 H 9.702877 8.500725 8.802201 10.710257 13.280642 48 H 7.897040 7.324572 6.270346 7.989207 11.843312 41 42 43 44 45 41 H 0.000000 42 H 6.057573 0.000000 43 H 10.454103 7.573108 0.000000 44 H 5.577271 4.162668 9.346223 0.000000 45 H 11.632313 9.325511 2.300651 10.309113 0.000000 46 H 8.412567 7.795871 4.762704 7.313566 4.292189 47 H 13.167595 11.192692 4.724810 11.460538 2.458066 48 H 10.446636 9.977344 6.318628 8.880181 4.954915 46 47 48 46 H 0.000000 47 H 4.955521 0.000000 48 H 2.483005 4.298713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832666 0.0629480 0.0598740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0715787312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0293958261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000008 -0.000019 -0.000006 Rot= 1.000000 -0.000002 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2803 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2803 2459. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003558 0.000000658 -0.000005906 2 9 -0.000001269 -0.000000956 -0.000001580 3 9 -0.000003631 0.000000232 -0.000000674 4 8 0.000000609 0.000000760 -0.000002642 5 7 -0.000000350 0.000000439 0.000006322 6 7 0.000002257 -0.000000654 0.000002576 7 7 0.000002873 0.000002840 0.000000011 8 7 0.000003648 -0.000001192 0.000000303 9 7 -0.000003872 -0.000000431 0.000001731 10 6 -0.000001353 -0.000002369 0.000005705 11 6 -0.000000672 0.000005100 -0.000001663 12 6 -0.000001070 -0.000002523 -0.000002780 13 6 -0.000001486 0.000000671 -0.000005764 14 6 -0.000000131 -0.000001471 -0.000003372 15 6 0.000001689 -0.000002424 0.000003803 16 6 0.000000529 -0.000001350 0.000005418 17 6 0.000002185 0.000001484 0.000001600 18 6 -0.000004085 0.000000456 -0.000003223 19 6 -0.000000927 0.000000403 -0.000001787 20 6 -0.000004792 0.000000014 0.000000393 21 6 0.000001608 -0.000005153 -0.000000731 22 6 0.000003275 -0.000002922 0.000001619 23 6 0.000007312 0.000002210 -0.000001474 24 6 0.000001762 -0.000000211 -0.000000279 25 6 -0.000004606 -0.000000329 0.000003134 26 6 0.000002764 0.000000397 -0.000002202 27 6 -0.000000829 0.000002201 -0.000001826 28 6 -0.000005079 -0.000001660 0.000000792 29 6 0.000000852 -0.000001170 0.000003569 30 6 -0.000000301 0.000000906 -0.000001803 31 6 0.000004812 0.000002510 -0.000000982 32 1 0.000001123 -0.000002468 0.000000321 33 1 0.000000163 -0.000000093 -0.000000211 34 1 -0.000000360 -0.000000690 0.000000332 35 1 0.000000188 0.000000925 -0.000000811 36 1 -0.000000068 0.000000741 -0.000001374 37 1 -0.000000303 0.000000329 -0.000002162 38 1 0.000000520 0.000001297 0.000001111 39 1 0.000000817 0.000001584 0.000000805 40 1 0.000000542 -0.000000704 -0.000000092 41 1 0.000000109 0.000001658 0.000000023 42 1 -0.000001544 0.000001570 0.000002291 43 1 0.000000731 -0.000001155 -0.000001013 44 1 -0.000000347 0.000001080 0.000002507 45 1 -0.000000256 -0.000002230 0.000000561 46 1 0.000000062 0.000000574 -0.000000393 47 1 0.000000884 -0.000000856 0.000000368 48 1 -0.000000425 0.000001967 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007312 RMS 0.000002260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004424 RMS 0.000001042 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= -4.36D-09 DEPred=-3.92D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.00D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00223 0.00339 0.00402 0.00540 0.00674 Eigenvalues --- 0.00807 0.01013 0.01275 0.01509 0.01643 Eigenvalues --- 0.01782 0.01795 0.01807 0.02062 0.02093 Eigenvalues --- 0.02100 0.02152 0.02160 0.02179 0.02189 Eigenvalues --- 0.02190 0.02210 0.02212 0.02217 0.02219 Eigenvalues --- 0.02248 0.02262 0.02278 0.02287 0.02297 Eigenvalues --- 0.02464 0.02499 0.02523 0.02664 0.02841 Eigenvalues --- 0.03831 0.04540 0.04858 0.05092 0.05546 Eigenvalues --- 0.05633 0.05691 0.05853 0.06301 0.06632 Eigenvalues --- 0.07493 0.07984 0.08088 0.09307 0.12688 Eigenvalues --- 0.14880 0.15769 0.15929 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16025 0.16067 0.16100 0.16424 0.16981 Eigenvalues --- 0.17410 0.18832 0.20192 0.21995 0.22320 Eigenvalues --- 0.22787 0.23222 0.23617 0.24032 0.24160 Eigenvalues --- 0.24325 0.24569 0.24855 0.24980 0.24996 Eigenvalues --- 0.25115 0.25366 0.25894 0.26419 0.26882 Eigenvalues --- 0.27377 0.29083 0.29170 0.30182 0.30758 Eigenvalues --- 0.31348 0.32815 0.33151 0.34155 0.34514 Eigenvalues --- 0.34558 0.34632 0.34807 0.34937 0.35174 Eigenvalues --- 0.35452 0.35490 0.35503 0.35559 0.35630 Eigenvalues --- 0.35719 0.35783 0.35975 0.36070 0.36236 Eigenvalues --- 0.36982 0.40280 0.40383 0.41975 0.42626 Eigenvalues --- 0.43176 0.44032 0.45227 0.45941 0.46672 Eigenvalues --- 0.46735 0.47454 0.47559 0.47631 0.47739 Eigenvalues --- 0.48168 0.49290 0.49766 0.50770 0.52675 Eigenvalues --- 0.53245 0.53494 0.54900 0.56280 0.60845 Eigenvalues --- 0.62459 0.65363 1.28506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.76733116D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37747 0.05473 -0.43220 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013323 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30172 -0.00000 0.00001 -0.00002 -0.00001 3.30171 R2 3.24481 0.00000 -0.00000 0.00001 0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00001 -0.00000 2.55883 R4 2.53043 0.00000 0.00000 0.00001 0.00001 2.53044 R5 2.65415 0.00000 -0.00000 0.00001 0.00001 2.65415 R6 1.83736 0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55661 0.00000 -0.00000 0.00001 0.00001 2.55661 R8 2.73712 -0.00000 0.00000 -0.00000 0.00000 2.73713 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60509 -0.00000 0.00001 -0.00001 -0.00001 2.60509 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56004 -0.00000 0.00000 -0.00001 -0.00001 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94594 -0.00000 0.00000 -0.00001 -0.00001 2.94593 R17 2.92690 -0.00000 -0.00000 -0.00001 -0.00001 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89510 0.00000 -0.00000 0.00001 0.00001 2.89510 R20 2.84762 0.00000 -0.00001 0.00000 -0.00000 2.84762 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63289 0.00000 -0.00001 0.00001 -0.00000 2.63289 R25 2.63564 -0.00000 0.00000 -0.00001 -0.00000 2.63564 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00001 -0.00000 0.00000 2.61467 R30 2.62733 0.00000 -0.00000 0.00001 0.00000 2.62733 R31 2.04672 0.00000 -0.00000 0.00000 -0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00001 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00001 0.00000 -0.00000 2.61954 R35 2.04539 0.00000 -0.00000 0.00000 -0.00000 2.04539 R36 2.61757 -0.00000 0.00000 -0.00001 -0.00000 2.61756 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04046 R40 2.64521 -0.00000 -0.00000 0.00000 -0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61833 -0.00000 0.00000 -0.00001 -0.00000 2.61832 R44 2.04964 0.00000 0.00000 0.00000 0.00001 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 0.00000 -0.00001 0.00000 -0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00001 0.00000 0.00001 2.71342 A1 1.55998 0.00000 -0.00000 0.00000 0.00000 1.55998 A2 1.87699 0.00000 0.00001 -0.00000 0.00001 1.87700 A3 2.09644 -0.00000 -0.00001 -0.00000 -0.00001 2.09643 A4 1.90991 -0.00000 0.00000 -0.00001 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26944 A6 1.95433 0.00000 0.00000 -0.00000 -0.00000 1.95433 A7 1.79069 -0.00000 -0.00000 0.00000 -0.00000 1.79069 A8 1.78985 0.00000 -0.00000 0.00000 -0.00000 1.78985 A9 1.87517 -0.00000 -0.00001 0.00000 -0.00001 1.87517 A10 1.90160 -0.00000 0.00001 -0.00000 0.00000 1.90160 A11 1.93027 -0.00000 0.00001 -0.00001 -0.00000 1.93027 A12 1.92485 0.00000 -0.00000 0.00001 0.00001 1.92486 A13 1.90869 0.00000 0.00000 0.00001 0.00001 1.90870 A14 1.92276 -0.00000 -0.00001 -0.00001 -0.00002 1.92275 A15 1.94293 -0.00000 -0.00001 -0.00000 -0.00001 1.94292 A16 1.95810 0.00000 -0.00001 0.00001 0.00000 1.95810 A17 1.85646 0.00000 0.00001 0.00001 0.00002 1.85648 A18 1.92456 0.00000 0.00001 -0.00000 0.00001 1.92457 A19 1.90263 -0.00000 -0.00000 -0.00001 -0.00001 1.90262 A20 1.87597 -0.00000 0.00000 -0.00001 -0.00001 1.87595 A21 1.93329 0.00000 0.00001 -0.00001 -0.00000 1.93329 A22 1.89783 -0.00000 -0.00001 -0.00000 -0.00001 1.89782 A23 1.87907 -0.00000 -0.00000 0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00001 -0.00000 0.00001 1.89663 A25 1.94773 0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90865 0.00000 -0.00000 0.00001 0.00000 1.90865 A27 2.14704 0.00000 0.00000 -0.00001 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03104 0.00000 -0.00000 0.00001 0.00001 2.03104 A30 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00001 0.00000 0.00001 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 -0.00001 0.00000 -0.00000 1.89871 A35 1.89346 -0.00000 -0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 -0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00001 2.11482 A38 2.18258 0.00000 0.00001 -0.00000 0.00001 2.18259 A39 2.08223 0.00000 -0.00000 0.00001 0.00001 2.08224 A40 2.04181 -0.00000 -0.00000 0.00001 0.00000 2.04181 A41 2.15913 -0.00000 0.00000 -0.00001 -0.00001 2.15912 A42 2.13231 -0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05626 -0.00000 0.00000 -0.00001 -0.00000 2.05625 A44 2.09459 0.00000 -0.00000 0.00001 0.00000 2.09460 A45 2.00298 0.00000 -0.00000 0.00001 0.00000 2.00298 A46 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 A47 2.20906 -0.00000 -0.00000 -0.00001 -0.00001 2.20906 A48 2.04732 0.00000 -0.00000 0.00000 -0.00000 2.04732 A49 2.11256 -0.00000 -0.00000 -0.00001 -0.00001 2.11255 A50 2.12330 0.00000 0.00001 0.00000 0.00001 2.12331 A51 2.06780 -0.00000 0.00000 -0.00001 -0.00001 2.06780 A52 2.12117 0.00000 -0.00000 0.00000 0.00000 2.12117 A53 2.09421 0.00000 -0.00000 0.00001 0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 0.00000 0.00000 1.92931 A55 2.14064 0.00000 -0.00000 0.00002 0.00002 2.14066 A56 2.21323 -0.00000 0.00000 -0.00003 -0.00002 2.21321 A57 1.92170 -0.00000 0.00000 -0.00001 -0.00001 1.92169 A58 2.11214 0.00000 0.00000 0.00001 0.00001 2.11215 A59 2.24926 0.00000 -0.00000 0.00000 -0.00000 2.24925 A60 2.06904 -0.00000 0.00000 -0.00001 -0.00000 2.06904 A61 2.08538 -0.00000 -0.00000 -0.00000 -0.00000 2.08538 A62 2.12876 0.00000 -0.00000 0.00001 0.00001 2.12877 A63 2.12326 -0.00000 -0.00000 -0.00001 -0.00001 2.12326 A64 2.08216 0.00000 0.00000 0.00000 0.00001 2.08217 A65 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A66 2.00485 -0.00000 0.00000 -0.00000 0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00001 2.12321 A68 2.15511 -0.00000 -0.00001 -0.00000 -0.00001 2.15510 A69 2.10734 -0.00000 -0.00000 -0.00000 -0.00000 2.10734 A70 2.10065 -0.00000 -0.00000 -0.00000 -0.00000 2.10064 A71 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A72 2.10594 -0.00000 0.00000 -0.00001 -0.00000 2.10594 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-3.14130 0.00000 0.00000 0.00000 0.00001 -3.14129 D116 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D117 -0.00210 -0.00000 0.00000 -0.00001 -0.00001 -0.00211 D118 -3.14047 -0.00000 0.00001 -0.00001 -0.00000 -3.14047 D119 3.13270 -0.00000 -0.00000 -0.00001 -0.00001 3.13269 D120 -0.00567 -0.00000 0.00000 -0.00001 -0.00001 -0.00567 D121 0.00380 0.00000 -0.00000 0.00001 0.00001 0.00380 D122 -3.14103 0.00000 -0.00000 0.00001 0.00000 -3.14102 D123 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000751 0.000006 NO RMS Displacement 0.000133 0.000004 NO Predicted change in Energy=-1.232000D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749432 -1.719753 2.594734 2 9 0 -3.548491 -0.954896 1.778504 3 9 0 -6.994544 -0.945090 -1.382997 4 8 0 -0.814711 0.222594 -1.278050 5 7 0 -2.097960 2.014365 0.698584 6 7 0 1.549804 -1.063086 0.252799 7 7 0 -1.832699 2.723059 -0.422901 8 7 0 -3.638005 3.568567 0.633546 9 7 0 8.612140 1.019685 -1.665192 10 6 0 -1.509670 -0.228793 -0.144052 11 6 0 -0.881548 -1.592064 0.276882 12 6 0 -1.347347 0.810954 0.992384 13 6 0 -2.997380 -0.431844 -0.467408 14 6 0 -0.813233 -2.562895 -0.906299 15 6 0 0.483061 -1.423751 0.893528 16 6 0 -3.942576 -0.781231 0.494739 17 6 0 -3.470325 -0.266405 -1.769020 18 6 0 2.649730 -0.992363 1.080790 19 6 0 -5.287167 -0.959126 0.221173 20 6 0 -4.810837 -0.435669 -2.096708 21 6 0 -3.181577 2.525021 1.303499 22 6 0 2.404284 -1.311145 2.387649 23 6 0 -5.698488 -0.778920 -1.090275 24 6 0 3.943147 -0.575756 0.505423 25 6 0 -2.782795 3.642568 -0.414489 26 6 0 5.141542 -0.713752 1.215494 27 6 0 3.975185 -0.026440 -0.781614 28 6 0 6.343783 -0.303273 0.662419 29 6 0 5.172822 0.385431 -1.344718 30 6 0 6.363278 0.250384 -0.622602 31 6 0 7.607148 0.675826 -1.200137 32 1 0 -1.539518 -2.010900 1.044038 33 1 0 -0.290337 1.069747 1.080951 34 1 0 -1.705045 0.422675 1.945113 35 1 0 -0.146104 -2.170451 -1.674302 36 1 0 -1.805660 -2.709221 -1.339347 37 1 0 -0.434436 -3.531931 -0.572834 38 1 0 -0.993021 1.173794 -1.371708 39 1 0 -2.753596 -0.004753 -2.537720 40 1 0 -5.985357 -1.226472 1.003854 41 1 0 -5.166860 -0.304910 -3.111208 42 1 0 -3.589688 2.111695 2.214492 43 1 0 3.087477 -1.316152 3.223776 44 1 0 -2.853409 4.391789 -1.189446 45 1 0 5.144323 -1.157502 2.205188 46 1 0 3.046745 0.072978 -1.331620 47 1 0 7.268732 -0.414514 1.216785 48 1 0 5.191352 0.812740 -2.340924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441101 0.000000 3 F 8.740230 4.676588 0.000000 4 O 4.606269 4.266446 6.290059 0.000000 5 N 5.064253 3.476604 6.088341 2.960448 0.000000 6 N 2.560559 5.322789 8.700324 3.096353 4.793288 7 N 5.959203 4.617086 6.404823 2.831944 1.352900 8 N 7.145781 4.666975 5.975441 4.777104 2.188953 9 N 9.352735 12.792144 15.732405 9.468408 11.012859 10 C 3.850643 2.894864 5.668502 1.404518 2.467363 11 C 2.837047 3.126249 6.367299 2.390663 3.829337 12 C 3.656293 2.929376 6.373144 2.405149 1.448426 13 C 5.007397 2.370955 4.132680 2.418569 2.855246 14 C 3.925562 4.156376 6.407273 2.810188 5.017717 15 C 1.747189 4.154085 7.831109 3.018348 4.303524 16 C 5.225490 1.354074 3.587095 3.732826 3.355521 17 C 6.241868 3.614562 3.609674 2.744533 3.629651 18 C 2.536189 6.237479 9.954120 4.363783 5.632677 19 C 6.530917 2.334158 2.342797 4.862818 4.386412 20 C 7.387495 4.108574 2.353183 4.131893 4.601742 21 C 5.927750 3.531300 5.813575 4.191375 1.341983 22 C 1.717084 5.994455 10.133594 5.113866 5.846550 23 C 7.485996 3.589339 1.339052 4.988945 4.895535 24 C 3.984189 7.608490 11.105658 5.143477 6.575789 25 C 7.091299 5.150940 6.302654 4.039222 2.087816 26 C 4.712215 8.711590 12.413311 6.524681 7.753722 27 C 4.967143 8.001370 11.024543 4.821988 6.575633 28 C 6.085804 9.976338 13.509501 7.435455 8.754186 29 C 6.286291 9.360144 12.239958 5.990118 7.726110 30 C 6.763723 10.269429 13.432751 7.207906 8.743552 31 C 8.195615 11.661039 14.692523 8.434406 9.979276 32 H 2.780057 2.385488 6.064962 3.302414 4.078474 33 H 3.339755 3.898887 7.421388 2.560767 2.075092 34 H 3.322117 2.307326 6.397336 3.349852 2.059538 35 H 4.385177 4.997567 6.963297 2.516092 5.191629 36 H 4.794219 3.979461 5.480747 3.095364 5.152753 37 H 3.836537 4.676241 7.098107 3.839062 5.928339 38 H 5.209742 4.581002 6.364596 0.972290 2.492700 39 H 6.446279 4.490481 4.494804 2.323301 3.870446 40 H 6.937695 2.571411 2.606663 5.834592 5.070313 41 H 8.340388 5.191425 2.595568 4.751835 5.414028 42 H 5.801081 3.097703 5.820560 4.844280 2.129014 43 H 2.454595 6.801131 11.090861 6.153149 6.660157 44 H 8.040611 6.154584 6.757865 4.641802 3.128499 45 H 4.447801 8.705637 12.659869 7.039013 8.048680 46 H 4.889558 7.363866 10.092898 3.864724 5.861629 47 H 6.789967 10.845268 14.507978 8.483641 9.690351 48 H 7.106679 9.822376 12.349237 6.127868 7.988528 6 7 8 9 10 6 N 0.000000 7 N 5.121796 0.000000 8 N 6.964951 2.256124 0.000000 9 N 7.608759 10.655488 12.721912 0.000000 10 C 3.195922 2.982539 4.422037 10.311334 0.000000 11 C 2.488347 4.473777 5.861517 10.036085 1.558920 12 C 3.528809 2.427909 3.602820 10.310075 1.548841 13 C 4.646940 3.363313 4.198307 11.761062 1.535926 14 C 3.029337 5.405026 6.924253 10.111798 2.552269 15 C 1.295590 4.928668 6.478736 8.865627 2.544696 16 C 5.504927 4.192100 4.362656 12.865827 2.575320 17 C 5.470297 3.664800 4.528515 12.151163 2.546783 18 C 1.378553 6.013120 7.780599 6.865791 4.402713 19 C 6.837834 5.089860 4.836298 14.165620 3.864746 20 C 6.809669 4.652796 4.986354 13.508537 3.841011 21 C 6.030294 2.199806 1.321420 12.254425 3.531879 22 C 2.312845 6.490455 7.962268 7.771471 4.785397 23 C 7.377150 5.258667 5.110557 14.434666 4.329454 24 C 2.455484 6.715978 8.640931 5.390408 5.502310 25 C 6.431163 1.322214 1.354710 11.759605 4.084289 26 C 3.734890 7.945819 9.785570 4.831998 6.806040 27 C 2.833217 6.435832 8.537412 4.834919 5.525492 28 C 4.871072 8.785867 10.706450 3.509051 7.895104 29 C 4.216222 7.442551 9.574788 3.511964 6.817226 30 C 5.065676 8.563179 10.611970 2.595418 7.902021 31 C 6.467322 9.690509 11.755161 1.159536 9.222257 32 H 3.326908 4.964699 5.975165 10.935288 2.142044 33 H 2.936143 2.715491 4.201327 9.316540 2.161854 34 H 3.957960 3.303870 3.918314 10.946918 2.197087 35 H 2.795725 5.325134 7.103229 9.321153 2.823298 36 H 4.062490 5.509109 6.830843 11.069845 2.769271 37 H 3.273236 6.411125 7.882593 10.185823 3.500100 38 H 3.756144 2.001378 4.092910 9.610879 1.934248 39 H 5.237014 3.572320 4.858777 11.445118 2.706878 40 H 7.574261 5.905844 5.351596 15.008529 4.727031 41 H 7.550163 5.245210 5.600393 13.917843 4.710080 42 H 6.351523 3.227478 2.150395 12.850254 3.920088 43 H 3.354874 7.336321 8.706427 7.738220 5.801584 44 H 7.157096 2.100976 2.148624 11.960612 4.924253 45 H 4.091614 8.405024 10.096290 5.634335 7.117377 46 H 2.458019 5.626515 7.795312 5.655188 4.718294 47 H 5.835757 9.765704 11.625920 3.488189 8.885196 48 H 4.848401 7.527644 9.715946 3.493026 7.128445 11 12 13 14 15 11 C 0.000000 12 C 2.550178 0.000000 13 C 2.525238 2.529456 0.000000 14 C 1.532024 3.908085 3.082938 0.000000 15 C 1.506898 2.890341 3.866459 2.493473 0.000000 16 C 3.174084 3.085113 1.393267 3.863939 4.489781 17 C 3.555960 3.645969 1.394719 3.616392 4.904883 18 C 3.670945 4.385931 5.882258 4.290362 2.217119 19 C 4.451201 4.387497 2.448529 4.884604 5.827819 20 C 4.733972 4.805447 2.437880 4.682200 6.159804 21 C 4.826434 2.529668 3.451534 6.031513 5.402819 22 C 3.915475 4.530430 6.172722 4.771728 2.436426 23 C 5.072794 5.079134 2.793637 5.204049 6.524020 24 C 4.935868 5.490848 7.009852 5.344608 3.583562 25 C 5.611961 3.472440 4.080401 6.529075 6.168007 26 C 6.158737 6.669347 8.315870 6.586402 4.723262 27 C 5.211473 5.672533 6.991405 5.420157 4.117464 28 C 7.349492 7.778422 9.410120 7.667441 5.971343 29 C 6.572326 6.939432 8.257713 6.687130 5.502431 30 C 7.529356 7.897858 9.386770 7.713453 6.299074 31 C 8.909707 9.219999 10.687369 9.026543 7.716493 32 H 1.094018 2.828861 2.627404 2.153138 2.111451 33 H 2.842762 1.091827 3.461253 4.173569 2.617405 34 H 2.742319 1.089221 2.867157 4.223684 3.050070 35 H 2.163915 4.176479 3.550933 1.090369 2.747210 36 H 2.171225 4.247193 2.714208 1.092635 3.446217 37 H 2.164488 4.705737 4.023722 1.092573 2.726984 38 H 3.221840 2.417877 2.722735 3.769852 3.749315 39 H 3.734449 3.886457 2.127916 3.601477 4.925746 40 H 5.168269 5.065804 3.424040 5.673233 6.472366 41 H 5.612470 5.716057 3.422344 5.377192 7.015079 42 H 4.980581 2.865933 3.743395 6.268958 5.552622 43 H 4.951108 5.401051 7.171633 5.816135 3.496371 44 H 6.468760 4.455444 4.879498 7.253284 7.020778 45 H 6.341792 6.891116 8.599807 6.866510 4.849608 46 H 4.559729 5.025300 6.126431 4.693417 3.709981 47 H 8.288372 8.705684 10.403359 8.627931 6.867924 48 H 7.036768 7.339313 8.492019 7.036200 6.134458 16 17 18 19 20 16 C 0.000000 17 C 2.369108 0.000000 18 C 6.621672 6.789956 0.000000 19 C 1.383622 2.782381 7.983382 0.000000 20 C 2.754793 1.390324 8.128128 2.423524 0.000000 21 C 3.487766 4.161227 6.813643 4.212388 4.793911 22 C 6.644287 7.271891 1.367387 7.998496 8.540133 23 C 2.365481 2.384969 8.628547 1.386202 1.385154 24 C 7.888407 7.760693 1.475647 9.242644 9.133616 25 C 4.662808 4.193748 7.295942 5.277455 4.855392 26 C 9.112917 9.125333 2.510956 10.478877 10.492753 27 C 8.055416 7.514531 2.481609 9.363047 8.893319 28 C 10.298822 10.110884 3.780992 11.657780 11.491556 29 C 9.372043 8.678071 3.761303 10.661671 10.045554 30 C 10.417453 9.913683 4.270410 11.743413 11.291790 31 C 11.764003 11.132019 5.706266 13.075035 12.499825 32 H 2.754724 3.832046 4.311446 3.978468 4.800746 33 H 4.136256 4.474367 3.591141 5.461122 5.727016 34 H 2.925666 4.169632 4.659769 4.208675 5.169044 35 H 4.587796 3.832076 4.098184 5.611654 4.994760 36 H 3.412833 2.987152 5.353051 4.197494 3.843660 37 H 4.584006 4.616399 4.323882 5.549664 5.573321 38 H 4.000703 2.892934 4.896593 5.052357 4.206152 39 H 3.348492 1.083080 6.577607 3.865398 2.147655 40 H 2.151834 3.864705 8.638602 1.082373 3.408570 41 H 3.837787 2.163604 8.896321 3.398123 1.083080 42 H 3.383948 4.640903 7.060510 4.035430 5.154291 43 H 7.560121 8.308715 2.211075 8.903805 9.563794 44 H 5.548234 4.734476 8.026681 6.045272 5.287627 45 H 9.254132 9.528932 2.741265 10.620341 10.868880 46 H 7.274329 6.540543 2.666889 8.539935 7.911111 47 H 11.240519 11.147391 4.656993 12.607079 12.525800 48 H 9.695895 8.747358 4.628862 10.931752 10.082755 21 22 23 24 25 21 C 0.000000 22 C 6.862462 0.000000 23 C 4.793853 8.833693 0.000000 24 C 7.811109 2.540014 9.774899 0.000000 25 C 2.087922 7.700456 5.339242 7.992420 0.000000 26 C 8.931501 3.037007 11.082738 1.399784 9.188552 27 C 7.878889 3.763300 9.707804 1.399728 7.698486 28 C 9.957043 4.417225 12.178443 2.421146 10.001190 29 C 9.021468 4.947094 10.936446 2.420538 8.646739 30 C 9.999405 5.212832 12.114636 2.794993 9.757093 31 C 11.228727 6.624957 13.385377 4.230874 10.833730 32 H 4.830968 4.224751 4.834263 5.692922 5.969483 33 H 3.244475 3.825844 6.113910 4.578351 3.881764 34 H 2.647957 4.482025 5.158004 5.913682 4.134849 35 H 6.334734 4.872610 5.753818 4.900635 6.506186 36 H 6.022879 5.793853 4.352265 6.403407 6.492717 37 H 6.910432 4.664191 5.962974 5.391182 7.550714 38 H 3.711108 5.643524 5.102325 5.563300 3.195997 39 H 4.619294 7.250492 3.371471 7.377881 4.220415 40 H 4.693045 8.503418 2.160549 9.962281 5.997970 41 H 5.607093 9.411278 2.142775 9.805387 5.342157 42 H 1.080417 6.904601 4.870748 8.178442 3.147409 43 H 7.598888 1.079762 9.802695 2.944452 8.502115 44 H 3.131659 8.541803 5.902588 8.587331 1.080221 45 H 9.148477 2.750403 11.338869 2.161123 9.630294 46 H 7.193633 4.020139 8.789942 2.144556 6.896856 47 H 10.856212 5.083082 13.175892 3.404637 10.961485 48 H 9.290838 5.885409 11.076377 3.404060 8.677908 26 27 28 29 30 26 C 0.000000 27 C 2.412722 0.000000 28 C 1.385556 2.787853 0.000000 29 C 2.786372 1.386023 2.423646 0.000000 30 C 2.408484 2.409338 1.399355 1.398884 0.000000 31 C 3.720942 3.722834 2.454352 2.455845 1.435883 32 H 6.807978 6.138651 8.075150 7.516919 8.387210 33 H 5.718766 4.781784 6.787629 6.016500 6.916939 34 H 6.978507 6.316783 8.182660 7.624266 8.468806 35 H 6.199363 4.730613 7.145995 5.910341 7.024142 36 H 7.666337 6.397386 8.729780 7.633879 8.718058 37 H 6.498599 5.637093 7.608833 6.883522 7.779287 38 H 6.920211 5.145080 7.755520 6.216098 7.451778 39 H 8.770548 6.954198 9.648436 8.025186 9.319344 40 H 11.140716 10.190209 12.368369 11.516031 12.542538 41 H 11.187076 9.438302 12.113429 10.512188 11.808709 42 H 9.231226 8.412822 10.339963 9.614028 10.515470 43 H 2.935177 4.300527 4.264973 5.302375 5.289568 44 H 9.786191 8.143511 10.491013 8.971923 10.120271 45 H 1.084627 3.401054 2.132732 3.870825 3.385910 46 H 3.390415 1.083694 3.871462 2.148954 3.396112 47 H 2.148134 3.871906 1.084079 3.405003 2.155291 48 H 3.870500 2.148193 3.404945 1.084141 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793688 0.000000 33 H 8.229752 3.324485 0.000000 34 H 9.832274 2.600311 1.779571 0.000000 35 H 8.272789 3.058829 4.255715 4.717495 0.000000 36 H 10.003943 2.497801 4.736523 4.539446 1.776680 37 H 9.097571 2.479721 4.891954 4.857304 1.774822 38 H 8.616283 4.034447 2.553454 3.474544 3.463064 39 H 10.468875 4.281075 4.507435 4.623629 3.497822 40 H 13.900809 4.514690 6.140994 4.682598 6.493111 41 H 12.953352 5.773568 6.576045 6.170894 5.545533 42 H 11.793666 4.750679 3.640918 2.545041 6.731847 43 H 6.630717 5.161687 4.657664 5.256116 5.931024 44 H 11.100980 6.907184 4.770745 5.186335 7.115306 45 H 4.585066 6.837418 5.979973 7.034091 6.638157 46 H 4.601955 5.569570 4.236764 5.782626 3.917230 47 H 2.672990 8.953410 7.704610 9.042124 8.149938 48 H 2.675110 8.045839 6.467163 8.129117 6.150792 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967271 4.805629 0.000000 39 H 3.106257 4.656207 2.418301 0.000000 40 H 5.015875 6.214000 6.027270 4.947688 0.000000 41 H 4.496429 6.265209 4.757453 2.498565 4.295690 42 H 6.249301 7.040974 4.525833 5.268958 4.283484 43 H 6.834143 5.632743 6.630895 8.308594 9.340900 44 H 7.179456 8.307646 3.721526 4.599716 6.795919 45 H 7.954484 6.669174 7.476371 9.284456 11.194540 46 H 5.593435 5.068505 4.187256 5.924920 9.419229 47 H 9.702787 8.500578 8.802249 10.710335 13.280643 48 H 7.897185 7.324739 6.270264 7.989319 11.843342 41 42 43 44 45 41 H 0.000000 42 H 6.057271 0.000000 43 H 10.454124 7.573197 0.000000 44 H 5.577115 4.162658 9.346188 0.000000 45 H 11.632346 9.325807 2.300719 10.309311 0.000000 46 H 8.412671 7.795737 4.762665 7.313286 4.292194 47 H 13.167669 11.192964 4.724813 11.460726 2.458065 48 H 10.446772 9.977262 6.318572 8.879959 4.954916 46 47 48 46 H 0.000000 47 H 4.955522 0.000000 48 H 2.482999 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832750 0.0629479 0.0598734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0745500683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0323669217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 0.000003 0.000003 Rot= 1.000000 0.000007 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1509 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3505 2983. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 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 -0.000000794 -0.000003389 -0.000003893 2 9 -0.000000759 -0.000000856 -0.000001372 3 9 0.000000662 0.000000842 0.000000375 4 8 0.000001691 0.000001015 -0.000000364 5 7 0.000001821 -0.000000146 0.000004054 6 7 0.000002250 0.000000600 -0.000000177 7 7 0.000000281 0.000000520 -0.000001364 8 7 0.000000196 -0.000004607 -0.000000828 9 7 0.000000136 0.000001009 0.000000788 10 6 -0.000000790 -0.000001378 0.000001755 11 6 -0.000001504 0.000001714 -0.000000959 12 6 -0.000001035 0.000000232 0.000000094 13 6 -0.000000158 0.000000551 -0.000004384 14 6 0.000000539 -0.000001225 -0.000002983 15 6 -0.000000053 -0.000000709 0.000002680 16 6 -0.000002363 -0.000001642 0.000003047 17 6 0.000000037 0.000001013 0.000000242 18 6 -0.000002443 -0.000002966 -0.000002954 19 6 0.000002471 0.000000125 0.000000958 20 6 -0.000001349 0.000000833 0.000000876 21 6 -0.000000181 -0.000001149 0.000003607 22 6 0.000001363 0.000000923 0.000001824 23 6 -0.000000458 0.000000870 -0.000003386 24 6 0.000000751 -0.000000439 -0.000000238 25 6 -0.000000220 0.000003882 0.000004022 26 6 0.000001853 -0.000000810 -0.000000155 27 6 -0.000000766 0.000001652 -0.000001587 28 6 -0.000001460 -0.000001255 0.000001955 29 6 -0.000000135 0.000000167 0.000001598 30 6 0.000001012 0.000001272 -0.000001687 31 6 -0.000000873 0.000000304 0.000000047 32 1 0.000000516 -0.000000600 -0.000001140 33 1 -0.000000076 -0.000000574 0.000000197 34 1 0.000000237 -0.000000942 0.000000086 35 1 0.000000049 0.000001258 -0.000000688 36 1 0.000000163 0.000000992 -0.000001149 37 1 -0.000000365 0.000000526 -0.000001490 38 1 -0.000000878 0.000000805 0.000000806 39 1 0.000000659 0.000001357 0.000000723 40 1 -0.000000503 -0.000000643 -0.000000609 41 1 -0.000000177 0.000001610 -0.000000089 42 1 -0.000000185 -0.000000121 0.000001751 43 1 0.000000288 -0.000000965 -0.000001056 44 1 0.000000327 0.000000477 0.000002001 45 1 -0.000000388 -0.000001332 -0.000000885 46 1 0.000000220 0.000000315 0.000000367 47 1 0.000000430 -0.000000560 -0.000000395 48 1 -0.000000038 0.000001444 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004607 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003003 RMS 0.000000659 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= -1.34D-09 DEPred=-1.23D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.94D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00188 0.00327 0.00338 0.00529 0.00673 Eigenvalues --- 0.00783 0.01008 0.01278 0.01508 0.01569 Eigenvalues --- 0.01754 0.01805 0.01856 0.02085 0.02100 Eigenvalues --- 0.02124 0.02153 0.02162 0.02176 0.02189 Eigenvalues --- 0.02190 0.02202 0.02212 0.02217 0.02219 Eigenvalues --- 0.02248 0.02266 0.02278 0.02287 0.02300 Eigenvalues --- 0.02471 0.02500 0.02513 0.02821 0.03379 Eigenvalues --- 0.03879 0.04624 0.04881 0.05099 0.05558 Eigenvalues --- 0.05633 0.05690 0.05820 0.06344 0.06627 Eigenvalues --- 0.07539 0.08006 0.08110 0.09316 0.12685 Eigenvalues --- 0.15059 0.15486 0.15916 0.15981 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16029 0.16083 0.16145 0.16392 0.17019 Eigenvalues --- 0.17704 0.18773 0.20281 0.21981 0.22247 Eigenvalues --- 0.22750 0.23003 0.23526 0.24016 0.24196 Eigenvalues --- 0.24319 0.24654 0.24845 0.24993 0.25053 Eigenvalues --- 0.25171 0.25317 0.25896 0.26624 0.26903 Eigenvalues --- 0.27435 0.28870 0.29188 0.30344 0.30913 Eigenvalues --- 0.31412 0.32698 0.32962 0.34110 0.34513 Eigenvalues --- 0.34570 0.34635 0.34808 0.34956 0.35184 Eigenvalues --- 0.35474 0.35487 0.35496 0.35587 0.35633 Eigenvalues --- 0.35686 0.35771 0.35988 0.36071 0.36235 Eigenvalues --- 0.36963 0.40270 0.40466 0.41980 0.42693 Eigenvalues --- 0.43187 0.43650 0.45085 0.45843 0.46657 Eigenvalues --- 0.46719 0.47031 0.47602 0.47713 0.47782 Eigenvalues --- 0.48338 0.49372 0.49820 0.51247 0.52046 Eigenvalues --- 0.53136 0.53504 0.55624 0.56248 0.61027 Eigenvalues --- 0.62807 0.65710 1.28547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.94577923D-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= 1.87839614D-03 Quartic linear search produced a step of 0.01205. Iteration 1 RMS(Cart)= 0.00007713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30171 -0.00000 -0.00000 -0.00001 -0.00001 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 -0.00000 -0.00000 2.55883 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53045 R5 2.65415 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55661 0.00000 0.00000 0.00001 0.00001 2.55662 R8 2.73713 -0.00000 0.00000 0.00000 0.00000 2.73713 R9 2.53598 0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60509 -0.00000 -0.00000 -0.00001 -0.00001 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 -0.00000 -0.00000 -0.00000 2.19120 R16 2.94593 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0.00000 0.00000 0.00000 1.87700 A3 2.09643 0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26944 -0.00000 0.00000 -0.00000 -0.00000 2.26944 A6 1.95433 0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78985 0.00000 -0.00000 0.00001 0.00001 1.78986 A9 1.87517 0.00000 -0.00000 -0.00001 -0.00001 1.87516 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00001 0.00001 1.92486 A13 1.90870 -0.00000 0.00000 0.00001 0.00001 1.90871 A14 1.92275 0.00000 -0.00000 -0.00000 -0.00000 1.92275 A15 1.94292 0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00001 0.00001 1.85649 A18 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A19 1.90262 0.00000 -0.00000 -0.00000 -0.00000 1.90262 A20 1.87595 0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 -0.00000 0.00001 0.00001 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00001 -0.00001 1.89781 A23 1.87907 -0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89663 -0.00000 0.00000 0.00000 0.00000 1.89663 A25 1.94773 -0.00000 -0.00000 -0.00000 -0.00000 1.94772 A26 1.90865 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03104 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89871 0.00000 -0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11482 0.00000 -0.00000 -0.00000 -0.00000 2.11482 A38 2.18259 -0.00000 0.00000 0.00000 0.00000 2.18259 A39 2.08224 0.00000 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-3.14047 0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13269 -0.00000 -0.00000 -0.00001 -0.00001 3.13268 D120 -0.00567 -0.00000 -0.00000 -0.00001 -0.00001 -0.00568 D121 0.00380 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13926 0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000455 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-6.402694D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749442 -1.719714 2.594745 2 9 0 -3.548492 -0.954938 1.778519 3 9 0 -6.994562 -0.945065 -1.382961 4 8 0 -0.814720 0.222571 -1.278048 5 7 0 -2.097957 2.014369 0.698565 6 7 0 1.549816 -1.063106 0.252799 7 7 0 -1.832655 2.723070 -0.422910 8 7 0 -3.638060 3.568505 0.633418 9 7 0 8.612156 1.019675 -1.665184 10 6 0 -1.509676 -0.228808 -0.144041 11 6 0 -0.881541 -1.592070 0.276897 12 6 0 -1.347353 0.810955 0.992380 13 6 0 -2.997389 -0.431862 -0.467393 14 6 0 -0.813221 -2.562903 -0.906284 15 6 0 0.483071 -1.423745 0.893539 16 6 0 -3.942581 -0.781258 0.494758 17 6 0 -3.470340 -0.266400 -1.768999 18 6 0 2.649736 -0.992351 1.080790 19 6 0 -5.287173 -0.959139 0.221195 20 6 0 -4.810856 -0.435651 -2.096681 21 6 0 -3.181618 2.524997 1.303422 22 6 0 2.404284 -1.311056 2.387667 23 6 0 -5.698500 -0.778910 -1.090249 24 6 0 3.943155 -0.575755 0.505419 25 6 0 -2.782775 3.642555 -0.414550 26 6 0 5.141564 -0.713881 1.215440 27 6 0 3.975178 -0.026317 -0.781566 28 6 0 6.343806 -0.303401 0.662373 29 6 0 5.172819 0.385554 -1.344662 30 6 0 6.363290 0.250385 -0.622594 31 6 0 7.607163 0.675829 -1.200123 32 1 0 -1.539498 -2.010918 1.044057 33 1 0 -0.290345 1.069748 1.080950 34 1 0 -1.705058 0.422688 1.945112 35 1 0 -0.146079 -2.170464 -1.674279 36 1 0 -1.805645 -2.709218 -1.339343 37 1 0 -0.434438 -3.531942 -0.572815 38 1 0 -0.993000 1.173778 -1.371694 39 1 0 -2.753610 -0.004739 -2.537694 40 1 0 -5.985360 -1.226492 1.003877 41 1 0 -5.166886 -0.304873 -3.111177 42 1 0 -3.589773 2.111676 2.214398 43 1 0 3.087471 -1.315992 3.223799 44 1 0 -2.853376 4.391768 -1.189516 45 1 0 5.144349 -1.157742 2.205085 46 1 0 3.046728 0.073189 -1.331540 47 1 0 7.268768 -0.414742 1.216699 48 1 0 5.191339 0.812959 -2.340828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441097 0.000000 3 F 8.740242 4.676586 0.000000 4 O 4.606256 4.266455 6.290059 0.000000 5 N 5.064242 3.476656 6.088329 2.960445 0.000000 6 N 2.560556 5.322807 8.700348 3.096367 4.793308 7 N 5.959178 4.617156 6.404858 2.831952 1.352904 8 N 7.145784 4.666992 5.975300 4.777052 2.188950 9 N 9.352728 12.792168 15.732435 9.468433 11.012867 10 C 3.850632 2.894870 5.668503 1.404521 2.467367 11 C 2.837044 3.126250 6.367321 2.390657 3.829344 12 C 3.656283 2.929403 6.373133 2.405148 1.448426 13 C 5.007394 2.370959 4.132679 2.418571 2.855255 14 C 3.925569 4.156372 6.407308 2.810174 5.017719 15 C 1.747185 4.154091 7.831129 3.018345 4.303527 16 C 5.225487 1.354073 3.587096 3.732831 3.355548 17 C 6.241870 3.614564 3.609675 2.744530 3.629630 18 C 2.536186 6.237489 9.954135 4.363783 5.632677 19 C 6.530922 2.334157 2.342796 4.862819 4.386426 20 C 7.387504 4.108577 2.353183 4.131891 4.601720 21 C 5.927758 3.531326 5.813478 4.191343 1.341982 22 C 1.717086 5.994449 10.133602 5.113849 5.846510 23 C 7.486003 3.589338 1.339054 4.988942 4.895526 24 C 3.984185 7.608505 11.105675 5.143486 6.575794 25 C 7.091286 5.151001 6.302637 4.039203 2.087820 26 C 4.712210 8.711616 12.413328 6.524702 7.753784 27 C 4.967137 8.001374 11.024563 4.821987 6.575572 28 C 6.085797 9.976365 13.509522 7.435480 8.754240 29 C 6.286283 9.360153 12.239983 5.990127 7.726060 30 C 6.763716 10.269449 13.432777 7.207928 8.743558 31 C 8.195608 11.661061 14.692552 8.434430 9.979281 32 H 2.780050 2.385495 6.064997 3.302415 4.078501 33 H 3.339735 3.898908 7.421379 2.560771 2.075087 34 H 3.322120 2.307348 6.397318 3.349852 2.059538 35 H 4.385168 4.997573 6.963346 2.516087 5.191632 36 H 4.794229 3.979457 5.480785 3.095331 5.152745 37 H 3.836559 4.676222 7.098133 3.839054 5.928344 38 H 5.209706 4.581028 6.364619 0.972290 2.492688 39 H 6.446274 4.490480 4.494808 2.323290 3.870407 40 H 6.937700 2.571407 2.606662 5.834594 5.070335 41 H 8.340399 5.191427 2.595569 4.751832 5.413995 42 H 5.801120 3.097712 5.820417 4.844256 2.129022 43 H 2.454604 6.801118 11.090862 6.153121 6.660087 44 H 8.040594 6.154648 6.757857 4.641785 3.128504 45 H 4.447793 8.705664 12.659877 7.039033 8.048781 46 H 4.889554 7.363861 10.092918 3.864706 5.861508 47 H 6.789962 10.845302 14.508000 8.483673 9.690437 48 H 7.106671 9.822380 12.349265 6.127871 7.988437 6 7 8 9 10 6 N 0.000000 7 N 5.121799 0.000000 8 N 6.964966 2.256119 0.000000 9 N 7.608763 10.655462 12.721945 0.000000 10 C 3.195939 2.982561 4.421996 10.311356 0.000000 11 C 2.488349 4.473789 5.861488 10.036093 1.558918 12 C 3.528835 2.427911 3.602814 10.310094 1.548841 13 C 4.646958 3.363359 4.198235 11.761088 1.535929 14 C 3.029325 5.405036 6.924201 10.111802 2.552266 15 C 1.295590 4.928661 6.478730 8.865630 2.544698 16 C 5.504944 4.192161 4.362613 12.865851 2.575323 17 C 5.470317 3.664819 4.528381 12.151192 2.546783 18 C 1.378550 6.013094 7.780612 6.865789 4.402717 19 C 6.837853 5.089915 4.836223 14.165645 3.864747 20 C 6.809692 4.652818 4.986197 13.508568 3.841013 21 C 6.030320 2.199808 1.321420 12.254457 3.531852 22 C 2.312846 6.490390 7.962249 7.771460 4.785382 23 C 7.377169 5.258704 5.110426 14.434692 4.329453 24 C 2.455483 6.715953 8.640954 5.390407 5.502321 25 C 6.431170 1.322214 1.354707 11.759594 4.084288 26 C 3.734875 7.945852 9.785672 4.832000 6.806062 27 C 2.833235 6.435735 8.537348 4.834919 5.525492 28 C 4.871062 8.785891 10.706546 3.509054 7.895128 29 C 4.216236 7.442465 9.574736 3.511962 6.817234 30 C 5.065679 8.563152 10.611998 2.595418 7.902040 31 C 6.467327 9.690481 11.755189 1.159536 9.222279 32 H 3.326906 4.964734 5.975160 10.935290 2.142051 33 H 2.936170 2.715472 4.201341 9.316559 2.161856 34 H 3.957994 3.303872 3.918316 10.946942 2.197085 35 H 2.795698 5.325142 7.103179 9.321145 2.823305 36 H 4.062476 5.509113 6.830763 11.069841 2.769255 37 H 3.273233 6.411136 7.882546 10.185841 3.500097 38 H 3.756134 2.001379 4.092864 9.610874 1.934253 39 H 5.237029 3.572312 4.858629 11.445144 2.706872 40 H 7.574278 5.905906 5.351547 15.008551 4.727032 41 H 7.550188 5.245218 5.600211 13.917877 4.710081 42 H 6.351574 3.227485 2.150390 12.850318 3.920064 43 H 3.354874 7.336222 8.706385 7.738194 5.801558 44 H 7.157097 2.100978 2.148623 11.960589 4.924254 45 H 4.091582 8.405097 10.096448 5.634342 7.117399 46 H 2.458056 5.626354 7.795170 5.655187 4.718280 47 H 5.835742 9.765761 11.626064 3.488194 8.885227 48 H 4.848424 7.527512 9.715836 3.493023 7.128447 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525246 2.529456 0.000000 14 C 1.532025 3.908087 3.082945 0.000000 15 C 1.506899 2.890347 3.866467 2.493475 0.000000 16 C 3.174090 3.085121 1.393270 3.863945 4.489789 17 C 3.555977 3.645954 1.394717 3.616418 4.904897 18 C 3.670943 4.385938 5.882265 4.290358 2.217116 19 C 4.451214 4.387498 2.448528 4.884620 5.827832 20 C 4.733994 4.805432 2.437880 4.682236 6.159822 21 C 4.826422 2.529667 3.451484 6.031486 5.402824 22 C 3.915477 4.530401 6.172715 4.771748 2.436427 23 C 5.072811 5.079123 2.793634 5.204077 6.524035 24 C 4.935869 5.490863 7.009865 5.344603 3.583560 25 C 5.611960 3.472441 4.080407 6.529062 6.168002 26 C 6.158723 6.669403 8.315890 6.586355 4.723250 27 C 5.211492 5.672500 6.991413 5.420202 4.117475 28 C 7.349483 7.778472 9.410143 7.667404 5.971334 29 C 6.572345 6.939408 8.257728 6.687171 5.502440 30 C 7.529363 7.897874 9.386792 7.713455 6.299076 31 C 8.909716 9.220016 10.687394 9.026550 7.716496 32 H 1.094019 2.828879 2.627422 2.153136 2.111448 33 H 2.842761 1.091827 3.461255 4.173567 2.617404 34 H 2.742330 1.089221 2.867151 4.223694 3.050087 35 H 2.163915 4.176480 3.550954 1.090368 2.747200 36 H 2.171225 4.247184 2.714203 1.092635 3.446218 37 H 2.164490 4.705742 4.023721 1.092573 2.726997 38 H 3.221830 2.417861 2.722759 3.769843 3.749292 39 H 3.734459 3.886430 2.127912 3.601501 4.925753 40 H 5.168280 5.065810 3.424039 5.673246 6.472378 41 H 5.612496 5.716037 3.422344 5.377234 7.015100 42 H 4.980579 2.865946 3.743329 6.268938 5.552650 43 H 4.951111 5.401000 7.171618 5.816165 3.496373 44 H 6.468758 4.455446 4.879509 7.253269 7.020769 45 H 6.341758 6.891199 8.599822 6.866421 4.849580 46 H 4.559764 5.025222 6.126432 4.693510 3.710003 47 H 8.288357 8.705757 10.403386 8.627874 6.867911 48 H 7.036798 7.339263 8.492032 7.036271 6.134474 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621679 6.789966 0.000000 19 C 1.383621 2.782381 7.983392 0.000000 20 C 2.754797 1.390326 8.128141 2.423524 0.000000 21 C 3.487739 4.161132 6.813663 4.212336 4.793803 22 C 6.644281 7.271889 1.367387 7.998497 8.540138 23 C 2.365482 2.384966 8.628558 1.386202 1.385152 24 C 7.888420 7.760707 1.475647 9.242658 9.133634 25 C 4.662844 4.193710 7.295929 5.277477 4.855352 26 C 9.112936 9.125350 2.510952 10.478895 10.492771 27 C 8.055423 7.514546 2.481610 9.363057 8.893339 28 C 10.298844 10.110905 3.780989 11.657800 11.491578 29 C 9.372056 8.678093 3.761301 10.661686 10.045580 30 C 10.417473 9.913708 4.270409 11.743434 11.291817 31 C 11.764025 11.132047 5.706265 13.075059 12.499856 32 H 2.754741 3.832072 4.311440 3.978493 4.800780 33 H 4.136263 4.474357 3.591146 5.461123 5.727006 34 H 2.925666 4.169614 4.659788 4.208668 5.169025 35 H 4.587814 3.832120 4.098162 5.611683 4.994812 36 H 3.412836 2.987168 5.353045 4.197511 3.843691 37 H 4.583998 4.616419 4.323895 5.549668 5.573349 38 H 4.000729 2.892953 4.896562 5.052381 4.206174 39 H 3.348492 1.083079 6.577610 3.865397 2.147659 40 H 2.151832 3.864704 8.638613 1.082373 3.408570 41 H 3.837790 2.163606 8.896336 3.398123 1.083080 42 H 3.383889 4.640793 7.060561 4.035335 5.154156 43 H 7.560108 8.308704 2.211073 8.903799 9.563790 44 H 5.548274 4.734445 8.026660 6.045302 5.287594 45 H 9.254148 9.528940 2.741257 10.620354 10.868888 46 H 7.274330 6.540555 2.666892 8.539941 7.911130 47 H 11.240546 11.147414 4.656990 12.607103 12.525823 48 H 9.695905 8.747382 4.628861 10.931767 10.082785 21 22 23 24 25 21 C 0.000000 22 C 6.862447 0.000000 23 C 4.793762 8.833695 0.000000 24 C 7.811137 2.540010 9.774913 0.000000 25 C 2.087927 7.700406 5.339230 7.992410 0.000000 26 C 8.931598 3.037011 11.082753 1.399784 9.188610 27 C 7.878839 3.763284 9.707818 1.399728 7.698393 28 C 9.957132 4.417221 12.178461 2.421144 10.001241 29 C 9.021429 4.947075 10.936465 2.420535 8.646655 30 C 9.999434 5.212821 12.114658 2.794991 9.757080 31 C 11.228755 6.624945 13.385402 4.230873 10.833716 32 H 4.830978 4.224750 4.834294 5.692918 5.969508 33 H 3.244488 3.825801 6.113901 4.578366 3.881761 34 H 2.647961 4.482010 5.157987 5.913706 4.134855 35 H 6.334710 4.872611 5.753859 4.900613 6.506172 36 H 6.022832 5.793872 4.352293 6.403398 6.492691 37 H 6.910410 4.664240 5.962991 5.391192 7.550705 38 H 3.711076 5.643467 5.102346 5.563276 3.195979 39 H 4.619191 7.250484 3.371471 7.377889 4.220349 40 H 4.693012 8.503420 2.160551 9.962295 5.998008 41 H 5.606972 9.411285 2.142773 9.805406 5.342094 42 H 1.080417 6.904623 4.870617 8.178502 3.147412 43 H 7.598850 1.079762 9.802691 2.944442 8.502033 44 H 3.131664 8.541746 5.902584 8.587312 1.080221 45 H 9.148623 2.750418 11.338876 2.161121 9.630402 46 H 7.193516 4.020121 8.789954 2.144558 6.896691 47 H 10.856342 5.083085 13.175912 3.404636 10.961576 48 H 9.290751 5.885387 11.076398 3.404058 8.677768 26 27 28 29 30 26 C 0.000000 27 C 2.412724 0.000000 28 C 1.385555 2.787855 0.000000 29 C 2.786370 1.386023 2.423646 0.000000 30 C 2.408484 2.409340 1.399356 1.398884 0.000000 31 C 3.720943 3.722836 2.454354 2.455846 1.435883 32 H 6.807957 6.138664 8.075134 7.516932 8.387210 33 H 5.718833 4.781737 6.787687 6.016467 6.916956 34 H 6.978571 6.316761 8.182716 7.624250 8.468828 35 H 6.199297 4.730651 7.145941 5.910377 7.024133 36 H 7.666290 6.397420 8.729740 7.633911 8.718055 37 H 6.498549 5.637172 7.608796 6.883594 7.779306 38 H 6.920216 5.145024 7.755527 6.216056 7.451766 39 H 8.770557 6.954210 9.648451 8.025206 9.319365 40 H 11.140735 10.190218 12.368389 11.516045 12.542557 41 H 11.187093 9.438327 12.113451 10.512220 11.808739 42 H 9.231356 8.412805 10.340085 9.614022 10.515531 43 H 2.935190 4.300493 4.264969 5.302337 5.289544 44 H 9.786242 8.143405 10.491056 8.971824 10.120247 45 H 1.084628 3.401054 2.132734 3.870824 3.385913 46 H 3.390417 1.083694 3.871464 2.148955 3.396114 47 H 2.148134 3.871908 1.084080 3.405003 2.155292 48 H 3.870499 2.148192 3.404946 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229768 3.324493 0.000000 34 H 9.832296 2.600336 1.779573 0.000000 35 H 8.272785 3.058827 4.255711 4.717504 0.000000 36 H 10.003943 2.497809 4.736511 4.539449 1.776681 37 H 9.097593 2.479707 4.891959 4.857318 1.774823 38 H 8.616274 4.034452 2.553431 3.474531 3.463060 39 H 10.468900 4.281094 4.507415 4.623603 3.497866 40 H 13.900831 4.514712 6.140998 4.682596 6.493135 41 H 12.953386 5.773604 6.576030 6.170872 5.545593 42 H 11.793726 4.750695 3.640954 2.545063 6.731832 43 H 6.630691 5.161690 4.657595 5.256081 5.931032 44 H 11.100954 6.907207 4.770740 5.186341 7.115289 45 H 4.585071 6.837376 5.980074 7.034183 6.638049 46 H 4.601957 5.569599 4.236660 5.782566 3.917329 47 H 2.672992 8.953387 7.704695 9.042203 8.149863 48 H 2.675110 8.045863 6.467099 8.129077 6.150865 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967253 4.805622 0.000000 39 H 3.106266 4.656229 2.418307 0.000000 40 H 5.015892 6.213999 6.027295 4.947687 0.000000 41 H 4.496466 6.265247 4.757472 2.498572 4.295690 42 H 6.249256 7.040960 4.525808 5.268848 4.283406 43 H 6.834173 5.632811 6.630818 8.308575 9.340895 44 H 7.179428 8.307633 3.721512 4.599653 6.795965 45 H 7.954399 6.669065 7.476388 9.284456 11.194555 46 H 5.593511 5.068644 4.187160 5.924930 9.419233 47 H 9.702728 8.500511 8.802271 10.710352 13.280668 48 H 7.897246 7.324849 6.270204 7.989343 11.843353 41 42 43 44 45 41 H 0.000000 42 H 6.057124 0.000000 43 H 10.454123 7.573201 0.000000 44 H 5.577055 4.162659 9.346098 0.000000 45 H 11.632351 9.325989 2.300776 10.309413 0.000000 46 H 8.412698 7.795655 4.762626 7.313106 4.292194 47 H 13.167690 11.193127 4.724822 11.460812 2.458070 48 H 10.446809 9.977208 6.318526 8.879800 4.954917 46 47 48 46 H 0.000000 47 H 4.955525 0.000000 48 H 2.482998 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832784 0.0629478 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0747333021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0325500439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 -0.000002 -0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1295 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3114 2876. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 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 -0.000000576 0.000000890 -0.000000900 2 9 0.000000304 -0.000000813 -0.000001147 3 9 0.000002294 0.000000967 0.000000449 4 8 0.000001172 0.000001598 0.000000677 5 7 0.000003552 0.000000730 0.000001991 6 7 0.000000847 0.000001373 -0.000001325 7 7 0.000001733 0.000000097 0.000001016 8 7 0.000002537 0.000002053 0.000005294 9 7 0.000001458 0.000002126 0.000000527 10 6 -0.000000451 -0.000000020 -0.000000402 11 6 -0.000000939 -0.000001068 -0.000000747 12 6 -0.000000453 0.000001106 0.000001773 13 6 0.000000690 0.000000511 -0.000001598 14 6 0.000000303 -0.000000408 -0.000002353 15 6 -0.000000205 -0.000003194 0.000000556 16 6 -0.000002336 -0.000000966 0.000000754 17 6 -0.000000577 0.000000733 -0.000000162 18 6 -0.000001527 0.000000352 -0.000000991 19 6 0.000003151 -0.000000140 0.000001641 20 6 0.000000637 0.000001227 0.000000518 21 6 -0.000004856 -0.000002536 -0.000000761 22 6 0.000001032 -0.000003294 -0.000000275 23 6 -0.000003742 0.000000398 -0.000002942 24 6 0.000000211 -0.000000088 -0.000000008 25 6 -0.000003085 -0.000002419 0.000000986 26 6 0.000000787 -0.000001145 0.000000489 27 6 0.000000038 0.000000797 -0.000001299 28 6 0.000000548 -0.000000689 0.000001262 29 6 -0.000000313 0.000000898 0.000000116 30 6 0.000000840 0.000001637 -0.000000698 31 6 -0.000002823 -0.000001721 0.000000370 32 1 -0.000000153 0.000000324 -0.000001359 33 1 0.000000065 -0.000001250 0.000000401 34 1 0.000000285 -0.000001056 0.000000211 35 1 -0.000000076 0.000001128 -0.000000880 36 1 0.000000197 0.000000844 -0.000001310 37 1 -0.000000254 0.000000578 -0.000001403 38 1 -0.000001008 0.000000440 0.000000492 39 1 0.000000196 0.000001372 0.000000257 40 1 -0.000000706 -0.000000561 -0.000000845 41 1 -0.000000195 0.000001642 -0.000000197 42 1 0.000000541 -0.000001197 0.000001170 43 1 0.000000242 -0.000001925 -0.000000985 44 1 0.000000655 0.000000445 0.000002419 45 1 -0.000000272 -0.000001090 -0.000001210 46 1 0.000000184 0.000000606 0.000000558 47 1 -0.000000027 -0.000000521 -0.000000596 48 1 0.000000075 0.000001228 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005294 RMS 0.000001403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002445 RMS 0.000000567 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= -3.46D-10 DEPred=-6.40D-10 R= 5.40D-01 Trust test= 5.40D-01 RLast= 4.30D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00142 0.00321 0.00332 0.00546 0.00675 Eigenvalues --- 0.00764 0.01006 0.01293 0.01479 0.01510 Eigenvalues --- 0.01759 0.01806 0.01858 0.02082 0.02100 Eigenvalues --- 0.02143 0.02153 0.02162 0.02180 0.02188 Eigenvalues --- 0.02190 0.02206 0.02212 0.02218 0.02220 Eigenvalues --- 0.02248 0.02269 0.02278 0.02288 0.02302 Eigenvalues --- 0.02466 0.02506 0.02521 0.02847 0.03856 Eigenvalues --- 0.04502 0.04882 0.05094 0.05546 0.05614 Eigenvalues --- 0.05635 0.05701 0.06052 0.06445 0.06570 Eigenvalues --- 0.07564 0.08017 0.08117 0.09338 0.12718 Eigenvalues --- 0.15023 0.15305 0.15904 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16012 Eigenvalues --- 0.16047 0.16086 0.16281 0.16354 0.17037 Eigenvalues --- 0.17637 0.18792 0.20630 0.21952 0.22202 Eigenvalues --- 0.22766 0.22936 0.23472 0.24025 0.24176 Eigenvalues --- 0.24450 0.24739 0.24831 0.24990 0.25099 Eigenvalues --- 0.25243 0.25294 0.25900 0.26658 0.27112 Eigenvalues --- 0.27550 0.28833 0.29197 0.30326 0.30878 Eigenvalues --- 0.31459 0.32648 0.32962 0.34151 0.34513 Eigenvalues --- 0.34576 0.34638 0.34807 0.34963 0.35166 Eigenvalues --- 0.35483 0.35487 0.35520 0.35591 0.35658 Eigenvalues --- 0.35680 0.35776 0.36000 0.36083 0.36270 Eigenvalues --- 0.37017 0.40306 0.40764 0.41988 0.42770 Eigenvalues --- 0.43235 0.43487 0.44998 0.45842 0.46561 Eigenvalues --- 0.46725 0.46910 0.47604 0.47743 0.47804 Eigenvalues --- 0.48548 0.49389 0.49827 0.50475 0.52036 Eigenvalues --- 0.53159 0.53469 0.55550 0.56757 0.61241 Eigenvalues --- 0.62905 0.66024 1.29258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.84956448D-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: 0.97909 0.02091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53045 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73713 -0.00000 -0.00000 -0.00000 -0.00000 2.73713 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19120 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 -0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06740 -0.00000 -0.00000 -0.00000 -0.00000 2.06740 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61954 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71343 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26944 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90871 -0.00000 -0.00000 -0.00000 -0.00000 1.90871 A14 1.92275 0.00000 0.00000 0.00000 0.00000 1.92275 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85649 -0.00000 -0.00000 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1.98577 -0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11482 0.00000 0.00000 0.00000 0.00000 2.11482 A38 2.18259 -0.00000 -0.00000 -0.00000 -0.00000 2.18259 A39 2.08224 -0.00000 -0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 -0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 -0.00000 0.00000 0.00000 2.09460 A45 2.00298 0.00000 -0.00000 0.00000 0.00000 2.00299 A46 2.07105 0.00000 -0.00000 0.00000 0.00000 2.07105 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04732 0.00000 -0.00000 0.00000 0.00000 2.04732 A49 2.11255 0.00000 0.00000 0.00000 0.00000 2.11255 A50 2.12331 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A51 2.06779 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 -0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 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2.10593 A73 2.07495 -0.00000 -0.00000 -0.00000 -0.00000 2.07495 A74 2.10231 0.00000 -0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 -0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 -0.00000 0.00000 0.00000 2.09086 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09482 0.00000 0.00000 0.00000 0.00000 2.09482 A82 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14051 -0.00000 -0.00000 -0.00001 -0.00001 3.14050 A85 3.14083 -0.00000 -0.00000 -0.00002 -0.00002 3.14082 D1 0.00693 -0.00000 -0.00000 -0.00003 -0.00003 0.00690 D2 -3.13829 -0.00000 -0.00000 -0.00001 -0.00001 -3.13831 D3 -0.00601 0.00000 0.00000 0.00002 0.00002 -0.00598 D4 3.12240 0.00000 0.00000 0.00001 0.00001 3.12240 D5 -2.82723 -0.00000 -0.00000 -0.00003 -0.00003 -2.82726 D6 -0.74190 -0.00000 -0.00000 -0.00004 -0.00004 -0.74193 D7 1.37392 -0.00000 -0.00000 -0.00003 -0.00003 1.37389 D8 3.03549 -0.00000 0.00000 -0.00001 -0.00001 3.03547 D9 0.01180 0.00000 -0.00000 0.00001 0.00001 0.01181 D10 -1.03354 0.00000 0.00000 0.00002 0.00002 -1.03352 D11 1.04952 -0.00000 0.00000 0.00002 0.00002 1.04954 D12 3.11566 0.00000 0.00000 0.00002 0.00002 3.11568 D13 1.96266 -0.00000 0.00000 -0.00001 -0.00001 1.96266 D14 -2.23747 -0.00000 0.00000 -0.00001 -0.00001 -2.23748 D15 -0.17132 -0.00000 0.00000 -0.00001 -0.00001 -0.17133 D16 -0.01811 -0.00000 -0.00000 -0.00003 -0.00003 -0.01814 D17 3.12770 0.00000 -0.00000 0.00000 0.00000 3.12770 D18 -3.02641 -0.00000 -0.00000 -0.00000 -0.00001 -3.02642 D19 0.11939 0.00000 -0.00000 0.00003 0.00003 0.11941 D20 -0.00574 0.00000 0.00000 0.00002 0.00002 -0.00572 D21 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 D22 0.00094 0.00000 0.00000 -0.00001 -0.00001 0.00093 D23 -3.12672 -0.00000 -0.00000 -0.00001 -0.00001 -3.12673 D24 -0.00208 0.00000 0.00000 0.00001 0.00002 -0.00207 D25 3.13377 -0.00000 -0.00000 -0.00001 -0.00001 3.13376 D26 0.01555 0.00000 0.00000 0.00004 0.00004 0.01559 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13046 D28 -0.00830 -0.00000 -0.00000 -0.00003 -0.00003 -0.00834 D29 3.13915 -0.00000 -0.00000 -0.00001 -0.00001 3.13914 D30 -0.90219 -0.00000 -0.00000 -0.00002 -0.00002 -0.90221 D31 1.26402 -0.00000 -0.00000 -0.00002 -0.00002 1.26400 D32 -2.97263 -0.00000 -0.00000 -0.00002 -0.00002 -2.97265 D33 -2.97259 0.00000 -0.00000 -0.00001 -0.00001 -2.97260 D34 -0.80639 0.00000 -0.00000 -0.00001 -0.00001 -0.80640 D35 1.24015 0.00000 -0.00000 -0.00001 -0.00001 1.24013 D36 1.19360 -0.00000 -0.00000 -0.00001 -0.00001 1.19358 D37 -2.92338 -0.00000 -0.00000 -0.00002 -0.00002 -2.92340 D38 -0.87685 -0.00000 -0.00000 -0.00002 -0.00002 -0.87687 D39 1.23721 -0.00000 0.00000 0.00001 0.00001 1.23721 D40 -0.84656 -0.00000 0.00000 0.00000 0.00000 -0.84655 D41 -2.95259 -0.00000 0.00000 0.00001 0.00001 -2.95258 D42 -2.99182 0.00000 0.00000 0.00000 0.00000 -2.99181 D43 1.20761 0.00000 0.00000 0.00000 0.00000 1.20761 D44 -0.89843 0.00000 0.00000 0.00000 0.00000 -0.89842 D45 -0.88320 -0.00000 0.00000 0.00000 0.00000 -0.88319 D46 -2.96696 -0.00000 0.00000 -0.00000 -0.00000 -2.96696 D47 1.21019 -0.00000 0.00000 0.00000 0.00000 1.21020 D48 -3.05758 0.00000 0.00000 0.00000 0.00000 -3.05758 D49 0.08100 0.00000 0.00000 0.00001 0.00001 0.08101 D50 1.16394 -0.00000 0.00000 0.00000 0.00000 1.16394 D51 -1.98066 -0.00000 0.00000 0.00000 0.00001 -1.98065 D52 -0.95433 -0.00000 0.00000 0.00000 0.00000 -0.95433 D53 2.18425 0.00000 0.00000 0.00001 0.00001 2.18426 D54 1.11752 0.00000 -0.00000 0.00002 0.00002 1.11753 D55 -0.98369 0.00000 -0.00000 0.00002 0.00002 -0.98368 D56 -3.07387 0.00000 -0.00000 0.00002 0.00002 -3.07385 D57 -1.06754 0.00000 -0.00000 0.00002 0.00002 -1.06752 D58 3.11444 0.00000 -0.00000 0.00002 0.00002 3.11446 D59 1.02426 0.00000 -0.00000 0.00002 0.00002 1.02428 D60 -3.12310 -0.00000 -0.00000 0.00002 0.00002 -3.12308 D61 1.05888 -0.00000 -0.00000 0.00002 0.00002 1.05889 D62 -1.03130 -0.00000 -0.00000 0.00002 0.00002 -1.03129 D63 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 D64 -1.21768 0.00000 0.00000 0.00002 0.00002 -1.21766 D65 -2.17884 -0.00000 0.00000 -0.00000 0.00000 -2.17884 D66 0.95870 0.00000 0.00000 0.00002 0.00002 0.95872 D67 -0.10690 0.00000 0.00000 0.00000 0.00000 -0.10690 D68 3.03063 0.00000 0.00000 0.00002 0.00002 3.03065 D69 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D70 3.13388 0.00000 0.00000 0.00000 0.00000 3.13389 D71 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13605 -0.00000 -0.00000 -0.00000 -0.00000 -3.13605 D74 0.01367 -0.00000 -0.00000 -0.00000 -0.00000 0.01367 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D77 3.13821 0.00000 0.00000 0.00000 0.00000 3.13822 D78 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 -0.00000 -0.00000 0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 -0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13416 -0.00000 -0.00000 -0.00000 -0.00000 3.13416 D84 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00427 -0.00000 -0.00000 -0.00001 -0.00002 0.00425 D86 -3.12281 -0.00000 -0.00000 0.00000 0.00000 -3.12280 D87 3.13063 -0.00000 -0.00000 -0.00001 -0.00001 3.13062 D88 0.00356 0.00000 -0.00000 0.00001 0.00001 0.00356 D89 -2.93459 0.00000 -0.00000 0.00002 0.00002 -2.93457 D90 0.20889 0.00000 -0.00000 0.00002 0.00002 0.20891 D91 0.22276 -0.00000 -0.00000 0.00002 0.00001 0.22277 D92 -2.91694 -0.00000 -0.00000 0.00002 0.00001 -2.91693 D93 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 -0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 -0.00000 0.00000 0.00000 -3.12965 D102 0.02637 0.00000 -0.00000 0.00000 0.00000 0.02638 D103 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D104 -3.11710 0.00000 -0.00000 0.00000 0.00000 -3.11710 D105 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12248 D112 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 -0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.424767D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749449 -1.719695 2.594762 2 9 0 -3.548506 -0.954924 1.778512 3 9 0 -6.994546 -0.945076 -1.383000 4 8 0 -0.814700 0.222580 -1.278025 5 7 0 -2.097959 2.014375 0.698577 6 7 0 1.549811 -1.063092 0.252810 7 7 0 -1.832664 2.723066 -0.422907 8 7 0 -3.638063 3.568508 0.633425 9 7 0 8.612150 1.019683 -1.665193 10 6 0 -1.509673 -0.228800 -0.144028 11 6 0 -0.881544 -1.592062 0.276919 12 6 0 -1.347358 0.810962 0.992397 13 6 0 -2.997383 -0.431857 -0.467397 14 6 0 -0.813229 -2.562906 -0.906255 15 6 0 0.483070 -1.423739 0.893556 16 6 0 -3.942584 -0.781252 0.494748 17 6 0 -3.470322 -0.266404 -1.769008 18 6 0 2.649738 -0.992349 1.080791 19 6 0 -5.287172 -0.959137 0.221172 20 6 0 -4.810834 -0.435661 -2.096703 21 6 0 -3.181631 2.524994 1.303424 22 6 0 2.404297 -1.311064 2.387669 23 6 0 -5.698487 -0.778917 -1.090278 24 6 0 3.943155 -0.575756 0.505413 25 6 0 -2.782792 3.642542 -0.414555 26 6 0 5.141571 -0.713911 1.215419 27 6 0 3.975169 -0.026290 -0.781561 28 6 0 6.343811 -0.303431 0.662347 29 6 0 5.172808 0.385579 -1.344661 30 6 0 6.363286 0.250382 -0.622609 31 6 0 7.607156 0.675825 -1.200143 32 1 0 -1.539505 -2.010898 1.044083 33 1 0 -0.290349 1.069751 1.080973 34 1 0 -1.705070 0.422695 1.945126 35 1 0 -0.146071 -2.170482 -1.674243 36 1 0 -1.805650 -2.709207 -1.339323 37 1 0 -0.434466 -3.531948 -0.572771 38 1 0 -0.993004 1.173781 -1.371685 39 1 0 -2.753583 -0.004746 -2.537696 40 1 0 -5.985369 -1.226488 1.003846 41 1 0 -5.166854 -0.304891 -3.111203 42 1 0 -3.589783 2.111681 2.214405 43 1 0 3.087494 -1.316008 3.223794 44 1 0 -2.853392 4.391751 -1.189526 45 1 0 5.144360 -1.157795 2.205053 46 1 0 3.046713 0.073236 -1.331520 47 1 0 7.268779 -0.414793 1.216659 48 1 0 5.191323 0.813004 -2.340818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441121 0.000000 3 F 8.740256 4.676585 0.000000 4 O 4.606242 4.266454 6.290066 0.000000 5 N 5.064240 3.476649 6.088339 2.960446 0.000000 6 N 2.560555 5.322810 8.700335 3.096339 4.793301 7 N 5.959174 4.617139 6.404847 2.831944 1.352905 8 N 7.145782 4.666979 5.975315 4.777055 2.188949 9 N 9.352725 12.792175 15.732414 9.468409 11.012867 10 C 3.850632 2.894868 5.668504 1.404521 2.467367 11 C 2.837045 3.126246 6.367315 2.390657 3.829340 12 C 3.656282 2.929400 6.373140 2.405147 1.448425 13 C 5.007404 2.370959 4.132679 2.418576 2.855260 14 C 3.925568 4.156359 6.407288 2.810186 5.017720 15 C 1.747183 4.154100 7.831128 3.018334 4.303529 16 C 5.225505 1.354072 3.587094 3.732835 3.355550 17 C 6.241875 3.614564 3.609675 2.744539 3.629643 18 C 2.536185 6.237503 9.954130 4.363759 5.632682 19 C 6.530940 2.334156 2.342795 4.862824 4.386430 20 C 7.387512 4.108577 2.353183 4.131901 4.601735 21 C 5.927759 3.531309 5.813483 4.191343 1.341983 22 C 1.717087 5.994479 10.133614 5.113836 5.846528 23 C 7.486018 3.589339 1.339053 4.988950 4.895537 24 C 3.984185 7.608517 11.105665 5.143459 6.575800 25 C 7.091283 5.150977 6.302618 4.039197 2.087819 26 C 4.712210 8.711636 12.413322 6.524679 7.753803 27 C 4.967136 8.001376 11.024542 4.821955 6.575561 28 C 6.085796 9.976382 13.509512 7.435456 8.754257 29 C 6.286281 9.360154 12.239960 5.990097 7.726050 30 C 6.763715 10.269458 13.432758 7.207900 8.743562 31 C 8.195606 11.661069 14.692530 8.434403 9.979284 32 H 2.780056 2.385488 6.064996 3.302415 4.078488 33 H 3.339722 3.898906 7.421385 2.560764 2.075089 34 H 3.322126 2.307347 6.397325 3.349851 2.059537 35 H 4.385154 4.997566 6.963336 2.516108 5.191644 36 H 4.794235 3.979441 5.480758 3.095338 5.152738 37 H 3.836559 4.676198 7.098100 3.839067 5.928341 38 H 5.209707 4.581018 6.364604 0.972291 2.492691 39 H 6.446271 4.490478 4.494809 2.323299 3.870421 40 H 6.937726 2.571411 2.606657 5.834599 5.070339 41 H 8.340405 5.191427 2.595570 4.751844 5.414013 42 H 5.801125 3.097705 5.820438 4.844260 2.129023 43 H 2.454607 6.801155 11.090882 6.153108 6.660112 44 H 8.040589 6.154622 6.757833 4.641776 3.128503 45 H 4.447791 8.705689 12.659874 7.039010 8.048809 46 H 4.889551 7.363853 10.092892 3.864670 5.861481 47 H 6.789963 10.845325 14.507993 8.483650 9.690462 48 H 7.106670 9.822376 12.349237 6.127841 7.988419 6 7 8 9 10 6 N 0.000000 7 N 5.121789 0.000000 8 N 6.964957 2.256120 0.000000 9 N 7.608766 10.655464 12.721944 0.000000 10 C 3.195929 2.982551 4.421994 10.311350 0.000000 11 C 2.488348 4.473780 5.861482 10.036097 1.558917 12 C 3.528832 2.427910 3.602812 10.310099 1.548842 13 C 4.646948 3.363344 4.198237 11.761077 1.535930 14 C 3.029329 5.405032 6.924200 10.111810 2.552268 15 C 1.295591 4.928660 6.478730 8.865633 2.544697 16 C 5.504940 4.192147 4.362611 12.865848 2.575324 17 C 5.470301 3.664811 4.528396 12.151169 2.546786 18 C 1.378549 6.013097 7.780617 6.865789 4.402714 19 C 6.837846 5.089900 4.836226 14.165636 3.864746 20 C 6.809676 4.652811 4.986217 13.508543 3.841016 21 C 6.030315 2.199810 1.321420 12.254465 3.531848 22 C 2.312846 6.490407 7.962268 7.771454 4.785389 23 C 7.377158 5.258693 5.110440 14.434674 4.329455 24 C 2.455484 6.715958 8.640960 5.390405 5.502316 25 C 6.431160 1.322214 1.354707 11.759600 4.084276 26 C 3.734874 7.945872 9.785694 4.831996 6.806062 27 C 2.833239 6.435722 8.537334 4.834921 5.525482 28 C 4.871062 8.785909 10.706566 3.509051 7.895126 29 C 4.216239 7.442453 9.574723 3.511965 6.817223 30 C 5.065681 8.563156 10.612001 2.595418 7.902034 31 C 6.467328 9.690484 11.755192 1.159536 9.222271 32 H 3.326908 4.964717 5.975145 10.935295 2.142048 33 H 2.936164 2.715481 4.201342 9.316566 2.161854 34 H 3.957997 3.303871 3.918311 10.946955 2.197086 35 H 2.795687 5.325152 7.103193 9.321141 2.823313 36 H 4.062475 5.509096 6.830753 11.069841 2.769251 37 H 3.273254 6.411132 7.882539 10.185872 3.500096 38 H 3.756128 2.001372 4.092862 9.610873 1.934250 39 H 5.237005 3.572308 4.858648 11.445112 2.706873 40 H 7.574278 5.905891 5.351546 15.008551 4.727034 41 H 7.550169 5.245215 5.600237 13.917844 4.710085 42 H 6.351572 3.227487 2.150389 12.850327 3.920066 43 H 3.354874 7.336245 8.706413 7.738182 5.801567 44 H 7.157083 2.100976 2.148625 11.960591 4.924240 45 H 4.091577 8.405125 10.096481 5.634339 7.117399 46 H 2.458060 5.626321 7.795137 5.655191 4.718264 47 H 5.835743 9.765787 11.626094 3.488186 8.885228 48 H 4.848428 7.527490 9.715811 3.493028 7.128435 11 12 13 14 15 11 C 0.000000 12 C 2.550179 0.000000 13 C 2.525244 2.529462 0.000000 14 C 1.532026 3.908089 3.082936 0.000000 15 C 1.506900 2.890351 3.866469 2.493474 0.000000 16 C 3.174086 3.085125 1.393271 3.863931 4.489794 17 C 3.555974 3.645963 1.394717 3.616408 4.904893 18 C 3.670943 4.385946 5.882263 4.290355 2.217116 19 C 4.451208 4.387502 2.448527 4.884601 5.827834 20 C 4.733990 4.805442 2.437880 4.682220 6.159820 21 C 4.826413 2.529665 3.451481 6.031479 5.402826 22 C 3.915480 4.530419 6.172727 4.771742 2.436428 23 C 5.072807 5.079131 2.793634 5.204059 6.524036 24 C 4.935870 5.490871 7.009860 5.344601 3.583562 25 C 5.611948 3.472439 4.080388 6.529053 6.168000 26 C 6.158722 6.669421 8.315889 6.586344 4.723249 27 C 5.211495 5.672496 6.991399 5.420214 4.117479 28 C 7.349482 7.778488 9.410139 7.667396 5.971334 29 C 6.572349 6.939406 8.257713 6.687183 5.502444 30 C 7.529364 7.897881 9.386782 7.713457 6.299077 31 C 8.909717 9.220022 10.687381 9.026551 7.716498 32 H 1.094018 2.828866 2.627423 2.153139 2.111451 33 H 2.842757 1.091827 3.461259 4.173569 2.617403 34 H 2.742326 1.089221 2.867158 4.223691 3.050094 35 H 2.163914 4.176490 3.550954 1.090368 2.747187 36 H 2.171226 4.247180 2.714187 1.092635 3.446218 37 H 2.164488 4.705740 4.023706 1.092572 2.727001 38 H 3.221833 2.417868 2.722746 3.769851 3.749297 39 H 3.734455 3.886438 2.127910 3.601493 4.925744 40 H 5.168277 5.065814 3.424040 5.673229 6.472386 41 H 5.612492 5.716049 3.422344 5.377219 7.015096 42 H 4.980574 2.865946 3.743338 6.268934 5.552655 43 H 4.951115 5.401022 7.171634 5.816158 3.496374 44 H 6.468745 4.455443 4.879487 7.253259 7.020765 45 H 6.341752 6.891222 8.599823 6.866400 4.849575 46 H 4.559769 5.025205 6.126412 4.693532 3.710008 47 H 8.288356 8.705779 10.403385 8.627862 6.867912 48 H 7.036804 7.339256 8.492013 7.036291 6.134480 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789954 0.000000 19 C 1.383620 2.782380 7.983395 0.000000 20 C 2.754798 1.390326 8.128131 2.423525 0.000000 21 C 3.487732 4.161140 6.813673 4.212332 4.793814 22 C 6.644302 7.271893 1.367388 7.998516 8.540143 23 C 2.365483 2.384966 8.628555 1.386204 1.385151 24 C 7.888423 7.760691 1.475648 9.242657 9.133617 25 C 4.662821 4.193697 7.295934 5.277454 4.855339 26 C 9.112945 9.125336 2.510953 10.478900 10.492757 27 C 8.055417 7.514522 2.481610 9.363046 8.893314 28 C 10.298850 10.110888 3.780989 11.657802 11.491560 29 C 9.372049 8.678067 3.761301 10.661674 10.045553 30 C 10.417472 9.913685 4.270409 11.743427 11.291793 31 C 11.764022 11.132022 5.706264 13.075050 12.499828 32 H 2.754739 3.832074 4.311443 3.978491 4.800782 33 H 4.136266 4.474363 3.591151 5.461125 5.727014 34 H 2.925671 4.169623 4.659804 4.208673 5.169035 35 H 4.587809 3.832119 4.098142 5.611673 4.994806 36 H 3.412816 2.987147 5.353040 4.197486 3.843666 37 H 4.583974 4.616403 4.323904 5.549636 5.573326 38 H 4.000718 2.892940 4.896563 5.052367 4.206160 39 H 3.348492 1.083079 6.577590 3.865396 2.147661 40 H 2.151833 3.864704 8.638623 1.082374 3.408569 41 H 3.837791 2.163607 8.896321 3.398123 1.083080 42 H 3.383896 4.640812 7.060574 4.035348 5.154180 43 H 7.560135 8.308711 2.211073 8.903826 9.563801 44 H 5.548250 4.734428 8.026662 6.045275 5.287576 45 H 9.254160 9.528929 2.741255 10.620363 10.868877 46 H 7.274316 6.540526 2.666891 8.539923 7.911102 47 H 11.240556 11.147399 4.656992 12.607110 12.525808 48 H 9.695893 8.747352 4.628862 10.931749 10.082753 21 22 23 24 25 21 C 0.000000 22 C 6.862472 0.000000 23 C 4.793767 8.833709 0.000000 24 C 7.811149 2.540009 9.774905 0.000000 25 C 2.087927 7.700427 5.339211 7.992418 0.000000 26 C 8.931626 3.037010 11.082749 1.399784 9.188636 27 C 7.878833 3.763283 9.707799 1.399728 7.698381 28 C 9.957159 4.417219 12.178453 2.421144 10.001265 29 C 9.021425 4.947073 10.936445 2.420534 8.646646 30 C 9.999446 5.212819 12.114642 2.794991 9.757089 31 C 11.228766 6.624942 13.385383 4.230872 10.833724 32 H 4.830958 4.224756 4.834295 5.692921 5.969487 33 H 3.244492 3.825814 6.113908 4.578375 3.881769 34 H 2.647957 4.482038 5.157996 5.913723 4.134851 35 H 6.334716 4.872588 5.753850 4.900595 6.506179 36 H 6.022815 5.793870 4.352266 6.403392 6.492667 37 H 6.910396 4.664237 5.962961 5.391208 7.550694 38 H 3.711074 5.643479 5.102332 5.563277 3.195969 39 H 4.619201 7.250477 3.371471 7.377863 4.220343 40 H 4.693006 8.503447 2.160550 9.962303 5.997984 41 H 5.606986 9.411287 2.142773 9.805384 5.342087 42 H 1.080417 6.904651 4.870638 8.178516 3.147411 43 H 7.598885 1.079762 9.802711 2.944439 8.502062 44 H 3.131664 8.541763 5.902560 8.587316 1.080221 45 H 9.148662 2.750415 11.338875 2.161120 9.630438 46 H 7.193491 4.020118 8.789931 2.144557 6.896659 47 H 10.856378 5.083084 13.175907 3.404637 10.961611 48 H 9.290736 5.885386 11.076372 3.404058 8.677746 26 27 28 29 30 26 C 0.000000 27 C 2.412725 0.000000 28 C 1.385555 2.787856 0.000000 29 C 2.786371 1.386023 2.423647 0.000000 30 C 2.408484 2.409340 1.399357 1.398883 0.000000 31 C 3.720942 3.722836 2.454354 2.455845 1.435882 32 H 6.807959 6.138670 8.075137 7.516937 8.387214 33 H 5.718853 4.781734 6.787706 6.016467 6.916966 34 H 6.978599 6.316765 8.182742 7.624256 8.468844 35 H 6.199267 4.730651 7.145916 5.910377 7.024120 36 H 7.666277 6.397422 8.729728 7.633912 8.718048 37 H 6.498550 5.637208 7.608803 6.883630 7.779328 38 H 6.920224 5.145014 7.755534 6.216047 7.451764 39 H 8.770533 6.954177 9.648423 8.025171 9.319332 40 H 11.140749 10.190214 12.368400 11.516039 12.542559 41 H 11.187073 9.438297 12.113426 10.512185 11.808707 42 H 9.231386 8.412801 10.340113 9.614020 10.515544 43 H 2.935187 4.300488 4.264964 5.302331 5.289537 44 H 9.786265 8.143388 10.491078 8.971810 10.120252 45 H 1.084627 3.401055 2.132735 3.870824 3.385914 46 H 3.390418 1.083694 3.871465 2.148956 3.396115 47 H 2.148135 3.871910 1.084080 3.405003 2.155291 48 H 3.870500 2.148192 3.404947 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229778 3.324478 0.000000 34 H 9.832311 2.600320 1.779573 0.000000 35 H 8.272773 3.058827 4.255719 4.717507 0.000000 36 H 10.003936 2.497817 4.736507 4.539441 1.776682 37 H 9.097617 2.479702 4.891960 4.857308 1.774824 38 H 8.616272 4.034449 2.553444 3.474536 3.463082 39 H 10.468865 4.281094 4.507420 4.623611 3.497868 40 H 13.900830 4.514712 6.141003 4.682603 6.493126 41 H 12.953350 5.773606 6.576039 6.170883 5.545588 42 H 11.793738 4.750679 3.640955 2.545060 6.731839 43 H 6.630683 5.161698 4.657612 5.256115 5.931006 44 H 11.100958 6.907186 4.770748 5.186337 7.115296 45 H 4.585071 6.837374 5.980099 7.034217 6.638007 46 H 4.601958 5.569604 4.236643 5.782557 3.917346 47 H 2.672990 8.953390 7.704719 9.042235 8.149832 48 H 2.675109 8.045870 6.467093 8.129077 6.150877 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967246 4.805634 0.000000 39 H 3.106249 4.656220 2.418294 0.000000 40 H 5.015869 6.213967 6.027283 4.947687 0.000000 41 H 4.496442 6.265224 4.757459 2.498575 4.295688 42 H 6.249246 7.040946 4.525810 5.268867 4.283416 43 H 6.834171 5.632805 6.630832 8.308571 9.340932 44 H 7.179402 8.307622 3.721499 4.599642 6.795937 45 H 7.954378 6.669049 7.476399 9.284433 11.194574 46 H 5.593521 5.068694 4.187138 5.924894 9.419220 47 H 9.702713 8.500512 8.802281 10.710325 13.280684 48 H 7.897253 7.324896 6.270190 7.989306 11.843341 41 42 43 44 45 41 H 0.000000 42 H 6.057151 0.000000 43 H 10.454129 7.573239 0.000000 44 H 5.577041 4.162659 9.346124 0.000000 45 H 11.632333 9.326029 2.300775 10.309446 0.000000 46 H 8.412665 7.795635 4.762620 7.313068 4.292192 47 H 13.167667 11.193165 4.724820 11.460844 2.458074 48 H 10.446770 9.977196 6.318520 8.879771 4.954917 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483001 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832778 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0752894069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0331061151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000004 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2460 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2816 2621. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000489 -0.000001541 -0.000000563 2 9 0.000000137 -0.000000918 -0.000000598 3 9 0.000001453 0.000000844 0.000000025 4 8 -0.000000331 0.000001103 0.000000475 5 7 0.000001888 -0.000000921 0.000001013 6 7 0.000000857 -0.000000670 -0.000001806 7 7 0.000000236 -0.000000044 0.000001751 8 7 -0.000001301 -0.000000466 0.000002231 9 7 0.000000810 0.000001287 0.000000237 10 6 0.000000033 0.000000061 -0.000000639 11 6 -0.000000468 -0.000001097 -0.000000880 12 6 -0.000000909 0.000000032 0.000001167 13 6 0.000000801 0.000000530 -0.000000314 14 6 0.000000241 0.000000211 -0.000001499 15 6 -0.000000529 -0.000000291 0.000000135 16 6 -0.000001208 -0.000000346 -0.000000265 17 6 -0.000000171 0.000000803 0.000000037 18 6 -0.000000643 -0.000000132 -0.000000417 19 6 0.000001776 -0.000000258 0.000000802 20 6 0.000000620 0.000001336 0.000000024 21 6 -0.000000949 0.000000142 0.000001266 22 6 -0.000000096 -0.000001503 -0.000000610 23 6 -0.000002481 0.000000445 -0.000001370 24 6 0.000000032 -0.000000075 -0.000000042 25 6 0.000000099 0.000000216 0.000002339 26 6 0.000000074 -0.000000896 0.000000164 27 6 0.000000131 0.000000248 -0.000000387 28 6 0.000000647 -0.000000505 0.000000623 29 6 -0.000000474 0.000000948 -0.000000441 30 6 0.000000085 0.000000683 -0.000000074 31 6 -0.000001155 -0.000000038 0.000000673 32 1 -0.000000007 -0.000000100 -0.000001295 33 1 -0.000000061 -0.000000881 0.000000381 34 1 0.000000351 -0.000001014 0.000000408 35 1 -0.000000030 0.000001014 -0.000001155 36 1 0.000000150 0.000000728 -0.000001329 37 1 -0.000000056 0.000000423 -0.000001700 38 1 -0.000000492 0.000000416 0.000000606 39 1 0.000000095 0.000001450 -0.000000080 40 1 -0.000000373 -0.000000558 -0.000000771 41 1 -0.000000081 0.000001704 -0.000000182 42 1 0.000000630 -0.000001354 0.000001147 43 1 -0.000000033 -0.000001820 -0.000000795 44 1 0.000000204 0.000000522 0.000002447 45 1 -0.000000036 -0.000001043 -0.000001003 46 1 0.000000039 0.000000692 0.000000216 47 1 -0.000000045 -0.000000546 -0.000000413 48 1 0.000000054 0.000001179 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000000874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001522 RMS 0.000000295 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= -3.71D-10 DEPred=-3.42D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.40D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00247 0.00273 0.00347 0.00543 0.00676 Eigenvalues --- 0.00824 0.00994 0.01262 0.01374 0.01517 Eigenvalues --- 0.01705 0.01807 0.01857 0.02081 0.02100 Eigenvalues --- 0.02152 0.02154 0.02168 0.02179 0.02187 Eigenvalues --- 0.02190 0.02208 0.02214 0.02217 0.02220 Eigenvalues --- 0.02249 0.02271 0.02278 0.02287 0.02302 Eigenvalues --- 0.02482 0.02505 0.02611 0.02880 0.03862 Eigenvalues --- 0.04632 0.04898 0.05106 0.05569 0.05632 Eigenvalues --- 0.05691 0.05898 0.06267 0.06400 0.06834 Eigenvalues --- 0.07599 0.08031 0.08130 0.09271 0.12647 Eigenvalues --- 0.14778 0.15460 0.15909 0.15995 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16022 Eigenvalues --- 0.16039 0.16080 0.16205 0.16359 0.17096 Eigenvalues --- 0.17646 0.19119 0.20394 0.22006 0.22208 Eigenvalues --- 0.22798 0.22972 0.23385 0.24043 0.24157 Eigenvalues --- 0.24419 0.24751 0.24803 0.24913 0.25000 Eigenvalues --- 0.25105 0.25301 0.25898 0.26703 0.26984 Eigenvalues --- 0.27628 0.28821 0.29382 0.30840 0.30862 Eigenvalues --- 0.31460 0.32935 0.33069 0.34192 0.34513 Eigenvalues --- 0.34566 0.34650 0.34807 0.34964 0.35154 Eigenvalues --- 0.35482 0.35487 0.35528 0.35581 0.35643 Eigenvalues --- 0.35731 0.35773 0.36005 0.36118 0.36333 Eigenvalues --- 0.37145 0.40224 0.40501 0.42000 0.42749 Eigenvalues --- 0.43190 0.43893 0.44897 0.45908 0.46482 Eigenvalues --- 0.46722 0.46873 0.47603 0.47712 0.47759 Eigenvalues --- 0.48260 0.49032 0.49854 0.50339 0.52216 Eigenvalues --- 0.53172 0.53474 0.55136 0.56456 0.61226 Eigenvalues --- 0.63018 0.65442 1.29088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.73186052D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46695540D-03 Quartic linear search produced a step of -0.01870. Iteration 1 RMS(Cart)= 0.00006661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30169 R2 3.24482 -0.00000 -0.00000 0.00000 0.00000 3.24483 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73713 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56002 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 -0.00000 0.00000 0.00000 1.87516 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90871 0.00000 0.00000 0.00000 0.00000 1.90871 A14 1.92275 0.00000 -0.00000 0.00000 0.00000 1.92275 A15 1.94292 0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90262 0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89781 0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89663 -0.00000 0.00000 -0.00000 -0.00000 1.89663 A25 1.94772 0.00000 -0.00000 0.00000 0.00000 1.94772 A26 1.90866 -0.00000 -0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 -0.00000 0.00000 0.00000 2.10510 A29 2.03105 0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 -0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 0.00000 1.90157 A34 1.89872 0.00000 -0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11482 0.00000 -0.00000 0.00000 0.00000 2.11483 A38 2.18259 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.515209D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749453 -1.719686 2.594762 2 9 0 -3.548513 -0.954943 1.778499 3 9 0 -6.994533 -0.945029 -1.383033 4 8 0 -0.814687 0.222607 -1.278001 5 7 0 -2.097963 2.014366 0.698624 6 7 0 1.549815 -1.063097 0.252809 7 7 0 -1.832662 2.723080 -0.422845 8 7 0 -3.638123 3.568443 0.633447 9 7 0 8.612155 1.019646 -1.665224 10 6 0 -1.509667 -0.228792 -0.144016 11 6 0 -0.881541 -1.592059 0.276917 12 6 0 -1.347356 0.810954 0.992426 13 6 0 -2.997375 -0.431842 -0.467399 14 6 0 -0.813225 -2.562897 -0.906263 15 6 0 0.483075 -1.423743 0.893556 16 6 0 -3.942583 -0.781251 0.494735 17 6 0 -3.470305 -0.266363 -1.769009 18 6 0 2.649741 -0.992345 1.080789 19 6 0 -5.287169 -0.959126 0.221148 20 6 0 -4.810817 -0.435609 -2.096716 21 6 0 -3.181676 2.524934 1.303442 22 6 0 2.404302 -1.311057 2.387668 23 6 0 -5.698476 -0.778880 -1.090303 24 6 0 3.943159 -0.575757 0.505406 25 6 0 -2.782827 3.642520 -0.414508 26 6 0 5.141563 -0.713806 1.215455 27 6 0 3.975186 -0.026405 -0.781616 28 6 0 6.343802 -0.303335 0.662376 29 6 0 5.172825 0.385453 -1.344724 30 6 0 6.363290 0.250362 -0.622631 31 6 0 7.607159 0.675792 -1.200173 32 1 0 -1.539502 -2.010897 1.044079 33 1 0 -0.290348 1.069744 1.081002 34 1 0 -1.705064 0.422671 1.945150 35 1 0 -0.146055 -2.170472 -1.674241 36 1 0 -1.805642 -2.709185 -1.339342 37 1 0 -0.434475 -3.531944 -0.572780 38 1 0 -0.993002 1.173807 -1.371652 39 1 0 -2.753559 -0.004692 -2.537686 40 1 0 -5.985375 -1.226487 1.003810 41 1 0 -5.166831 -0.304817 -3.111216 42 1 0 -3.589838 2.111597 2.214407 43 1 0 3.087499 -1.316002 3.223792 44 1 0 -2.853427 4.391737 -1.189471 45 1 0 5.144342 -1.157596 2.205131 46 1 0 3.046739 0.073041 -1.331606 47 1 0 7.268761 -0.414612 1.216721 48 1 0 5.191350 0.812787 -2.340921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441130 0.000000 3 F 8.740267 4.676584 0.000000 4 O 4.606228 4.266453 6.290064 0.000000 5 N 5.064214 3.476640 6.088326 2.960447 0.000000 6 N 2.560554 5.322817 8.700334 3.096334 4.793309 7 N 5.959148 4.617133 6.404834 2.831948 1.352906 8 N 7.145761 4.666925 5.975208 4.777033 2.188949 9 N 9.352727 12.792188 15.732396 9.468398 11.012896 10 C 3.850622 2.894866 5.668502 1.404522 2.467366 11 C 2.837047 3.126244 6.367319 2.390660 3.829337 12 C 3.656259 2.929402 6.373138 2.405146 1.448424 13 C 5.007404 2.370959 4.132677 2.418575 2.855256 14 C 3.925575 4.156352 6.407291 2.810200 5.017724 15 C 1.747181 4.154106 7.831133 3.018330 4.303528 16 C 5.225512 1.354071 3.587093 3.732835 3.355543 17 C 6.241875 3.614564 3.609674 2.744537 3.629637 18 C 2.536185 6.237512 9.954129 4.363744 5.632678 19 C 6.530950 2.334156 2.342795 4.862822 4.386420 20 C 7.387518 4.108577 2.353183 4.131899 4.601726 21 C 5.927739 3.531259 5.813404 4.191325 1.341984 22 C 1.717088 5.994491 10.133621 5.113820 5.846512 23 C 7.486028 3.589340 1.339052 4.988948 4.895527 24 C 3.984186 7.608528 11.105660 5.143445 6.575806 25 C 7.091259 5.150943 6.302548 4.039183 2.087818 26 C 4.712209 8.711636 12.413317 6.524654 7.753759 27 C 4.967140 8.001401 11.024532 4.821959 6.575636 28 C 6.085795 9.976383 13.509502 7.435432 8.754224 29 C 6.286286 9.360178 12.239946 5.990098 7.726124 30 C 6.763718 10.269471 13.432744 7.207887 8.743582 31 C 8.195608 11.661081 14.692513 8.434390 9.979309 32 H 2.780061 2.385485 6.065007 3.302417 4.078476 33 H 3.339698 3.898911 7.421380 2.560756 2.075089 34 H 3.322100 2.307357 6.397334 3.349851 2.059536 35 H 4.385149 4.997564 6.963345 2.516129 5.191658 36 H 4.794246 3.979434 5.480761 3.095344 5.152736 37 H 3.836572 4.676182 7.098098 3.839082 5.928340 38 H 5.209693 4.581011 6.364587 0.972291 2.492693 39 H 6.446265 4.490477 4.494810 2.323294 3.870414 40 H 6.937743 2.571415 2.606653 5.834599 5.070329 41 H 8.340411 5.191428 2.595570 4.751842 5.414004 42 H 5.801108 3.097643 5.820351 4.844241 2.129024 43 H 2.454608 6.801169 11.090889 6.153090 6.660093 44 H 8.040564 6.154590 6.757758 4.641761 3.128502 45 H 4.447787 8.705678 12.659874 7.038977 8.048720 46 H 4.889556 7.363889 10.092882 3.864694 5.861615 47 H 6.789962 10.845320 14.507984 8.483620 9.690401 48 H 7.106676 9.822408 12.349220 6.127854 7.988536 6 7 8 9 10 6 N 0.000000 7 N 5.121796 0.000000 8 N 6.964966 2.256121 0.000000 9 N 7.608765 10.655486 12.722011 0.000000 10 C 3.195929 2.982553 4.421965 10.311351 0.000000 11 C 2.488348 4.473781 5.861454 10.036094 1.558917 12 C 3.528839 2.427908 3.602808 10.310117 1.548844 13 C 4.646948 3.363343 4.198178 11.761071 1.535930 14 C 3.029324 5.405043 6.924167 10.111796 2.552273 15 C 1.295592 4.928660 6.478723 8.865633 2.544697 16 C 5.504944 4.192142 4.362542 12.865850 2.575324 17 C 5.470296 3.664805 4.528322 12.151149 2.546785 18 C 1.378548 6.013089 7.780626 6.865790 4.402708 19 C 6.837848 5.089891 4.836138 14.165633 3.864745 20 C 6.809673 4.652802 4.986124 13.508521 3.841016 21 C 6.030324 2.199812 1.321419 12.254523 3.531821 22 C 2.312846 6.490386 7.962269 7.771457 4.785381 23 C 7.377158 5.258683 5.110342 14.434660 4.329455 24 C 2.455484 6.715957 8.640986 5.390405 5.502313 25 C 6.431168 1.322215 1.354707 11.759650 4.084257 26 C 3.734882 7.945818 9.785667 4.831995 6.806046 27 C 2.833229 6.435796 8.537436 4.834922 5.525496 28 C 4.871067 8.785866 10.706555 3.509049 7.895112 29 C 4.216232 7.442527 9.574832 3.511967 6.817236 30 C 5.065680 8.563170 10.612053 2.595417 7.902032 31 C 6.467326 9.690503 11.755253 1.159536 9.222270 32 H 3.326908 4.964710 5.975104 10.935294 2.142045 33 H 2.936173 2.715476 4.201357 9.316588 2.161852 34 H 3.958000 3.303871 3.918311 10.946972 2.197088 35 H 2.795671 5.325175 7.103177 9.321115 2.823322 36 H 4.062468 5.509101 6.830703 11.069818 2.769251 37 H 3.273257 6.411141 7.882502 10.185869 3.500098 38 H 3.756133 2.001376 4.092844 9.610879 1.934249 39 H 5.236995 3.572302 4.858584 11.445083 2.706871 40 H 7.574284 5.905882 5.351459 15.008555 4.727035 41 H 7.550164 5.245205 5.600142 13.917814 4.710085 42 H 6.351582 3.227488 2.150388 12.850390 3.920038 43 H 3.354873 7.336220 8.706416 7.738188 5.801559 44 H 7.157090 2.100975 2.148625 11.960641 4.924222 45 H 4.091591 8.405028 10.096402 5.634337 7.117373 46 H 2.458040 5.626465 7.795297 5.655194 4.718295 47 H 5.835751 9.765715 11.626051 3.488181 8.885208 48 H 4.848417 7.527614 9.715972 3.493031 7.128458 11 12 13 14 15 11 C 0.000000 12 C 2.550178 0.000000 13 C 2.525245 2.529465 0.000000 14 C 1.532028 3.908092 3.082938 0.000000 15 C 1.506901 2.890350 3.866471 2.493474 0.000000 16 C 3.174087 3.085128 1.393273 3.863928 4.489800 17 C 3.555978 3.645963 1.394716 3.616417 4.904895 18 C 3.670943 4.385942 5.882259 4.290354 2.217116 19 C 4.451210 4.387502 2.448526 4.884599 5.827840 20 C 4.733996 4.805442 2.437880 4.682230 6.159823 21 C 4.826386 2.529662 3.451430 6.031450 5.402820 22 C 3.915482 4.530406 6.172726 4.771746 2.436428 23 C 5.072811 5.079131 2.793634 5.204063 6.524042 24 C 4.935870 5.490875 7.009856 5.344597 3.583563 25 C 5.611931 3.472435 4.080349 6.529039 6.167995 26 C 6.158731 6.669386 8.315877 6.586374 4.723256 27 C 5.211484 5.672552 6.991403 5.420166 4.117475 28 C 7.349488 7.778463 9.410127 7.667417 5.971338 29 C 6.572338 6.939459 8.257714 6.687138 5.502441 30 C 7.529362 7.897895 9.386775 7.713445 6.299078 31 C 8.909713 9.220039 10.687374 9.026536 7.716497 32 H 1.094018 2.828857 2.627428 2.153141 2.111451 33 H 2.842755 1.091827 3.461258 4.173572 2.617403 34 H 2.742321 1.089221 2.867168 4.223689 3.050089 35 H 2.163913 4.176498 3.550962 1.090368 2.747179 36 H 2.171227 4.247181 2.714185 1.092635 3.446218 37 H 2.164488 4.705739 4.023704 1.092572 2.727004 38 H 3.221835 2.417869 2.722736 3.769863 3.749299 39 H 3.734458 3.886435 2.127908 3.601507 4.925742 40 H 5.168281 5.065818 3.424041 5.673227 6.472395 41 H 5.612499 5.716048 3.422344 5.377232 7.015100 42 H 4.980543 2.865944 3.743285 6.268896 5.552648 43 H 4.951117 5.401007 7.171633 5.816162 3.496374 44 H 6.468728 4.455438 4.879449 7.253245 7.020759 45 H 6.341769 6.891153 8.599808 6.866458 4.849585 46 H 4.559747 5.025307 6.126425 4.693443 3.709998 47 H 8.288367 8.705733 10.403370 8.627901 6.867919 48 H 7.036787 7.339339 8.492020 7.036221 6.134474 16 17 18 19 20 16 C 0.000000 17 C 2.369113 0.000000 18 C 6.621689 6.789946 0.000000 19 C 1.383619 2.782380 7.983397 0.000000 20 C 2.754799 1.390327 8.128125 2.423525 0.000000 21 C 3.487671 4.161082 6.813682 4.212260 4.793745 22 C 6.644309 7.271888 1.367388 7.998524 8.540143 23 C 2.365484 2.384966 8.628554 1.386205 1.385151 24 C 7.888427 7.760679 1.475649 9.242658 9.133607 25 C 4.662779 4.193645 7.295936 5.277398 4.855275 26 C 9.112941 9.125322 2.510955 10.478897 10.492747 27 C 8.055429 7.514510 2.481612 9.363051 8.893300 28 C 10.298846 10.110870 3.780990 11.657797 11.491545 29 C 9.372059 8.678052 3.761302 10.661676 10.045534 30 C 10.417474 9.913666 4.270410 11.743425 11.291774 31 C 11.764023 11.132001 5.706265 13.075045 12.499805 32 H 2.754742 3.832083 4.311445 3.978498 4.800794 33 H 4.136269 4.474357 3.591147 5.461125 5.727008 34 H 2.925683 4.169630 4.659799 4.208684 5.169044 35 H 4.587812 3.832134 4.098128 5.611676 4.994821 36 H 3.412812 2.987155 5.353038 4.197483 3.843675 37 H 4.583964 4.616410 4.323915 5.549626 5.573333 38 H 4.000710 2.892924 4.896556 5.052354 4.206144 39 H 3.348493 1.083079 6.577574 3.865396 2.147662 40 H 2.151834 3.864704 8.638633 1.082374 3.408568 41 H 3.837793 2.163607 8.896313 3.398124 1.083080 42 H 3.383825 4.640753 7.060588 4.035264 5.154108 43 H 7.560143 8.308706 2.211074 8.903836 9.563801 44 H 5.548209 4.734374 8.026661 6.045220 5.287508 45 H 9.254151 9.528916 2.741256 10.620358 10.868870 46 H 7.274336 6.540519 2.666890 8.539932 7.911088 47 H 11.240548 11.147380 4.656994 12.607102 12.525793 48 H 9.695909 8.747338 4.628863 10.931754 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862473 0.000000 23 C 4.793693 8.833714 0.000000 24 C 7.811173 2.540011 9.774901 0.000000 25 C 2.087926 7.700417 5.339147 7.992433 0.000000 26 C 8.931601 3.037004 11.082744 1.399785 9.188596 27 C 7.878926 3.763292 9.707793 1.399729 7.698474 28 C 9.957148 4.417215 12.178444 2.421144 10.001240 29 C 9.021523 4.947082 10.936435 2.420534 8.646744 30 C 9.999491 5.212822 12.114630 2.794991 9.757126 31 C 11.228820 6.624945 13.385368 4.230871 10.833769 32 H 4.830918 4.224761 4.834306 5.692923 5.969460 33 H 3.244509 3.825798 6.113905 4.578380 3.881775 34 H 2.647958 4.482023 5.158007 5.913725 4.134850 35 H 6.334701 4.872578 5.753859 4.900577 6.506179 36 H 6.022772 5.793876 4.352270 6.403384 6.492639 37 H 6.910362 4.664252 5.962960 5.391216 7.550677 38 H 3.711060 5.643467 5.102316 5.563274 3.195956 39 H 4.619152 7.250465 3.371472 7.377843 4.220295 40 H 4.692938 8.503464 2.160549 9.962311 5.997930 41 H 5.606919 9.411285 2.142772 9.805370 5.342020 42 H 1.080417 6.904658 4.870557 8.178546 3.147410 43 H 7.598888 1.079762 9.802718 2.944442 8.502052 44 H 3.131664 8.541751 5.902493 8.587328 1.080221 45 H 9.148588 2.750398 11.338872 2.161120 9.630349 46 H 7.193637 4.020131 8.789926 2.144556 6.896817 47 H 10.856339 5.083078 13.175898 3.404638 10.961553 48 H 9.290878 5.885398 11.076361 3.404059 8.677900 26 27 28 29 30 26 C 0.000000 27 C 2.412726 0.000000 28 C 1.385554 2.787857 0.000000 29 C 2.786371 1.386022 2.423648 0.000000 30 C 2.408484 2.409340 1.399358 1.398883 0.000000 31 C 3.720941 3.722835 2.454354 2.455845 1.435882 32 H 6.807970 6.138661 8.075144 7.516929 8.387213 33 H 5.718810 4.781805 6.787675 6.016532 6.916983 34 H 6.978563 6.316816 8.182716 7.624305 8.468857 35 H 6.199284 4.730585 7.145924 5.910315 7.024094 36 H 7.666302 6.397370 8.729744 7.633860 8.718030 37 H 6.498607 5.637156 7.608848 6.883583 7.779327 38 H 6.920195 5.145051 7.755509 6.216081 7.451767 39 H 8.770511 6.954155 9.648397 8.025145 9.319304 40 H 11.140753 10.190226 12.368402 11.516049 12.542564 41 H 11.187061 9.438274 12.113408 10.512157 11.808682 42 H 9.231369 8.412895 10.340111 9.614118 10.515596 43 H 2.935173 4.300505 4.264956 5.302346 5.289544 44 H 9.786221 8.143481 10.491047 8.971909 10.120286 45 H 1.084627 3.401055 2.132734 3.870824 3.385914 46 H 3.390418 1.083693 3.871465 2.148957 3.396115 47 H 2.148136 3.871910 1.084080 3.405004 2.155292 48 H 3.870500 2.148192 3.404948 1.084143 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229798 3.324471 0.000000 34 H 9.832326 2.600306 1.779573 0.000000 35 H 8.272744 3.058827 4.255724 4.717509 0.000000 36 H 10.003913 2.497825 4.736506 4.539441 1.776682 37 H 9.097612 2.479698 4.891963 4.857298 1.774826 38 H 8.616276 4.034447 2.553441 3.474538 3.463104 39 H 10.468834 4.281102 4.507408 4.623613 3.497888 40 H 13.900834 4.514720 6.141007 4.682617 6.493129 41 H 12.953320 5.773620 6.576032 6.170891 5.545607 42 H 11.793797 4.750632 3.640976 2.545063 6.731816 43 H 6.630689 5.161702 4.657594 5.256099 5.930996 44 H 11.101002 6.907161 4.770750 5.186335 7.115298 45 H 4.585071 6.837393 5.980014 7.034146 6.638053 46 H 4.601958 5.569586 4.236772 5.782647 3.917230 47 H 2.672989 8.953403 7.704664 9.042189 8.149858 48 H 2.675109 8.045856 6.467194 8.129153 6.150788 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967248 4.805647 0.000000 39 H 3.106261 4.656234 2.418275 0.000000 40 H 5.015866 6.213956 6.027272 4.947687 0.000000 41 H 4.496455 6.265236 4.757442 2.498577 4.295687 42 H 6.249194 7.040901 4.525796 5.268817 4.283334 43 H 6.834177 5.632820 6.630818 8.308557 9.340951 44 H 7.179374 8.307609 3.721484 4.599592 6.795882 45 H 7.954433 6.669147 7.476350 9.284414 11.194575 46 H 5.593429 5.068588 4.187219 5.924874 9.419237 47 H 9.702747 8.500583 8.802243 10.710299 13.280684 48 H 7.897174 7.324815 6.270250 7.989279 11.843354 41 42 43 44 45 41 H 0.000000 42 H 6.057081 0.000000 43 H 10.454127 7.573251 0.000000 44 H 5.576967 4.162659 9.346111 0.000000 45 H 11.632328 9.325965 2.300732 10.309352 0.000000 46 H 8.412640 7.795773 4.762641 7.313228 4.292192 47 H 13.167650 11.193135 4.724806 11.460779 2.458075 48 H 10.446737 9.977334 6.318541 8.879931 4.954917 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483002 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832798 0.0629477 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775235210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353400536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3527. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 316 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2224. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2442 948. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000936 -0.000001915 0.000000053 2 9 0.000000145 -0.000001046 -0.000000202 3 9 0.000000604 0.000000711 -0.000000360 4 8 -0.000000415 0.000000609 0.000000780 5 7 0.000000781 -0.000001271 0.000000481 6 7 -0.000000110 -0.000000870 -0.000001648 7 7 -0.000000945 -0.000000168 0.000002316 8 7 -0.000001898 -0.000000719 0.000001426 9 7 0.000000522 0.000001041 0.000000184 10 6 0.000000026 0.000000253 -0.000000898 11 6 0.000000289 -0.000001471 -0.000001034 12 6 -0.000000538 -0.000000583 0.000001071 13 6 0.000000536 0.000000419 0.000000778 14 6 -0.000000038 0.000001146 -0.000000728 15 6 -0.000000366 0.000000684 -0.000000968 16 6 -0.000000089 0.000000092 -0.000001285 17 6 0.000000032 0.000000770 0.000000093 18 6 0.000000318 -0.000000586 -0.000000147 19 6 0.000000366 -0.000000319 0.000000032 20 6 0.000000704 0.000001361 -0.000000328 21 6 0.000000570 0.000000738 0.000001949 22 6 -0.000000829 -0.000001073 -0.000000975 23 6 -0.000001289 0.000000439 -0.000000120 24 6 -0.000000240 -0.000000122 -0.000000320 25 6 0.000001245 0.000001081 0.000002083 26 6 -0.000000330 -0.000000808 -0.000000013 27 6 0.000000245 0.000000002 0.000000340 28 6 0.000001037 -0.000000152 -0.000000722 29 6 -0.000000069 0.000001180 -0.000000501 30 6 -0.000000167 0.000000044 0.000000472 31 6 -0.000000871 0.000000460 0.000000972 32 1 -0.000000143 -0.000000447 -0.000001315 33 1 -0.000000134 -0.000000575 0.000000576 34 1 0.000000320 -0.000001000 0.000000443 35 1 -0.000000000 0.000000858 -0.000001333 36 1 0.000000038 0.000000710 -0.000001384 37 1 0.000000103 0.000000327 -0.000001901 38 1 -0.000000071 0.000000561 0.000000579 39 1 -0.000000349 0.000001277 -0.000000262 40 1 -0.000000107 -0.000000543 -0.000000650 41 1 -0.000000003 0.000001679 -0.000000108 42 1 0.000000556 -0.000001666 0.000001121 43 1 -0.000000122 -0.000001943 -0.000000578 44 1 -0.000000100 0.000000584 0.000002472 45 1 0.000000159 -0.000001141 -0.000000901 46 1 -0.000000107 0.000000912 0.000000112 47 1 -0.000000186 -0.000000722 -0.000000369 48 1 -0.000000020 0.000001198 0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002472 RMS 0.000000856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001008 RMS 0.000000268 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= 6.78D-11 DEPred=-1.52D-10 R=-4.47D-01 Trust test=-4.47D-01 RLast= 2.46D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00225 0.00324 0.00380 0.00555 0.00590 Eigenvalues --- 0.00803 0.01004 0.01159 0.01415 0.01537 Eigenvalues --- 0.01718 0.01806 0.01881 0.02083 0.02101 Eigenvalues --- 0.02152 0.02155 0.02174 0.02180 0.02190 Eigenvalues --- 0.02205 0.02212 0.02217 0.02220 0.02248 Eigenvalues --- 0.02269 0.02278 0.02287 0.02298 0.02475 Eigenvalues --- 0.02477 0.02505 0.02644 0.02878 0.03850 Eigenvalues --- 0.04650 0.04905 0.05142 0.05574 0.05634 Eigenvalues --- 0.05693 0.05882 0.06127 0.06318 0.06670 Eigenvalues --- 0.07690 0.08059 0.08118 0.09262 0.12538 Eigenvalues --- 0.14534 0.15440 0.15919 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16020 Eigenvalues --- 0.16055 0.16119 0.16213 0.16470 0.17103 Eigenvalues --- 0.17627 0.19103 0.20562 0.22011 0.22270 Eigenvalues --- 0.22797 0.23094 0.23300 0.24018 0.24083 Eigenvalues --- 0.24604 0.24635 0.24792 0.24863 0.25025 Eigenvalues --- 0.25129 0.25345 0.25909 0.26767 0.26900 Eigenvalues --- 0.27609 0.28989 0.29367 0.30918 0.31259 Eigenvalues --- 0.31421 0.32903 0.33312 0.34148 0.34513 Eigenvalues --- 0.34556 0.34665 0.34808 0.34971 0.35127 Eigenvalues --- 0.35484 0.35489 0.35561 0.35580 0.35635 Eigenvalues --- 0.35734 0.35806 0.36009 0.36141 0.36271 Eigenvalues --- 0.37050 0.40109 0.40522 0.42061 0.42726 Eigenvalues --- 0.43150 0.43976 0.44907 0.45976 0.46590 Eigenvalues --- 0.46750 0.46809 0.47454 0.47637 0.47762 Eigenvalues --- 0.48015 0.49239 0.49921 0.50291 0.52336 Eigenvalues --- 0.53199 0.53474 0.54816 0.56281 0.61130 Eigenvalues --- 0.63211 0.65044 1.28801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.60272016D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25078836D-03 Quartic linear search produced a step of -0.72784. Iteration 1 RMS(Cart)= 0.00005785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30169 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24483 -0.00000 -0.00000 0.00000 -0.00000 3.24483 R3 2.55882 0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56002 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90249 R19 2.89511 -0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90871 -0.00000 -0.00000 -0.00000 -0.00000 1.90871 A14 1.92275 -0.00000 -0.00000 0.00000 -0.00000 1.92275 A15 1.94292 -0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 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-3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13269 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00567 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.189503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749448 -1.719650 2.594773 2 9 0 -3.548513 -0.954916 1.778506 3 9 0 -6.994533 -0.945066 -1.383025 4 8 0 -0.814695 0.222597 -1.278014 5 7 0 -2.097969 2.014371 0.698599 6 7 0 1.549817 -1.063103 0.252808 7 7 0 -1.832689 2.723067 -0.422886 8 7 0 -3.638109 3.568471 0.633445 9 7 0 8.612162 1.019640 -1.665207 10 6 0 -1.509669 -0.228793 -0.144023 11 6 0 -0.881541 -1.592057 0.276921 12 6 0 -1.347358 0.810964 0.992410 13 6 0 -2.997377 -0.431849 -0.467400 14 6 0 -0.813218 -2.562901 -0.906253 15 6 0 0.483073 -1.423732 0.893561 16 6 0 -3.942584 -0.781245 0.494740 17 6 0 -3.470308 -0.266395 -1.769013 18 6 0 2.649740 -0.992336 1.080792 19 6 0 -5.287169 -0.959129 0.221156 20 6 0 -4.810819 -0.435650 -2.096717 21 6 0 -3.181654 2.524968 1.303445 22 6 0 2.404296 -1.311022 2.387676 23 6 0 -5.698478 -0.778907 -1.090298 24 6 0 3.943159 -0.575754 0.505410 25 6 0 -2.782838 3.642522 -0.414533 26 6 0 5.141575 -0.713908 1.215418 27 6 0 3.975175 -0.026303 -0.781571 28 6 0 6.343816 -0.303438 0.662344 29 6 0 5.172816 0.385554 -1.344676 30 6 0 6.363293 0.250360 -0.622620 31 6 0 7.607164 0.675789 -1.200158 32 1 0 -1.539504 -2.010890 1.044083 33 1 0 -0.290350 1.069757 1.080982 34 1 0 -1.705063 0.422688 1.945138 35 1 0 -0.146060 -2.170473 -1.674239 36 1 0 -1.805637 -2.709209 -1.339323 37 1 0 -0.434451 -3.531940 -0.572765 38 1 0 -0.993024 1.173794 -1.371679 39 1 0 -2.753564 -0.004736 -2.537696 40 1 0 -5.985374 -1.226480 1.003822 41 1 0 -5.166833 -0.304878 -3.111219 42 1 0 -3.589795 2.111645 2.214425 43 1 0 3.087492 -1.315944 3.223802 44 1 0 -2.853450 4.391729 -1.189505 45 1 0 5.144359 -1.157785 2.205055 46 1 0 3.046719 0.073219 -1.331530 47 1 0 7.268785 -0.414797 1.216655 48 1 0 5.191334 0.812966 -2.340839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441123 0.000000 3 F 8.740258 4.676584 0.000000 4 O 4.606230 4.266452 6.290061 0.000000 5 N 5.064206 3.476628 6.088330 2.960447 0.000000 6 N 2.560556 5.322821 8.700333 3.096346 4.793320 7 N 5.959147 4.617113 6.404819 2.831943 1.352905 8 N 7.145746 4.666928 5.975262 4.777051 2.188950 9 N 9.352722 12.792187 15.732407 9.468412 11.012901 10 C 3.850619 2.894867 5.668502 1.404521 2.467366 11 C 2.837049 3.126251 6.367315 2.390661 3.829338 12 C 3.656251 2.929395 6.373140 2.405147 1.448424 13 C 5.007398 2.370959 4.132677 2.418573 2.855255 14 C 3.925580 4.156367 6.407290 2.810198 5.017724 15 C 1.747182 4.154107 7.831128 3.018334 4.303527 16 C 5.225506 1.354071 3.587093 3.732833 3.355537 17 C 6.241869 3.614564 3.609674 2.744535 3.629644 18 C 2.536185 6.237511 9.954126 4.363753 5.632681 19 C 6.530942 2.334156 2.342795 4.862820 4.386417 20 C 7.387510 4.108577 2.353183 4.131896 4.601733 21 C 5.927721 3.531269 5.813459 4.191340 1.341984 22 C 1.717088 5.994484 10.133613 5.113823 5.846505 23 C 7.486020 3.589340 1.339051 4.988946 4.895530 24 C 3.984185 7.608527 11.105661 5.143457 6.575812 25 C 7.091253 5.150933 6.302565 4.039192 2.087818 26 C 4.712209 8.711646 12.413318 6.524676 7.753813 27 C 4.967136 8.001387 11.024535 4.821957 6.575586 28 C 6.085794 9.976393 13.509507 7.435454 8.754273 29 C 6.286281 9.360166 12.239952 5.990099 7.726082 30 C 6.763713 10.269469 13.432750 7.207900 8.743587 31 C 8.195603 11.661079 14.692521 8.434403 9.979314 32 H 2.780065 2.385492 6.064996 3.302416 4.078476 33 H 3.339692 3.898906 7.421382 2.560758 2.075090 34 H 3.322088 2.307350 6.397336 3.349851 2.059536 35 H 4.385161 4.997570 6.963333 2.516118 5.191650 36 H 4.794246 3.979449 5.480762 3.095353 5.152745 37 H 3.836575 4.676207 7.098107 3.839077 5.928341 38 H 5.209700 4.581003 6.364575 0.972291 2.492694 39 H 6.446260 4.490478 4.494809 2.323293 3.870426 40 H 6.937735 2.571415 2.606653 5.834597 5.070324 41 H 8.340402 5.191428 2.595570 4.751839 5.414014 42 H 5.801079 3.097665 5.820428 4.844256 2.129022 43 H 2.454609 6.801160 11.090880 6.153090 6.660079 44 H 8.040559 6.154576 6.757766 4.641768 3.128501 45 H 4.447788 8.705695 12.659869 7.039003 8.048808 46 H 4.889550 7.363862 10.092884 3.864673 5.861511 47 H 6.789963 10.845337 14.507989 8.483648 9.690476 48 H 7.106670 9.822389 12.349229 6.127848 7.988461 6 7 8 9 10 6 N 0.000000 7 N 5.121815 0.000000 8 N 6.964979 2.256122 0.000000 9 N 7.608766 10.655512 12.722008 0.000000 10 C 3.195935 2.982546 4.421983 10.311356 0.000000 11 C 2.488347 4.473779 5.861469 10.036096 1.558918 12 C 3.528847 2.427909 3.602810 10.310117 1.548844 13 C 4.646951 3.363328 4.198209 11.761078 1.535930 14 C 3.029315 5.405037 6.924190 10.111795 2.552273 15 C 1.295592 4.928663 6.478726 8.865633 2.544696 16 C 5.504947 4.192123 4.362564 12.865854 2.575324 17 C 5.470297 3.664797 4.528373 12.151162 2.546785 18 C 1.378548 6.013104 7.780625 6.865787 4.402709 19 C 6.837850 5.089872 4.836171 14.165638 3.864745 20 C 6.809673 4.652791 4.986183 13.508534 3.841015 21 C 6.030332 2.199811 1.321419 12.254510 3.531840 22 C 2.312847 6.490391 7.962251 7.771450 4.785378 23 C 7.377159 5.258668 5.110392 14.434671 4.329455 24 C 2.455485 6.715979 8.640985 5.390403 5.502316 25 C 6.431186 1.322215 1.354707 11.759665 4.084265 26 C 3.734874 7.945891 9.785720 4.831994 6.806060 27 C 2.833241 6.435757 8.537375 4.834921 5.525485 28 C 4.871061 8.785936 10.706603 3.509048 7.895127 29 C 4.216241 7.442497 9.574776 3.511966 6.817228 30 C 5.065680 8.563193 10.612050 2.595417 7.902036 31 C 6.467327 9.690527 11.755249 1.159536 9.222274 32 H 3.326908 4.964705 5.975118 10.935295 2.142044 33 H 2.936184 2.715485 4.201351 9.316587 2.161853 34 H 3.958005 3.303871 3.918310 10.946967 2.197089 35 H 2.795671 5.325160 7.103189 9.321125 2.823315 36 H 4.062464 5.509102 6.830742 11.069826 2.769260 37 H 3.273232 6.411134 7.882525 10.185849 3.500099 38 H 3.756155 2.001372 4.092857 9.610907 1.934247 39 H 5.236997 3.572302 4.858638 11.445100 2.706871 40 H 7.574286 5.905862 5.351484 15.008559 4.727035 41 H 7.550163 5.245198 5.600209 13.917830 4.710084 42 H 6.351580 3.227486 2.150389 12.850361 3.920058 43 H 3.354874 7.336219 8.706386 7.738174 5.801554 44 H 7.157109 2.100974 2.148626 11.960666 4.924226 45 H 4.091573 8.405134 10.096495 5.634338 7.117393 46 H 2.458063 5.626361 7.795181 5.655193 4.718268 47 H 5.835743 9.765813 11.626130 3.488180 8.885229 48 H 4.848432 7.527545 9.715876 3.493030 7.128444 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525244 2.529464 0.000000 14 C 1.532027 3.908093 3.082941 0.000000 15 C 1.506901 2.890349 3.866469 2.493473 0.000000 16 C 3.174090 3.085125 1.393272 3.863937 4.489798 17 C 3.555972 3.645966 1.394717 3.616411 4.904891 18 C 3.670942 4.385943 5.882259 4.290349 2.217115 19 C 4.451210 4.387502 2.448527 4.884606 5.827837 20 C 4.733990 4.805445 2.437880 4.682223 6.159818 21 C 4.826403 2.529663 3.451466 6.031473 5.402820 22 C 3.915481 4.530398 6.172721 4.771747 2.436428 23 C 5.072808 5.079134 2.793635 5.204063 6.524038 24 C 4.935870 5.490877 7.009858 5.344593 3.583563 25 C 5.611939 3.472436 4.080358 6.529049 6.167999 26 C 6.158721 6.669424 8.315887 6.586336 4.723249 27 C 5.211495 5.672511 6.991399 5.420202 4.117481 28 C 7.349481 7.778496 9.410138 7.667386 5.971334 29 C 6.572348 6.939425 8.257713 6.687168 5.502446 30 C 7.529362 7.897895 9.386780 7.713443 6.299077 31 C 8.909714 9.220038 10.687380 9.026535 7.716497 32 H 1.094018 2.828860 2.627422 2.153141 2.111452 33 H 2.842758 1.091827 3.461257 4.173572 2.617403 34 H 2.742323 1.089221 2.867167 4.223690 3.050086 35 H 2.163913 4.176493 3.550955 1.090368 2.747185 36 H 2.171227 4.247188 2.714196 1.092635 3.446217 37 H 2.164487 4.705740 4.023712 1.092572 2.726996 38 H 3.221838 2.417874 2.722726 3.769860 3.749309 39 H 3.734451 3.886441 2.127909 3.601495 4.925738 40 H 5.168283 5.065816 3.424042 5.673236 6.472393 41 H 5.612490 5.716052 3.422344 5.377221 7.015094 42 H 4.980559 2.865941 3.743329 6.268923 5.552641 43 H 4.951117 5.400995 7.171626 5.816166 3.496374 44 H 6.468734 4.455440 4.879452 7.253252 7.020764 45 H 6.341748 6.891218 8.599818 6.866390 4.849570 46 H 4.559768 5.025224 6.126411 4.693518 3.710010 47 H 8.288356 8.705785 10.403384 8.627853 6.867912 48 H 7.036804 7.339281 8.492016 7.036275 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621688 6.789945 0.000000 19 C 1.383619 2.782380 7.983395 0.000000 20 C 2.754798 1.390326 8.128124 2.423525 0.000000 21 C 3.487701 4.161132 6.813674 4.212300 4.793801 22 C 6.644303 7.271883 1.367388 7.998517 8.540137 23 C 2.365484 2.384967 8.628552 1.386205 1.385151 24 C 7.888427 7.760683 1.475649 9.242659 9.133610 25 C 4.662778 4.193670 7.295944 5.277402 4.855300 26 C 9.112950 9.125328 2.510954 10.478902 10.492750 27 C 8.055421 7.514513 2.481611 9.363047 8.893305 28 C 10.298855 10.110880 3.780989 11.657804 11.491552 29 C 9.372054 8.678058 3.761301 10.661674 10.045542 30 C 10.417476 9.913675 4.270408 11.743428 11.291782 31 C 11.764026 11.132012 5.706263 13.075050 12.499817 32 H 2.754741 3.832072 4.311445 3.978493 4.800782 33 H 4.136266 4.474361 3.591150 5.461125 5.727011 34 H 2.925681 4.169633 4.659796 4.208683 5.169047 35 H 4.587812 3.832117 4.098133 5.611673 4.994804 36 H 3.412825 2.987156 5.353035 4.197492 3.843675 37 H 4.583982 4.616408 4.323895 5.549643 5.573333 38 H 4.000700 2.892914 4.896576 5.052343 4.206132 39 H 3.348493 1.083080 6.577575 3.865396 2.147661 40 H 2.151834 3.864704 8.638630 1.082374 3.408568 41 H 3.837792 2.163607 8.896312 3.398124 1.083080 42 H 3.383872 4.640812 7.060567 4.035327 5.154179 43 H 7.560135 8.308699 2.211072 8.903827 9.563793 44 H 5.548202 4.734391 8.026674 6.045216 5.287525 45 H 9.254161 9.528918 2.741253 10.620363 10.868868 46 H 7.274320 6.540517 2.666889 8.539922 7.911091 47 H 11.240562 11.147392 4.656993 12.607113 12.525801 48 H 9.695900 8.747345 4.628863 10.931751 10.082743 21 22 23 24 25 21 C 0.000000 22 C 6.862450 0.000000 23 C 4.793745 8.833708 0.000000 24 C 7.811165 2.540009 9.774903 0.000000 25 C 2.087925 7.700412 5.339163 7.992446 0.000000 26 C 8.931641 3.037009 11.082747 1.399785 9.188664 27 C 7.878863 3.763281 9.707795 1.399729 7.698424 28 C 9.957182 4.417218 12.178451 2.421144 10.001303 29 C 9.021464 4.947072 10.936440 2.420534 8.646701 30 C 9.999479 5.212816 12.114637 2.794989 9.757139 31 C 11.228806 6.624938 13.385377 4.230869 10.833783 32 H 4.830935 4.224763 4.834297 5.692924 5.969465 33 H 3.244498 3.825791 6.113907 4.578383 3.881775 34 H 2.647956 4.482012 5.158009 5.913723 4.134849 35 H 6.334713 4.872589 5.753850 4.900583 6.506179 36 H 6.022810 5.793875 4.352274 6.403384 6.492661 37 H 6.910385 4.664244 5.962970 5.391193 7.550687 38 H 3.711072 5.643478 5.102305 5.563298 3.195963 39 H 4.619202 7.250462 3.371472 7.377849 4.220328 40 H 4.692971 8.503456 2.160548 9.962311 5.997929 41 H 5.606979 9.411279 2.142773 9.805373 5.342052 42 H 1.080417 6.904621 4.870630 8.178523 3.147410 43 H 7.598853 1.079762 9.802710 2.944436 8.502037 44 H 3.131663 8.541750 5.902500 8.587347 1.080221 45 H 9.148665 2.750414 11.338872 2.161119 9.630454 46 H 7.193524 4.020115 8.789925 2.144556 6.896705 47 H 10.856400 5.083085 13.175906 3.404638 10.961648 48 H 9.290785 5.885385 11.076368 3.404059 8.677814 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454353 2.455845 1.435881 32 H 6.807961 6.138671 8.075138 7.516938 8.387214 33 H 5.718859 4.781752 6.787715 6.016489 6.916982 34 H 6.978596 6.316775 8.182743 7.624269 8.468852 35 H 6.199257 4.730634 7.145903 5.910358 7.024102 36 H 7.666268 6.397410 8.729718 7.633897 8.718034 37 H 6.498535 5.637188 7.608786 6.883607 7.779306 38 H 6.920245 5.145043 7.755558 6.216079 7.451793 39 H 8.770519 6.954162 9.648409 8.025156 9.319317 40 H 11.140758 10.190220 12.368409 11.516046 12.542565 41 H 11.187062 9.438283 12.113415 10.512170 11.808692 42 H 9.231391 8.412823 10.340126 9.614049 10.515567 43 H 2.935185 4.300484 4.264960 5.302326 5.289532 44 H 9.786297 8.143435 10.491122 8.971871 10.120308 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083693 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084080 3.405005 2.155292 48 H 3.870502 2.148193 3.404949 1.084143 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229796 3.324475 0.000000 34 H 9.832321 2.600310 1.779572 0.000000 35 H 8.272754 3.058828 4.255720 4.717506 0.000000 36 H 10.003919 2.497819 4.736512 4.539447 1.776682 37 H 9.097592 2.479705 4.891959 4.857301 1.774826 38 H 8.616302 4.034446 2.553452 3.474541 3.463093 39 H 10.468850 4.281091 4.507415 4.623618 3.497864 40 H 13.900837 4.514718 6.141006 4.682616 6.493129 41 H 12.953334 5.773606 6.576036 6.170895 5.545585 42 H 11.793768 4.750651 3.640956 2.545055 6.731831 43 H 6.630676 5.161706 4.657581 5.256083 5.931010 44 H 11.101026 6.907163 4.770753 5.186334 7.115295 45 H 4.585071 6.837373 5.980096 7.034205 6.637997 46 H 4.601957 5.569604 4.236665 5.782570 3.917326 47 H 2.672988 8.953393 7.704727 9.042235 8.149821 48 H 2.675108 8.045871 6.467122 8.129097 6.150857 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967253 4.805642 0.000000 39 H 3.106258 4.656223 2.418270 0.000000 40 H 5.015877 6.213978 6.027261 4.947687 0.000000 41 H 4.496450 6.265231 4.757431 2.498576 4.295687 42 H 6.249238 7.040929 4.525807 5.268872 4.283391 43 H 6.834179 5.632818 6.630825 8.308553 9.340942 44 H 7.179392 8.307614 3.721489 4.599620 6.795874 45 H 7.954368 6.669035 7.476414 9.284417 11.194581 46 H 5.593507 5.068673 4.187171 5.924879 9.419225 47 H 9.702704 8.500496 8.802305 10.710311 13.280694 48 H 7.897237 7.324872 6.270228 7.989292 11.843349 41 42 43 44 45 41 H 0.000000 42 H 6.057155 0.000000 43 H 10.454120 7.573200 0.000000 44 H 5.576992 4.162659 9.346100 0.000000 45 H 11.632322 9.326023 2.300775 10.309466 0.000000 46 H 8.412650 7.795659 4.762613 7.313118 4.292191 47 H 13.167656 11.193176 4.724819 11.460887 2.458078 48 H 10.446755 9.977235 6.318515 8.879846 4.954918 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832796 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0767477583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0345643569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3653 2931. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3096 1652. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000001336 -0.000000546 2 9 0.000000128 -0.000001033 -0.000000266 3 9 0.000000026 0.000000692 -0.000000413 4 8 0.000000179 0.000000662 0.000000632 5 7 0.000000952 -0.000000306 0.000001485 6 7 -0.000000290 0.000000140 -0.000000845 7 7 -0.000000749 0.000000358 0.000002140 8 7 -0.000000285 -0.000000294 0.000001747 9 7 0.000000027 0.000000952 0.000000461 10 6 -0.000000320 -0.000000082 -0.000000325 11 6 0.000000356 -0.000000612 -0.000001040 12 6 -0.000000456 -0.000000849 0.000000609 13 6 0.000000193 0.000000293 0.000000141 14 6 -0.000000118 0.000000983 -0.000000912 15 6 -0.000000085 -0.000000369 -0.000000891 16 6 0.000000051 -0.000000115 -0.000000810 17 6 0.000000132 0.000000873 0.000000140 18 6 0.000000330 -0.000000687 -0.000000446 19 6 -0.000000086 -0.000000214 -0.000000356 20 6 0.000000090 0.000001164 -0.000000185 21 6 -0.000000180 -0.000000764 0.000001298 22 6 -0.000000327 -0.000001480 -0.000000951 23 6 -0.000000145 0.000000551 -0.000000168 24 6 -0.000000191 -0.000000240 -0.000000490 25 6 0.000000360 0.000000525 0.000001528 26 6 -0.000000247 -0.000000533 -0.000000307 27 6 0.000000115 -0.000000018 0.000000386 28 6 0.000000447 -0.000000181 -0.000000761 29 6 0.000000133 0.000000946 -0.000000003 30 6 -0.000000188 0.000000122 0.000000418 31 6 -0.000000122 0.000000595 0.000000500 32 1 -0.000000082 -0.000000647 -0.000001054 33 1 -0.000000007 -0.000000557 0.000000479 34 1 0.000000264 -0.000001017 0.000000456 35 1 0.000000033 0.000000822 -0.000001210 36 1 -0.000000057 0.000000755 -0.000001440 37 1 0.000000036 0.000000287 -0.000001920 38 1 -0.000000013 0.000000732 0.000000573 39 1 -0.000000314 0.000001273 -0.000000078 40 1 -0.000000016 -0.000000552 -0.000000585 41 1 0.000000017 0.000001673 -0.000000026 42 1 0.000000265 -0.000001440 0.000001377 43 1 -0.000000032 -0.000001913 -0.000000566 44 1 -0.000000097 0.000000661 0.000002500 45 1 0.000000116 -0.000001189 -0.000000641 46 1 -0.000000117 0.000000836 0.000000053 47 1 -0.000000082 -0.000000701 -0.000000293 48 1 -0.000000033 0.000001237 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002500 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000633 RMS 0.000000162 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 19 DE= -1.24D-10 DEPred=-3.19D-11 R= 3.89D+00 Trust test= 3.89D+00 RLast= 2.54D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00129 0.00330 0.00344 0.00547 0.00587 Eigenvalues --- 0.00843 0.01028 0.01178 0.01387 0.01535 Eigenvalues --- 0.01743 0.01806 0.01876 0.02086 0.02101 Eigenvalues --- 0.02152 0.02156 0.02173 0.02175 0.02190 Eigenvalues --- 0.02204 0.02210 0.02216 0.02219 0.02248 Eigenvalues --- 0.02271 0.02278 0.02286 0.02298 0.02374 Eigenvalues --- 0.02483 0.02506 0.02821 0.03002 0.03847 Eigenvalues --- 0.04655 0.04891 0.05103 0.05577 0.05634 Eigenvalues --- 0.05693 0.05951 0.06300 0.06475 0.06903 Eigenvalues --- 0.07736 0.08086 0.08249 0.09348 0.12521 Eigenvalues --- 0.14640 0.15464 0.15666 0.15933 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16023 Eigenvalues --- 0.16028 0.16103 0.16178 0.16346 0.17214 Eigenvalues --- 0.17558 0.19308 0.21935 0.22015 0.22396 Eigenvalues --- 0.22784 0.23089 0.23303 0.23817 0.24033 Eigenvalues --- 0.24600 0.24678 0.24780 0.24937 0.25089 Eigenvalues --- 0.25266 0.25455 0.25901 0.26678 0.27042 Eigenvalues --- 0.27695 0.28891 0.29660 0.30934 0.31135 Eigenvalues --- 0.31671 0.32821 0.33304 0.34093 0.34512 Eigenvalues --- 0.34576 0.34647 0.34810 0.34983 0.35166 Eigenvalues --- 0.35484 0.35495 0.35513 0.35602 0.35650 Eigenvalues --- 0.35697 0.35786 0.36000 0.36084 0.36373 Eigenvalues --- 0.37042 0.40287 0.40621 0.42115 0.42709 Eigenvalues --- 0.43174 0.43613 0.44935 0.45867 0.46645 Eigenvalues --- 0.46727 0.46985 0.47642 0.47709 0.47821 Eigenvalues --- 0.48054 0.49747 0.50014 0.50604 0.52065 Eigenvalues --- 0.53161 0.53503 0.54928 0.56166 0.61154 Eigenvalues --- 0.63369 0.65230 1.28482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.62148784D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92693 0.07307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24483 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90249 -0.00000 0.00000 -0.00000 -0.00000 2.90249 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 -0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90871 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92275 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 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0.00000 1.92930 A55 2.14067 -0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 0.00000 -0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 -0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 -0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 -0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 0.00000 2.10063 A71 2.07513 -0.00000 -0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 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-2.99179 D43 1.20762 0.00000 -0.00000 0.00001 0.00001 1.20763 D44 -0.89841 0.00000 -0.00000 0.00001 0.00001 -0.89840 D45 -0.88318 -0.00000 -0.00000 0.00001 0.00001 -0.88317 D46 -2.96695 -0.00000 0.00000 0.00001 0.00001 -2.96694 D47 1.21021 -0.00000 0.00000 0.00001 0.00001 1.21022 D48 -3.05757 -0.00000 -0.00000 0.00001 0.00001 -3.05756 D49 0.08101 0.00000 -0.00000 0.00001 0.00001 0.08103 D50 1.16395 0.00000 -0.00000 0.00001 0.00001 1.16396 D51 -1.98065 0.00000 -0.00000 0.00002 0.00002 -1.98063 D52 -0.95432 -0.00000 -0.00000 0.00001 0.00001 -0.95432 D53 2.18426 -0.00000 -0.00000 0.00001 0.00001 2.18428 D54 1.11753 0.00000 0.00000 0.00001 0.00001 1.11754 D55 -0.98368 0.00000 0.00000 0.00001 0.00001 -0.98367 D56 -3.07386 0.00000 0.00000 0.00001 0.00001 -3.07385 D57 -1.06752 -0.00000 0.00000 0.00001 0.00001 -1.06752 D58 3.11445 -0.00000 0.00000 0.00001 0.00001 3.11446 D59 1.02427 -0.00000 0.00000 0.00001 0.00001 1.02428 D60 -3.12309 -0.00000 0.00000 0.00000 0.00001 -3.12308 D61 1.05889 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0.00000 0.00000 0.00311 D80 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 -0.00000 -0.00000 -0.00000 -0.00000 -3.12281 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 0.00357 D89 -2.93456 0.00000 -0.00001 -0.00000 -0.00001 -2.93457 D90 0.20892 0.00000 -0.00001 -0.00000 -0.00001 0.20891 D91 0.22279 0.00000 -0.00001 -0.00000 -0.00001 0.22277 D92 -2.91692 0.00000 -0.00001 -0.00001 -0.00001 -2.91693 D93 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 0.00000 -0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 -0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 -0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 0.00000 -0.00000 0.00000 -0.00000 0.02638 D103 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01007 D104 -3.11710 -0.00000 -0.00000 0.00000 -0.00000 -3.11710 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D106 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13966 0.00000 -0.00000 0.00000 0.00000 -3.13965 D111 3.12248 0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 -0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.670581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749453 -1.719657 2.594772 2 9 0 -3.548511 -0.954882 1.778513 3 9 0 -6.994526 -0.945080 -1.383025 4 8 0 -0.814693 0.222614 -1.278010 5 7 0 -2.097977 2.014381 0.698606 6 7 0 1.549819 -1.063090 0.252810 7 7 0 -1.832712 2.723076 -0.422883 8 7 0 -3.638156 3.568443 0.633438 9 7 0 8.612171 1.019625 -1.665205 10 6 0 -1.509667 -0.228778 -0.144019 11 6 0 -0.881538 -1.592042 0.276921 12 6 0 -1.347355 0.810980 0.992413 13 6 0 -2.997374 -0.431837 -0.467398 14 6 0 -0.813212 -2.562882 -0.906255 15 6 0 0.483075 -1.423720 0.893564 16 6 0 -3.942582 -0.781225 0.494744 17 6 0 -3.470302 -0.266400 -1.769014 18 6 0 2.649745 -0.992340 1.080792 19 6 0 -5.287165 -0.959117 0.221160 20 6 0 -4.810812 -0.435663 -2.096718 21 6 0 -3.181678 2.524954 1.303444 22 6 0 2.404304 -1.311042 2.387673 23 6 0 -5.698473 -0.778911 -1.090297 24 6 0 3.943166 -0.575761 0.505410 25 6 0 -2.782881 3.642511 -0.414536 26 6 0 5.141581 -0.713920 1.215418 27 6 0 3.975182 -0.026307 -0.781569 28 6 0 6.343823 -0.303453 0.662342 29 6 0 5.172823 0.385548 -1.344674 30 6 0 6.363300 0.250348 -0.622621 31 6 0 7.607172 0.675775 -1.200158 32 1 0 -1.539504 -2.010877 1.044081 33 1 0 -0.290347 1.069781 1.080973 34 1 0 -1.705046 0.422703 1.945145 35 1 0 -0.146047 -2.170453 -1.674236 36 1 0 -1.805628 -2.709183 -1.339332 37 1 0 -0.434451 -3.531923 -0.572769 38 1 0 -0.993034 1.173807 -1.371681 39 1 0 -2.753558 -0.004749 -2.537699 40 1 0 -5.985372 -1.226461 1.003826 41 1 0 -5.166824 -0.304904 -3.111223 42 1 0 -3.589810 2.111625 2.214425 43 1 0 3.087503 -1.315981 3.223796 44 1 0 -2.853508 4.391712 -1.189512 45 1 0 5.144365 -1.157798 2.205054 46 1 0 3.046725 0.073221 -1.331526 47 1 0 7.268792 -0.414816 1.216651 48 1 0 5.191342 0.812963 -2.340836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441133 0.000000 3 F 8.740255 4.676583 0.000000 4 O 4.606236 4.266450 6.290062 0.000000 5 N 5.064222 3.476603 6.088332 2.960449 0.000000 6 N 2.560556 5.322823 8.700328 3.096347 4.793326 7 N 5.959169 4.617087 6.404808 2.831946 1.352905 8 N 7.145765 4.666873 5.975218 4.777044 2.188951 9 N 9.352721 12.792188 15.732409 9.468416 11.012920 10 C 3.850626 2.894865 5.668501 1.404521 2.467365 11 C 2.837050 3.126259 6.367307 2.390660 3.829337 12 C 3.656267 2.929388 6.373146 2.405145 1.448423 13 C 5.007402 2.370958 4.132677 2.418573 2.855251 14 C 3.925575 4.156381 6.407280 2.810195 5.017722 15 C 1.747182 4.154111 7.831122 3.018336 4.303530 16 C 5.225511 1.354071 3.587092 3.732833 3.355524 17 C 6.241868 3.614563 3.609674 2.744537 3.629653 18 C 2.536185 6.237515 9.954124 4.363758 5.632699 19 C 6.530943 2.334156 2.342794 4.862819 4.386407 20 C 7.387508 4.108577 2.353183 4.131898 4.601741 21 C 5.927735 3.531220 5.813438 4.191335 1.341984 22 C 1.717087 5.994493 10.133613 5.113832 5.846531 23 C 7.486019 3.589341 1.339050 4.988947 4.895531 24 C 3.984185 7.608531 11.105660 5.143463 6.575832 25 C 7.091275 5.150891 6.302532 4.039189 2.087819 26 C 4.712209 8.711650 12.413317 6.524682 7.753833 27 C 4.967136 8.001389 11.024535 4.821962 6.575605 28 C 6.085795 9.976396 13.509507 7.435460 8.754294 29 C 6.286281 9.360167 12.239952 5.990104 7.726101 30 C 6.763713 10.269471 13.432750 7.207904 8.743607 31 C 8.195602 11.661080 14.692522 8.434407 9.979333 32 H 2.780068 2.385504 6.064984 3.302414 4.078474 33 H 3.339722 3.898905 7.421385 2.560748 2.075090 34 H 3.322092 2.307352 6.397354 3.349850 2.059537 35 H 4.385153 4.997584 6.963333 2.516118 5.191651 36 H 4.794245 3.979469 5.480751 3.095343 5.152739 37 H 3.836568 4.676220 7.098089 3.839075 5.928339 38 H 5.209717 4.580994 6.364567 0.972291 2.492699 39 H 6.446260 4.490478 4.494808 2.323297 3.870444 40 H 6.937739 2.571417 2.606651 5.834598 5.070312 41 H 8.340398 5.191428 2.595571 4.751841 5.414028 42 H 5.801086 3.097610 5.820410 4.844249 2.129021 43 H 2.454608 6.801171 11.090882 6.153102 6.660112 44 H 8.040583 6.154533 6.757723 4.641765 3.128501 45 H 4.447788 8.705701 12.659867 7.039009 8.048828 46 H 4.889549 7.363863 10.092884 3.864677 5.861527 47 H 6.789964 10.845341 14.507989 8.483654 9.690497 48 H 7.106671 9.822390 12.349230 6.127851 7.988478 6 7 8 9 10 6 N 0.000000 7 N 5.121829 0.000000 8 N 6.964988 2.256122 0.000000 9 N 7.608765 10.655547 12.722058 0.000000 10 C 3.195935 2.982544 4.421968 10.311358 0.000000 11 C 2.488346 4.473779 5.861455 10.036094 1.558918 12 C 3.528848 2.427909 3.602809 10.310122 1.548845 13 C 4.646950 3.363316 4.198176 11.761080 1.535929 14 C 3.029311 5.405033 6.924169 10.111785 2.552272 15 C 1.295593 4.928673 6.478727 8.865632 2.544697 16 C 5.504947 4.192102 4.362513 12.865856 2.575324 17 C 5.470293 3.664797 4.528351 12.151165 2.546785 18 C 1.378548 6.013133 7.780653 6.865787 4.402714 19 C 6.837848 5.089852 4.836115 14.165640 3.864744 20 C 6.809668 4.652789 4.986155 13.508536 3.841015 21 C 6.030336 2.199810 1.321419 12.254540 3.531828 22 C 2.312847 6.490426 7.962289 7.771450 4.785387 23 C 7.377156 5.258657 5.110348 14.434673 4.329455 24 C 2.455485 6.716012 8.641022 5.390402 5.502321 25 C 6.431199 1.322215 1.354707 11.759716 4.084255 26 C 3.734875 7.945925 9.785761 4.831993 6.806066 27 C 2.833240 6.435790 8.537411 4.834920 5.525489 28 C 4.871062 8.785973 10.706649 3.509047 7.895131 29 C 4.216239 7.442531 9.574817 3.511966 6.817231 30 C 5.065679 8.563229 10.612095 2.595417 7.902039 31 C 6.467325 9.690563 11.755297 1.159536 9.222277 32 H 3.326909 4.964702 5.975097 10.935295 2.142043 33 H 2.936189 2.715484 4.201359 9.316590 2.161852 34 H 3.957995 3.303872 3.918312 10.946959 2.197091 35 H 2.795661 5.325162 7.103176 9.321109 2.823317 36 H 4.062458 5.509089 6.830708 11.069812 2.769256 37 H 3.273231 6.411132 7.882504 10.185842 3.500097 38 H 3.756166 2.001377 4.092854 9.610926 1.934246 39 H 5.236992 3.572316 4.858634 11.445103 2.706873 40 H 7.574287 5.905839 5.351422 15.008561 4.727036 41 H 7.550156 5.245202 5.600190 13.917832 4.710084 42 H 6.351577 3.227485 2.150390 12.850383 3.920044 43 H 3.354874 7.336263 8.706436 7.738174 5.801565 44 H 7.157126 2.100974 2.148626 11.960729 4.924215 45 H 4.091575 8.405167 10.096535 5.634336 7.117399 46 H 2.458059 5.626390 7.795210 5.655194 4.718271 47 H 5.835744 9.765850 11.626178 3.488178 8.885234 48 H 4.848430 7.527577 9.715916 3.493030 7.128446 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525242 2.529467 0.000000 14 C 1.532027 3.908093 3.082939 0.000000 15 C 1.506901 2.890351 3.866468 2.493471 0.000000 16 C 3.174092 3.085125 1.393273 3.863943 4.489799 17 C 3.555964 3.645974 1.394716 3.616395 4.904886 18 C 3.670941 4.385952 5.882261 4.290341 2.217115 19 C 4.451208 4.387503 2.448527 4.884607 5.827835 20 C 4.733981 4.805454 2.437880 4.682208 6.159812 21 C 4.826390 2.529662 3.451443 6.031457 5.402818 22 C 3.915481 4.530417 6.172727 4.771737 2.436428 23 C 5.072802 5.079140 2.793636 5.204056 6.524034 24 C 4.935869 5.490886 7.009861 5.344584 3.583563 25 C 5.611931 3.472436 4.080333 6.529035 6.168006 26 C 6.158721 6.669433 8.315890 6.586328 4.723249 27 C 5.211493 5.672518 6.991401 5.420191 4.117480 28 C 7.349480 7.778504 9.410141 7.667377 5.971334 29 C 6.572346 6.939430 8.257715 6.687157 5.502445 30 C 7.529360 7.897901 9.386782 7.713432 6.299076 31 C 8.909711 9.220043 10.687382 9.026524 7.716496 32 H 1.094018 2.828864 2.627417 2.153142 2.111453 33 H 2.842764 1.091827 3.461257 4.173572 2.617413 34 H 2.742323 1.089220 2.867179 4.223692 3.050078 35 H 2.163913 4.176493 3.550958 1.090368 2.747180 36 H 2.171226 4.247187 2.714191 1.092635 3.446216 37 H 2.164486 4.705741 4.023706 1.092572 2.726996 38 H 3.221839 2.417876 2.722719 3.769855 3.749318 39 H 3.734441 3.886452 2.127909 3.601472 4.925733 40 H 5.168284 5.065817 3.424042 5.673242 6.472394 41 H 5.612479 5.716062 3.422344 5.377201 7.015086 42 H 4.980543 2.865937 3.743308 6.268904 5.552633 43 H 4.951117 5.401018 7.171635 5.816155 3.496374 44 H 6.468725 4.455439 4.879423 7.253235 7.020772 45 H 6.341749 6.891227 8.599822 6.866384 4.849572 46 H 4.559765 5.025228 6.126412 4.693507 3.710008 47 H 8.288356 8.705794 10.403388 8.627845 6.867913 48 H 7.036802 7.339285 8.492017 7.036265 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621691 6.789945 0.000000 19 C 1.383618 2.782380 7.983396 0.000000 20 C 2.754798 1.390326 8.128122 2.423525 0.000000 21 C 3.487662 4.161124 6.813693 4.212264 4.793791 22 C 6.644310 7.271886 1.367388 7.998521 8.540138 23 C 2.365484 2.384967 8.628552 1.386206 1.385151 24 C 7.888431 7.760684 1.475649 9.242660 9.133610 25 C 4.662740 4.193655 7.295976 5.277361 4.855280 26 C 9.112953 9.125330 2.510954 10.478904 10.492750 27 C 8.055424 7.514514 2.481611 9.363048 8.893305 28 C 10.298859 10.110882 3.780990 11.657806 11.491553 29 C 9.372056 8.678060 3.761301 10.661676 10.045543 30 C 10.417478 9.913677 4.270408 11.743429 11.291783 31 C 11.764028 11.132014 5.706262 13.075051 12.499818 32 H 2.754741 3.832060 4.311446 3.978488 4.800768 33 H 4.136267 4.474362 3.591168 5.461126 5.727013 34 H 2.925692 4.169648 4.659792 4.208697 5.169065 35 H 4.587821 3.832111 4.098119 5.611680 4.994799 36 H 3.412833 2.987132 5.353027 4.197495 3.843652 37 H 4.583984 4.616388 4.323888 5.549639 5.573311 38 H 4.000691 2.892910 4.896596 5.052333 4.206127 39 H 3.348493 1.083079 6.577575 3.865396 2.147660 40 H 2.151835 3.864704 8.638633 1.082374 3.408567 41 H 3.837792 2.163607 8.896308 3.398125 1.083080 42 H 3.383833 4.640804 7.060578 4.035291 5.154170 43 H 7.560144 8.308705 2.211073 8.903833 9.563797 44 H 5.548160 4.734370 8.026710 6.045169 5.287496 45 H 9.254165 9.528919 2.741254 10.620365 10.868868 46 H 7.274321 6.540518 2.666888 8.539923 7.911092 47 H 11.240566 11.147393 4.656994 12.607115 12.525801 48 H 9.695902 8.747347 4.628863 10.931752 10.082745 21 22 23 24 25 21 C 0.000000 22 C 6.862479 0.000000 23 C 4.793723 8.833710 0.000000 24 C 7.811190 2.540009 9.774904 0.000000 25 C 2.087924 7.700452 5.339130 7.992486 0.000000 26 C 8.931668 3.037009 11.082748 1.399785 9.188707 27 C 7.878887 3.763282 9.707797 1.399729 7.698465 28 C 9.957212 4.417218 12.178452 2.421144 10.001352 29 C 9.021490 4.947073 10.936441 2.420534 8.646745 30 C 9.999508 5.212816 12.114638 2.794989 9.757187 31 C 11.228837 6.624938 13.385379 4.230868 10.833833 32 H 4.830918 4.224764 4.834287 5.692924 5.969452 33 H 3.244505 3.825824 6.113910 4.578396 3.881779 34 H 2.647958 4.482016 5.158027 5.913718 4.134850 35 H 6.334704 4.872575 5.753851 4.900568 6.506173 36 H 6.022788 5.793868 4.352264 6.403374 6.492634 37 H 6.910368 4.664232 5.962955 5.391186 7.550674 38 H 3.711071 5.643503 5.102297 5.563320 3.195963 39 H 4.619206 7.250465 3.371472 7.377851 4.220330 40 H 4.692930 8.503462 2.160548 9.962314 5.997883 41 H 5.606976 9.411278 2.142772 9.805372 5.342040 42 H 1.080417 6.904641 4.870610 8.178539 3.147409 43 H 7.598892 1.079762 9.802714 2.944436 8.502089 44 H 3.131663 8.541794 5.902459 8.587393 1.080221 45 H 9.148692 2.750412 11.338872 2.161119 9.630496 46 H 7.193543 4.020116 8.789926 2.144556 6.896739 47 H 10.856432 5.083085 13.175908 3.404638 10.961698 48 H 9.290810 5.885386 11.076370 3.404059 8.677857 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722833 2.454352 2.455844 1.435881 32 H 6.807962 6.138670 8.075139 7.516937 8.387213 33 H 5.718873 4.781758 6.787728 6.016492 6.916988 34 H 6.978590 6.316769 8.182737 7.624263 8.468845 35 H 6.199242 4.730618 7.145888 5.910342 7.024086 36 H 7.666260 6.397397 8.729708 7.633884 8.718021 37 H 6.498530 5.637180 7.608779 6.883599 7.779298 38 H 6.920267 5.145064 7.755581 6.216099 7.451814 39 H 8.770521 6.954164 9.648411 8.025158 9.319319 40 H 11.140762 10.190223 12.368412 11.516048 12.542568 41 H 11.187061 9.438282 12.113414 10.512170 11.808692 42 H 9.231409 8.412838 10.340147 9.614067 10.515588 43 H 2.935183 4.300486 4.264960 5.302328 5.289533 44 H 9.786348 8.143483 10.491179 8.971924 10.120366 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083693 3.871467 2.148957 3.396114 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229800 3.324486 0.000000 34 H 9.832314 2.600315 1.779572 0.000000 35 H 8.272737 3.058828 4.255716 4.717505 0.000000 36 H 10.003905 2.497822 4.736510 4.539452 1.776682 37 H 9.097584 2.479703 4.891964 4.857301 1.774826 38 H 8.616322 4.034446 2.553449 3.474544 3.463092 39 H 10.468852 4.281078 4.507417 4.623634 3.497850 40 H 13.900839 4.514718 6.141009 4.682629 6.493139 41 H 12.953335 5.773590 6.576039 6.170914 5.545575 42 H 11.793789 4.750630 3.640962 2.545054 6.731818 43 H 6.630676 5.161708 4.657620 5.256091 5.930993 44 H 11.101087 6.907148 4.770756 5.186335 7.115287 45 H 4.585070 6.837376 5.980115 7.034201 6.637984 46 H 4.601957 5.569602 4.236666 5.782564 3.917310 47 H 2.672986 8.953394 7.704741 9.042230 8.149806 48 H 2.675108 8.045869 6.467121 8.129090 6.150842 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967238 4.805640 0.000000 39 H 3.106223 4.656197 2.418272 0.000000 40 H 5.015887 6.213979 6.027252 4.947687 0.000000 41 H 4.496420 6.265202 4.757427 2.498574 4.295686 42 H 6.249215 7.040907 4.525804 5.268875 4.283350 43 H 6.834170 5.632802 6.630855 8.308559 9.340950 44 H 7.179360 8.307599 3.721486 4.599616 6.795821 45 H 7.954363 6.669030 7.476436 9.284419 11.194585 46 H 5.593493 5.068664 4.187190 5.924881 9.419227 47 H 9.702695 8.500490 8.802328 10.710314 13.280698 48 H 7.897222 7.324865 6.270246 7.989296 11.843351 41 42 43 44 45 41 H 0.000000 42 H 6.057153 0.000000 43 H 10.454121 7.573230 0.000000 44 H 5.576971 4.162659 9.346157 0.000000 45 H 11.632319 9.326041 2.300770 10.309516 0.000000 46 H 8.412650 7.795669 4.762615 7.313158 4.292191 47 H 13.167655 11.193199 4.724819 11.460947 2.458079 48 H 10.446757 9.977252 6.318518 8.879899 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483004 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832807 0.0629475 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0771511572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0349676704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3210 498. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000331 -0.000001521 -0.000000703 2 9 0.000000138 -0.000001014 -0.000000235 3 9 -0.000000363 0.000000743 -0.000000544 4 8 -0.000000035 0.000000796 0.000000314 5 7 -0.000000331 0.000000123 0.000001217 6 7 -0.000000389 -0.000000072 -0.000000435 7 7 -0.000000227 0.000000608 0.000002068 8 7 0.000000185 -0.000000135 0.000002391 9 7 -0.000000140 0.000000834 0.000000502 10 6 -0.000000245 0.000000107 -0.000000254 11 6 0.000000270 -0.000000060 -0.000000901 12 6 -0.000000050 -0.000001162 0.000000381 13 6 -0.000000065 0.000000095 0.000000560 14 6 -0.000000090 0.000000837 -0.000000942 15 6 0.000000006 -0.000000588 -0.000001203 16 6 0.000000405 -0.000000131 -0.000001029 17 6 0.000000201 0.000000986 0.000000073 18 6 0.000000716 -0.000000835 -0.000000186 19 6 -0.000000618 -0.000000160 -0.000000805 20 6 -0.000000152 0.000001130 -0.000000360 21 6 0.000000008 -0.000001113 0.000001530 22 6 -0.000000368 -0.000001040 -0.000001052 23 6 0.000000455 0.000000429 0.000000459 24 6 -0.000000148 -0.000000322 -0.000000390 25 6 0.000000353 -0.000000170 0.000001127 26 6 -0.000000359 -0.000000643 -0.000000573 27 6 0.000000028 0.000000227 0.000000499 28 6 0.000000161 -0.000000084 -0.000000850 29 6 0.000000203 0.000000822 0.000000113 30 6 -0.000000088 0.000000080 0.000000474 31 6 0.000000175 0.000000807 0.000000371 32 1 -0.000000046 -0.000000711 -0.000000929 33 1 0.000000004 -0.000000607 0.000000573 34 1 0.000000101 -0.000000947 0.000000349 35 1 -0.000000022 0.000000798 -0.000001161 36 1 -0.000000086 0.000000678 -0.000001444 37 1 0.000000086 0.000000174 -0.000001965 38 1 0.000000115 0.000000661 0.000000628 39 1 -0.000000105 0.000001410 -0.000000052 40 1 0.000000170 -0.000000551 -0.000000527 41 1 0.000000016 0.000001707 -0.000000030 42 1 0.000000097 -0.000001298 0.000001311 43 1 -0.000000082 -0.000001769 -0.000000608 44 1 -0.000000135 0.000000778 0.000002546 45 1 0.000000132 -0.000001192 -0.000000573 46 1 -0.000000098 0.000000773 -0.000000039 47 1 -0.000000055 -0.000000732 -0.000000234 48 1 -0.000000054 0.000001251 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000134 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 DE= -2.73D-11 DEPred=-3.67D-11 R= 7.43D-01 Trust test= 7.43D-01 RLast= 9.23D-05 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00123 0.00308 0.00350 0.00534 0.00652 Eigenvalues --- 0.00820 0.01032 0.01194 0.01375 0.01536 Eigenvalues --- 0.01717 0.01808 0.01900 0.02079 0.02103 Eigenvalues --- 0.02152 0.02159 0.02168 0.02182 0.02190 Eigenvalues --- 0.02205 0.02212 0.02218 0.02226 0.02247 Eigenvalues --- 0.02274 0.02278 0.02286 0.02298 0.02339 Eigenvalues --- 0.02484 0.02507 0.02751 0.02898 0.03863 Eigenvalues --- 0.04665 0.04906 0.05085 0.05557 0.05634 Eigenvalues --- 0.05693 0.05903 0.06226 0.06377 0.06797 Eigenvalues --- 0.07758 0.08086 0.08207 0.09360 0.12504 Eigenvalues --- 0.14720 0.15130 0.15572 0.15928 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16022 Eigenvalues --- 0.16034 0.16095 0.16210 0.16285 0.17215 Eigenvalues --- 0.17579 0.19335 0.20825 0.21971 0.22263 Eigenvalues --- 0.22727 0.23025 0.23607 0.23944 0.24060 Eigenvalues --- 0.24341 0.24634 0.24829 0.24952 0.25056 Eigenvalues --- 0.25139 0.25345 0.25897 0.26789 0.27004 Eigenvalues --- 0.27619 0.28877 0.29477 0.30332 0.31142 Eigenvalues --- 0.31553 0.32429 0.33291 0.34134 0.34515 Eigenvalues --- 0.34579 0.34644 0.34810 0.34978 0.35179 Eigenvalues --- 0.35487 0.35492 0.35498 0.35613 0.35627 Eigenvalues --- 0.35664 0.35779 0.35997 0.36069 0.36297 Eigenvalues --- 0.37188 0.40302 0.40589 0.42123 0.42747 Eigenvalues --- 0.43145 0.43384 0.44954 0.45829 0.46657 Eigenvalues --- 0.46725 0.46942 0.47639 0.47786 0.47864 Eigenvalues --- 0.48162 0.49809 0.49935 0.50550 0.51803 Eigenvalues --- 0.53153 0.53477 0.54859 0.56308 0.61490 Eigenvalues --- 0.63251 0.65334 1.28545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.60751948D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22717121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92275 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90865 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 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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=-1.657772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749447 -1.719674 2.594766 2 9 0 -3.548505 -0.954898 1.778512 3 9 0 -6.994535 -0.945067 -1.383010 4 8 0 -0.814695 0.222598 -1.278019 5 7 0 -2.097959 2.014376 0.698599 6 7 0 1.549815 -1.063102 0.252807 7 7 0 -1.832681 2.723074 -0.422885 8 7 0 -3.638117 3.568459 0.633435 9 7 0 8.612158 1.019654 -1.665199 10 6 0 -1.509667 -0.228790 -0.144025 11 6 0 -0.881542 -1.592055 0.276915 12 6 0 -1.347348 0.810968 0.992405 13 6 0 -2.997376 -0.431843 -0.467398 14 6 0 -0.813220 -2.562896 -0.906261 15 6 0 0.483072 -1.423736 0.893557 16 6 0 -3.942581 -0.781233 0.494746 17 6 0 -3.470310 -0.266395 -1.769010 18 6 0 2.649739 -0.992346 1.080791 19 6 0 -5.287166 -0.959121 0.221167 20 6 0 -4.810822 -0.435652 -2.096709 21 6 0 -3.181655 2.524960 1.303437 22 6 0 2.404295 -1.311045 2.387672 23 6 0 -5.698479 -0.778905 -1.090286 24 6 0 3.943158 -0.575759 0.505413 25 6 0 -2.782841 3.642519 -0.414540 26 6 0 5.141572 -0.713899 1.215426 27 6 0 3.975175 -0.026316 -0.781571 28 6 0 6.343813 -0.303426 0.662352 29 6 0 5.172815 0.385547 -1.344675 30 6 0 6.363290 0.250365 -0.622615 31 6 0 7.607161 0.675799 -1.200151 32 1 0 -1.539507 -2.010890 1.044075 33 1 0 -0.290339 1.069761 1.080965 34 1 0 -1.705042 0.422695 1.945138 35 1 0 -0.146060 -2.170468 -1.674245 36 1 0 -1.805639 -2.709198 -1.339333 37 1 0 -0.434457 -3.531937 -0.572777 38 1 0 -0.993021 1.173795 -1.371685 39 1 0 -2.753570 -0.004741 -2.537699 40 1 0 -5.985369 -1.226468 1.003836 41 1 0 -5.166839 -0.304885 -3.111212 42 1 0 -3.589793 2.111632 2.214416 43 1 0 3.087489 -1.315979 3.223798 44 1 0 -2.853457 4.391725 -1.189512 45 1 0 5.144358 -1.157767 2.205067 46 1 0 3.046720 0.073199 -1.331534 47 1 0 7.268780 -0.414776 1.216667 48 1 0 5.191333 0.812954 -2.340840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441120 0.000000 3 F 8.740251 4.676584 0.000000 4 O 4.606238 4.266450 6.290062 0.000000 5 N 5.064219 3.476620 6.088337 2.960448 0.000000 6 N 2.560556 5.322814 8.700330 3.096347 4.793314 7 N 5.959163 4.617107 6.404829 2.831949 1.352904 8 N 7.145761 4.666904 5.975241 4.777045 2.188951 9 N 9.352723 12.792174 15.732406 9.468409 11.012884 10 C 3.850625 2.894865 5.668501 1.404521 2.467367 11 C 2.837049 3.126252 6.367309 2.390660 3.829339 12 C 3.656263 2.929392 6.373145 2.405146 1.448424 13 C 5.007399 2.370958 4.132677 2.418573 2.855256 14 C 3.925576 4.156373 6.407285 2.810193 5.017723 15 C 1.747183 4.154102 7.831123 3.018337 4.303527 16 C 5.225503 1.354072 3.587093 3.732833 3.355535 17 C 6.241868 3.614563 3.609674 2.744536 3.629650 18 C 2.536185 6.237503 9.954123 4.363758 5.632680 19 C 6.530936 2.334156 2.342795 4.862820 4.386418 20 C 7.387507 4.108576 2.353183 4.131898 4.601740 21 C 5.927733 3.531245 5.813445 4.191334 1.341984 22 C 1.717087 5.994476 10.133607 5.113830 5.846511 23 C 7.486014 3.589340 1.339051 4.988947 4.895536 24 C 3.984185 7.608518 11.105659 5.143459 6.575806 25 C 7.091269 5.150918 6.302558 4.039190 2.087819 26 C 4.712210 8.711635 12.413316 6.524678 7.753800 27 C 4.967136 8.001378 11.024535 4.821958 6.575583 28 C 6.085796 9.976381 13.509505 7.435454 8.754259 29 C 6.286281 9.360156 12.239951 5.990098 7.726074 30 C 6.763714 10.269457 13.432749 7.207899 8.743574 31 C 8.195604 11.661067 14.692520 8.434401 9.979299 32 H 2.780065 2.385495 6.064986 3.302415 4.078479 33 H 3.339715 3.898905 7.421385 2.560751 2.075089 34 H 3.322090 2.307354 6.397349 3.349851 2.059537 35 H 4.385158 4.997576 6.963334 2.516114 5.191649 36 H 4.794243 3.979460 5.480758 3.095344 5.152744 37 H 3.836568 4.676214 7.098098 3.839073 5.928341 38 H 5.209711 4.581001 6.364580 0.972290 2.492698 39 H 6.446264 4.490478 4.494808 2.323297 3.870436 40 H 6.937728 2.571416 2.606653 5.834597 5.070325 41 H 8.340399 5.191427 2.595570 4.751840 5.414023 42 H 5.801085 3.097633 5.820408 4.844247 2.129021 43 H 2.454606 6.801151 11.090873 6.153099 6.660089 44 H 8.040577 6.154562 6.757759 4.641767 3.128502 45 H 4.447791 8.705686 12.659868 7.039006 8.048795 46 H 4.889549 7.363855 10.092884 3.864675 5.861513 47 H 6.789965 10.845324 14.507987 8.483648 9.690459 48 H 7.106670 9.822379 12.349229 6.127845 7.988454 6 7 8 9 10 6 N 0.000000 7 N 5.121813 0.000000 8 N 6.964975 2.256122 0.000000 9 N 7.608764 10.655498 12.722003 0.000000 10 C 3.195933 2.982550 4.421973 10.311349 0.000000 11 C 2.488347 4.473783 5.861461 10.036093 1.558918 12 C 3.528838 2.427910 3.602810 10.310100 1.548844 13 C 4.646949 3.363331 4.198190 11.761073 1.535929 14 C 3.029316 5.405038 6.924176 10.111795 2.552272 15 C 1.295592 4.928668 6.478725 8.865631 2.544697 16 C 5.504943 4.192123 4.362540 12.865846 2.575323 17 C 5.470297 3.664807 4.528356 12.151162 2.546785 18 C 1.378549 6.013109 7.780630 6.865787 4.402710 19 C 6.837846 5.089875 4.836146 14.165632 3.864744 20 C 6.809672 4.652802 4.986164 13.508535 3.841014 21 C 6.030325 2.199810 1.321420 12.254499 3.531831 22 C 2.312847 6.490402 7.962264 7.771453 4.785381 23 C 7.377156 5.258676 5.110370 14.434669 4.329455 24 C 2.455484 6.715978 8.640988 5.390403 5.502314 25 C 6.431184 1.322215 1.354708 11.759658 4.084260 26 C 3.734876 7.945883 9.785717 4.831994 6.806058 27 C 2.833237 6.435760 8.537381 4.834920 5.525483 28 C 4.871063 8.785926 10.706599 3.509048 7.895123 29 C 4.216238 7.442494 9.574779 3.511966 6.817224 30 C 5.065679 8.563185 10.612048 2.595417 7.902031 31 C 6.467325 9.690516 11.755246 1.159536 9.222268 32 H 3.326908 4.964710 5.975109 10.935294 2.142044 33 H 2.936174 2.715479 4.201356 9.316564 2.161851 34 H 3.957989 3.303872 3.918313 10.946940 2.197091 35 H 2.795673 5.325162 7.103178 9.321123 2.823315 36 H 4.062464 5.509101 6.830722 11.069824 2.769257 37 H 3.273236 6.411136 7.882513 10.185853 3.500098 38 H 3.756154 2.001379 4.092855 9.610898 1.934248 39 H 5.237000 3.572317 4.858628 11.445104 2.706873 40 H 7.574281 5.905864 5.351459 15.008551 4.727034 41 H 7.550162 5.245212 5.600193 13.917834 4.710083 42 H 6.351569 3.227485 2.150390 12.850348 3.920044 43 H 3.354874 7.336234 8.706406 7.738180 5.801557 44 H 7.157110 2.100975 2.148626 11.960663 4.924223 45 H 4.091579 8.405125 10.096490 5.634336 7.117393 46 H 2.458056 5.626370 7.795190 5.655193 4.718266 47 H 5.835744 9.765799 11.626123 3.488180 8.885224 48 H 4.848427 7.527542 9.715880 3.493029 7.128438 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525243 2.529465 0.000000 14 C 1.532026 3.908092 3.082941 0.000000 15 C 1.506900 2.890348 3.866467 2.493472 0.000000 16 C 3.174089 3.085126 1.393272 3.863940 4.489795 17 C 3.555968 3.645970 1.394717 3.616404 4.904889 18 C 3.670942 4.385939 5.882258 4.290349 2.217116 19 C 4.451207 4.387504 2.448527 4.884607 5.827832 20 C 4.733984 4.805449 2.437880 4.682217 6.159815 21 C 4.826395 2.529662 3.451449 6.031461 5.402816 22 C 3.915480 4.530401 6.172720 4.771743 2.436427 23 C 5.072804 5.079138 2.793636 5.204060 6.524033 24 C 4.935869 5.490868 7.009857 5.344593 3.583563 25 C 5.611935 3.472436 4.080348 6.529040 6.168001 26 C 6.158723 6.669411 8.315884 6.586342 4.723251 27 C 5.211491 5.672503 6.991397 5.420195 4.117478 28 C 7.349482 7.778481 9.410135 7.667391 5.971335 29 C 6.572344 6.939413 8.257709 6.687163 5.502443 30 C 7.529360 7.897880 9.386777 7.713443 6.299076 31 C 8.909711 9.220022 10.687376 9.026535 7.716495 32 H 1.094018 2.828865 2.627418 2.153140 2.111452 33 H 2.842760 1.091827 3.461256 4.173568 2.617406 34 H 2.742324 1.089221 2.867175 4.223692 3.050078 35 H 2.163914 4.176491 3.550957 1.090368 2.747185 36 H 2.171226 4.247188 2.714195 1.092635 3.446217 37 H 2.164487 4.705740 4.023710 1.092572 2.726996 38 H 3.221838 2.417874 2.722728 3.769855 3.749311 39 H 3.734449 3.886447 2.127910 3.601486 4.925740 40 H 5.168280 5.065818 3.424042 5.673238 6.472388 41 H 5.612484 5.716057 3.422344 5.377212 7.015090 42 H 4.980546 2.865938 3.743308 6.268907 5.552633 43 H 4.951116 5.401000 7.171626 5.816161 3.496373 44 H 6.468731 4.455440 4.879443 7.253244 7.020768 45 H 6.341754 6.891205 8.599818 6.866403 4.849576 46 H 4.559761 5.025219 6.126410 4.693506 3.710005 47 H 8.288357 8.705769 10.403381 8.627860 6.867914 48 H 7.036798 7.339270 8.492012 7.036266 6.134479 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621684 6.789947 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754798 1.390326 8.128124 2.423525 0.000000 21 C 3.487679 4.161120 6.813675 4.212281 4.793788 22 C 6.644298 7.271884 1.367388 7.998511 8.540135 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888423 7.760685 1.475649 9.242654 9.133611 25 C 4.662765 4.193663 7.295952 5.277390 4.855294 26 C 9.112944 9.125330 2.510954 10.478897 10.492751 27 C 8.055417 7.514515 2.481610 9.363044 8.893307 28 C 10.298849 10.110881 3.780990 11.657799 11.491553 29 C 9.372048 8.678059 3.761301 10.661670 10.045544 30 C 10.417469 9.913676 4.270408 11.743422 11.291783 31 C 11.764019 11.132012 5.706263 13.075044 12.499818 32 H 2.754738 3.832064 4.311446 3.978486 4.800772 33 H 4.136267 4.474360 3.591148 5.461127 5.727011 34 H 2.925690 4.169642 4.659781 4.208694 5.169058 35 H 4.587817 3.832116 4.098133 5.611677 4.994804 36 H 3.412830 2.987146 5.353035 4.197495 3.843665 37 H 4.583984 4.616400 4.323896 5.549642 5.573323 38 H 4.000700 2.892919 4.896581 5.052345 4.206137 39 H 3.348493 1.083080 6.577582 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163607 8.896313 3.398124 1.083080 42 H 3.383844 4.640795 7.060563 4.035300 5.154161 43 H 7.560130 8.308700 2.211073 8.903820 9.563791 44 H 5.548190 4.734386 8.026684 6.045205 5.287519 45 H 9.254157 9.528921 2.741256 10.620359 10.868870 46 H 7.274316 6.540519 2.666888 8.539920 7.911093 47 H 11.240555 11.147392 4.656994 12.607106 12.525801 48 H 9.695894 8.747345 4.628862 10.931747 10.082744 21 22 23 24 25 21 C 0.000000 22 C 6.862459 0.000000 23 C 4.793729 8.833703 0.000000 24 C 7.811163 2.540009 9.774901 0.000000 25 C 2.087925 7.700426 5.339154 7.992450 0.000000 26 C 8.931633 3.037010 11.082745 1.399785 9.188661 27 C 7.878863 3.763283 9.707795 1.399728 7.698432 28 C 9.957173 4.417220 12.178449 2.421144 10.001300 29 C 9.021461 4.947074 10.936439 2.420535 8.646704 30 C 9.999472 5.212818 12.114635 2.794989 9.757137 31 C 11.228797 6.624940 13.385376 4.230869 10.833779 32 H 4.830927 4.224762 4.834287 5.692923 5.969461 33 H 3.244504 3.825804 6.113909 4.578373 3.881776 34 H 2.647959 4.482002 5.158021 5.913704 4.134851 35 H 6.334704 4.872586 5.753851 4.900583 6.506173 36 H 6.022795 5.793871 4.352270 6.403384 6.492647 37 H 6.910375 4.664240 5.962963 5.391196 7.550680 38 H 3.711070 5.643487 5.102309 5.563299 3.195963 39 H 4.619195 7.250467 3.371472 7.377856 4.220327 40 H 4.692951 8.503447 2.160548 9.962304 5.997916 41 H 5.606969 9.411278 2.142773 9.805375 5.342048 42 H 1.080417 6.904624 4.870608 8.178516 3.147411 43 H 7.598866 1.079762 9.802704 2.944438 8.502058 44 H 3.131663 8.541767 5.902492 8.587354 1.080221 45 H 9.148656 2.750415 11.338871 2.161120 9.630450 46 H 7.193529 4.020116 8.789925 2.144556 6.896717 47 H 10.856388 5.083087 13.175903 3.404638 10.961641 48 H 9.290783 5.885387 11.076367 3.404059 8.677818 26 27 28 29 30 26 C 0.000000 27 C 2.412726 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455844 1.435881 32 H 6.807964 6.138668 8.075140 7.516935 8.387213 33 H 5.718845 4.781740 6.787699 6.016472 6.916963 34 H 6.978571 6.316758 8.182717 7.624249 8.468828 35 H 6.199262 4.730628 7.145907 5.910352 7.024102 36 H 7.666274 6.397403 8.729722 7.633891 8.718033 37 H 6.498547 5.637183 7.608796 6.883604 7.779310 38 H 6.920243 5.145044 7.755554 6.216076 7.451788 39 H 8.770526 6.954169 9.648415 8.025161 9.319322 40 H 11.140751 10.190215 12.368401 11.516040 12.542558 41 H 11.187065 9.438286 12.113417 10.512173 11.808695 42 H 9.231379 8.412819 10.340114 9.614042 10.515557 43 H 2.935186 4.300489 4.264964 5.302332 5.289537 44 H 9.786297 8.143447 10.491121 8.971878 10.120310 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229775 3.324484 0.000000 34 H 9.832295 2.600318 1.779572 0.000000 35 H 8.272753 3.058828 4.255713 4.717505 0.000000 36 H 10.003918 2.497818 4.736509 4.539452 1.776682 37 H 9.097596 2.479704 4.891959 4.857304 1.774825 38 H 8.616295 4.034447 2.553445 3.474542 3.463088 39 H 10.468854 4.281085 4.507415 4.623628 3.497861 40 H 13.900829 4.514712 6.141009 4.682626 6.493134 41 H 12.953338 5.773595 6.576036 6.170906 5.545583 42 H 11.793756 4.750638 3.640962 2.545056 6.731818 43 H 6.630681 5.161704 4.657597 5.256074 5.931006 44 H 11.101025 6.907159 4.770753 5.186337 7.115289 45 H 4.585070 6.837381 5.980085 7.034181 6.638008 46 H 4.601957 5.569598 4.236656 5.782558 3.917313 47 H 2.672987 8.953396 7.704709 9.042208 8.149827 48 H 2.675109 8.045866 6.467104 8.129078 6.150847 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805638 0.000000 39 H 3.106242 4.656213 2.418278 0.000000 40 H 5.015882 6.213978 6.027263 4.947688 0.000000 41 H 4.496436 6.265218 4.757436 2.498574 4.295687 42 H 6.249220 7.040914 4.525803 5.268861 4.283363 43 H 6.834174 5.632811 6.630837 8.308560 9.340932 44 H 7.179378 8.307607 3.721490 4.599619 6.795862 45 H 7.954381 6.669054 7.476413 9.284426 11.194575 46 H 5.593495 5.068660 4.187174 5.924886 9.419221 47 H 9.702711 8.500510 8.802299 10.710317 13.280686 48 H 7.897227 7.324865 6.270223 7.989297 11.843343 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454118 7.573208 0.000000 44 H 5.576989 4.162660 9.346124 0.000000 45 H 11.632326 9.326010 2.300773 10.309465 0.000000 46 H 8.412654 7.795658 4.762618 7.313134 4.292191 47 H 13.167658 11.193162 4.724822 11.460883 2.458076 48 H 10.446758 9.977229 6.318521 8.879854 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0774064828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0352230292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3339 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3273 2856. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000055 -0.000001120 -0.000000833 2 9 0.000000009 -0.000000977 -0.000000325 3 9 0.000000059 0.000000688 -0.000000358 4 8 0.000000174 0.000000692 0.000000305 5 7 0.000000403 -0.000000316 0.000001292 6 7 -0.000000102 -0.000000105 -0.000000500 7 7 -0.000000213 -0.000000027 0.000001205 8 7 -0.000000327 -0.000000970 0.000001657 9 7 -0.000000068 0.000000883 0.000000580 10 6 -0.000000167 0.000000137 -0.000000074 11 6 0.000000105 -0.000000367 -0.000000874 12 6 0.000000108 -0.000000575 0.000000584 13 6 0.000000102 0.000000362 -0.000000317 14 6 -0.000000064 0.000000528 -0.000001307 15 6 0.000000030 -0.000000485 -0.000000758 16 6 -0.000000071 -0.000000261 -0.000000293 17 6 -0.000000053 0.000000907 -0.000000069 18 6 -0.000000006 -0.000000373 -0.000000536 19 6 0.000000030 -0.000000143 -0.000000317 20 6 0.000000027 0.000001061 -0.000000061 21 6 -0.000000180 -0.000000298 0.000001534 22 6 0.000000120 -0.000001672 -0.000000735 23 6 -0.000000070 0.000000632 -0.000000500 24 6 0.000000010 -0.000000261 -0.000000308 25 6 0.000000309 0.000000581 0.000002576 26 6 -0.000000019 -0.000000758 -0.000000399 27 6 -0.000000021 0.000000538 -0.000000020 28 6 0.000000039 -0.000000430 -0.000000174 29 6 -0.000000135 0.000000755 0.000000225 30 6 -0.000000091 0.000000311 0.000000130 31 6 0.000000203 0.000000705 0.000000165 32 1 -0.000000010 -0.000000566 -0.000001010 33 1 0.000000077 -0.000000605 0.000000609 34 1 0.000000014 -0.000001050 0.000000337 35 1 -0.000000004 0.000000899 -0.000001125 36 1 -0.000000006 0.000000717 -0.000001429 37 1 -0.000000020 0.000000309 -0.000001871 38 1 -0.000000155 0.000000770 0.000000698 39 1 -0.000000077 0.000001330 0.000000115 40 1 -0.000000012 -0.000000559 -0.000000515 41 1 -0.000000028 0.000001633 -0.000000020 42 1 0.000000052 -0.000001259 0.000001301 43 1 0.000000121 -0.000001871 -0.000000689 44 1 -0.000000066 0.000000543 0.000002473 45 1 0.000000020 -0.000001294 -0.000000627 46 1 -0.000000019 0.000000778 0.000000095 47 1 0.000000055 -0.000000750 -0.000000280 48 1 -0.000000028 0.000001336 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001087 RMS 0.000000198 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 21 DE= 3.41D-11 DEPred=-1.66D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 5.38D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 0 Eigenvalues --- 0.00044 0.00323 0.00406 0.00507 0.00569 Eigenvalues --- 0.00840 0.01042 0.01154 0.01423 0.01537 Eigenvalues --- 0.01751 0.01812 0.01935 0.02085 0.02106 Eigenvalues --- 0.02151 0.02158 0.02169 0.02190 0.02197 Eigenvalues --- 0.02209 0.02214 0.02218 0.02233 0.02248 Eigenvalues --- 0.02274 0.02279 0.02286 0.02304 0.02450 Eigenvalues --- 0.02482 0.02510 0.02864 0.03690 0.03919 Eigenvalues --- 0.04700 0.04938 0.05118 0.05561 0.05633 Eigenvalues --- 0.05693 0.06166 0.06385 0.06584 0.06948 Eigenvalues --- 0.07795 0.08096 0.08451 0.09397 0.12407 Eigenvalues --- 0.14610 0.15164 0.15553 0.15943 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16028 Eigenvalues --- 0.16034 0.16093 0.16236 0.16306 0.17175 Eigenvalues --- 0.17640 0.19400 0.21910 0.22130 0.22707 Eigenvalues --- 0.22817 0.23043 0.23613 0.23739 0.24009 Eigenvalues --- 0.24591 0.24774 0.24834 0.24975 0.25126 Eigenvalues --- 0.25354 0.25895 0.26594 0.26841 0.27282 Eigenvalues --- 0.27677 0.28788 0.29724 0.30560 0.31419 Eigenvalues --- 0.31862 0.32832 0.33520 0.34363 0.34515 Eigenvalues --- 0.34620 0.34644 0.34811 0.35089 0.35178 Eigenvalues --- 0.35486 0.35489 0.35530 0.35624 0.35657 Eigenvalues --- 0.35695 0.35781 0.36010 0.36113 0.36567 Eigenvalues --- 0.37356 0.40324 0.40644 0.42147 0.42821 Eigenvalues --- 0.43220 0.43497 0.45037 0.45845 0.46607 Eigenvalues --- 0.46754 0.46941 0.47663 0.47772 0.47849 Eigenvalues --- 0.48382 0.49491 0.49955 0.50398 0.51910 Eigenvalues --- 0.53155 0.53486 0.54887 0.56512 0.61456 Eigenvalues --- 0.63157 0.65572 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.77905239D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11407 0.88593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 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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 0.000013 0.000004 NO Predicted change in Energy=-3.193298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749448 -1.719667 2.594769 2 9 0 -3.548505 -0.954889 1.778513 3 9 0 -6.994533 -0.945074 -1.383011 4 8 0 -0.814695 0.222599 -1.278020 5 7 0 -2.097962 2.014378 0.698596 6 7 0 1.549816 -1.063101 0.252808 7 7 0 -1.832691 2.723072 -0.422892 8 7 0 -3.638122 3.568459 0.633434 9 7 0 8.612160 1.019651 -1.665195 10 6 0 -1.509667 -0.228788 -0.144026 11 6 0 -0.881541 -1.592053 0.276917 12 6 0 -1.347348 0.810972 0.992403 13 6 0 -2.997375 -0.431842 -0.467398 14 6 0 -0.813219 -2.562895 -0.906257 15 6 0 0.483072 -1.423732 0.893559 16 6 0 -3.942581 -0.781230 0.494746 17 6 0 -3.470309 -0.266401 -1.769012 18 6 0 2.649740 -0.992344 1.080792 19 6 0 -5.287166 -0.959119 0.221167 20 6 0 -4.810821 -0.435660 -2.096711 21 6 0 -3.181655 2.524964 1.303437 22 6 0 2.404296 -1.311039 2.387674 23 6 0 -5.698478 -0.778910 -1.090287 24 6 0 3.943160 -0.575759 0.505413 25 6 0 -2.782852 3.642515 -0.414546 26 6 0 5.141576 -0.713922 1.215417 27 6 0 3.975174 -0.026296 -0.781562 28 6 0 6.343817 -0.303449 0.662344 29 6 0 5.172814 0.385567 -1.344665 30 6 0 6.363292 0.250363 -0.622614 31 6 0 7.607163 0.675796 -1.200149 32 1 0 -1.539507 -2.010886 1.044078 33 1 0 -0.290339 1.069767 1.080961 34 1 0 -1.705040 0.422700 1.945138 35 1 0 -0.146058 -2.170469 -1.674241 36 1 0 -1.805637 -2.709197 -1.339330 37 1 0 -0.434457 -3.531936 -0.572771 38 1 0 -0.993027 1.173794 -1.371691 39 1 0 -2.753568 -0.004749 -2.537700 40 1 0 -5.985369 -1.226463 1.003837 41 1 0 -5.166836 -0.304898 -3.111214 42 1 0 -3.589788 2.111639 2.214421 43 1 0 3.087491 -1.315970 3.223800 44 1 0 -2.853473 4.391718 -1.189521 45 1 0 5.144363 -1.157808 2.205050 46 1 0 3.046717 0.073236 -1.331518 47 1 0 7.268787 -0.414817 1.216651 48 1 0 5.191331 0.812991 -2.340823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441121 0.000000 3 F 8.740250 4.676584 0.000000 4 O 4.606238 4.266449 6.290062 0.000000 5 N 5.064218 3.476615 6.088337 2.960449 0.000000 6 N 2.560556 5.322816 8.700329 3.096347 4.793317 7 N 5.959165 4.617099 6.404821 2.831948 1.352904 8 N 7.145759 4.666896 5.975242 4.777047 2.188951 9 N 9.352722 12.792175 15.732408 9.468411 11.012888 10 C 3.850625 2.894864 5.668501 1.404521 2.467366 11 C 2.837049 3.126254 6.367308 2.390660 3.829339 12 C 3.656263 2.929391 6.373146 2.405145 1.448424 13 C 5.007399 2.370958 4.132677 2.418573 2.855255 14 C 3.925576 4.156376 6.407283 2.810193 5.017723 15 C 1.747183 4.154103 7.831122 3.018337 4.303528 16 C 5.225504 1.354072 3.587092 3.732833 3.355532 17 C 6.241868 3.614563 3.609674 2.744536 3.629652 18 C 2.536185 6.237504 9.954123 4.363758 5.632684 19 C 6.530936 2.334156 2.342795 4.862820 4.386416 20 C 7.387506 4.108576 2.353183 4.131898 4.601742 21 C 5.927730 3.531240 5.813451 4.191337 1.341984 22 C 1.717087 5.994478 10.133606 5.113830 5.846513 23 C 7.486014 3.589340 1.339051 4.988948 4.895536 24 C 3.984185 7.608519 11.105659 5.143460 6.575810 25 C 7.091270 5.150909 6.302552 4.039190 2.087819 26 C 4.712210 8.711639 12.413316 6.524681 7.753814 27 C 4.967135 8.001376 11.024535 4.821956 6.575576 28 C 6.085796 9.976385 13.509506 7.435458 8.754272 29 C 6.286280 9.360154 12.239952 5.990097 7.726068 30 C 6.763713 10.269458 13.432750 7.207900 8.743579 31 C 8.195602 11.661068 14.692521 8.434402 9.979303 32 H 2.780066 2.385498 6.064984 3.302415 4.078478 33 H 3.339717 3.898905 7.421385 2.560749 2.075089 34 H 3.322088 2.307354 6.397352 3.349851 2.059537 35 H 4.385157 4.997579 6.963334 2.516116 5.191650 36 H 4.794243 3.979464 5.480755 3.095344 5.152743 37 H 3.836569 4.676217 7.098095 3.839074 5.928341 38 H 5.209715 4.580998 6.364574 0.972290 2.492699 39 H 6.446263 4.490478 4.494808 2.323298 3.870440 40 H 6.937728 2.571416 2.606652 5.834597 5.070322 41 H 8.340397 5.191427 2.595571 4.751841 5.414026 42 H 5.801080 3.097631 5.820421 4.844249 2.129021 43 H 2.454607 6.801152 11.090873 6.153099 6.660090 44 H 8.040579 6.154552 6.757749 4.641767 3.128502 45 H 4.447791 8.705691 12.659867 7.039010 8.048816 46 H 4.889547 7.363850 10.092884 3.864669 5.861494 47 H 6.789965 10.845329 14.507988 8.483652 9.690477 48 H 7.106669 9.822376 12.349230 6.127843 7.988441 6 7 8 9 10 6 N 0.000000 7 N 5.121819 0.000000 8 N 6.964978 2.256122 0.000000 9 N 7.608765 10.655509 12.722010 0.000000 10 C 3.195933 2.982547 4.421973 10.311350 0.000000 11 C 2.488347 4.473782 5.861461 10.036094 1.558918 12 C 3.528839 2.427910 3.602810 10.310101 1.548844 13 C 4.646949 3.363325 4.198190 11.761075 1.535929 14 C 3.029315 5.405036 6.924177 10.111795 2.552272 15 C 1.295592 4.928670 6.478725 8.865632 2.544697 16 C 5.504944 4.192115 4.362536 12.865848 2.575323 17 C 5.470296 3.664803 4.528361 12.151164 2.546785 18 C 1.378549 6.013116 7.780634 6.865787 4.402711 19 C 6.837846 5.089867 4.836142 14.165633 3.864744 20 C 6.809671 4.652797 4.986169 13.508537 3.841014 21 C 6.030327 2.199810 1.321420 12.254502 3.531832 22 C 2.312847 6.490408 7.962266 7.771451 4.785381 23 C 7.377156 5.258669 5.110371 14.434670 4.329455 24 C 2.455485 6.715987 8.640993 5.390403 5.502316 25 C 6.431189 1.322215 1.354708 11.759670 4.084259 26 C 3.734874 7.945904 9.785734 4.831993 6.806062 27 C 2.833240 6.435757 8.537374 4.834920 5.525481 28 C 4.871061 8.785946 10.706616 3.509047 7.895126 29 C 4.216240 7.442493 9.574773 3.511966 6.817223 30 C 5.065679 8.563196 10.612055 2.595417 7.902032 31 C 6.467326 9.690527 11.755253 1.159536 9.222270 32 H 3.326908 4.964707 5.975107 10.935294 2.142044 33 H 2.936176 2.715482 4.201356 9.316565 2.161851 34 H 3.957988 3.303872 3.918312 10.946939 2.197092 35 H 2.795670 5.325162 7.103180 9.321123 2.823316 36 H 4.062463 5.509096 6.830722 11.069824 2.769257 37 H 3.273235 6.411135 7.882513 10.185854 3.500098 38 H 3.756161 2.001379 4.092856 9.610907 1.934247 39 H 5.236999 3.572316 4.858636 11.445106 2.706873 40 H 7.574282 5.905855 5.351453 15.008552 4.727035 41 H 7.550161 5.245208 5.600201 13.917836 4.710084 42 H 6.351568 3.227485 2.150390 12.850346 3.920047 43 H 3.354874 7.336240 8.706406 7.738176 5.801558 44 H 7.157116 2.100975 2.148626 11.960679 4.924221 45 H 4.091575 8.405152 10.096515 5.634336 7.117397 46 H 2.458061 5.626353 7.795171 5.655193 4.718261 47 H 5.835743 9.765825 11.626147 3.488179 8.885229 48 H 4.848430 7.527533 9.715866 3.493030 7.128436 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525242 2.529466 0.000000 14 C 1.532026 3.908092 3.082941 0.000000 15 C 1.506901 2.890348 3.866467 2.493472 0.000000 16 C 3.174090 3.085126 1.393272 3.863942 4.489795 17 C 3.555966 3.645972 1.394717 3.616401 4.904888 18 C 3.670941 4.385940 5.882259 4.290347 2.217115 19 C 4.451207 4.387504 2.448527 4.884607 5.827832 20 C 4.733983 4.805451 2.437880 4.682214 6.159814 21 C 4.826395 2.529662 3.451452 6.031463 5.402816 22 C 3.915480 4.530402 6.172720 4.771742 2.436427 23 C 5.072803 5.079139 2.793636 5.204058 6.524033 24 C 4.935869 5.490870 7.009857 5.344591 3.583563 25 C 5.611934 3.472437 4.080343 6.529039 6.168003 26 C 6.158721 6.669421 8.315887 6.586334 4.723249 27 C 5.211493 5.672496 6.991396 5.420203 4.117479 28 C 7.349480 7.778489 9.410137 7.667384 5.971334 29 C 6.572346 6.939408 8.257709 6.687169 5.502444 30 C 7.529360 7.897882 9.386778 7.713442 6.299076 31 C 8.909712 9.220023 10.687377 9.026535 7.716495 32 H 1.094018 2.828865 2.627417 2.153141 2.111452 33 H 2.842761 1.091827 3.461256 4.173568 2.617407 34 H 2.742324 1.089221 2.867177 4.223692 3.050076 35 H 2.163913 4.176491 3.550958 1.090368 2.747184 36 H 2.171226 4.247188 2.714195 1.092635 3.446217 37 H 2.164486 4.705740 4.023709 1.092572 2.726996 38 H 3.221839 2.417876 2.722723 3.769854 3.749316 39 H 3.734446 3.886449 2.127910 3.601482 4.925738 40 H 5.168281 5.065818 3.424042 5.673240 6.472388 41 H 5.612482 5.716059 3.422344 5.377208 7.015088 42 H 4.980547 2.865937 3.743314 6.268910 5.552631 43 H 4.951116 5.401000 7.171626 5.816161 3.496374 44 H 6.468730 4.455440 4.879437 7.253242 7.020770 45 H 6.341749 6.891220 8.599820 6.866388 4.849572 46 H 4.559766 5.025203 6.126407 4.693521 3.710008 47 H 8.288355 8.705781 10.403384 8.627850 6.867912 48 H 7.036802 7.339259 8.492011 7.036278 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621684 6.789946 0.000000 19 C 1.383618 2.782380 7.983391 0.000000 20 C 2.754798 1.390326 8.128123 2.423525 0.000000 21 C 3.487679 4.161127 6.813676 4.212282 4.793796 22 C 6.644299 7.271883 1.367388 7.998511 8.540135 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888424 7.760685 1.475649 9.242655 9.133611 25 C 4.662757 4.193662 7.295958 5.277382 4.855291 26 C 9.112947 9.125330 2.510954 10.478898 10.492751 27 C 8.055416 7.514514 2.481610 9.363043 8.893307 28 C 10.298851 10.110882 3.780990 11.657800 11.491554 29 C 9.372048 8.678059 3.761301 10.661670 10.045544 30 C 10.417470 9.913677 4.270408 11.743423 11.291784 31 C 11.764020 11.132014 5.706262 13.075045 12.499819 32 H 2.754738 3.832062 4.311445 3.978485 4.800769 33 H 4.136267 4.474360 3.591151 5.461127 5.727012 34 H 2.925692 4.169645 4.659780 4.208697 5.169062 35 H 4.587818 3.832115 4.098130 5.611679 4.994803 36 H 3.412832 2.987141 5.353033 4.197496 3.843660 37 H 4.583984 4.616396 4.323895 5.549641 5.573319 38 H 4.000696 2.892913 4.896588 5.052340 4.206132 39 H 3.348493 1.083080 6.577581 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408567 41 H 3.837792 2.163607 8.896311 3.398124 1.083080 42 H 3.383849 4.640806 7.060561 4.035308 5.154174 43 H 7.560131 8.308700 2.211073 8.903820 9.563791 44 H 5.548180 4.734381 8.026692 6.045193 5.287512 45 H 9.254160 9.528921 2.741255 10.620360 10.868869 46 H 7.274313 6.540518 2.666888 8.539917 7.911093 47 H 11.240559 11.147394 4.656994 12.607109 12.525802 48 H 9.695893 8.747346 4.628862 10.931746 10.082746 21 22 23 24 25 21 C 0.000000 22 C 6.862458 0.000000 23 C 4.793735 8.833703 0.000000 24 C 7.811165 2.540009 9.774901 0.000000 25 C 2.087925 7.700431 5.339148 7.992459 0.000000 26 C 8.931646 3.037011 11.082746 1.399785 9.188682 27 C 7.878854 3.763281 9.707795 1.399728 7.698428 28 C 9.957185 4.417220 12.178450 2.421144 10.001321 29 C 9.021453 4.947072 10.936439 2.420535 8.646703 30 C 9.999474 5.212817 12.114636 2.794989 9.757148 31 C 11.228800 6.624938 13.385377 4.230869 10.833790 32 H 4.830926 4.224762 4.834286 5.692924 5.969459 33 H 3.244503 3.825806 6.113910 4.578375 3.881778 34 H 2.647958 4.482001 5.158025 5.913703 4.134851 35 H 6.334706 4.872584 5.753852 4.900580 6.506174 36 H 6.022797 5.793871 4.352268 6.403382 6.492644 37 H 6.910375 4.664239 5.962960 5.391195 7.550679 38 H 3.711073 5.643494 5.102304 5.563308 3.195964 39 H 4.619204 7.250467 3.371472 7.377855 4.220330 40 H 4.692950 8.503449 2.160548 9.962305 5.997906 41 H 5.606979 9.411277 2.142773 9.805375 5.342048 42 H 1.080417 6.904620 4.870620 8.178515 3.147410 43 H 7.598865 1.079762 9.802705 2.944437 8.502062 44 H 3.131663 8.541774 5.902482 8.587365 1.080221 45 H 9.148676 2.750418 11.338871 2.161119 9.630479 46 H 7.193509 4.020113 8.789924 2.144556 6.896699 47 H 10.856406 5.083087 13.175905 3.404638 10.961669 48 H 9.290768 5.885384 11.076368 3.404059 8.677808 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807962 6.138670 8.075138 7.516937 8.387213 33 H 5.718857 4.781731 6.787709 6.016464 6.916964 34 H 6.978578 6.316749 8.182723 7.624242 8.468827 35 H 6.199252 4.730635 7.145899 5.910358 7.024100 36 H 7.666266 6.397409 8.729715 7.633897 8.718032 37 H 6.498535 5.637194 7.608786 6.883614 7.779309 38 H 6.920257 5.145045 7.755568 6.216079 7.451797 39 H 8.770526 6.954168 9.648416 8.025162 9.319323 40 H 11.140753 10.190215 12.368404 11.516040 12.542559 41 H 11.187064 9.438286 12.113417 10.512174 11.808696 42 H 9.231387 8.412807 10.340121 9.614032 10.515556 43 H 2.935188 4.300484 4.264964 5.302327 5.289534 44 H 9.786322 8.143445 10.491146 8.971879 10.120324 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229776 3.324485 0.000000 34 H 9.832294 2.600318 1.779572 0.000000 35 H 8.272752 3.058828 4.255712 4.717505 0.000000 36 H 10.003917 2.497819 4.736508 4.539453 1.776682 37 H 9.097596 2.479703 4.891960 4.857303 1.774825 38 H 8.616305 4.034447 2.553447 3.474544 3.463089 39 H 10.468856 4.281082 4.507416 4.623631 3.497858 40 H 13.900830 4.514713 6.141009 4.682628 6.493136 41 H 12.953339 5.773592 6.576037 6.170910 5.545580 42 H 11.793754 4.750638 3.640960 2.545054 6.731821 43 H 6.630678 5.161705 4.657599 5.256073 5.931004 44 H 11.101040 6.907156 4.770755 5.186336 7.115290 45 H 4.585070 6.837376 5.980104 7.034193 6.637991 46 H 4.601957 5.569602 4.236634 5.782542 3.917330 47 H 2.672986 8.953393 7.704724 9.042217 8.149815 48 H 2.675108 8.045869 6.467089 8.129066 6.150860 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805639 0.000000 39 H 3.106236 4.656208 2.418273 0.000000 40 H 5.015884 6.213979 6.027258 4.947688 0.000000 41 H 4.496430 6.265212 4.757431 2.498574 4.295687 42 H 6.249224 7.040915 4.525805 5.268873 4.283369 43 H 6.834174 5.632811 6.630843 8.308559 9.340933 44 H 7.179373 8.307606 3.721489 4.599619 6.795848 45 H 7.954366 6.669033 7.476429 9.284424 11.194577 46 H 5.593508 5.068681 4.187167 5.924885 9.419219 47 H 9.702700 8.500495 8.802316 10.710318 13.280689 48 H 7.897237 7.324881 6.270222 7.989298 11.843342 41 42 43 44 45 41 H 0.000000 42 H 6.057154 0.000000 43 H 10.454118 7.573203 0.000000 44 H 5.576985 4.162660 9.346130 0.000000 45 H 11.632323 9.326025 2.300780 10.309497 0.000000 46 H 8.412654 7.795637 4.762612 7.313117 4.292191 47 H 13.167658 11.193175 4.724824 11.460915 2.458077 48 H 10.446760 9.977213 6.318516 8.879846 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0774015930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0352181344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2803 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2059 124. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000033 -0.000001175 -0.000000799 2 9 0.000000029 -0.000001015 -0.000000319 3 9 -0.000000101 0.000000711 -0.000000404 4 8 0.000000057 0.000000655 0.000000230 5 7 0.000000173 -0.000000240 0.000001221 6 7 -0.000000219 -0.000000040 -0.000000445 7 7 -0.000000197 0.000000013 0.000001360 8 7 -0.000000371 -0.000000795 0.000001789 9 7 -0.000000067 0.000000899 0.000000522 10 6 -0.000000154 0.000000102 -0.000000055 11 6 0.000000148 -0.000000324 -0.000000838 12 6 0.000000075 -0.000000616 0.000000489 13 6 0.000000031 0.000000266 -0.000000199 14 6 -0.000000083 0.000000573 -0.000001258 15 6 0.000000074 -0.000000555 -0.000000919 16 6 0.000000117 -0.000000235 -0.000000419 17 6 -0.000000052 0.000000935 -0.000000069 18 6 0.000000129 -0.000000358 -0.000000449 19 6 -0.000000171 -0.000000161 -0.000000448 20 6 0.000000044 0.000001115 -0.000000108 21 6 -0.000000051 -0.000000521 0.000001473 22 6 0.000000077 -0.000001645 -0.000000791 23 6 0.000000140 0.000000620 -0.000000291 24 6 -0.000000048 -0.000000283 -0.000000341 25 6 0.000000496 0.000000499 0.000002457 26 6 -0.000000027 -0.000000655 -0.000000395 27 6 0.000000016 0.000000420 -0.000000032 28 6 0.000000036 -0.000000208 -0.000000350 29 6 0.000000065 0.000000644 0.000000244 30 6 -0.000000010 0.000000310 0.000000134 31 6 -0.000000006 0.000000652 0.000000338 32 1 -0.000000009 -0.000000584 -0.000001006 33 1 0.000000068 -0.000000603 0.000000621 34 1 0.000000010 -0.000001050 0.000000345 35 1 -0.000000016 0.000000883 -0.000001135 36 1 -0.000000016 0.000000710 -0.000001429 37 1 -0.000000004 0.000000296 -0.000001890 38 1 -0.000000033 0.000000782 0.000000733 39 1 -0.000000096 0.000001346 0.000000119 40 1 0.000000027 -0.000000571 -0.000000499 41 1 -0.000000030 0.000001673 -0.000000006 42 1 0.000000007 -0.000001256 0.000001289 43 1 0.000000100 -0.000001865 -0.000000671 44 1 -0.000000074 0.000000601 0.000002505 45 1 0.000000016 -0.000001187 -0.000000554 46 1 -0.000000011 0.000000665 0.000000031 47 1 -0.000000012 -0.000000643 -0.000000220 48 1 -0.000000042 0.000001218 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002505 RMS 0.000000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000075 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 22 DE= -1.18D-11 DEPred=-3.19D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 4.80D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 0 Eigenvalues --- 0.00124 0.00264 0.00298 0.00410 0.00559 Eigenvalues --- 0.00867 0.01013 0.01249 0.01401 0.01532 Eigenvalues --- 0.01726 0.01801 0.01890 0.02011 0.02103 Eigenvalues --- 0.02114 0.02152 0.02162 0.02191 0.02193 Eigenvalues --- 0.02207 0.02213 0.02218 0.02229 0.02245 Eigenvalues --- 0.02272 0.02279 0.02285 0.02300 0.02324 Eigenvalues --- 0.02483 0.02507 0.02780 0.02912 0.03868 Eigenvalues --- 0.04308 0.04906 0.04976 0.05441 0.05632 Eigenvalues --- 0.05645 0.05699 0.06122 0.06304 0.06739 Eigenvalues --- 0.07709 0.08075 0.08250 0.09324 0.12225 Eigenvalues --- 0.12984 0.15080 0.15672 0.15927 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16027 Eigenvalues --- 0.16036 0.16085 0.16195 0.16307 0.17125 Eigenvalues --- 0.17770 0.19636 0.19773 0.21842 0.22247 Eigenvalues --- 0.22649 0.22967 0.23512 0.23816 0.24043 Eigenvalues --- 0.24263 0.24664 0.24807 0.24974 0.25110 Eigenvalues --- 0.25148 0.25367 0.25883 0.26650 0.26978 Eigenvalues --- 0.27552 0.28373 0.29412 0.29703 0.31205 Eigenvalues --- 0.31425 0.32440 0.33089 0.34218 0.34513 Eigenvalues --- 0.34566 0.34631 0.34807 0.34978 0.35153 Eigenvalues --- 0.35449 0.35488 0.35493 0.35602 0.35631 Eigenvalues --- 0.35650 0.35765 0.35985 0.36063 0.36252 Eigenvalues --- 0.37214 0.40306 0.40645 0.42137 0.42574 Eigenvalues --- 0.42922 0.43270 0.45007 0.45766 0.46516 Eigenvalues --- 0.46727 0.46893 0.47580 0.47713 0.47824 Eigenvalues --- 0.47998 0.49164 0.49989 0.50440 0.51563 Eigenvalues --- 0.53153 0.53477 0.54723 0.56204 0.61188 Eigenvalues --- 0.63207 0.65167 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.73813641D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33572 0.66428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 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-0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 0.00000 -0.00000 0.00000 0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 -0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 -0.00000 0.00000 -0.00000 0.02638 D103 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01007 D104 -3.11710 -0.00000 -0.00000 0.00000 0.00000 -3.11709 D105 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00902 -0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 -0.00000 -0.00000 0.00000 0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.355211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719610 2.594785 2 9 0 -3.548513 -0.954848 1.778514 3 9 0 -6.994508 -0.945111 -1.383047 4 8 0 -0.814689 0.222647 -1.277999 5 7 0 -2.098005 2.014391 0.698623 6 7 0 1.549828 -1.063077 0.252814 7 7 0 -1.832748 2.723100 -0.422858 8 7 0 -3.638248 3.568391 0.633431 9 7 0 8.612197 1.019548 -1.665229 10 6 0 -1.509663 -0.228754 -0.144012 11 6 0 -0.881530 -1.592017 0.276928 12 6 0 -1.347361 0.811002 0.992424 13 6 0 -2.997366 -0.431821 -0.467397 14 6 0 -0.813199 -2.562856 -0.906248 15 6 0 0.483081 -1.423690 0.893572 16 6 0 -3.942578 -0.781208 0.494741 17 6 0 -3.470288 -0.266400 -1.769017 18 6 0 2.649753 -0.992323 1.080796 19 6 0 -5.287158 -0.959116 0.221150 20 6 0 -4.810794 -0.435678 -2.096729 21 6 0 -3.181738 2.524919 1.303443 22 6 0 2.404310 -1.311012 2.387680 23 6 0 -5.698459 -0.778927 -1.090311 24 6 0 3.943177 -0.575761 0.505412 25 6 0 -2.782950 3.642500 -0.414524 26 6 0 5.141597 -0.713956 1.215405 27 6 0 3.975193 -0.026290 -0.781560 28 6 0 6.343843 -0.303507 0.662323 29 6 0 5.172838 0.385548 -1.344672 30 6 0 6.363318 0.250312 -0.622631 31 6 0 7.607195 0.675717 -1.200175 32 1 0 -1.539497 -2.010853 1.044085 33 1 0 -0.290357 1.069820 1.080975 34 1 0 -1.705037 0.422718 1.945159 35 1 0 -0.146042 -2.170421 -1.674232 36 1 0 -1.805615 -2.709168 -1.339322 37 1 0 -0.434426 -3.531893 -0.572763 38 1 0 -0.993039 1.173838 -1.371670 39 1 0 -2.753543 -0.004752 -2.537703 40 1 0 -5.985369 -1.226459 1.003814 41 1 0 -5.166799 -0.304933 -3.111237 42 1 0 -3.589868 2.111565 2.214414 43 1 0 3.087508 -1.315950 3.223803 44 1 0 -2.853591 4.391701 -1.189498 45 1 0 5.144381 -1.157851 2.205033 46 1 0 3.046732 0.073267 -1.331506 47 1 0 7.268815 -0.414901 1.216620 48 1 0 5.191356 0.812977 -2.340828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740250 4.676584 0.000000 4 O 4.606231 4.266445 6.290059 0.000000 5 N 5.064210 3.476567 6.088328 2.960453 0.000000 6 N 2.560558 5.322833 8.700323 3.096355 4.793353 7 N 5.959162 4.617054 6.404803 2.831956 1.352904 8 N 7.145755 4.666793 5.975145 4.777034 2.188953 9 N 9.352721 12.792204 15.732411 9.468431 11.012990 10 C 3.850621 2.894862 5.668500 1.404520 2.467363 11 C 2.837051 3.126266 6.367299 2.390663 3.829336 12 C 3.656255 2.929375 6.373151 2.405145 1.448423 13 C 5.007398 2.370957 4.132677 2.418570 2.855242 14 C 3.925581 4.156390 6.407262 2.810200 5.017721 15 C 1.747183 4.154117 7.831115 3.018336 4.303535 16 C 5.225512 1.354072 3.587091 3.732830 3.355501 17 C 6.241861 3.614562 3.609674 2.744534 3.629658 18 C 2.536185 6.237525 9.954121 4.363763 5.632725 19 C 6.530943 2.334156 2.342795 4.862817 4.386390 20 C 7.387501 4.108576 2.353183 4.131896 4.601744 21 C 5.927722 3.531147 5.813394 4.191327 1.341985 22 C 1.717086 5.994501 10.133609 5.113831 5.846543 23 C 7.486016 3.589341 1.339050 4.988946 4.895526 24 C 3.984184 7.608543 11.105658 5.143472 6.575873 25 C 7.091266 5.150836 6.302493 4.039188 2.087818 26 C 4.712210 8.711666 12.413316 6.524694 7.753888 27 C 4.967133 8.001397 11.024534 4.821970 6.575641 28 C 6.085796 9.976414 13.509507 7.435474 8.754357 29 C 6.286279 9.360177 12.239952 5.990114 7.726146 30 C 6.763712 10.269485 13.432750 7.207917 8.743665 31 C 8.195601 11.661095 14.692523 8.434421 9.979398 32 H 2.780072 2.385514 6.064974 3.302415 4.078463 33 H 3.339723 3.898900 7.421387 2.560739 2.075090 34 H 3.322066 2.307350 6.397375 3.349850 2.059538 35 H 4.385163 4.997587 6.963308 2.516121 5.191652 36 H 4.794248 3.979476 5.480731 3.095357 5.152739 37 H 3.836575 4.676238 7.098075 3.839079 5.928337 38 H 5.209712 4.580983 6.364566 0.972290 2.492707 39 H 6.446253 4.490478 4.494807 2.323299 3.870462 40 H 6.937742 2.571419 2.606650 5.834595 5.070290 41 H 8.340389 5.191426 2.595571 4.751838 5.414037 42 H 5.801062 3.097517 5.820357 4.844231 2.129018 43 H 2.454606 6.801179 11.090880 6.153101 6.660124 44 H 8.040577 6.154478 6.757678 4.641764 3.128501 45 H 4.447791 8.705719 12.659866 7.039021 8.048885 46 H 4.889544 7.363865 10.092881 3.864680 5.861545 47 H 6.789966 10.845362 14.507990 8.483669 9.690568 48 H 7.106668 9.822397 12.349230 6.127861 7.988519 6 7 8 9 10 6 N 0.000000 7 N 5.121863 0.000000 8 N 6.965019 2.256124 0.000000 9 N 7.608763 10.655630 12.722179 0.000000 10 C 3.195943 2.982546 4.421946 10.311373 0.000000 11 C 2.488345 4.473785 5.861433 10.036090 1.558919 12 C 3.528866 2.427908 3.602808 10.310161 1.548846 13 C 4.646952 3.363309 4.198124 11.761090 1.535928 14 C 3.029300 5.405042 6.924139 10.111764 2.552273 15 C 1.295593 4.928683 6.478727 8.865630 2.544697 16 C 5.504952 4.192081 4.362437 12.865869 2.575323 17 C 5.470288 3.664805 4.528310 12.151168 2.546784 18 C 1.378549 6.013165 7.780694 6.865786 4.402719 19 C 6.837850 5.089834 4.836031 14.165649 3.864743 20 C 6.809661 4.652793 4.986101 13.508537 3.841013 21 C 6.030360 2.199810 1.321419 12.254634 3.531810 22 C 2.312848 6.490442 7.962315 7.771450 4.785387 23 C 7.377153 5.258651 5.110276 14.434678 4.329455 24 C 2.455485 6.716061 8.641087 5.390402 5.502330 25 C 6.431233 1.322215 1.354709 11.759827 4.084244 26 C 3.734873 7.945989 9.785850 4.831993 6.806078 27 C 2.833241 6.435836 8.537471 4.834920 5.525496 28 C 4.871060 8.786046 10.706753 3.509046 7.895146 29 C 4.216240 7.442588 9.574894 3.511966 6.817240 30 C 5.065677 8.563299 10.612194 2.595417 7.902052 31 C 6.467324 9.690640 11.755409 1.159537 9.222291 32 H 3.326908 4.964698 5.975061 10.935292 2.142042 33 H 2.936218 2.715477 4.201372 9.316632 2.161850 34 H 3.958000 3.303872 3.918315 10.946983 2.197095 35 H 2.795656 5.325172 7.103152 9.321091 2.823315 36 H 4.062452 5.509099 6.830669 11.069795 2.769261 37 H 3.273209 6.411140 7.882475 10.185799 3.500098 38 H 3.756182 2.001391 4.092852 9.610960 1.934246 39 H 5.236987 3.572339 4.858616 11.445106 2.706875 40 H 7.574291 5.905816 5.351331 15.008573 4.727035 41 H 7.550146 5.245214 5.600147 13.917828 4.710082 42 H 6.351590 3.227483 2.150392 12.850468 3.920015 43 H 3.354874 7.336278 8.706469 7.738176 5.801565 44 H 7.157162 2.100974 2.148627 11.960855 4.924205 45 H 4.091572 8.405232 10.096627 5.634336 7.117411 46 H 2.458062 5.626418 7.795244 5.655194 4.718273 47 H 5.835741 9.765930 11.626296 3.488176 8.885249 48 H 4.848431 7.527630 9.715988 3.493030 7.128454 11 12 13 14 15 11 C 0.000000 12 C 2.550183 0.000000 13 C 2.525240 2.529467 0.000000 14 C 1.532026 3.908095 3.082935 0.000000 15 C 1.506900 2.890353 3.866465 2.493470 0.000000 16 C 3.174093 3.085121 1.393272 3.863943 4.489801 17 C 3.555955 3.645980 1.394717 3.616379 4.904878 18 C 3.670940 4.385968 5.882263 4.290333 2.217115 19 C 4.451206 4.387503 2.448527 4.884600 5.827833 20 C 4.733970 4.805459 2.437880 4.682189 6.159803 21 C 4.826371 2.529660 3.451403 6.031432 5.402815 22 C 3.915480 4.530422 6.172726 4.771733 2.436427 23 C 5.072796 5.079144 2.793637 5.204041 6.524028 24 C 4.935868 5.490910 7.009866 5.344572 3.583562 25 C 5.611922 3.472434 4.080302 6.529024 6.168011 26 C 6.158717 6.669468 8.315897 6.586307 4.723248 27 C 5.211493 5.672536 6.991405 5.420186 4.117480 28 C 7.349477 7.778543 9.410150 7.667355 5.971333 29 C 6.572345 6.939454 8.257720 6.687147 5.502444 30 C 7.529357 7.897934 9.386790 7.713414 6.299075 31 C 8.909708 9.220079 10.687390 9.026504 7.716494 32 H 1.094018 2.828861 2.627414 2.153141 2.111454 33 H 2.842772 1.091827 3.461254 4.173578 2.617426 34 H 2.742320 1.089220 2.867190 4.223689 3.050069 35 H 2.163913 4.176494 3.550948 1.090368 2.747184 36 H 2.171226 4.247191 2.714191 1.092635 3.446215 37 H 2.164485 4.705741 4.023706 1.092572 2.726991 38 H 3.221842 2.417878 2.722715 3.769860 3.749321 39 H 3.734433 3.886463 2.127911 3.601455 4.925725 40 H 5.168284 5.065816 3.424043 5.673239 6.472395 41 H 5.612466 5.716070 3.422343 5.377177 7.015074 42 H 4.980508 2.865931 3.743258 6.268862 5.552618 43 H 4.951116 5.401023 7.171634 5.816151 3.496373 44 H 6.468718 4.455437 4.879392 7.253227 7.020779 45 H 6.341743 6.891265 8.599829 6.866358 4.849569 46 H 4.559767 5.025232 6.126412 4.693512 3.710008 47 H 8.288351 8.705837 10.403398 8.627818 6.867911 48 H 7.036802 7.339305 8.492022 7.036259 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621696 6.789941 0.000000 19 C 1.383618 2.782380 7.983399 0.000000 20 C 2.754797 1.390326 8.128117 2.423525 0.000000 21 C 3.487600 4.161098 6.813725 4.212203 4.793759 22 C 6.644313 7.271880 1.367388 7.998523 8.540132 23 C 2.365484 2.384968 8.628551 1.386206 1.385152 24 C 7.888439 7.760683 1.475648 9.242665 9.133607 25 C 4.662691 4.193636 7.296015 5.277311 4.855255 26 C 9.112964 9.125330 2.510955 10.478911 10.492748 27 C 8.055430 7.514513 2.481609 9.363052 8.893303 28 C 10.298871 10.110883 3.780990 11.657815 11.491552 29 C 9.372063 8.678060 3.761301 10.661681 10.045541 30 C 10.417488 9.913678 4.270407 11.743436 11.291782 31 C 11.764039 11.132016 5.706261 13.075059 12.499818 32 H 2.754742 3.832051 4.311446 3.978484 4.800757 33 H 4.136265 4.474360 3.591195 5.461126 5.727013 34 H 2.925703 4.169664 4.659792 4.208713 5.169084 35 H 4.587815 3.832087 4.098117 5.611668 4.994772 36 H 3.412833 2.987120 5.353022 4.197487 3.843633 37 H 4.583990 4.616375 4.323869 5.549639 5.573294 38 H 4.000684 2.892911 4.896609 5.052329 4.206127 39 H 3.348493 1.083080 6.577571 3.865397 2.147659 40 H 2.151836 3.864704 8.638639 1.082374 3.408567 41 H 3.837791 2.163606 8.896300 3.398125 1.083080 42 H 3.383757 4.640769 7.060601 4.035217 5.154130 43 H 7.560148 8.308700 2.211072 8.903836 9.563792 44 H 5.548111 4.734350 8.026752 6.045115 5.287467 45 H 9.254177 9.528919 2.741255 10.620372 10.868864 46 H 7.274322 6.540515 2.666885 8.539923 7.911088 47 H 11.240580 11.147395 4.656995 12.607125 12.525800 48 H 9.695908 8.747348 4.628862 10.931757 10.082744 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793677 8.833708 0.000000 24 C 7.811241 2.540008 9.774904 0.000000 25 C 2.087924 7.700474 5.339091 7.992546 0.000000 26 C 8.931739 3.037012 11.082750 1.399785 9.188788 27 C 7.878932 3.763278 9.707798 1.399728 7.698522 28 C 9.957295 4.417221 12.178456 2.421144 10.001446 29 C 9.021549 4.947071 10.936443 2.420535 8.646819 30 C 9.999585 5.212816 12.114641 2.794988 9.757278 31 C 11.228923 6.624938 13.385383 4.230868 10.833936 32 H 4.830885 4.224765 4.834279 5.692924 5.969432 33 H 3.244517 3.825842 6.113911 4.578430 3.881780 34 H 2.647960 4.482006 5.158047 5.913726 4.134851 35 H 6.334684 4.872577 5.753830 4.900561 6.506167 36 H 6.022756 5.793864 4.352249 6.403366 6.492621 37 H 6.910344 4.664221 5.962946 5.391159 7.550664 38 H 3.711071 5.643507 5.102296 5.563341 3.195966 39 H 4.619198 7.250459 3.371472 7.377849 4.220332 40 H 4.692863 8.503467 2.160547 9.962321 5.997827 41 H 5.606954 9.411269 2.142773 9.805365 5.342024 42 H 1.080417 6.904653 4.870555 8.178581 3.147410 43 H 7.598915 1.079762 9.802713 2.944436 8.502113 44 H 3.131662 8.541819 5.902415 8.587459 1.080221 45 H 9.148766 2.750420 11.338874 2.161119 9.630578 46 H 7.193566 4.020109 8.789925 2.144555 6.896773 47 H 10.856525 5.083091 13.175912 3.404638 10.961803 48 H 9.290864 5.885383 11.076372 3.404059 8.677927 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385556 2.787857 0.000000 29 C 2.786374 1.386022 2.423650 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720939 3.722833 2.454350 2.455844 1.435881 32 H 6.807959 6.138671 8.075136 7.516937 8.387211 33 H 5.718921 4.781779 6.787777 6.016518 6.917027 34 H 6.978608 6.316773 8.182759 7.624273 8.468863 35 H 6.199227 4.730617 7.145870 5.910336 7.024072 36 H 7.666242 6.397397 8.729689 7.633879 8.718007 37 H 6.498488 5.637162 7.608735 6.883575 7.779261 38 H 6.920295 5.145082 7.755612 6.216122 7.451843 39 H 8.770520 6.954164 9.648412 8.025158 9.319320 40 H 11.140772 10.190229 12.368424 11.516055 12.542578 41 H 11.187054 9.438277 12.113408 10.512165 11.808686 42 H 9.231472 8.412873 10.340221 9.614116 10.515655 43 H 2.935190 4.300481 4.264966 5.302326 5.289534 44 H 9.786436 8.143547 10.491283 8.972006 10.120468 45 H 1.084626 3.401054 2.132737 3.870827 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148194 3.404949 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793689 0.000000 33 H 8.229841 3.324494 0.000000 34 H 9.832334 2.600309 1.779571 0.000000 35 H 8.272721 3.058828 4.255720 4.717503 0.000000 36 H 10.003889 2.497817 4.736517 4.539454 1.776682 37 H 9.097543 2.479706 4.891970 4.857297 1.774825 38 H 8.616354 4.034445 2.553439 3.474547 3.463094 39 H 10.468854 4.281070 4.507418 4.623651 3.497823 40 H 13.900850 4.514717 6.141010 4.682644 6.493130 41 H 12.953330 5.773577 6.576038 6.170933 5.545542 42 H 11.793866 4.750581 3.640973 2.545052 6.731783 43 H 6.630677 5.161709 4.657637 5.256081 5.930996 44 H 11.101202 6.907130 4.770756 5.186336 7.115282 45 H 4.585070 6.837371 5.980168 7.034221 6.637965 46 H 4.601957 5.569604 4.236667 5.782557 3.917321 47 H 2.672984 8.953391 7.704796 9.042257 8.149784 48 H 2.675108 8.045871 6.467139 8.129097 6.150840 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967249 4.805643 0.000000 39 H 3.106212 4.656181 2.418281 0.000000 40 H 5.015880 6.213983 6.027247 4.947688 0.000000 41 H 4.496397 6.265180 4.757429 2.498571 4.295686 42 H 6.249165 7.040866 4.525798 5.268857 4.283267 43 H 6.834166 5.632791 6.630858 8.308554 9.340956 44 H 7.179348 8.307591 3.721489 4.599616 6.795761 45 H 7.954338 6.668982 7.476464 9.284417 11.194596 46 H 5.593504 5.068662 4.187198 5.924879 9.419228 47 H 9.702670 8.500439 8.802362 10.710314 13.280712 48 H 7.897223 7.324846 6.270266 7.989296 11.843357 41 42 43 44 45 41 H 0.000000 42 H 6.057122 0.000000 43 H 10.454113 7.573248 0.000000 44 H 5.576951 4.162660 9.346185 0.000000 45 H 11.632311 9.326108 2.300786 10.309604 0.000000 46 H 8.412644 7.795683 4.762607 7.313198 4.292190 47 H 13.167648 11.193285 4.724829 11.461062 2.458080 48 H 10.446752 9.977297 6.318514 8.879978 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483005 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832830 0.0629472 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0780924793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359088372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 0.000002 -0.000000 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 4.46D-15 for 3447 3030. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2608 2154. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 -0.000001911 -0.000001488 2 9 -0.000000104 -0.000001083 -0.000000162 3 9 -0.000000907 0.000000686 -0.000000565 4 8 0.000000643 0.000000557 0.000000033 5 7 -0.000000519 0.000000141 0.000001547 6 7 -0.000000682 0.000000362 0.000000616 7 7 0.000000415 0.000001111 0.000001849 8 7 0.000002233 0.000000339 0.000002649 9 7 -0.000000815 0.000000716 0.000000894 10 6 -0.000000457 -0.000000040 0.000000547 11 6 0.000000086 0.000000947 -0.000000876 12 6 0.000000491 -0.000000993 0.000000160 13 6 -0.000000621 -0.000000115 -0.000000378 14 6 -0.000000075 0.000000381 -0.000001371 15 6 0.000000643 -0.000000754 -0.000001141 16 6 0.000000520 -0.000000435 -0.000000361 17 6 -0.000000039 0.000000983 -0.000000238 18 6 0.000000424 -0.000001497 -0.000000803 19 6 -0.000000966 -0.000000042 -0.000001137 20 6 -0.000000556 0.000000989 -0.000000124 21 6 -0.000000358 -0.000001940 0.000001179 22 6 0.000000153 -0.000000672 -0.000000523 23 6 0.000001650 0.000000705 0.000000161 24 6 0.000000121 -0.000000518 -0.000000363 25 6 -0.000001340 -0.000000720 0.000000938 26 6 0.000000287 -0.000000449 -0.000000775 27 6 -0.000000053 0.000000753 -0.000000327 28 6 -0.000000815 -0.000000460 -0.000000346 29 6 0.000000090 0.000000432 0.000000814 30 6 -0.000000029 0.000000331 0.000000146 31 6 0.000000988 0.000000957 -0.000000239 32 1 -0.000000023 -0.000000843 -0.000000700 33 1 0.000000097 -0.000000491 0.000000674 34 1 -0.000000106 -0.000000980 0.000000218 35 1 0.000000036 0.000000841 -0.000001108 36 1 -0.000000065 0.000000709 -0.000001380 37 1 0.000000004 0.000000264 -0.000001999 38 1 -0.000000058 0.000000862 0.000000727 39 1 0.000000007 0.000001426 0.000000295 40 1 0.000000246 -0.000000572 -0.000000326 41 1 -0.000000022 0.000001667 0.000000019 42 1 -0.000000376 -0.000000997 0.000001458 43 1 0.000000105 -0.000001539 -0.000000601 44 1 -0.000000110 0.000000775 0.000002600 45 1 0.000000095 -0.000001254 -0.000000342 46 1 0.000000052 0.000000688 -0.000000066 47 1 0.000000134 -0.000000725 -0.000000051 48 1 -0.000000128 0.000001406 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002649 RMS 0.000000846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001050 RMS 0.000000253 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 23 DE= 3.91D-11 DEPred=-9.36D-12 R=-4.18D+00 Trust test=-4.18D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 0 Eigenvalues --- 0.00189 0.00301 0.00365 0.00452 0.00556 Eigenvalues --- 0.00775 0.01026 0.01139 0.01413 0.01520 Eigenvalues --- 0.01723 0.01809 0.01926 0.02021 0.02106 Eigenvalues --- 0.02128 0.02152 0.02161 0.02189 0.02197 Eigenvalues --- 0.02208 0.02215 0.02218 0.02229 0.02251 Eigenvalues --- 0.02275 0.02280 0.02287 0.02314 0.02464 Eigenvalues --- 0.02506 0.02597 0.02867 0.03363 0.03871 Eigenvalues --- 0.04906 0.04947 0.05183 0.05503 0.05616 Eigenvalues --- 0.05638 0.05712 0.05968 0.06339 0.06794 Eigenvalues --- 0.07755 0.08092 0.08262 0.09313 0.12305 Eigenvalues --- 0.12783 0.14952 0.15687 0.15930 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16026 Eigenvalues --- 0.16039 0.16075 0.16169 0.16323 0.17179 Eigenvalues --- 0.17758 0.19505 0.20386 0.21874 0.22322 Eigenvalues --- 0.22714 0.23068 0.23464 0.23973 0.24026 Eigenvalues --- 0.24589 0.24682 0.24736 0.24976 0.25063 Eigenvalues --- 0.25285 0.25403 0.25904 0.26945 0.27048 Eigenvalues --- 0.27596 0.28198 0.29523 0.29593 0.31445 Eigenvalues --- 0.31582 0.32468 0.33047 0.34200 0.34512 Eigenvalues --- 0.34553 0.34631 0.34816 0.34999 0.35112 Eigenvalues --- 0.35458 0.35489 0.35501 0.35600 0.35637 Eigenvalues --- 0.35660 0.35746 0.36006 0.36093 0.36319 Eigenvalues --- 0.37113 0.40155 0.40698 0.42104 0.42719 Eigenvalues --- 0.42828 0.43228 0.44933 0.45591 0.46183 Eigenvalues --- 0.46739 0.46753 0.47525 0.47680 0.47799 Eigenvalues --- 0.48099 0.48730 0.50016 0.50444 0.51800 Eigenvalues --- 0.53160 0.53522 0.54845 0.56271 0.61281 Eigenvalues --- 0.63299 0.65550 1.28983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.90237646D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56071 0.43929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26942 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87596 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90865 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89872 -0.00000 -0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 -0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 -0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 0.00000 -0.00000 2.00299 A46 2.07106 0.00000 -0.00000 0.00000 0.00000 2.07106 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92930 A55 2.14066 0.00000 0.00000 0.00000 0.00001 2.14067 A56 2.21321 -0.00000 -0.00000 -0.00000 -0.00001 2.21321 A57 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 0.00000 -0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 0.00000 -0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 0.00000 2.10063 A71 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 -0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10112 -0.00000 -0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10043 -0.00000 -0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A82 2.09283 0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 -0.00000 0.00000 0.00000 2.09552 A84 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13832 0.00000 0.00001 0.00000 0.00001 -3.13831 D3 -0.00598 -0.00000 -0.00000 -0.00000 -0.00001 -0.00598 D4 3.12241 -0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82731 0.00000 0.00001 0.00000 0.00001 -2.82730 D6 -0.74198 -0.00000 0.00000 0.00000 0.00001 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.335761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719653 2.594776 2 9 0 -3.548515 -0.954881 1.778512 3 9 0 -6.994521 -0.945083 -1.383035 4 8 0 -0.814688 0.222618 -1.278002 5 7 0 -2.097979 2.014384 0.698611 6 7 0 1.549819 -1.063086 0.252814 7 7 0 -1.832706 2.723083 -0.422874 8 7 0 -3.638171 3.568431 0.633425 9 7 0 8.612172 1.019620 -1.665212 10 6 0 -1.509666 -0.228775 -0.144014 11 6 0 -0.881538 -1.592038 0.276929 12 6 0 -1.347356 0.810983 0.992419 13 6 0 -2.997372 -0.431835 -0.467397 14 6 0 -0.813215 -2.562880 -0.906246 15 6 0 0.483077 -1.423716 0.893568 16 6 0 -3.942582 -0.781224 0.494743 17 6 0 -3.470297 -0.266397 -1.769013 18 6 0 2.649747 -0.992338 1.080793 19 6 0 -5.287165 -0.959118 0.221155 20 6 0 -4.810806 -0.435662 -2.096722 21 6 0 -3.181693 2.524944 1.303434 22 6 0 2.404308 -1.311039 2.387674 23 6 0 -5.698469 -0.778913 -1.090303 24 6 0 3.943167 -0.575761 0.505409 25 6 0 -2.782885 3.642508 -0.414539 26 6 0 5.141585 -0.713930 1.215410 27 6 0 3.975181 -0.026298 -0.781567 28 6 0 6.343827 -0.303465 0.662333 29 6 0 5.172822 0.385555 -1.344673 30 6 0 6.363301 0.250345 -0.622625 31 6 0 7.607173 0.675770 -1.200164 32 1 0 -1.539502 -2.010872 1.044090 33 1 0 -0.290349 1.069785 1.080979 34 1 0 -1.705049 0.422707 1.945151 35 1 0 -0.146049 -2.170456 -1.674228 36 1 0 -1.805632 -2.709179 -1.339323 37 1 0 -0.434457 -3.531923 -0.572759 38 1 0 -0.993027 1.173812 -1.371672 39 1 0 -2.753552 -0.004745 -2.537697 40 1 0 -5.985373 -1.226464 1.003820 41 1 0 -5.166816 -0.304904 -3.111227 42 1 0 -3.589834 2.111611 2.214411 43 1 0 3.087507 -1.315977 3.223797 44 1 0 -2.853509 4.391710 -1.189515 45 1 0 5.144371 -1.157816 2.205043 46 1 0 3.046723 0.073237 -1.331521 47 1 0 7.268797 -0.414837 1.216638 48 1 0 5.191339 0.812977 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740260 4.676584 0.000000 4 O 4.606232 4.266450 6.290064 0.000000 5 N 5.064224 3.476604 6.088335 2.960449 0.000000 6 N 2.560556 5.322826 8.700326 3.096340 4.793327 7 N 5.959168 4.617090 6.404818 2.831949 1.352905 8 N 7.145769 4.666863 5.975199 4.777037 2.188951 9 N 9.352721 12.792193 15.732404 9.468412 11.012926 10 C 3.850626 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126259 6.367307 2.390660 3.829337 12 C 3.656268 2.929389 6.373148 2.405145 1.448423 13 C 5.007405 2.370958 4.132677 2.418574 2.855253 14 C 3.925574 4.156376 6.407273 2.810196 5.017722 15 C 1.747182 4.154115 7.831123 3.018332 4.303532 16 C 5.225517 1.354071 3.587092 3.732834 3.355525 17 C 6.241870 3.614563 3.609674 2.744538 3.629654 18 C 2.536185 6.237521 9.954124 4.363753 5.632703 19 C 6.530949 2.334156 2.342795 4.862821 4.386410 20 C 7.387510 4.108577 2.353183 4.131900 4.601744 21 C 5.927741 3.531209 5.813421 4.191329 1.341984 22 C 1.717087 5.994501 10.133616 5.113826 5.846534 23 C 7.486023 3.589341 1.339051 4.988949 4.895533 24 C 3.984185 7.608537 11.105658 5.143457 6.575836 25 C 7.091276 5.150888 6.302527 4.039186 2.087819 26 C 4.712209 8.711658 12.413317 6.524677 7.753842 27 C 4.967135 8.001392 11.024532 4.821955 6.575605 28 C 6.085794 9.976404 13.509505 7.435455 8.754303 29 C 6.286281 9.360171 12.239948 5.990098 7.726101 30 C 6.763713 10.269476 13.432747 7.207899 8.743612 31 C 8.195602 11.661086 14.692518 8.434403 9.979339 32 H 2.780066 2.385504 6.064988 3.302415 4.078473 33 H 3.339722 3.898907 7.421387 2.560746 2.075090 34 H 3.322096 2.307355 6.397358 3.349850 2.059537 35 H 4.385151 4.997581 6.963326 2.516122 5.191654 36 H 4.794244 3.979460 5.480741 3.095345 5.152736 37 H 3.836567 4.676214 7.098079 3.839077 5.928339 38 H 5.209712 4.580995 6.364572 0.972291 2.492700 39 H 6.446259 4.490478 4.494809 2.323299 3.870445 40 H 6.937746 2.571416 2.606651 5.834598 5.070314 41 H 8.340400 5.191428 2.595571 4.751843 5.414030 42 H 5.801096 3.097594 5.820385 4.844242 2.129022 43 H 2.454608 6.801179 11.090887 6.153096 6.660115 44 H 8.040584 6.154531 6.757721 4.641762 3.128502 45 H 4.447788 8.705710 12.659869 7.039005 8.048840 46 H 4.889549 7.363864 10.092879 3.864669 5.861521 47 H 6.789963 10.845349 14.507988 8.483649 9.690509 48 H 7.106670 9.822391 12.349224 6.127845 7.988475 6 7 8 9 10 6 N 0.000000 7 N 5.121826 0.000000 8 N 6.964988 2.256122 0.000000 9 N 7.608765 10.655546 12.722070 0.000000 10 C 3.195934 2.982547 4.421959 10.311359 0.000000 11 C 2.488347 4.473781 5.861447 10.036094 1.558917 12 C 3.528849 2.427909 3.602808 10.310127 1.548845 13 C 4.646948 3.363322 4.198161 11.761080 1.535929 14 C 3.029313 5.405037 6.924157 10.111788 2.552272 15 C 1.295592 4.928673 6.478726 8.865632 2.544698 16 C 5.504948 4.192108 4.362499 12.865858 2.575324 17 C 5.470290 3.664804 4.528333 12.151159 2.546785 18 C 1.378548 6.013132 7.780660 6.865787 4.402715 19 C 6.837848 5.089860 4.836099 14.165640 3.864744 20 C 6.809665 4.652797 4.986135 13.508530 3.841015 21 C 6.030338 2.199811 1.321419 12.254555 3.531820 22 C 2.312847 6.490425 7.962297 7.771450 4.785388 23 C 7.377153 5.258665 5.110329 14.434669 4.329455 24 C 2.455485 6.716010 8.641030 5.390403 5.502321 25 C 6.431197 1.322215 1.354707 11.759721 4.084251 26 C 3.734874 7.945928 9.785778 4.831993 6.806067 27 C 2.833240 6.435784 8.537413 4.834921 5.525488 28 C 4.871061 8.785975 10.706666 3.509047 7.895133 29 C 4.216240 7.442525 9.574820 3.511966 6.817231 30 C 5.065679 8.563228 10.612107 2.595417 7.902040 31 C 6.467326 9.690562 11.755310 1.159536 9.222278 32 H 3.326909 4.964704 5.975088 10.935295 2.142044 33 H 2.936190 2.715481 4.201363 9.316596 2.161851 34 H 3.957998 3.303872 3.918312 10.946966 2.197092 35 H 2.795662 5.325168 7.103168 9.321110 2.823319 36 H 4.062459 5.509091 6.830690 11.069814 2.769253 37 H 3.273237 6.411136 7.882492 10.185848 3.500097 38 H 3.756159 2.001380 4.092849 9.610919 1.934247 39 H 5.236987 3.572322 4.858617 11.445096 2.706873 40 H 7.574287 5.905846 5.351408 15.008562 4.727035 41 H 7.550152 5.245211 5.600170 13.917823 4.710084 42 H 6.351582 3.227486 2.150389 12.850403 3.920035 43 H 3.354874 7.336260 8.706447 7.738174 5.801565 44 H 7.157123 2.100974 2.148626 11.960733 4.924213 45 H 4.091574 8.405173 10.096556 5.634336 7.117401 46 H 2.458061 5.626379 7.795203 5.655193 4.718269 47 H 5.835743 9.765854 11.626200 3.488178 8.885236 48 H 4.848430 7.527567 9.715913 3.493031 7.128445 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525242 2.529468 0.000000 14 C 1.532027 3.908093 3.082935 0.000000 15 C 1.506901 2.890353 3.866469 2.493471 0.000000 16 C 3.174091 3.085126 1.393273 3.863937 4.489802 17 C 3.555964 3.645975 1.394716 3.616392 4.904885 18 C 3.670941 4.385956 5.882262 4.290342 2.217115 19 C 4.451208 4.387505 2.448527 4.884600 5.827837 20 C 4.733980 4.805455 2.437880 4.682203 6.159812 21 C 4.826383 2.529661 3.451428 6.031446 5.402819 22 C 3.915481 4.530420 6.172729 4.771738 2.436428 23 C 5.072802 5.079141 2.793635 5.204048 6.524034 24 C 4.935869 5.490890 7.009861 5.344585 3.583563 25 C 5.611927 3.472435 4.080327 6.529029 6.168005 26 C 6.158720 6.669441 8.315891 6.586326 4.723248 27 C 5.211494 5.672519 6.991399 5.420197 4.117481 28 C 7.349480 7.778512 9.410142 7.667376 5.971333 29 C 6.572347 6.939432 8.257713 6.687162 5.502445 30 C 7.529361 7.897906 9.386782 7.713434 6.299077 31 C 8.909712 9.220049 10.687381 9.026527 7.716496 32 H 1.094018 2.828861 2.627420 2.153141 2.111453 33 H 2.842763 1.091827 3.461258 4.173573 2.617415 34 H 2.742323 1.089221 2.867181 4.223691 3.050082 35 H 2.163913 4.176496 3.550956 1.090368 2.747179 36 H 2.171226 4.247185 2.714184 1.092635 3.446216 37 H 2.164487 4.705741 4.023702 1.092572 2.726998 38 H 3.221838 2.417875 2.722722 3.769857 3.749313 39 H 3.734441 3.886453 2.127909 3.601471 4.925731 40 H 5.168283 5.065819 3.424042 5.673234 6.472396 41 H 5.612479 5.716064 3.422344 5.377196 7.015085 42 H 4.980534 2.865939 3.743290 6.268890 5.552636 43 H 4.951117 5.401021 7.171637 5.816155 3.496374 44 H 6.468722 4.455439 4.879420 7.253232 7.020771 45 H 6.341747 6.891237 8.599824 6.866379 4.849571 46 H 4.559768 5.025226 6.126409 4.693516 3.710010 47 H 8.288354 8.705803 10.403389 8.627842 6.867912 48 H 7.036803 7.339284 8.492014 7.036272 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621694 6.789943 0.000000 19 C 1.383618 2.782380 7.983399 0.000000 20 C 2.754798 1.390326 8.128120 2.423525 0.000000 21 C 3.487648 4.161107 6.813702 4.212248 4.793773 22 C 6.644314 7.271886 1.367388 7.998526 8.540139 23 C 2.365484 2.384967 8.628552 1.386206 1.385151 24 C 7.888433 7.760680 1.475649 9.242662 9.133606 25 C 4.662735 4.193647 7.295979 5.277357 4.855273 26 C 9.112957 9.125327 2.510954 10.478907 10.492747 27 C 8.055424 7.514509 2.481611 9.363048 8.893300 28 C 10.298862 10.110878 3.780989 11.657808 11.491549 29 C 9.372056 8.678054 3.761301 10.661675 10.045537 30 C 10.417480 9.913672 4.270408 11.743430 11.291778 31 C 11.764030 11.132009 5.706262 13.075051 12.499813 32 H 2.754744 3.832064 4.311446 3.978491 4.800772 33 H 4.136269 4.474362 3.591172 5.461128 5.727014 34 H 2.925695 4.169650 4.659797 4.208701 5.169068 35 H 4.587817 3.832108 4.098118 5.611674 4.994794 36 H 3.412824 2.987127 5.353028 4.197484 3.843644 37 H 4.583977 4.616384 4.323891 5.549630 5.573304 38 H 4.000694 2.892914 4.896589 5.052338 4.206132 39 H 3.348493 1.083079 6.577571 3.865396 2.147661 40 H 2.151835 3.864704 8.638636 1.082374 3.408568 41 H 3.837792 2.163607 8.896305 3.398125 1.083080 42 H 3.383812 4.640784 7.060592 4.035267 5.154147 43 H 7.560149 8.308705 2.211073 8.903839 9.563798 44 H 5.548158 4.734365 8.026712 6.045166 5.287491 45 H 9.254171 9.528918 2.741254 10.620369 10.868866 46 H 7.274320 6.540512 2.666889 8.539921 7.911086 47 H 11.240570 11.147390 4.656993 12.607118 12.525798 48 H 9.695900 8.747340 4.628863 10.931749 10.082737 21 22 23 24 25 21 C 0.000000 22 C 6.862489 0.000000 23 C 4.793705 8.833713 0.000000 24 C 7.811200 2.540009 9.774902 0.000000 25 C 2.087925 7.700455 5.339124 7.992489 0.000000 26 C 8.931686 3.037009 11.082748 1.399785 9.188717 27 C 7.878891 3.763282 9.707793 1.399729 7.698461 28 C 9.957231 4.417218 12.178451 2.421144 10.001361 29 C 9.021496 4.947072 10.936437 2.420534 8.646743 30 C 9.999522 5.212816 12.114635 2.794989 9.757192 31 C 11.228851 6.624938 13.385375 4.230869 10.833838 32 H 4.830909 4.224763 4.834290 5.692924 5.969448 33 H 3.244510 3.825827 6.113911 4.578402 3.881780 34 H 2.647958 4.482021 5.158030 5.913724 4.134851 35 H 6.334697 4.872573 5.753844 4.900567 6.506171 36 H 6.022770 5.793868 4.352254 6.403374 6.492625 37 H 6.910358 4.664234 5.962946 5.391191 7.550669 38 H 3.711067 5.643496 5.102302 5.563312 3.195960 39 H 4.619191 7.250462 3.371472 7.377845 4.220322 40 H 4.692915 8.503468 2.160548 9.962316 5.997880 41 H 5.606959 9.411277 2.142772 9.805366 5.342033 42 H 1.080417 6.904657 4.870585 8.178555 3.147410 43 H 7.598904 1.079762 9.802718 2.944436 8.502092 44 H 3.131663 8.541796 5.902455 8.587395 1.080221 45 H 9.148714 2.750414 11.338873 2.161119 9.630510 46 H 7.193540 4.020115 8.789921 2.144556 6.896729 47 H 10.856454 5.083085 13.175907 3.404638 10.961711 48 H 9.290811 5.885385 11.076364 3.404059 8.677851 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455844 1.435881 32 H 6.807961 6.138671 8.075138 7.516938 8.387213 33 H 5.718883 4.781759 6.787737 6.016494 6.916995 34 H 6.978600 6.316772 8.182747 7.624266 8.468852 35 H 6.199238 4.730623 7.145884 5.910346 7.024086 36 H 7.666258 6.397401 8.729706 7.633887 8.718022 37 H 6.498529 5.637190 7.608780 6.883609 7.779303 38 H 6.920262 5.145053 7.755575 6.216090 7.451807 39 H 8.770515 6.954157 9.648405 8.025151 9.319312 40 H 11.140766 10.190223 12.368416 11.516048 12.542570 41 H 11.187056 9.438275 12.113408 10.512162 11.808685 42 H 9.231434 8.412847 10.340172 9.614078 10.515607 43 H 2.935185 4.300485 4.264961 5.302327 5.289533 44 H 9.786356 8.143478 10.491187 8.971920 10.120369 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390419 1.083693 3.871466 2.148957 3.396115 47 H 2.148136 3.871911 1.084080 3.405005 2.155292 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229807 3.324484 0.000000 34 H 9.832320 2.600312 1.779572 0.000000 35 H 8.272738 3.058828 4.255719 4.717507 0.000000 36 H 10.003907 2.497822 4.736509 4.539449 1.776682 37 H 9.097590 2.479701 4.891966 4.857300 1.774825 38 H 8.616316 4.034446 2.553444 3.474543 3.463096 39 H 10.468845 4.281082 4.507416 4.623635 3.497849 40 H 13.900840 4.514719 6.141011 4.682632 6.493132 41 H 12.953327 5.773595 6.576039 6.170916 5.545570 42 H 11.793809 4.750619 3.640971 2.545057 6.731809 43 H 6.630676 5.161707 4.657622 5.256096 5.930992 44 H 11.101090 6.907146 4.770757 5.186336 7.115287 45 H 4.585070 6.837374 5.980126 7.034213 6.637976 46 H 4.601957 5.569604 4.236663 5.782563 3.917320 47 H 2.672987 8.953392 7.704752 9.042241 8.149801 48 H 2.675109 8.045871 6.467120 8.129091 6.150849 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805642 0.000000 39 H 3.106221 4.656196 2.418276 0.000000 40 H 5.015875 6.213969 6.027256 4.947687 0.000000 41 H 4.496414 6.265196 4.757433 2.498575 4.295687 42 H 6.249193 7.040894 4.525800 5.268857 4.283326 43 H 6.834171 5.632805 6.630848 8.308556 9.340957 44 H 7.179353 8.307596 3.721485 4.599609 6.795820 45 H 7.954358 6.669025 7.476432 9.284414 11.194591 46 H 5.593500 5.068680 4.187177 5.924873 9.419225 47 H 9.702691 8.500488 8.802323 10.710307 13.280703 48 H 7.897227 7.324877 6.270235 7.989287 11.843349 41 42 43 44 45 41 H 0.000000 42 H 6.057131 0.000000 43 H 10.454121 7.573250 0.000000 44 H 5.576966 4.162659 9.346159 0.000000 45 H 11.632316 9.326070 2.300774 10.309528 0.000000 46 H 8.412643 7.795671 4.762614 7.313147 4.292191 47 H 13.167649 11.193228 4.724820 11.460958 2.458078 48 H 10.446747 9.977258 6.318516 8.879890 4.954918 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832809 0.0629475 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0773913640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0352078371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3364 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3446 3029. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000471 -0.000001519 -0.000000461 2 9 0.000000110 -0.000000936 -0.000000320 3 9 0.000000007 0.000000718 -0.000000474 4 8 -0.000000357 0.000000766 0.000000295 5 7 -0.000000276 -0.000000337 0.000001103 6 7 0.000000029 -0.000000584 -0.000000932 7 7 0.000000022 0.000000403 0.000002077 8 7 -0.000000702 -0.000000634 0.000002079 9 7 0.000000081 0.000000814 0.000000384 10 6 0.000000085 0.000000151 -0.000000507 11 6 0.000000074 -0.000000485 -0.000000961 12 6 -0.000000130 -0.000000769 0.000000602 13 6 0.000000056 0.000000271 0.000000636 14 6 -0.000000048 0.000000754 -0.000000976 15 6 -0.000000415 -0.000000156 -0.000000943 16 6 0.000000344 -0.000000086 -0.000000945 17 6 0.000000110 0.000000945 0.000000053 18 6 0.000000619 -0.000000395 0.000000110 19 6 -0.000000214 -0.000000184 -0.000000457 20 6 0.000000261 0.000001160 -0.000000355 21 6 0.000000262 -0.000000342 0.000001565 22 6 -0.000000377 -0.000001217 -0.000001120 23 6 -0.000000302 0.000000402 0.000000190 24 6 -0.000000129 -0.000000298 -0.000000369 25 6 0.000000436 0.000000167 0.000001685 26 6 -0.000000514 -0.000000673 -0.000000463 27 6 0.000000107 0.000000155 0.000000523 28 6 0.000000373 -0.000000345 -0.000000534 29 6 -0.000000098 0.000000952 -0.000000084 30 6 -0.000000237 0.000000109 0.000000421 31 6 0.000000196 0.000000857 0.000000381 32 1 -0.000000005 -0.000000589 -0.000001042 33 1 0.000000013 -0.000000613 0.000000598 34 1 0.000000106 -0.000001030 0.000000368 35 1 -0.000000042 0.000000876 -0.000001170 36 1 -0.000000027 0.000000658 -0.000001427 37 1 0.000000090 0.000000230 -0.000001919 38 1 0.000000066 0.000000635 0.000000637 39 1 -0.000000098 0.000001398 -0.000000068 40 1 0.000000073 -0.000000543 -0.000000591 41 1 -0.000000029 0.000001664 -0.000000073 42 1 0.000000210 -0.000001393 0.000001118 43 1 -0.000000111 -0.000001847 -0.000000720 44 1 -0.000000083 0.000000683 0.000002483 45 1 0.000000115 -0.000001211 -0.000000679 46 1 -0.000000113 0.000000877 0.000000048 47 1 -0.000000016 -0.000000749 -0.000000318 48 1 0.000000011 0.000001289 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002483 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000803 RMS 0.000000186 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 23 24 DE= -7.50D-11 DEPred=-7.34D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 0 Eigenvalues --- 0.00023 0.00329 0.00363 0.00506 0.00623 Eigenvalues --- 0.00847 0.01032 0.01081 0.01468 0.01557 Eigenvalues --- 0.01736 0.01801 0.01992 0.02052 0.02110 Eigenvalues --- 0.02145 0.02152 0.02166 0.02189 0.02201 Eigenvalues --- 0.02212 0.02216 0.02226 0.02234 0.02251 Eigenvalues --- 0.02266 0.02278 0.02285 0.02300 0.02478 Eigenvalues --- 0.02512 0.02638 0.02879 0.03571 0.04001 Eigenvalues --- 0.04862 0.05057 0.05295 0.05599 0.05630 Eigenvalues --- 0.05691 0.06044 0.06300 0.06766 0.07097 Eigenvalues --- 0.07852 0.08112 0.08645 0.09515 0.12461 Eigenvalues --- 0.13038 0.15207 0.15766 0.15920 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16019 Eigenvalues --- 0.16044 0.16074 0.16173 0.16425 0.17146 Eigenvalues --- 0.17695 0.19374 0.21503 0.21993 0.22548 Eigenvalues --- 0.22781 0.23197 0.23649 0.23957 0.24217 Eigenvalues --- 0.24520 0.24714 0.24721 0.24974 0.25033 Eigenvalues --- 0.25356 0.25895 0.26434 0.27134 0.27528 Eigenvalues --- 0.27753 0.28864 0.29733 0.30164 0.31776 Eigenvalues --- 0.31992 0.32515 0.33609 0.34321 0.34515 Eigenvalues --- 0.34578 0.34648 0.34806 0.35073 0.35181 Eigenvalues --- 0.35440 0.35490 0.35505 0.35602 0.35637 Eigenvalues --- 0.35679 0.35767 0.35999 0.36116 0.36403 Eigenvalues --- 0.37135 0.40267 0.40799 0.42111 0.42680 Eigenvalues --- 0.43132 0.43340 0.45122 0.45833 0.45861 Eigenvalues --- 0.46713 0.46876 0.47260 0.47697 0.47812 Eigenvalues --- 0.48457 0.48724 0.50005 0.50645 0.52428 Eigenvalues --- 0.53217 0.53709 0.55356 0.57393 0.61292 Eigenvalues --- 0.63505 0.66717 1.29072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.00690958D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33586757D-04 Quartic linear search produced a step of -0.22463. Iteration 1 RMS(Cart)= 0.00002948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30169 R2 3.24482 -0.00000 -0.00000 0.00000 0.00000 3.24483 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 0.00000 0.00000 2.90249 R19 2.89511 -0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63291 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61755 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64441 R48 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26942 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94293 A16 1.95810 0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92455 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.543497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749471 -1.719636 2.594788 2 9 0 -3.548524 -0.954885 1.778510 3 9 0 -6.994506 -0.945093 -1.383063 4 8 0 -0.814679 0.222640 -1.277979 5 7 0 -2.097992 2.014394 0.698627 6 7 0 1.549824 -1.063072 0.252823 7 7 0 -1.832718 2.723096 -0.422857 8 7 0 -3.638232 3.568393 0.633401 9 7 0 8.612185 1.019577 -1.665233 10 6 0 -1.509665 -0.228760 -0.143997 11 6 0 -0.881534 -1.592021 0.276946 12 6 0 -1.347366 0.810997 0.992438 13 6 0 -2.997367 -0.431826 -0.467394 14 6 0 -0.813207 -2.562868 -0.906226 15 6 0 0.483083 -1.423698 0.893584 16 6 0 -3.942583 -0.781227 0.494738 17 6 0 -3.470284 -0.266383 -1.769012 18 6 0 2.649755 -0.992328 1.080796 19 6 0 -5.287161 -0.959127 0.221139 20 6 0 -4.810790 -0.435655 -2.096732 21 6 0 -3.181739 2.524921 1.303422 22 6 0 2.404321 -1.311020 2.387681 23 6 0 -5.698457 -0.778917 -1.090322 24 6 0 3.943176 -0.575760 0.505406 25 6 0 -2.782931 3.642486 -0.414551 26 6 0 5.141599 -0.713963 1.215392 27 6 0 3.975184 -0.026276 -0.781561 28 6 0 6.343841 -0.303509 0.662310 29 6 0 5.172827 0.385567 -1.344673 30 6 0 6.363311 0.250324 -0.622640 31 6 0 7.607184 0.675735 -1.200186 32 1 0 -1.539496 -2.010853 1.044109 33 1 0 -0.290359 1.069801 1.081004 34 1 0 -1.705062 0.422720 1.945169 35 1 0 -0.146021 -2.170455 -1.674196 36 1 0 -1.805619 -2.709151 -1.339320 37 1 0 -0.434472 -3.531915 -0.572729 38 1 0 -0.993039 1.173829 -1.371656 39 1 0 -2.753533 -0.004722 -2.537688 40 1 0 -5.985376 -1.226480 1.003796 41 1 0 -5.166792 -0.304893 -3.111240 42 1 0 -3.589885 2.111584 2.214394 43 1 0 3.087525 -1.315953 3.223800 44 1 0 -2.853560 4.391683 -1.189531 45 1 0 5.144386 -1.157869 2.205016 46 1 0 3.046722 0.073284 -1.331503 47 1 0 7.268817 -0.414908 1.216601 48 1 0 5.191340 0.813006 -2.340825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441161 0.000000 3 F 8.740274 4.676583 0.000000 4 O 4.606227 4.266450 6.290064 0.000000 5 N 5.064232 3.476608 6.088336 2.960447 0.000000 6 N 2.560555 5.322835 8.700322 3.096334 4.793339 7 N 5.959173 4.617093 6.404816 2.831946 1.352906 8 N 7.145784 4.666837 5.975137 4.777017 2.188951 9 N 9.352719 12.792213 15.732399 9.468413 11.012965 10 C 3.850630 2.894864 5.668501 1.404522 2.467364 11 C 2.837050 3.126256 6.367305 2.390660 3.829336 12 C 3.656276 2.929394 6.373151 2.405143 1.448423 13 C 5.007415 2.370959 4.132676 2.418575 2.855253 14 C 3.925571 4.156365 6.407263 2.810206 5.017723 15 C 1.747180 4.154123 7.831125 3.018327 4.303538 16 C 5.225532 1.354071 3.587091 3.732835 3.355530 17 C 6.241877 3.614563 3.609674 2.744539 3.629651 18 C 2.536184 6.237537 9.954124 4.363745 5.632720 19 C 6.530966 2.334155 2.342794 4.862821 4.386413 20 C 7.387521 4.108578 2.353183 4.131901 4.601743 21 C 5.927757 3.531188 5.813380 4.191313 1.341985 22 C 1.717088 5.994522 10.133626 5.113819 5.846547 23 C 7.486038 3.589341 1.339050 4.988949 4.895535 24 C 3.984184 7.608554 11.105656 5.143451 6.575861 25 C 7.091286 5.150871 6.302481 4.039167 2.087819 26 C 4.712207 8.711681 12.413316 6.524674 7.753880 27 C 4.967135 8.001404 11.024524 4.821948 6.575619 28 C 6.085792 9.976427 13.509503 7.435453 8.754345 29 C 6.286280 9.360184 12.239939 5.990093 7.726122 30 C 6.763711 10.269495 13.432741 7.207897 8.743646 31 C 8.195600 11.661105 14.692511 8.434401 9.979376 32 H 2.780069 2.385499 6.064993 3.302415 4.078466 33 H 3.339723 3.898911 7.421388 2.560741 2.075091 34 H 3.322111 2.307363 6.397363 3.349850 2.059536 35 H 4.385131 4.997581 6.963333 2.516147 5.191670 36 H 4.794250 3.979450 5.480726 3.095339 5.152725 37 H 3.836566 4.676187 7.098052 3.839091 5.928337 38 H 5.209718 4.580990 6.364556 0.972291 2.492697 39 H 6.446261 4.490477 4.494809 2.323298 3.870439 40 H 6.937768 2.571419 2.606648 5.834600 5.070320 41 H 8.340409 5.191428 2.595572 4.751844 5.414028 42 H 5.801117 3.097570 5.820344 4.844228 2.129023 43 H 2.454610 6.801204 11.090900 6.153087 6.660127 44 H 8.040592 6.154513 6.757667 4.641743 3.128502 45 H 4.447785 8.705734 12.659869 7.039000 8.048883 46 H 4.889549 7.363870 10.092869 3.864659 5.861520 47 H 6.789962 10.845376 14.507988 8.483649 9.690558 48 H 7.106670 9.822402 12.349213 6.127841 7.988489 6 7 8 9 10 6 N 0.000000 7 N 5.121835 0.000000 8 N 6.965000 2.256122 0.000000 9 N 7.608766 10.655584 12.722142 0.000000 10 C 3.195937 2.982546 4.421936 10.311370 0.000000 11 C 2.488346 4.473780 5.861426 10.036095 1.558917 12 C 3.528863 2.427910 3.602805 10.310159 1.548846 13 C 4.646948 3.363321 4.198120 11.761084 1.535930 14 C 3.029306 5.405040 6.924130 10.111777 2.552274 15 C 1.295593 4.928676 6.478727 8.865633 2.544699 16 C 5.504951 4.192111 4.362460 12.865869 2.575324 17 C 5.470284 3.664798 4.528278 12.151153 2.546785 18 C 1.378547 6.013144 7.780689 6.865786 4.402718 19 C 6.837848 5.089860 4.836049 14.165645 3.864743 20 C 6.809659 4.652792 4.986072 13.508521 3.841016 21 C 6.030352 2.199811 1.321419 12.254617 3.531801 22 C 2.312848 6.490433 7.962325 7.771446 4.785391 23 C 7.377151 5.258663 5.110269 14.434666 4.329455 24 C 2.455485 6.716031 8.641072 5.390401 5.502327 25 C 6.431207 1.322215 1.354707 11.759785 4.084232 26 C 3.734872 7.945963 9.785843 4.831991 6.806076 27 C 2.833244 6.435794 8.537439 4.834921 5.525492 28 C 4.871059 8.786014 10.706738 3.509045 7.895142 29 C 4.216242 7.442543 9.574858 3.511968 6.817236 30 C 5.065679 8.563259 10.612167 2.595417 7.902048 31 C 6.467325 9.690597 11.755377 1.159536 9.222287 32 H 3.326909 4.964699 5.975061 10.935296 2.142042 33 H 2.936206 2.715483 4.201376 9.316633 2.161850 34 H 3.958016 3.303872 3.918309 10.947001 2.197094 35 H 2.795638 5.325189 7.103162 9.321082 2.823333 36 H 4.062449 5.509078 6.830641 11.069791 2.769245 37 H 3.273247 6.411140 7.882462 10.185855 3.500097 38 H 3.756169 2.001376 4.092827 9.610948 1.934245 39 H 5.236978 3.572310 4.858564 11.445083 2.706872 40 H 7.574292 5.905849 5.351363 15.008574 4.727036 41 H 7.550144 5.245204 5.600105 13.917808 4.710085 42 H 6.351599 3.227487 2.150388 12.850467 3.920017 43 H 3.354874 7.336266 8.706481 7.738166 5.801569 44 H 7.157131 2.100974 2.148626 11.960799 4.924194 45 H 4.091568 8.405212 10.096629 5.634335 7.117409 46 H 2.458068 5.626373 7.795206 5.655195 4.718268 47 H 5.835741 9.765901 11.626286 3.488174 8.885247 48 H 4.848435 7.527578 9.715941 3.493033 7.128449 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525242 2.529472 0.000000 14 C 1.532028 3.908097 3.082931 0.000000 15 C 1.506902 2.890360 3.866472 2.493470 0.000000 16 C 3.174089 3.085132 1.393274 3.863928 4.489807 17 C 3.555965 3.645976 1.394716 3.616393 4.904886 18 C 3.670940 4.385973 5.882265 4.290333 2.217114 19 C 4.451205 4.387509 2.448526 4.884588 5.827841 20 C 4.733982 4.805457 2.437880 4.682201 6.159814 21 C 4.826366 2.529659 3.451397 6.031425 5.402822 22 C 3.915483 4.530432 6.172736 4.771733 2.436428 23 C 5.072801 5.079145 2.793635 5.204040 6.524037 24 C 4.935869 5.490913 7.009864 5.344575 3.583563 25 C 5.611911 3.472434 4.080294 6.529010 6.168005 26 C 6.158717 6.669473 8.315897 6.586306 4.723246 27 C 5.211497 5.672534 6.991398 5.420197 4.117484 28 C 7.349477 7.778546 9.410147 7.667356 5.971332 29 C 6.572350 6.939452 8.257713 6.687160 5.502448 30 C 7.529360 7.897935 9.386785 7.713422 6.299077 31 C 8.909712 9.220079 10.687385 9.026514 7.716496 32 H 1.094018 2.828856 2.627423 2.153143 2.111453 33 H 2.842762 1.091827 3.461259 4.173576 2.617419 34 H 2.742325 1.089220 2.867187 4.223694 3.050093 35 H 2.163913 4.176509 3.550968 1.090368 2.747164 36 H 2.171227 4.247180 2.714171 1.092634 3.446215 37 H 2.164486 4.705742 4.023690 1.092572 2.727005 38 H 3.221839 2.417878 2.722711 3.769863 3.749320 39 H 3.734443 3.886450 2.127908 3.601478 4.925729 40 H 5.168282 5.065825 3.424043 5.673222 6.472403 41 H 5.612481 5.716065 3.422344 5.377196 7.015085 42 H 4.980518 2.865937 3.743260 6.268868 5.552642 43 H 4.951120 5.401032 7.171646 5.816152 3.496374 44 H 6.468706 4.455437 4.879386 7.253211 7.020770 45 H 6.341739 6.891272 8.599829 6.866351 4.849564 46 H 4.559774 5.025229 6.126405 4.693528 3.710015 47 H 8.288351 8.705843 10.403397 8.627818 6.867910 48 H 7.036808 7.339300 8.492013 7.036276 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369113 0.000000 18 C 6.621702 6.789939 0.000000 19 C 1.383617 2.782380 7.983405 0.000000 20 C 2.754800 1.390327 8.128117 2.423526 0.000000 21 C 3.487617 4.161069 6.813731 4.212212 4.793732 22 C 6.644329 7.271888 1.367388 7.998540 8.540144 23 C 2.365484 2.384966 8.628553 1.386207 1.385150 24 C 7.888442 7.760675 1.475649 9.242667 9.133601 25 C 4.662707 4.193600 7.296002 5.277321 4.855222 26 C 9.112970 9.125323 2.510954 10.478916 10.492743 27 C 8.055429 7.514500 2.481611 9.363048 8.893290 28 C 10.298875 10.110873 3.780989 11.657817 11.491543 29 C 9.372061 8.678045 3.761301 10.661675 10.045526 30 C 10.417489 9.913664 4.270407 11.743434 11.291769 31 C 11.764039 11.132001 5.706261 13.075056 12.499802 32 H 2.754744 3.832071 4.311446 3.978492 4.800780 33 H 4.136272 4.474360 3.591190 5.461131 5.727014 34 H 2.925702 4.169653 4.659821 4.208707 5.169072 35 H 4.587822 3.832127 4.098089 5.611678 4.994810 36 H 3.412810 2.987115 5.353017 4.197469 3.843632 37 H 4.583952 4.616378 4.323899 5.549600 5.573291 38 H 4.000685 2.892896 4.896601 5.052325 4.206114 39 H 3.348494 1.083079 6.577561 3.865396 2.147662 40 H 2.151835 3.864704 8.638648 1.082374 3.408567 41 H 3.837794 2.163607 8.896299 3.398125 1.083080 42 H 3.383780 4.640749 7.060625 4.035230 5.154108 43 H 7.560167 8.308708 2.211073 8.903857 9.563804 44 H 5.548129 4.734314 8.026732 6.045128 5.287433 45 H 9.254184 9.528913 2.741252 10.620379 10.868862 46 H 7.274320 6.540501 2.666889 8.539916 7.911073 47 H 11.240585 11.147387 4.656994 12.607129 12.525793 48 H 9.695903 8.747330 4.628863 10.931747 10.082724 21 22 23 24 25 21 C 0.000000 22 C 6.862517 0.000000 23 C 4.793665 8.833723 0.000000 24 C 7.811240 2.540008 9.774901 0.000000 25 C 2.087925 7.700475 5.339079 7.992524 0.000000 26 C 8.931746 3.037009 11.082750 1.399785 9.188772 27 C 7.878916 3.763280 9.707787 1.399729 7.698483 28 C 9.957295 4.417216 12.178451 2.421143 10.001424 29 C 9.021531 4.947070 10.936431 2.420534 8.646776 30 C 9.999575 5.212814 12.114632 2.794988 9.757244 31 C 11.228910 6.624935 13.385371 4.230867 10.833897 32 H 4.830885 4.224766 4.834296 5.692924 5.969427 33 H 3.244522 3.825836 6.113913 4.578428 3.881791 34 H 2.647955 4.482042 5.158036 5.913753 4.134849 35 H 6.334694 4.872548 5.753853 4.900536 6.506173 36 H 6.022732 5.793868 4.352239 6.403359 6.492582 37 H 6.910332 4.664241 5.962922 5.391199 7.550650 38 H 3.711051 5.643505 5.102286 5.563330 3.195940 39 H 4.619154 7.250458 3.371472 7.377832 4.220273 40 H 4.692885 8.503488 2.160548 9.962328 5.997849 41 H 5.606917 9.411279 2.142772 9.805356 5.341978 42 H 1.080417 6.904691 4.870546 8.178598 3.147409 43 H 7.598937 1.079762 9.802731 2.944434 8.502115 44 H 3.131663 8.541814 5.902405 8.587428 1.080221 45 H 9.148781 2.750414 11.338876 2.161119 9.630571 46 H 7.193545 4.020113 8.789912 2.144556 6.896728 47 H 10.856531 5.083086 13.175909 3.404638 10.961786 48 H 9.290837 5.885383 11.076355 3.404059 8.677873 26 27 28 29 30 26 C 0.000000 27 C 2.412729 0.000000 28 C 1.385554 2.787859 0.000000 29 C 2.786374 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399359 1.398884 0.000000 31 C 3.720939 3.722833 2.454352 2.455844 1.435881 32 H 6.807958 6.138674 8.075135 7.516940 8.387213 33 H 5.718920 4.781778 6.787776 6.016518 6.917028 34 H 6.978638 6.316791 8.182786 7.624290 8.468885 35 H 6.199195 4.730606 7.145842 5.910328 7.024055 36 H 7.666235 6.397390 8.729681 7.633872 8.718001 37 H 6.498522 5.637214 7.608774 6.883630 7.779310 38 H 6.920286 5.145066 7.755602 6.216107 7.451830 39 H 8.770504 6.954141 9.648392 8.025135 9.319297 40 H 11.140782 10.190228 12.368431 11.516054 12.542580 41 H 11.187046 9.438260 12.113395 10.512145 11.808669 42 H 9.231497 8.412875 10.340240 9.614115 10.515663 43 H 2.935185 4.300480 4.264959 5.302320 5.289527 44 H 9.786411 8.143497 10.491250 8.971952 10.120422 45 H 1.084627 3.401056 2.132737 3.870827 3.385916 46 H 3.390420 1.083693 3.871467 2.148957 3.396115 47 H 2.148137 3.871912 1.084080 3.405006 2.155292 48 H 3.870503 2.148193 3.404950 1.084143 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229843 3.324475 0.000000 34 H 9.832355 2.600307 1.779573 0.000000 35 H 8.272707 3.058829 4.255728 4.717517 0.000000 36 H 10.003883 2.497834 4.736502 4.539448 1.776682 37 H 9.097595 2.479692 4.891972 4.857298 1.774826 38 H 8.616341 4.034444 2.553452 3.474545 3.463121 39 H 10.468830 4.281089 4.507411 4.623635 3.497876 40 H 13.900851 4.514722 6.141017 4.682641 6.493134 41 H 12.953309 5.773604 6.576039 6.170920 5.545588 42 H 11.793870 4.750594 3.640983 2.545055 6.731804 43 H 6.630670 5.161711 4.657628 5.256117 5.930966 44 H 11.101151 6.907125 4.770767 5.186333 7.115287 45 H 4.585071 6.837366 5.980166 7.034254 6.637924 46 H 4.601957 5.569610 4.236667 5.782571 3.917321 47 H 2.672986 8.953389 7.704797 9.042286 8.149753 48 H 2.675109 8.045876 6.467139 8.129110 6.150842 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967224 4.805654 0.000000 39 H 3.106213 4.656200 2.418254 0.000000 40 H 5.015862 6.213936 6.027245 4.947687 0.000000 41 H 4.496403 6.265186 4.757414 2.498576 4.295686 42 H 6.249157 7.040864 4.525787 5.268825 4.283292 43 H 6.834173 5.632812 6.630854 8.308551 9.340983 44 H 7.179307 8.307577 3.721463 4.599555 6.795786 45 H 7.954330 6.669004 7.476456 9.284402 11.194608 46 H 5.593497 5.068718 4.187180 5.924856 9.419225 47 H 9.702663 8.500475 8.802353 10.710296 13.280722 48 H 7.897217 7.324907 6.270249 7.989270 11.843351 41 42 43 44 45 41 H 0.000000 42 H 6.057092 0.000000 43 H 10.454124 7.573290 0.000000 44 H 5.576902 4.162659 9.346180 0.000000 45 H 11.632306 9.326141 2.300781 10.309589 0.000000 46 H 8.412626 7.795679 4.762607 7.313142 4.292191 47 H 13.167637 11.193309 4.724821 11.461034 2.458080 48 H 10.446728 9.977286 6.318509 8.879911 4.954919 46 47 48 46 H 0.000000 47 H 4.955528 0.000000 48 H 2.483004 4.298717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832822 0.0629473 0.0598730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0777120896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0355284629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 3.77D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 316 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2661 3. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000426 -0.000001140 0.000000246 2 9 0.000000229 -0.000001085 0.000000087 3 9 -0.000000563 0.000000707 -0.000000739 4 8 -0.000000917 0.000000281 0.000000409 5 7 -0.000000768 -0.000000317 0.000000542 6 7 -0.000000943 -0.000000866 -0.000000520 7 7 -0.000001761 -0.000000664 0.000001690 8 7 -0.000001720 -0.000000889 0.000000999 9 7 -0.000000124 0.000000688 0.000000271 10 6 0.000000706 0.000000209 -0.000000738 11 6 0.000000627 -0.000000721 -0.000000670 12 6 -0.000000007 -0.000001308 0.000000368 13 6 0.000000062 0.000000338 0.000001679 14 6 -0.000000183 0.000001378 -0.000000526 15 6 0.000000118 0.000000041 -0.000002320 16 6 0.000001142 0.000000381 -0.000001770 17 6 -0.000000045 0.000000854 -0.000000195 18 6 0.000001165 0.000000194 0.000000261 19 6 -0.000001529 -0.000000265 -0.000001319 20 6 0.000000348 0.000001218 -0.000000474 21 6 0.000001377 0.000000297 0.000002117 22 6 -0.000000620 -0.000001709 -0.000001621 23 6 0.000000701 0.000000400 0.000001252 24 6 -0.000000404 -0.000000250 -0.000000495 25 6 0.000002399 0.000001396 0.000002711 26 6 -0.000000949 -0.000000681 -0.000000684 27 6 0.000000108 -0.000000210 0.000001204 28 6 0.000000723 0.000000148 -0.000001370 29 6 0.000000211 0.000001015 -0.000000318 30 6 -0.000000451 -0.000000353 0.000000938 31 6 0.000000590 0.000001267 0.000000611 32 1 -0.000000103 -0.000000795 -0.000001148 33 1 -0.000000127 -0.000000377 0.000000663 34 1 0.000000146 -0.000001179 0.000000510 35 1 -0.000000141 0.000000831 -0.000001274 36 1 -0.000000205 0.000000543 -0.000001515 37 1 0.000000262 0.000000141 -0.000002022 38 1 0.000000589 0.000000895 0.000000646 39 1 -0.000000323 0.000001292 -0.000000190 40 1 0.000000304 -0.000000527 -0.000000523 41 1 0.000000041 0.000001718 0.000000067 42 1 0.000000116 -0.000001697 0.000001306 43 1 -0.000000084 -0.000002035 -0.000000504 44 1 -0.000000266 0.000000650 0.000002543 45 1 0.000000186 -0.000001159 -0.000000531 46 1 -0.000000203 0.000000855 -0.000000057 47 1 -0.000000168 -0.000000671 -0.000000278 48 1 0.000000025 0.000001161 0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002711 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001140 RMS 0.000000311 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 21 23 24 25 DE= 1.38D-10 DEPred=-4.54D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00065 0.00271 0.00364 0.00492 0.00668 Eigenvalues --- 0.00761 0.01011 0.01123 0.01502 0.01562 Eigenvalues --- 0.01619 0.01780 0.01973 0.02057 0.02096 Eigenvalues --- 0.02128 0.02150 0.02164 0.02173 0.02200 Eigenvalues --- 0.02211 0.02218 0.02220 0.02244 0.02254 Eigenvalues --- 0.02276 0.02280 0.02285 0.02315 0.02454 Eigenvalues --- 0.02510 0.02780 0.03263 0.03431 0.03597 Eigenvalues --- 0.04524 0.05054 0.05154 0.05533 0.05627 Eigenvalues --- 0.05682 0.05729 0.06243 0.06691 0.06922 Eigenvalues --- 0.07530 0.08097 0.08415 0.09302 0.12348 Eigenvalues --- 0.13772 0.14249 0.15677 0.15889 0.15962 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16040 0.16058 0.16103 0.16357 0.17132 Eigenvalues --- 0.17513 0.19109 0.20456 0.21847 0.22311 Eigenvalues --- 0.22688 0.23041 0.23401 0.23473 0.24059 Eigenvalues --- 0.24528 0.24711 0.24770 0.24937 0.25032 Eigenvalues --- 0.25376 0.25551 0.25900 0.26497 0.27105 Eigenvalues --- 0.27610 0.28371 0.29539 0.30103 0.31204 Eigenvalues --- 0.31706 0.32595 0.32839 0.33997 0.34467 Eigenvalues --- 0.34515 0.34649 0.34799 0.34944 0.35142 Eigenvalues --- 0.35231 0.35487 0.35502 0.35531 0.35647 Eigenvalues --- 0.35661 0.35696 0.35989 0.36098 0.36213 Eigenvalues --- 0.36890 0.39325 0.40678 0.42047 0.42427 Eigenvalues --- 0.43159 0.43282 0.44970 0.45167 0.45791 Eigenvalues --- 0.46662 0.46780 0.47061 0.47685 0.47787 Eigenvalues --- 0.48110 0.48846 0.49878 0.50483 0.51803 Eigenvalues --- 0.53090 0.53531 0.54746 0.56210 0.60604 Eigenvalues --- 0.63591 0.65624 1.28008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.28049698D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.48482009D-04 Quartic linear search produced a step of -0.88496. Iteration 1 RMS(Cart)= 0.00007142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30169 0.00000 0.00000 -0.00001 -0.00000 3.30169 R2 3.24483 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00001 0.00001 2.53045 R5 2.65416 -0.00000 -0.00000 0.00000 0.00000 2.65417 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00001 0.00001 2.73713 R9 2.53598 -0.00000 -0.00000 -0.00001 -0.00001 2.53597 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19120 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94592 R17 2.92689 -0.00000 -0.00000 -0.00001 -0.00001 2.92688 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00001 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06740 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63291 -0.00000 -0.00000 -0.00000 -0.00001 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00001 0.00001 2.61467 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00001 -0.00001 2.61954 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61755 0.00000 0.00000 -0.00000 -0.00000 2.61755 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00001 -0.00001 2.64520 R41 2.64510 -0.00000 -0.00000 -0.00001 -0.00001 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00001 0.00001 2.04965 R45 2.61920 0.00000 0.00000 0.00001 0.00001 2.61921 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04789 R47 2.64441 -0.00000 -0.00000 -0.00001 -0.00001 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64350 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00001 0.00001 2.71343 A1 1.55999 -0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00002 0.00002 1.87701 A3 2.09642 0.00000 -0.00000 -0.00001 -0.00001 2.09641 A4 1.90991 -0.00000 0.00000 0.00001 0.00001 1.90991 A5 2.26942 0.00000 0.00000 0.00001 0.00001 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95433 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 -0.00001 -0.00001 1.87516 A10 1.90159 0.00000 0.00000 0.00001 0.00001 1.90160 A11 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 0.00001 0.00001 1.92487 A13 1.90870 0.00000 0.00000 0.00001 0.00001 1.90871 A14 1.92276 -0.00000 -0.00000 -0.00002 -0.00002 1.92274 A15 1.94293 -0.00000 -0.00000 -0.00001 -0.00001 1.94291 A16 1.95810 -0.00000 -0.00000 0.00000 0.00000 1.95811 A17 1.85648 0.00000 0.00000 0.00002 0.00002 1.85650 A18 1.92455 0.00000 0.00000 0.00001 0.00002 1.92457 A19 1.90263 -0.00000 -0.00000 -0.00002 -0.00002 1.90261 A20 1.87595 -0.00000 0.00000 -0.00002 -0.00002 1.87594 A21 1.93329 0.00000 0.00000 0.00001 0.00001 1.93330 A22 1.89782 -0.00000 -0.00000 -0.00001 -0.00001 1.89781 A23 1.87907 -0.00000 0.00000 -0.00001 -0.00000 1.87906 A24 1.89662 -0.00000 0.00000 0.00001 0.00001 1.89663 A25 1.94773 -0.00000 -0.00000 -0.00000 -0.00001 1.94772 A26 1.90866 0.00000 -0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 -0.00000 0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00001 0.00001 1.91962 A33 1.90157 -0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 -0.00001 -0.00001 1.89872 A35 1.89346 -0.00000 -0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00001 -0.00001 2.11482 A38 2.18258 0.00000 0.00000 0.00001 0.00001 2.18259 A39 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 -0.00000 -0.00000 2.00298 A46 2.07106 -0.00000 -0.00000 0.00000 0.00000 2.07106 A47 2.20904 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 A49 2.11256 -0.00000 -0.00000 -0.00001 -0.00001 2.11255 A50 2.12330 0.00000 0.00000 0.00001 0.00001 2.12331 A51 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06779 A52 2.12117 -0.00000 -0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 -0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 0.00001 0.00001 2.14068 A56 2.21320 0.00000 0.00000 -0.00001 -0.00001 2.21320 A57 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A58 2.11217 -0.00000 -0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 -0.00001 -0.00001 2.08538 A62 2.12877 -0.00000 0.00000 0.00001 0.00001 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 -0.00000 -0.00001 2.07776 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00001 0.00001 2.12322 A68 2.15511 -0.00000 -0.00000 -0.00001 -0.00001 2.15510 A69 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 0.00000 2.10063 A71 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07495 A74 2.10231 -0.00000 -0.00000 -0.00001 -0.00001 2.10230 A75 2.08962 0.00000 0.00000 0.00001 0.00001 2.08963 A76 2.10112 -0.00000 -0.00000 -0.00000 -0.00001 2.10111 A77 2.09243 0.00000 0.00000 -0.00000 0.00000 2.09243 A78 2.09085 -0.00000 -0.00000 0.00000 0.00000 2.09086 A79 2.10042 0.00000 -0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A81 2.09483 -0.00000 -0.00000 -0.00001 -0.00001 2.09482 A82 2.09284 0.00000 0.00000 0.00001 0.00001 2.09284 A83 2.09552 0.00000 -0.00000 0.00000 0.00000 2.09552 A84 3.14049 0.00000 0.00000 0.00001 0.00001 3.14051 A85 3.14080 0.00000 0.00001 0.00002 0.00003 3.14083 D1 0.00690 -0.00000 -0.00000 -0.00001 -0.00001 0.00689 D2 -3.13831 -0.00000 0.00000 -0.00001 -0.00001 -3.13832 D3 -0.00599 0.00000 0.00001 0.00001 0.00002 -0.00597 D4 3.12240 0.00000 0.00001 0.00001 0.00001 3.12241 D5 -2.82732 0.00000 0.00002 0.00013 0.00015 -2.82717 D6 -0.74200 0.00000 0.00002 0.00015 0.00017 -0.74183 D7 1.37383 0.00000 0.00002 0.00013 0.00014 1.37398 D8 3.03539 0.00000 0.00003 0.00000 0.00004 3.03543 D9 0.01182 0.00000 0.00000 -0.00000 0.00000 0.01182 D10 -1.03352 0.00000 -0.00000 -0.00007 -0.00007 -1.03359 D11 1.04953 0.00000 0.00000 -0.00006 -0.00006 1.04947 D12 3.11568 -0.00000 -0.00000 -0.00007 -0.00007 3.11561 D13 1.96255 0.00000 0.00004 -0.00007 -0.00003 1.96252 D14 -2.23759 0.00000 0.00004 -0.00006 -0.00002 -2.23761 D15 -0.17144 0.00000 0.00004 -0.00006 -0.00003 -0.17146 D16 -0.01815 0.00000 0.00001 0.00002 0.00003 -0.01812 D17 3.12770 -0.00000 -0.00000 0.00001 0.00000 3.12770 D18 -3.02633 0.00000 -0.00003 0.00002 -0.00001 -3.02634 D19 0.11952 -0.00000 -0.00004 0.00000 -0.00004 0.11948 D20 -0.00572 -0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D22 0.00093 0.00000 0.00000 0.00000 0.00001 0.00094 D23 -3.12673 0.00000 0.00000 -0.00002 -0.00001 -3.12674 D24 -0.00206 -0.00000 -0.00001 -0.00002 -0.00003 -0.00209 D25 3.13375 0.00000 0.00000 0.00001 0.00001 3.13376 D26 0.01560 -0.00000 -0.00001 -0.00003 -0.00004 0.01556 D27 -3.13047 -0.00000 0.00000 -0.00001 -0.00001 -3.13048 D28 -0.00835 0.00000 0.00001 0.00003 0.00005 -0.00830 D29 3.13915 -0.00000 -0.00000 0.00000 0.00000 3.13915 D30 -0.90222 0.00000 0.00001 -0.00001 -0.00000 -0.90223 D31 1.26398 0.00000 0.00001 0.00000 0.00001 1.26399 D32 -2.97267 0.00000 0.00001 -0.00000 0.00001 -2.97267 D33 -2.97261 -0.00000 0.00001 -0.00003 -0.00002 -2.97263 D34 -0.80641 0.00000 0.00001 -0.00001 -0.00000 -0.80641 D35 1.24012 -0.00000 0.00001 -0.00001 -0.00001 1.24012 D36 1.19357 0.00000 0.00001 -0.00002 -0.00001 1.19356 D37 -2.92342 0.00000 0.00001 0.00000 0.00001 -2.92341 D38 -0.87689 0.00000 0.00001 -0.00000 0.00001 -0.87688 D39 1.23723 0.00000 -0.00000 -0.00004 -0.00004 1.23719 D40 -0.84653 0.00000 -0.00000 -0.00004 -0.00004 -0.84657 D41 -2.95256 0.00000 -0.00000 -0.00004 -0.00004 -2.95260 D42 -2.99179 -0.00000 -0.00000 -0.00003 -0.00003 -2.99183 D43 1.20763 0.00000 0.00000 -0.00003 -0.00003 1.20760 D44 -0.89840 0.00000 0.00000 -0.00004 -0.00004 -0.89844 D45 -0.88317 0.00000 -0.00000 -0.00003 -0.00003 -0.88320 D46 -2.96694 0.00000 -0.00000 -0.00003 -0.00003 -2.96696 D47 1.21022 0.00000 -0.00000 -0.00003 -0.00003 1.21019 D48 -3.05757 -0.00000 0.00000 -0.00005 -0.00005 -3.05761 D49 0.08102 0.00000 0.00000 -0.00007 -0.00007 0.08096 D50 1.16396 0.00000 0.00000 -0.00005 -0.00004 1.16391 D51 -1.98064 0.00000 0.00000 -0.00007 -0.00006 -1.98070 D52 -0.95432 0.00000 0.00000 -0.00005 -0.00005 -0.95437 D53 2.18427 0.00000 0.00001 -0.00008 -0.00007 2.18420 D54 1.11756 -0.00000 -0.00002 -0.00004 -0.00006 1.11751 D55 -0.98364 -0.00000 -0.00002 -0.00003 -0.00006 -0.98370 D56 -3.07382 -0.00000 -0.00002 -0.00004 -0.00006 -3.07388 D57 -1.06749 0.00000 -0.00002 -0.00005 -0.00007 -1.06756 D58 3.11449 0.00000 -0.00002 -0.00004 -0.00006 3.11442 D59 1.02431 -0.00000 -0.00002 -0.00005 -0.00007 1.02424 D60 -3.12305 -0.00000 -0.00002 -0.00002 -0.00005 -3.12310 D61 1.05892 -0.00000 -0.00002 -0.00002 -0.00004 1.05888 D62 -1.03126 -0.00000 -0.00002 -0.00003 -0.00005 -1.03131 D63 1.92795 0.00000 -0.00000 -0.00003 -0.00004 1.92792 D64 -1.21769 0.00000 0.00000 -0.00004 -0.00003 -1.21772 D65 -2.17885 -0.00000 -0.00000 -0.00003 -0.00004 -2.17888 D66 0.95870 0.00000 0.00000 -0.00003 -0.00003 0.95867 D67 -0.10691 -0.00000 -0.00000 -0.00005 -0.00006 -0.10697 D68 3.03064 0.00000 0.00000 -0.00005 -0.00005 3.03058 D69 -0.00107 -0.00000 -0.00000 -0.00001 -0.00001 -0.00108 D70 3.13389 0.00000 0.00000 -0.00002 -0.00002 3.13387 D71 -3.13978 -0.00000 -0.00000 0.00001 0.00001 -3.13977 D72 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 -0.00000 0.00000 0.00001 0.00001 -3.13604 D74 0.01367 0.00000 -0.00000 0.00001 0.00001 0.01368 D75 0.00273 0.00000 0.00000 -0.00001 -0.00001 0.00272 D76 -3.13073 0.00000 0.00000 -0.00001 -0.00001 -3.13074 D77 3.13821 0.00000 0.00000 -0.00001 -0.00001 3.13821 D78 -0.00156 0.00000 0.00000 -0.00001 -0.00001 -0.00157 D79 0.00311 -0.00000 -0.00000 0.00001 0.00001 0.00312 D80 -3.13666 -0.00000 -0.00000 0.00000 0.00000 -3.13666 D81 0.00087 -0.00000 -0.00000 0.00001 0.00001 0.00088 D82 -3.14121 -0.00000 -0.00000 -0.00000 -0.00001 -3.14122 D83 3.13415 -0.00000 -0.00000 0.00001 0.00001 3.13417 D84 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00426 -0.00000 -0.00001 -0.00001 -0.00002 0.00424 D86 -3.12280 -0.00000 -0.00001 -0.00001 -0.00001 -3.12281 D87 3.13063 -0.00000 -0.00001 0.00001 0.00001 3.13063 D88 0.00357 -0.00000 -0.00000 0.00001 0.00001 0.00358 D89 -2.93453 0.00000 -0.00002 0.00011 0.00008 -2.93445 D90 0.20894 0.00000 -0.00002 0.00011 0.00009 0.20903 D91 0.22281 -0.00000 -0.00002 0.00008 0.00006 0.22287 D92 -2.91690 -0.00000 -0.00002 0.00009 0.00007 -2.91683 D93 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D94 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00001 0.00001 -0.00202 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00001 -0.00001 3.13989 D98 -0.00275 0.00000 -0.00000 -0.00001 -0.00001 -0.00276 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00001 0.00001 3.13933 D101 -3.12965 0.00000 0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 0.00000 -0.00000 0.00001 0.00001 0.02638 D103 0.01007 0.00000 -0.00000 -0.00001 -0.00001 0.01006 D104 -3.11709 -0.00000 -0.00000 0.00000 -0.00000 -3.11710 D105 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 -0.00000 -0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 0.00000 0.00000 0.00000 0.00001 3.13441 D109 -0.00489 0.00000 -0.00000 0.00001 0.00001 -0.00488 D110 -3.13965 -0.00000 -0.00000 0.00001 0.00001 -3.13965 D111 3.12247 0.00000 0.00000 -0.00000 0.00000 3.12247 D112 -0.01229 0.00000 0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00149 D114 -3.13864 0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D122 -3.14102 0.00000 0.00000 -0.00001 -0.00000 -3.14103 D123 -3.13925 -0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00001 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.297090D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749466 -1.719555 2.594791 2 9 0 -3.548498 -0.955029 1.778511 3 9 0 -6.994542 -0.945092 -1.383001 4 8 0 -0.814716 0.222621 -1.277995 5 7 0 -2.098033 2.014389 0.698584 6 7 0 1.549841 -1.063060 0.252820 7 7 0 -1.832665 2.723119 -0.422860 8 7 0 -3.638253 3.568397 0.633284 9 7 0 8.612234 1.019504 -1.665249 10 6 0 -1.509682 -0.228779 -0.143999 11 6 0 -0.881519 -1.592024 0.276944 12 6 0 -1.347413 0.810991 0.992422 13 6 0 -2.997384 -0.431861 -0.467377 14 6 0 -0.813205 -2.562868 -0.906230 15 6 0 0.483094 -1.423674 0.893576 16 6 0 -3.942577 -0.781316 0.494753 17 6 0 -3.470324 -0.266352 -1.768978 18 6 0 2.649765 -0.992286 1.080802 19 6 0 -5.287165 -0.959206 0.221169 20 6 0 -4.810836 -0.435620 -2.096682 21 6 0 -3.181806 2.524914 1.303323 22 6 0 2.404320 -1.310953 2.387689 23 6 0 -5.698480 -0.778934 -1.090271 24 6 0 3.943191 -0.575743 0.505410 25 6 0 -2.782858 3.642528 -0.414589 26 6 0 5.141615 -0.714011 1.215374 27 6 0 3.975206 -0.026205 -0.781530 28 6 0 6.343867 -0.303581 0.662291 29 6 0 5.172858 0.385623 -1.344639 30 6 0 6.363347 0.250306 -0.622631 31 6 0 7.607233 0.675698 -1.200178 32 1 0 -1.539453 -2.010889 1.044116 33 1 0 -0.290413 1.069809 1.081020 34 1 0 -1.705138 0.422722 1.945146 35 1 0 -0.146090 -2.170419 -1.674242 36 1 0 -1.805635 -2.709210 -1.339266 37 1 0 -0.434390 -3.531896 -0.572762 38 1 0 -0.992970 1.173835 -1.371616 39 1 0 -2.753593 -0.004639 -2.537654 40 1 0 -5.985355 -1.226601 1.003831 41 1 0 -5.166858 -0.304802 -3.111175 42 1 0 -3.590028 2.111562 2.214256 43 1 0 3.087513 -1.315872 3.223815 44 1 0 -2.853433 4.391748 -1.189552 45 1 0 5.144403 -1.157960 2.204982 46 1 0 3.046742 0.073415 -1.331462 47 1 0 7.268842 -0.415039 1.216571 48 1 0 5.191373 0.813107 -2.340771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441093 0.000000 3 F 8.740267 4.676587 0.000000 4 O 4.606212 4.266457 6.290058 0.000000 5 N 5.064207 3.476712 6.088293 2.960440 0.000000 6 N 2.560550 5.322824 8.700362 3.096368 4.793368 7 N 5.959109 4.617238 6.404890 2.831956 1.352906 8 N 7.145770 4.667010 5.975086 4.776983 2.188945 9 N 9.352728 12.792250 15.732474 9.468494 11.013053 10 C 3.850602 2.894867 5.668502 1.404524 2.467368 11 C 2.837039 3.126218 6.367337 2.390656 3.829347 12 C 3.656248 2.929426 6.373109 2.405149 1.448426 13 C 5.007386 2.370958 4.132680 2.418572 2.855247 14 C 3.925591 4.156297 6.407296 2.810188 5.017718 15 C 1.747178 4.154091 7.831148 3.018330 4.303547 16 C 5.225487 1.354071 3.587098 3.732833 3.355571 17 C 6.241867 3.614562 3.609678 2.744525 3.629576 18 C 2.536183 6.237520 9.954155 4.363777 5.632742 19 C 6.530936 2.334158 2.342796 4.862819 4.386428 20 C 7.387514 4.108577 2.353184 4.131889 4.601669 21 C 5.927758 3.531327 5.813280 4.191286 1.341980 22 C 1.717087 5.994482 10.133634 5.113832 5.846551 23 C 7.486017 3.589337 1.339058 4.988938 4.895495 24 C 3.984181 7.608551 11.105697 5.143500 6.575902 25 C 7.091236 5.151060 6.302567 4.039161 2.087816 26 C 4.712207 8.711675 12.413350 6.524726 7.753951 27 C 4.967130 8.001415 11.024586 4.822006 6.575637 28 C 6.085792 9.976433 13.509548 7.435516 8.754426 29 C 6.286278 9.360207 12.240012 5.990163 7.726157 30 C 6.763714 10.269518 13.432808 7.207972 8.743716 31 C 8.195609 11.661140 14.692590 8.434486 9.979458 32 H 2.780039 2.385464 6.065048 3.302425 4.078513 33 H 3.339671 3.898921 7.421359 2.560776 2.075086 34 H 3.322118 2.307366 6.397286 3.349855 2.059536 35 H 4.385196 4.997505 6.963299 2.516090 5.191628 36 H 4.794243 3.979353 5.480764 3.095368 5.152739 37 H 3.836599 4.676152 7.098143 3.839062 5.928348 38 H 5.209623 4.581057 6.364656 0.972290 2.492674 39 H 6.446267 4.490478 4.494810 2.323281 3.870333 40 H 6.937720 2.571410 2.606659 5.834594 5.070351 41 H 8.340411 5.191426 2.595571 4.751827 5.413926 42 H 5.801161 3.097673 5.820146 4.844200 2.129026 43 H 2.454607 6.801159 11.090900 6.153101 6.660130 44 H 8.040533 6.154717 6.757815 4.641747 3.128502 45 H 4.447788 8.705721 12.659893 7.039050 8.048970 46 H 4.889549 7.363886 10.092938 3.864709 5.861500 47 H 6.789958 10.845378 14.508027 8.483713 9.690655 48 H 7.106665 9.822430 12.349295 6.127909 7.988504 6 7 8 9 10 6 N 0.000000 7 N 5.121820 0.000000 8 N 6.965017 2.256121 0.000000 9 N 7.608775 10.655598 12.722207 0.000000 10 C 3.195961 2.982580 4.421937 10.311431 0.000000 11 C 2.488352 4.473798 5.861442 10.036112 1.558916 12 C 3.528903 2.427906 3.602807 10.310251 1.548840 13 C 4.646972 3.363399 4.198123 11.761147 1.535927 14 C 3.029324 5.405054 6.924118 10.111795 2.552263 15 C 1.295592 4.928655 6.478736 8.865643 2.544699 16 C 5.504958 4.192232 4.362546 12.865918 2.575321 17 C 5.470326 3.664819 4.528174 12.151231 2.546779 18 C 1.378549 6.013104 7.780699 6.865794 4.402736 19 C 6.837868 5.089976 4.836107 14.165704 3.864744 20 C 6.809703 4.652829 4.985962 13.508602 3.841012 21 C 6.030390 2.199812 1.321421 12.254717 3.531794 22 C 2.312844 6.490375 7.962329 7.771457 4.785390 23 C 7.377179 5.258739 5.110231 14.434733 4.329449 24 C 2.455484 6.716002 8.641096 5.390412 5.502357 25 C 6.431195 1.322213 1.354707 11.759785 4.084264 26 C 3.734861 7.945959 9.785905 4.832004 6.806108 27 C 2.833257 6.435744 8.537425 4.834925 5.525530 28 C 4.871053 8.786020 10.706810 3.509058 7.895184 29 C 4.216256 7.442508 9.574858 3.511966 6.817285 30 C 5.065688 8.563255 10.612213 2.595421 7.902101 31 C 6.467340 9.690605 11.755435 1.159535 9.222349 32 H 3.326900 4.964758 5.975130 10.935296 2.142060 33 H 2.936252 2.715443 4.201362 9.316740 2.161856 34 H 3.958080 3.303868 3.918315 10.947112 2.197085 35 H 2.795710 5.325149 7.103090 9.321155 2.823295 36 H 4.062483 5.509150 6.830651 11.069850 2.769258 37 H 3.273211 6.411151 7.882477 10.185783 3.500096 38 H 3.756111 2.001377 4.092808 9.610930 1.934259 39 H 5.237036 3.572273 4.858401 11.445173 2.706869 40 H 7.574294 5.905977 5.351467 15.008617 4.727030 41 H 7.550196 5.245206 5.599935 13.917897 4.710079 42 H 6.351670 3.227492 2.150387 12.850617 3.920000 43 H 3.354872 7.336201 8.706484 7.738183 5.801565 44 H 7.157107 2.100977 2.148623 11.960763 4.924238 45 H 4.091554 8.405225 10.096719 5.634349 7.117439 46 H 2.458096 5.626287 7.795145 5.655192 4.718304 47 H 5.835728 9.765921 11.626380 3.488195 8.885288 48 H 4.848450 7.527525 9.715910 3.493025 7.128497 11 12 13 14 15 11 C 0.000000 12 C 2.550185 0.000000 13 C 2.525248 2.529446 0.000000 14 C 1.532026 3.908091 3.082924 0.000000 15 C 1.506899 2.890372 3.866473 2.493482 0.000000 16 C 3.174077 3.085124 1.393271 3.863891 4.489794 17 C 3.555997 3.645922 1.394715 3.616436 4.904906 18 C 3.670945 4.386007 5.882281 4.290359 2.217118 19 C 4.451212 4.387490 2.448527 4.884576 5.827843 20 C 4.734016 4.805403 2.437880 4.682245 6.159837 21 C 4.826381 2.529662 3.451364 6.031412 5.402845 22 C 3.915479 4.530443 6.172730 4.771755 2.436429 23 C 5.072820 5.079100 2.793632 5.204057 6.524048 24 C 4.935874 5.490965 7.009892 5.344594 3.583564 25 C 5.611938 3.472432 4.080375 6.529027 6.167994 26 C 6.158710 6.669545 8.315922 6.586300 4.723240 27 C 5.211520 5.672572 6.991442 5.420248 4.117493 28 C 7.349475 7.778627 9.410184 7.667353 5.971328 29 C 6.572374 6.939505 8.257767 6.687208 5.502459 30 C 7.529376 7.898012 9.386839 7.713448 6.299085 31 C 8.909734 9.220167 10.687449 9.026543 7.716510 32 H 1.094019 2.828879 2.627452 2.153129 2.111440 33 H 2.842763 1.091827 3.461248 4.173585 2.617423 34 H 2.742343 1.089221 2.867138 4.223699 3.050136 35 H 2.163914 4.176491 3.550913 1.090367 2.747215 36 H 2.171228 4.247181 2.714180 1.092637 3.446225 37 H 2.164493 4.705750 4.023712 1.092573 2.727000 38 H 3.221823 2.417842 2.722790 3.769860 3.749255 39 H 3.734490 3.886391 2.127910 3.601554 4.925764 40 H 5.168272 5.065808 3.424038 5.673189 6.472389 41 H 5.612523 5.716000 3.422342 5.377261 7.015117 42 H 4.980537 2.865953 3.743178 6.268850 5.552694 43 H 4.951114 5.401040 7.171635 5.816173 3.496374 44 H 6.468739 4.455438 4.879495 7.253240 7.020753 45 H 6.341725 6.891353 8.599849 6.866330 4.849555 46 H 4.559813 5.025242 6.126451 4.693613 3.710035 47 H 8.288340 8.705932 10.403430 8.627800 6.867900 48 H 7.036839 7.339339 8.492072 7.036339 6.134499 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621702 6.789972 0.000000 19 C 1.383622 2.782380 7.983415 0.000000 20 C 2.754799 1.390329 8.128152 2.423523 0.000000 21 C 3.487652 4.160942 6.813769 4.212207 4.793593 22 C 6.644307 7.271898 1.367387 7.998529 8.540156 23 C 2.365482 2.384965 8.628573 1.386201 1.385149 24 C 7.888454 7.760720 1.475647 9.242689 9.133647 25 C 4.662858 4.193605 7.295964 5.277471 4.855247 26 C 9.112978 9.125363 2.510949 10.478932 10.492783 27 C 8.055457 7.514562 2.481609 9.363088 8.893356 28 C 10.298894 10.110925 3.780986 11.657844 11.491595 29 C 9.372101 8.678118 3.761302 10.661726 10.045604 30 C 10.417527 9.913735 4.270411 11.743481 11.291842 31 C 11.764089 11.132083 5.706271 13.075115 12.499887 32 H 2.754751 3.832123 4.311432 3.978520 4.800837 33 H 4.136264 4.474332 3.591223 5.461115 5.726983 34 H 2.925659 4.169582 4.659884 4.208650 5.168993 35 H 4.587751 3.832099 4.098179 5.611619 4.994781 36 H 3.412759 2.987206 5.353050 4.197442 3.843712 37 H 4.583956 4.616450 4.323877 5.549638 5.573377 38 H 4.000766 2.892978 4.896524 5.052419 4.206206 39 H 3.348493 1.083079 6.577610 3.865396 2.147661 40 H 2.151832 3.864703 8.638641 1.082372 3.408567 41 H 3.837792 2.163607 8.896342 3.398122 1.083079 42 H 3.383744 4.640577 7.060709 4.035131 5.153901 43 H 7.560139 8.308713 2.211072 8.903838 9.563810 44 H 5.548307 4.734362 8.026676 6.045320 5.287513 45 H 9.254185 9.528947 2.741249 10.620387 10.868894 46 H 7.274353 6.540567 2.666894 8.539963 7.911145 47 H 11.240601 11.147435 4.656986 12.607151 12.525841 48 H 9.695948 8.747410 4.628863 10.931806 10.082811 21 22 23 24 25 21 C 0.000000 22 C 6.862545 0.000000 23 C 4.793574 8.833720 0.000000 24 C 7.811295 2.540006 9.774932 0.000000 25 C 2.087928 7.700425 5.339169 7.992493 0.000000 26 C 8.931838 3.037013 11.082774 1.399782 9.188770 27 C 7.878937 3.763271 9.707838 1.399725 7.698421 28 C 9.957397 4.417219 12.178487 2.421142 10.001428 29 C 9.021568 4.947065 10.936493 2.420535 8.646725 30 C 9.999655 5.212816 12.114689 2.794994 9.757230 31 C 11.229002 6.624944 13.385441 4.230879 10.833893 32 H 4.830944 4.224741 4.834338 5.692911 5.969506 33 H 3.244520 3.825832 6.113881 4.578489 3.881754 34 H 2.647962 4.482088 5.157956 5.913830 4.134850 35 H 6.334637 4.872633 5.753806 4.900621 6.506123 36 H 6.022722 5.793879 4.352264 6.403398 6.492655 37 H 6.910351 4.664240 5.962991 5.391152 7.550675 38 H 3.711027 5.643413 5.102381 5.563266 3.195943 39 H 4.618995 7.250484 3.371470 7.377894 4.220201 40 H 4.692915 8.503459 2.160549 9.962332 5.998026 41 H 5.606738 9.411300 2.142773 9.805411 5.341951 42 H 1.080418 6.904773 4.870363 8.178701 3.147412 43 H 7.598967 1.079762 9.802720 2.944436 8.502058 44 H 3.131665 8.541745 5.902550 8.587372 1.080222 45 H 9.148897 2.750426 11.338891 2.161118 9.630592 46 H 7.193522 4.020107 8.789970 2.144557 6.896627 47 H 10.856653 5.083086 13.175940 3.404634 10.961808 48 H 9.290847 5.885374 11.076427 3.404058 8.677797 26 27 28 29 30 26 C 0.000000 27 C 2.412719 0.000000 28 C 1.385555 2.787850 0.000000 29 C 2.786367 1.386025 2.423640 0.000000 30 C 2.408485 2.409341 1.399355 1.398882 0.000000 31 C 3.720948 3.722842 2.454358 2.455849 1.435887 32 H 6.807929 6.138682 8.075111 7.516950 8.387211 33 H 5.719003 4.781824 6.787871 6.016582 6.917119 34 H 6.978736 6.316851 8.182891 7.624362 8.468982 35 H 6.199260 4.730716 7.145909 5.910431 7.024142 36 H 7.666244 6.397477 8.729700 7.633963 8.718060 37 H 6.498442 5.637198 7.608689 6.883603 7.779253 38 H 6.920232 5.145004 7.755559 6.216063 7.451797 39 H 8.770561 6.954220 9.648461 8.025224 9.319384 40 H 11.140779 10.190252 12.368440 11.516089 12.542611 41 H 11.187095 9.438336 12.113456 10.512234 11.808752 42 H 9.231643 8.412939 10.340396 9.614197 10.515792 43 H 2.935202 4.300468 4.264971 5.302313 5.289532 44 H 9.786381 8.143409 10.491223 8.971870 10.120375 45 H 1.084629 3.401050 2.132738 3.870822 3.385916 46 H 3.390414 1.083695 3.871461 2.148957 3.396116 47 H 2.148134 3.871904 1.084080 3.404997 2.155288 48 H 3.870495 2.148194 3.404940 1.084142 2.154594 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229945 3.324479 0.000000 34 H 9.832462 2.600339 1.779574 0.000000 35 H 8.272795 3.058820 4.255746 4.717518 0.000000 36 H 10.003951 2.497802 4.736525 4.539433 1.776681 37 H 9.097538 2.479702 4.891975 4.857331 1.774822 38 H 8.616322 4.034460 2.553395 3.474516 3.463065 39 H 10.468926 4.281151 4.507383 4.623569 3.497879 40 H 13.900893 4.514728 6.140995 4.682584 6.493064 41 H 12.953404 5.773668 6.575999 6.170832 5.545576 42 H 11.794012 4.750651 3.641008 2.545077 6.731752 43 H 6.630682 5.161681 4.657621 5.256159 5.931054 44 H 11.101111 6.907212 4.770728 5.186336 7.115242 45 H 4.585079 6.837326 5.980256 7.034364 6.637979 46 H 4.601962 5.569639 4.236681 5.782606 3.917457 47 H 2.672993 8.953354 7.704900 9.042399 8.149808 48 H 2.675110 8.045895 6.467188 8.129166 6.150951 36 37 38 39 40 36 H 0.000000 37 H 1.773317 0.000000 38 H 3.967305 4.805630 0.000000 39 H 3.106358 4.656291 2.418314 0.000000 40 H 5.015804 6.213955 6.027334 4.947686 0.000000 41 H 4.496516 6.265295 4.757497 2.498573 4.295687 42 H 6.249113 7.040891 4.525762 5.268641 4.283229 43 H 6.834179 5.632812 6.630759 8.308573 9.340944 44 H 7.179408 8.307607 3.721483 4.599519 6.796007 45 H 7.954313 6.668911 7.476407 9.284454 11.194596 46 H 5.593624 5.068745 4.187100 5.924937 9.419257 47 H 9.702663 8.500371 8.802316 10.710362 13.280724 48 H 7.897332 7.324897 6.270205 7.989365 11.843395 41 42 43 44 45 41 H 0.000000 42 H 6.056849 0.000000 43 H 10.454138 7.573380 0.000000 44 H 5.576930 4.162659 9.346100 0.000000 45 H 11.632347 9.326315 2.300816 10.309583 0.000000 46 H 8.412707 7.795696 4.762597 7.313016 4.292190 47 H 13.167694 11.193487 4.724833 11.461025 2.458074 48 H 10.446826 9.977337 6.318497 8.879802 4.954915 46 47 48 46 H 0.000000 47 H 4.955521 0.000000 48 H 2.483000 4.298710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832845 0.0629470 0.0598725 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0748958383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0327123246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000003 -0.000007 -0.000004 Rot= 1.000000 0.000005 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000006 -0.000003 Rot= 1.000000 0.000004 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3341 2937. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2059 124. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 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 0.000000746 -0.000002728 0.000001681 2 9 0.000000272 -0.000001133 -0.000000135 3 9 0.000004514 0.000000841 0.000000815 4 8 0.000001213 0.000000589 0.000002187 5 7 0.000006676 -0.000004217 -0.000000671 6 7 -0.000000121 0.000000930 -0.000003204 7 7 0.000000336 -0.000000046 0.000003637 8 7 0.000002038 0.000002718 0.000005265 9 7 0.000002845 0.000002482 -0.000000251 10 6 -0.000000213 0.000001518 -0.000002216 11 6 -0.000001390 -0.000003127 0.000000535 12 6 0.000000231 0.000001832 0.000003821 13 6 0.000000660 -0.000000049 -0.000000276 14 6 0.000000620 -0.000000331 -0.000002330 15 6 0.000001434 0.000000560 -0.000002099 16 6 -0.000003423 -0.000000022 -0.000001114 17 6 -0.000002711 0.000000135 -0.000002310 18 6 -0.000001357 -0.000002843 -0.000001549 19 6 0.000004929 -0.000000730 0.000002880 20 6 0.000003441 0.000002571 0.000000542 21 6 -0.000005488 0.000000875 -0.000000159 22 6 -0.000000740 -0.000000941 0.000000575 23 6 -0.000007514 0.000000355 -0.000003540 24 6 -0.000000924 0.000000822 0.000000748 25 6 -0.000004029 -0.000000818 -0.000000323 26 6 0.000002029 -0.000002519 0.000002443 27 6 0.000000399 0.000001976 -0.000004263 28 6 0.000002191 -0.000000570 0.000002659 29 6 -0.000002120 0.000000817 -0.000000588 30 6 0.000001863 0.000001797 -0.000001553 31 6 -0.000006196 -0.000002622 0.000002371 32 1 -0.000001142 0.000001729 -0.000001872 33 1 -0.000000075 -0.000001132 0.000000808 34 1 0.000000688 -0.000001645 0.000000260 35 1 0.000000505 0.000001147 -0.000001599 36 1 0.000001026 0.000001133 -0.000000647 37 1 -0.000000383 0.000001083 -0.000001378 38 1 -0.000001556 0.000000359 0.000000402 39 1 -0.000000057 0.000001057 0.000000304 40 1 -0.000001156 -0.000000632 -0.000000377 41 1 -0.000000368 0.000001518 -0.000000511 42 1 0.000001080 -0.000001941 0.000000444 43 1 0.000000205 -0.000001463 -0.000000585 44 1 0.000000608 0.000000256 0.000002634 45 1 0.000000020 -0.000000524 -0.000002187 46 1 0.000000784 0.000000367 0.000000789 47 1 -0.000000116 -0.000000672 -0.000000330 48 1 -0.000000274 0.000001239 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007514 RMS 0.000002065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004658 RMS 0.000000975 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 19 20 21 22 23 24 25 26 DE= 8.18D-10 DEPred=-2.30D-10 R=-3.56D+00 Trust test=-3.56D+00 RLast= 4.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 0 Eigenvalues --- 0.00046 0.00276 0.00332 0.00490 0.00599 Eigenvalues --- 0.00783 0.01056 0.01209 0.01468 0.01556 Eigenvalues --- 0.01722 0.01807 0.01990 0.02072 0.02114 Eigenvalues --- 0.02145 0.02151 0.02164 0.02195 0.02199 Eigenvalues --- 0.02212 0.02218 0.02222 0.02247 0.02252 Eigenvalues --- 0.02270 0.02278 0.02287 0.02322 0.02470 Eigenvalues --- 0.02507 0.02731 0.03046 0.03523 0.03832 Eigenvalues --- 0.04771 0.05058 0.05184 0.05582 0.05632 Eigenvalues --- 0.05696 0.05809 0.06340 0.06424 0.07041 Eigenvalues --- 0.07897 0.08097 0.08357 0.09345 0.12338 Eigenvalues --- 0.14110 0.14772 0.15802 0.15927 0.15975 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16016 Eigenvalues --- 0.16030 0.16065 0.16121 0.16326 0.17132 Eigenvalues --- 0.17821 0.19624 0.20277 0.21856 0.22278 Eigenvalues --- 0.22720 0.23117 0.23481 0.23862 0.24079 Eigenvalues --- 0.24347 0.24731 0.24851 0.24986 0.25026 Eigenvalues --- 0.25267 0.25606 0.25894 0.26306 0.26928 Eigenvalues --- 0.27742 0.28387 0.29500 0.30381 0.31242 Eigenvalues --- 0.31607 0.32542 0.32898 0.34168 0.34516 Eigenvalues --- 0.34537 0.34651 0.34821 0.34994 0.35115 Eigenvalues --- 0.35357 0.35485 0.35509 0.35527 0.35643 Eigenvalues --- 0.35668 0.35716 0.35988 0.36084 0.36220 Eigenvalues --- 0.36924 0.40244 0.40661 0.42161 0.42494 Eigenvalues --- 0.42992 0.43237 0.45098 0.45676 0.46111 Eigenvalues --- 0.46698 0.46843 0.47111 0.47668 0.47831 Eigenvalues --- 0.48110 0.49124 0.49657 0.50422 0.51904 Eigenvalues --- 0.53094 0.53537 0.54855 0.56328 0.60861 Eigenvalues --- 0.63661 0.65502 1.28284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.86724372D-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= 4.56167382D-04 Quartic linear search produced a step of -0.81106. Iteration 1 RMS(Cart)= 0.00010089 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 3.30169 0.00000 0.00000 0.00000 0.00000 3.30169 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53045 -0.00000 -0.00001 -0.00000 -0.00001 2.53044 R5 2.65417 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73713 -0.00000 -0.00001 0.00000 -0.00000 2.73712 R9 2.53597 0.00000 0.00001 0.00000 0.00001 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 -0.00000 2.49712 R14 2.56003 0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19120 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94592 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92688 0.00000 0.00001 -0.00000 0.00001 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90249 R19 2.89511 -0.00000 0.00000 -0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06740 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61467 -0.00000 -0.00001 0.00000 -0.00001 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61954 0.00000 0.00001 -0.00000 0.00001 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61755 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64520 0.00000 0.00001 0.00000 0.00001 2.64521 R41 2.64510 0.00000 0.00001 0.00000 0.00001 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04789 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00001 -0.00000 0.00001 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64350 0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R51 2.71343 -0.00000 -0.00001 -0.00000 -0.00001 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87701 -0.00000 -0.00002 -0.00000 -0.00002 1.87699 A3 2.09641 0.00000 0.00001 0.00000 0.00001 2.09643 A4 1.90991 -0.00000 -0.00001 0.00000 -0.00000 1.90991 A5 2.26943 0.00000 -0.00001 0.00000 -0.00001 2.26942 A6 1.95433 -0.00000 -0.00000 0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00001 1.87516 A10 1.90160 -0.00000 -0.00001 -0.00000 -0.00001 1.90159 A11 1.93026 -0.00000 0.00000 -0.00000 0.00000 1.93026 A12 1.92487 -0.00000 -0.00001 -0.00000 -0.00001 1.92486 A13 1.90871 -0.00000 -0.00001 -0.00000 -0.00001 1.90870 A14 1.92274 0.00000 0.00002 0.00000 0.00002 1.92276 A15 1.94291 0.00000 0.00001 0.00000 0.00001 1.94292 A16 1.95811 -0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85650 -0.00000 -0.00002 -0.00000 -0.00002 1.85648 A18 1.92457 -0.00000 -0.00001 -0.00000 -0.00001 1.92456 A19 1.90261 0.00000 0.00002 0.00000 0.00002 1.90263 A20 1.87594 0.00000 0.00001 0.00000 0.00001 1.87595 A21 1.93330 -0.00000 -0.00001 0.00000 -0.00001 1.93329 A22 1.89781 0.00000 0.00001 0.00000 0.00001 1.89782 A23 1.87906 0.00000 0.00000 -0.00000 0.00000 1.87907 A24 1.89663 -0.00000 -0.00001 -0.00000 -0.00001 1.89662 A25 1.94772 0.00000 0.00000 0.00000 0.00001 1.94773 A26 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91962 -0.00000 -0.00001 0.00000 -0.00001 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00001 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 0.00000 1.98577 A37 2.11482 0.00000 0.00001 -0.00000 0.00001 2.11483 A38 2.18259 -0.00000 -0.00001 0.00000 -0.00001 2.18258 A39 2.08224 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1.92168 A58 2.11217 0.00000 0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 -0.00000 0.00000 0.00000 2.24925 A60 2.06903 0.00000 -0.00000 0.00000 0.00000 2.06903 A61 2.08538 0.00000 0.00001 -0.00000 0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 -0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A66 2.00485 0.00000 0.00000 -0.00000 0.00000 2.00485 A67 2.12322 -0.00000 -0.00001 0.00000 -0.00001 2.12321 A68 2.15510 0.00000 0.00001 -0.00000 0.00001 2.15511 A69 2.10733 -0.00000 -0.00000 0.00000 -0.00000 2.10733 A70 2.10063 0.00000 -0.00000 0.00000 0.00000 2.10064 A71 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 0.00000 -0.00000 2.10593 A73 2.07495 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 A74 2.10230 0.00000 0.00001 -0.00000 0.00001 2.10231 A75 2.08963 -0.00000 -0.00000 0.00000 -0.00000 2.08962 A76 2.10111 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-3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00380 0.00000 0.00000 -0.00000 0.00000 0.00380 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-9.715761D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719691 2.594760 2 9 0 -3.548509 -0.954856 1.778518 3 9 0 -6.994529 -0.945075 -1.383013 4 8 0 -0.814695 0.222612 -1.278020 5 7 0 -2.097970 2.014385 0.698600 6 7 0 1.549817 -1.063080 0.252812 7 7 0 -1.832725 2.723073 -0.422897 8 7 0 -3.638159 3.568436 0.633443 9 7 0 8.612174 1.019633 -1.665195 10 6 0 -1.509666 -0.228776 -0.144026 11 6 0 -0.881539 -1.592040 0.276915 12 6 0 -1.347343 0.810985 0.992402 13 6 0 -2.997374 -0.431832 -0.467398 14 6 0 -0.813215 -2.562882 -0.906260 15 6 0 0.483075 -1.423724 0.893559 16 6 0 -3.942581 -0.781210 0.494749 17 6 0 -3.470305 -0.266405 -1.769014 18 6 0 2.649745 -0.992346 1.080792 19 6 0 -5.287166 -0.959102 0.221168 20 6 0 -4.810816 -0.435670 -2.096715 21 6 0 -3.181665 2.524955 1.303451 22 6 0 2.404306 -1.311074 2.387667 23 6 0 -5.698474 -0.778908 -1.090289 24 6 0 3.943166 -0.575760 0.505414 25 6 0 -2.782899 3.642503 -0.414543 26 6 0 5.141580 -0.713911 1.215425 27 6 0 3.975184 -0.026309 -0.781566 28 6 0 6.343822 -0.303444 0.662351 29 6 0 5.172826 0.385550 -1.344669 30 6 0 6.363302 0.250354 -0.622613 31 6 0 7.607174 0.675783 -1.200148 32 1 0 -1.539503 -2.010875 1.044076 33 1 0 -0.290335 1.069786 1.080949 34 1 0 -1.705025 0.422712 1.945140 35 1 0 -0.146049 -2.170457 -1.674241 36 1 0 -1.805632 -2.709181 -1.339338 37 1 0 -0.434457 -3.531925 -0.572773 38 1 0 -0.993047 1.173803 -1.371700 39 1 0 -2.753562 -0.004761 -2.537703 40 1 0 -5.985371 -1.226436 1.003839 41 1 0 -5.166828 -0.304919 -3.111220 42 1 0 -3.589782 2.111632 2.214442 43 1 0 3.087504 -1.316032 3.223790 44 1 0 -2.853542 4.391698 -1.189523 45 1 0 5.144365 -1.157783 2.205064 46 1 0 3.046728 0.073217 -1.331526 47 1 0 7.268790 -0.414804 1.216663 48 1 0 5.191345 0.812965 -2.340830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606250 4.266451 6.290062 0.000000 5 N 5.064245 3.476590 6.088334 2.960451 0.000000 6 N 2.560554 5.322821 8.700328 3.096348 4.793315 7 N 5.959200 4.617067 6.404792 2.831947 1.352905 8 N 7.145783 4.666841 5.975207 4.777047 2.188950 9 N 9.352724 12.792184 15.732415 9.468420 11.012912 10 C 3.850637 2.894866 5.668501 1.404521 2.467365 11 C 2.837048 3.126267 6.367306 2.390660 3.829337 12 C 3.656287 2.929386 6.373151 2.405143 1.448424 13 C 5.007407 2.370958 4.132677 2.418573 2.855251 14 C 3.925564 4.156395 6.407280 2.810194 5.017723 15 C 1.747181 4.154114 7.831121 3.018341 4.303532 16 C 5.225514 1.354071 3.587092 3.732833 3.355517 17 C 6.241870 3.614563 3.609674 2.744536 3.629659 18 C 2.536185 6.237514 9.954125 4.363767 5.632699 19 C 6.530944 2.334156 2.342795 4.862819 4.386403 20 C 7.387507 4.108577 2.353183 4.131898 4.601748 21 C 5.927749 3.531197 5.813445 4.191339 1.341984 22 C 1.717087 5.994494 10.133612 5.113846 5.846547 23 C 7.486017 3.589341 1.339051 4.988947 4.895533 24 C 3.984185 7.608528 11.105662 5.143469 6.575826 25 C 7.091302 5.150862 6.302510 4.039192 2.087818 26 C 4.712210 8.711646 12.413318 6.524688 7.753824 27 C 4.967137 8.001387 11.024540 4.821967 6.575600 28 C 6.085796 9.976391 13.509509 7.435465 8.754285 29 C 6.286283 9.360164 12.239958 5.990108 7.726094 30 C 6.763715 10.269467 13.432755 7.207909 8.743599 31 C 8.195605 11.661077 14.692528 8.434412 9.979325 32 H 2.780061 2.385516 6.064981 3.302415 4.078475 33 H 3.339756 3.898907 7.421388 2.560740 2.075091 34 H 3.322103 2.307356 6.397367 3.349849 2.059536 35 H 4.385144 4.997596 6.963337 2.516120 5.191654 36 H 4.794235 3.979486 5.480751 3.095340 5.152740 37 H 3.836549 4.676235 7.098086 3.839076 5.928340 38 H 5.209744 4.580988 6.364555 0.972291 2.492704 39 H 6.446262 4.490478 4.494809 2.323296 3.870454 40 H 6.937738 2.571416 2.606651 5.834597 5.070304 41 H 8.340396 5.191428 2.595571 4.751840 5.414037 42 H 5.801091 3.097593 5.820434 4.844254 2.129022 43 H 2.454607 6.801171 11.090881 6.153120 6.660135 44 H 8.040614 6.154502 6.757689 4.641768 3.128501 45 H 4.447790 8.705698 12.659869 7.039017 8.048819 46 H 4.889551 7.363862 10.092890 3.864682 5.861524 47 H 6.789964 10.845335 14.507990 8.483659 9.690487 48 H 7.106672 9.822386 12.349236 6.127853 7.988470 6 7 8 9 10 6 N 0.000000 7 N 5.121828 0.000000 8 N 6.964978 2.256122 0.000000 9 N 7.608766 10.655558 12.722059 0.000000 10 C 3.195932 2.982541 4.421963 10.311358 0.000000 11 C 2.488347 4.473778 5.861448 10.036095 1.558917 12 C 3.528831 2.427910 3.602808 10.310108 1.548844 13 C 4.646948 3.363304 4.198166 11.761082 1.535929 14 C 3.029320 5.405031 6.924165 10.111792 2.552273 15 C 1.295592 4.928682 6.478726 8.865633 2.544700 16 C 5.504945 4.192084 4.362491 12.865856 2.575324 17 C 5.470292 3.664789 4.528353 12.151171 2.546784 18 C 1.378548 6.013149 7.780655 6.865788 4.402717 19 C 6.837847 5.089832 4.836092 14.165641 3.864744 20 C 6.809668 4.652778 4.986156 13.508544 3.841014 21 C 6.030320 2.199811 1.321419 12.254529 3.531828 22 C 2.312846 6.490458 7.962305 7.771454 4.785396 23 C 7.377154 5.258641 5.110337 14.434677 4.329455 24 C 2.455484 6.716024 8.641021 5.390404 5.502321 25 C 6.431197 1.322215 1.354707 11.759730 4.084251 26 C 3.734876 7.945935 9.785756 4.831994 6.806066 27 C 2.833238 6.435802 8.537414 4.834921 5.525489 28 C 4.871062 8.785982 10.706644 3.509048 7.895131 29 C 4.216238 7.442541 9.574818 3.511967 6.817231 30 C 5.065679 8.563240 10.612095 2.595417 7.902039 31 C 6.467326 9.690573 11.755298 1.159536 9.222277 32 H 3.326908 4.964701 5.975089 10.935294 2.142044 33 H 2.936168 2.715489 4.201362 9.316569 2.161850 34 H 3.957973 3.303872 3.918307 10.946936 2.197092 35 H 2.795672 5.325164 7.103177 9.321117 2.823319 36 H 4.062466 5.509082 6.830703 11.069819 2.769256 37 H 3.273245 6.411132 7.882499 10.185852 3.500098 38 H 3.756174 2.001380 4.092857 9.610940 1.934246 39 H 5.236992 3.572314 4.858644 11.445112 2.706872 40 H 7.574285 5.905817 5.351392 15.008560 4.727035 41 H 7.550156 5.245195 5.600198 13.917842 4.710083 42 H 6.351556 3.227486 2.150389 12.850360 3.920047 43 H 3.354873 7.336304 8.706461 7.738183 5.801576 44 H 7.157130 2.100974 2.148626 11.960758 4.924211 45 H 4.091580 8.405177 10.096527 5.634336 7.117401 46 H 2.458056 5.626402 7.795215 5.655194 4.718271 47 H 5.835745 9.765859 11.626172 3.488179 8.885233 48 H 4.848427 7.527585 9.715918 3.493031 7.128444 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529469 0.000000 14 C 1.532027 3.908093 3.082941 0.000000 15 C 1.506901 2.890350 3.866468 2.493471 0.000000 16 C 3.174095 3.085126 1.393272 3.863951 4.489800 17 C 3.555959 3.645977 1.394716 3.616390 4.904884 18 C 3.670942 4.385947 5.882264 4.290345 2.217116 19 C 4.451210 4.387506 2.448526 4.884613 5.827835 20 C 4.733976 4.805459 2.437880 4.682203 6.159811 21 C 4.826386 2.529660 3.451443 6.031457 5.402814 22 C 3.915481 4.530427 6.172731 4.771732 2.436427 23 C 5.072800 5.079144 2.793635 5.204055 6.524032 24 C 4.935870 5.490875 7.009862 5.344589 3.583563 25 C 5.611927 3.472436 4.080318 6.529031 6.168012 26 C 6.158723 6.669421 8.315890 6.586336 4.723251 27 C 5.211492 5.672505 6.991403 5.420196 4.117479 28 C 7.349482 7.778490 9.410141 7.667384 5.971335 29 C 6.572345 6.939416 8.257717 6.687162 5.502445 30 C 7.529361 7.897887 9.386784 7.713439 6.299078 31 C 8.909713 9.220029 10.687384 9.026532 7.716497 32 H 1.094018 2.828867 2.627416 2.153141 2.111451 33 H 2.842764 1.091827 3.461256 4.173569 2.617416 34 H 2.742322 1.089220 2.867185 4.223693 3.050070 35 H 2.163913 4.176492 3.550963 1.090368 2.747181 36 H 2.171227 4.247188 2.714194 1.092635 3.446217 37 H 2.164487 4.705741 4.023707 1.092572 2.726996 38 H 3.221840 2.417879 2.722710 3.769853 3.749330 39 H 3.734435 3.886455 2.127909 3.601463 4.925732 40 H 5.168287 5.065819 3.424042 5.673250 6.472394 41 H 5.612473 5.716067 3.422344 5.377192 7.015083 42 H 4.980540 2.865937 3.743317 6.268907 5.552624 43 H 4.951117 5.401034 7.171640 5.816147 3.496373 44 H 6.468722 4.455440 4.879405 7.253231 7.020782 45 H 6.341754 6.891217 8.599824 6.866396 4.849576 46 H 4.559764 5.025217 6.126415 4.693510 3.710007 47 H 8.288357 8.705780 10.403387 8.627853 6.867914 48 H 7.036800 7.339270 8.492019 7.036268 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621691 6.789948 0.000000 19 C 1.383618 2.782380 7.983396 0.000000 20 C 2.754799 1.390327 8.128125 2.423525 0.000000 21 C 3.487653 4.161135 6.813687 4.212259 4.793805 22 C 6.644311 7.271890 1.367388 7.998521 8.540140 23 C 2.365484 2.384967 8.628553 1.386206 1.385151 24 C 7.888430 7.760687 1.475649 9.242660 9.133613 25 C 4.662715 4.193647 7.295990 5.277333 4.855269 26 C 9.112951 9.125332 2.510954 10.478903 10.492753 27 C 8.055424 7.514519 2.481611 9.363050 8.893311 28 C 10.298856 10.110885 3.780990 11.657804 11.491556 29 C 9.372056 8.678065 3.761302 10.661677 10.045550 30 C 10.417478 9.913682 4.270409 11.743429 11.291789 31 C 11.764028 11.132020 5.706264 13.075052 12.499825 32 H 2.754745 3.832055 4.311444 3.978489 4.800763 33 H 4.136269 4.474360 3.591163 5.461129 5.727014 34 H 2.925700 4.169656 4.659775 4.208708 5.169076 35 H 4.587829 3.832111 4.098124 5.611688 4.994799 36 H 3.412844 2.987125 5.353031 4.197504 3.843645 37 H 4.583990 4.616382 4.323892 5.549643 5.573303 38 H 4.000682 2.892899 4.896616 5.052323 4.206115 39 H 3.348493 1.083080 6.577580 3.865396 2.147661 40 H 2.151834 3.864704 8.638632 1.082374 3.408567 41 H 3.837793 2.163607 8.896311 3.398125 1.083080 42 H 3.383836 4.640825 7.060562 4.035301 5.154197 43 H 7.560145 8.308710 2.211074 8.903833 9.563800 44 H 5.548131 4.734356 8.026733 6.045133 5.287475 45 H 9.254165 9.528923 2.741256 10.620364 10.868871 46 H 7.274323 6.540524 2.666889 8.539925 7.911098 47 H 11.240563 11.147396 4.656993 12.607112 12.525804 48 H 9.695901 8.747353 4.628863 10.931753 10.082752 21 22 23 24 25 21 C 0.000000 22 C 6.862486 0.000000 23 C 4.793729 8.833710 0.000000 24 C 7.811178 2.540010 9.774905 0.000000 25 C 2.087925 7.700481 5.339109 7.992497 0.000000 26 C 8.931652 3.037009 11.082749 1.399785 9.188716 27 C 7.878879 3.763285 9.707800 1.399729 7.698478 28 C 9.957196 4.417219 12.178453 2.421144 10.001362 29 C 9.021480 4.947076 10.936445 2.420535 8.646758 30 C 9.999496 5.212820 12.114641 2.794990 9.757200 31 C 11.228824 6.624942 13.385383 4.230870 10.833846 32 H 4.830914 4.224760 4.834284 5.692923 5.969446 33 H 3.244505 3.825845 6.113912 4.578383 3.881784 34 H 2.647953 4.482013 5.158038 5.913697 4.134848 35 H 6.334707 4.872571 5.753854 4.900574 6.506175 36 H 6.022789 5.793863 4.352264 6.403379 6.492626 37 H 6.910366 4.664222 5.962952 5.391194 7.550670 38 H 3.711077 5.643533 5.102285 5.563338 3.195966 39 H 4.619221 7.250471 3.371471 7.377856 4.220332 40 H 4.692918 8.503460 2.160548 9.962312 5.997850 41 H 5.606995 9.411280 2.142773 9.805376 5.342034 42 H 1.080417 6.904637 4.870632 8.178518 3.147410 43 H 7.598906 1.079762 9.802714 2.944440 8.502128 44 H 3.131663 8.541831 5.902427 8.587415 1.080221 45 H 9.148674 2.750411 11.338874 2.161120 9.630504 46 H 7.193539 4.020120 8.789930 2.144556 6.896754 47 H 10.856413 5.083085 13.175907 3.404638 10.961707 48 H 9.290801 5.885390 11.076374 3.404059 8.677870 26 27 28 29 30 26 C 0.000000 27 C 2.412726 0.000000 28 C 1.385554 2.787857 0.000000 29 C 2.786372 1.386022 2.423648 0.000000 30 C 2.408484 2.409339 1.399358 1.398883 0.000000 31 C 3.720941 3.722835 2.454352 2.455845 1.435882 32 H 6.807962 6.138668 8.075138 7.516935 8.387212 33 H 5.718860 4.781739 6.787711 6.016471 6.916969 34 H 6.978567 6.316749 8.182713 7.624241 8.468822 35 H 6.199251 4.730624 7.145896 5.910348 7.024094 36 H 7.666268 6.397401 8.729715 7.633889 8.718028 37 H 6.498542 5.637187 7.608790 6.883608 7.779309 38 H 6.920284 5.145080 7.755596 6.216113 7.451829 39 H 8.770526 6.954172 9.648417 8.025166 9.319327 40 H 11.140758 10.190223 12.368409 11.516048 12.542567 41 H 11.187065 9.438289 12.113419 10.512179 11.808700 42 H 9.231382 8.412821 10.340119 9.614048 10.515565 43 H 2.935184 4.300493 4.264964 5.302336 5.289540 44 H 9.786368 8.143508 10.491202 8.971950 10.120392 45 H 1.084627 3.401055 2.132735 3.870825 3.385914 46 H 3.390418 1.083693 3.871465 2.148957 3.396115 47 H 2.148136 3.871910 1.084080 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229781 3.324493 0.000000 34 H 9.832290 2.600319 1.779573 0.000000 35 H 8.272745 3.058827 4.255709 4.717504 0.000000 36 H 10.003913 2.497823 4.736508 4.539458 1.776682 37 H 9.097595 2.479701 4.891963 4.857302 1.774825 38 H 8.616337 4.034447 2.553450 3.474547 3.463093 39 H 10.468861 4.281072 4.507414 4.623640 3.497846 40 H 13.900838 4.514721 6.141012 4.682638 6.493148 41 H 12.953344 5.773583 6.576039 6.170925 5.545572 42 H 11.793766 4.750628 3.640962 2.545051 6.731823 43 H 6.630684 5.161701 4.657649 5.256093 5.930988 44 H 11.101114 6.907142 4.770763 5.186334 7.115290 45 H 4.585070 6.837379 5.980105 7.034178 6.637996 46 H 4.601958 5.569600 4.236646 5.782546 3.917315 47 H 2.672987 8.953393 7.704725 9.042204 8.149815 48 H 2.675109 8.045867 6.467096 8.129068 6.150847 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967229 4.805640 0.000000 39 H 3.106210 4.656187 2.418262 0.000000 40 H 5.015898 6.213987 6.027241 4.947687 0.000000 41 H 4.496408 6.265191 4.757416 2.498574 4.295687 42 H 6.249223 7.040907 4.525811 5.268896 4.283352 43 H 6.834163 5.632787 6.630890 8.308568 9.340946 44 H 7.179349 8.307596 3.721489 4.599613 6.795780 45 H 7.954374 6.669046 7.476453 9.284425 11.194582 46 H 5.593496 5.068669 4.187205 5.924889 9.419228 47 H 9.702702 8.500502 8.802343 10.710319 13.280694 48 H 7.897226 7.324871 6.270257 7.989304 11.843350 41 42 43 44 45 41 H 0.000000 42 H 6.057184 0.000000 43 H 10.454124 7.573230 0.000000 44 H 5.576955 4.162659 9.346205 0.000000 45 H 11.632324 9.326011 2.300765 10.309534 0.000000 46 H 8.412658 7.795658 4.762623 7.313182 4.292192 47 H 13.167659 11.193168 4.724820 11.460969 2.458076 48 H 10.446766 9.977235 6.318526 8.879924 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483002 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832809 0.0629475 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0770940898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0349105886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000004 0.000006 0.000006 Rot= 1.000000 -0.000006 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000329 -0.000001769 -0.000000218 2 9 0.000000285 -0.000001041 -0.000000328 3 9 0.000000056 0.000000705 -0.000000432 4 8 -0.000000321 0.000000647 0.000000182 5 7 0.000000390 -0.000000858 0.000001201 6 7 -0.000000190 -0.000000351 -0.000001047 7 7 -0.000000008 0.000000584 0.000002343 8 7 0.000000042 0.000000397 0.000002374 9 7 0.000000283 0.000001057 0.000000345 10 6 0.000000200 0.000000248 -0.000000335 11 6 0.000000204 -0.000000705 -0.000000480 12 6 -0.000000113 -0.000000639 0.000000635 13 6 0.000000067 0.000000117 0.000000488 14 6 -0.000000053 0.000000809 -0.000001108 15 6 0.000000108 0.000000060 -0.000001427 16 6 0.000000181 -0.000000048 -0.000000918 17 6 -0.000000349 0.000000832 -0.000000408 18 6 0.000000297 -0.000000894 -0.000000422 19 6 -0.000000225 -0.000000250 -0.000000476 20 6 0.000000469 0.000001312 -0.000000180 21 6 -0.000000339 -0.000000681 0.000001122 22 6 -0.000000354 -0.000000974 -0.000000769 23 6 -0.000000249 0.000000521 0.000000046 24 6 -0.000000277 -0.000000093 -0.000000288 25 6 -0.000000319 -0.000000141 0.000001286 26 6 -0.000000204 -0.000001045 -0.000000172 27 6 -0.000000030 0.000000427 0.000000257 28 6 0.000000654 -0.000000064 -0.000000375 29 6 -0.000000177 0.000000902 -0.000000186 30 6 -0.000000008 0.000000195 0.000000388 31 6 -0.000000401 0.000000451 0.000000561 32 1 -0.000000258 -0.000000446 -0.000001141 33 1 -0.000000034 -0.000000596 0.000000664 34 1 0.000000150 -0.000001157 0.000000409 35 1 -0.000000016 0.000000868 -0.000001206 36 1 -0.000000022 0.000000741 -0.000001371 37 1 0.000000032 0.000000314 -0.000001850 38 1 0.000000268 0.000000732 0.000000704 39 1 -0.000000162 0.000001305 0.000000070 40 1 0.000000025 -0.000000581 -0.000000490 41 1 -0.000000044 0.000001692 -0.000000033 42 1 0.000000179 -0.000001482 0.000001182 43 1 0.000000039 -0.000001752 -0.000000637 44 1 -0.000000016 0.000000630 0.000002562 45 1 0.000000032 -0.000001211 -0.000000798 46 1 -0.000000014 0.000000699 0.000000046 47 1 -0.000000069 -0.000000702 -0.000000305 48 1 -0.000000036 0.000001234 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000630 RMS 0.000000150 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 23 26 27 DE= -9.16D-10 DEPred=-9.72D-10 R= 9.43D-01 Trust test= 9.43D-01 RLast= 5.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 0 Eigenvalues --- 0.00133 0.00265 0.00316 0.00411 0.00557 Eigenvalues --- 0.00694 0.01050 0.01117 0.01453 0.01584 Eigenvalues --- 0.01721 0.01814 0.01958 0.02089 0.02113 Eigenvalues --- 0.02151 0.02155 0.02158 0.02186 0.02200 Eigenvalues --- 0.02209 0.02213 0.02222 0.02234 0.02250 Eigenvalues --- 0.02277 0.02278 0.02287 0.02346 0.02476 Eigenvalues --- 0.02517 0.02720 0.03014 0.03258 0.03868 Eigenvalues --- 0.04783 0.04937 0.05084 0.05571 0.05633 Eigenvalues --- 0.05693 0.05849 0.06351 0.06681 0.07096 Eigenvalues --- 0.07803 0.08073 0.08511 0.09335 0.12272 Eigenvalues --- 0.13800 0.14983 0.15647 0.15952 0.15996 Eigenvalues --- 0.15998 0.16002 0.16004 0.16007 0.16015 Eigenvalues --- 0.16035 0.16078 0.16123 0.16309 0.17133 Eigenvalues --- 0.17811 0.19358 0.20395 0.21843 0.22359 Eigenvalues --- 0.22769 0.23121 0.23600 0.23977 0.24067 Eigenvalues --- 0.24349 0.24689 0.24768 0.24984 0.25047 Eigenvalues --- 0.25332 0.25593 0.25836 0.26231 0.27003 Eigenvalues --- 0.27636 0.28586 0.29499 0.30409 0.31233 Eigenvalues --- 0.31521 0.32534 0.32818 0.34191 0.34517 Eigenvalues --- 0.34553 0.34645 0.34825 0.35015 0.35108 Eigenvalues --- 0.35453 0.35483 0.35519 0.35540 0.35631 Eigenvalues --- 0.35651 0.35728 0.35994 0.36082 0.36219 Eigenvalues --- 0.36972 0.39783 0.40528 0.42193 0.42564 Eigenvalues --- 0.43119 0.43257 0.45212 0.45592 0.46204 Eigenvalues --- 0.46729 0.46869 0.47359 0.47612 0.47848 Eigenvalues --- 0.48053 0.48743 0.49445 0.50407 0.51848 Eigenvalues --- 0.53049 0.53411 0.54814 0.56207 0.61087 Eigenvalues --- 0.62793 0.65578 1.28540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.89586271D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74918 0.25082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30169 0.00000 -0.00000 0.00001 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55883 R4 2.53044 -0.00000 0.00000 -0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.222678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749451 -1.719664 2.594769 2 9 0 -3.548504 -0.954884 1.778516 3 9 0 -6.994527 -0.945088 -1.383014 4 8 0 -0.814694 0.222618 -1.278012 5 7 0 -2.097970 2.014386 0.698610 6 7 0 1.549820 -1.063092 0.252809 7 7 0 -1.832682 2.723099 -0.422862 8 7 0 -3.638167 3.568429 0.633414 9 7 0 8.612169 1.019621 -1.665210 10 6 0 -1.509666 -0.228774 -0.144019 11 6 0 -0.881538 -1.592039 0.276918 12 6 0 -1.347350 0.810982 0.992414 13 6 0 -2.997373 -0.431832 -0.467394 14 6 0 -0.813216 -2.562875 -0.906261 15 6 0 0.483075 -1.423720 0.893560 16 6 0 -3.942578 -0.781225 0.494748 17 6 0 -3.470306 -0.266395 -1.769009 18 6 0 2.649744 -0.992342 1.080793 19 6 0 -5.287163 -0.959122 0.221168 20 6 0 -4.810816 -0.435662 -2.096709 21 6 0 -3.181696 2.524937 1.303421 22 6 0 2.404299 -1.311040 2.387674 23 6 0 -5.698473 -0.778916 -1.090287 24 6 0 3.943165 -0.575762 0.505413 25 6 0 -2.782868 3.642516 -0.414540 26 6 0 5.141580 -0.713916 1.215421 27 6 0 3.975181 -0.026313 -0.781567 28 6 0 6.343822 -0.303449 0.662344 29 6 0 5.172823 0.385542 -1.344674 30 6 0 6.363300 0.250347 -0.622620 31 6 0 7.607172 0.675773 -1.200159 32 1 0 -1.539504 -2.010878 1.044076 33 1 0 -0.290342 1.069783 1.080970 34 1 0 -1.705037 0.422705 1.945148 35 1 0 -0.146066 -2.170437 -1.674250 36 1 0 -1.805636 -2.709186 -1.339326 37 1 0 -0.434439 -3.531913 -0.572784 38 1 0 -0.993013 1.173816 -1.371672 39 1 0 -2.753566 -0.004742 -2.537697 40 1 0 -5.985365 -1.226470 1.003838 41 1 0 -5.166830 -0.304903 -3.111213 42 1 0 -3.589848 2.111590 2.214386 43 1 0 3.087493 -1.315978 3.223801 44 1 0 -2.853484 4.391726 -1.189508 45 1 0 5.144366 -1.157789 2.205059 46 1 0 3.046725 0.073211 -1.331527 47 1 0 7.268791 -0.414809 1.216655 48 1 0 5.191340 0.812953 -2.340837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441122 0.000000 3 F 8.740247 4.676585 0.000000 4 O 4.606239 4.266449 6.290063 0.000000 5 N 5.064223 3.476609 6.088343 2.960450 0.000000 6 N 2.560557 5.322818 8.700327 3.096350 4.793326 7 N 5.959165 4.617106 6.404853 2.831958 1.352905 8 N 7.145770 4.666868 5.975196 4.777029 2.188951 9 N 9.352724 12.792181 15.732409 9.468415 11.012914 10 C 3.850626 2.894864 5.668502 1.404521 2.467366 11 C 2.837048 3.126254 6.367303 2.390660 3.829339 12 C 3.656266 2.929388 6.373150 2.405146 1.448424 13 C 5.007399 2.370957 4.132678 2.418573 2.855254 14 C 3.925575 4.156376 6.407272 2.810190 5.017721 15 C 1.747183 4.154104 7.831118 3.018336 4.303530 16 C 5.225503 1.354072 3.587093 3.732832 3.355530 17 C 6.241865 3.614562 3.609674 2.744537 3.629657 18 C 2.536185 6.237507 9.954122 4.363762 5.632696 19 C 6.530935 2.334157 2.342795 4.862821 4.386417 20 C 7.387502 4.108576 2.353183 4.131899 4.601747 21 C 5.927742 3.531206 5.813406 4.191320 1.341984 22 C 1.717086 5.994479 10.133604 5.113831 5.846522 23 C 7.486011 3.589340 1.339051 4.988948 4.895540 24 C 3.984185 7.608522 11.105658 5.143465 6.575827 25 C 7.091276 5.150901 6.302549 4.039183 2.087821 26 C 4.712211 8.711641 12.413315 6.524684 7.753825 27 C 4.967134 8.001381 11.024535 4.821963 6.575602 28 C 6.085797 9.976388 13.509506 7.435461 8.754286 29 C 6.286281 9.360160 12.239952 5.990104 7.726096 30 C 6.763714 10.269463 13.432751 7.207905 8.743601 31 C 8.195604 11.661073 14.692523 8.434408 9.979327 32 H 2.780066 2.385498 6.064977 3.302415 4.078478 33 H 3.339726 3.898905 7.421389 2.560748 2.075088 34 H 3.322087 2.307355 6.397361 3.349851 2.059539 35 H 4.385164 4.997573 6.963312 2.516104 5.191641 36 H 4.794239 3.979460 5.480742 3.095352 5.152745 37 H 3.836565 4.676226 7.098091 3.839068 5.928340 38 H 5.209708 4.581002 6.364594 0.972290 2.492701 39 H 6.446261 4.490478 4.494807 2.323300 3.870448 40 H 6.937726 2.571416 2.606654 5.834597 5.070321 41 H 8.340393 5.191426 2.595570 4.751841 5.414033 42 H 5.801096 3.097573 5.820344 4.844227 2.129020 43 H 2.454605 6.801154 11.090871 6.153101 6.660100 44 H 8.040583 6.154548 6.757757 4.641763 3.128504 45 H 4.447793 8.705693 12.659867 7.039013 8.048821 46 H 4.889547 7.363856 10.092884 3.864679 5.861527 47 H 6.789966 10.845332 14.507987 8.483655 9.690488 48 H 7.106669 9.822382 12.349230 6.127849 7.988474 6 7 8 9 10 6 N 0.000000 7 N 5.121825 0.000000 8 N 6.964988 2.256121 0.000000 9 N 7.608763 10.655524 12.722061 0.000000 10 C 3.195937 2.982558 4.421953 10.311356 0.000000 11 C 2.488346 4.473789 5.861444 10.036091 1.558918 12 C 3.528847 2.427910 3.602810 10.310117 1.548845 13 C 4.646950 3.363344 4.198152 11.761078 1.535929 14 C 3.029311 5.405044 6.924148 10.111783 2.552269 15 C 1.295592 4.928672 6.478724 8.865630 2.544697 16 C 5.504945 4.192131 4.362497 12.865852 2.575323 17 C 5.470295 3.664833 4.528321 12.151165 2.546785 18 C 1.378549 6.013121 7.780656 6.865788 4.402715 19 C 6.837846 5.089889 4.836098 14.165637 3.864745 20 C 6.809669 4.652829 4.986123 13.508537 3.841014 21 C 6.030338 2.199809 1.321420 12.254550 3.531811 22 C 2.312847 6.490408 7.962289 7.771454 4.785383 23 C 7.377154 5.258698 5.110324 14.434672 4.329455 24 C 2.455484 6.715995 8.641024 5.390404 5.502320 25 C 6.431196 1.322214 1.354708 11.759704 4.084252 26 C 3.734875 7.945903 9.785764 4.831995 6.806065 27 C 2.833236 6.435776 8.537413 4.834921 5.525487 28 C 4.871062 8.785948 10.706652 3.509048 7.895130 29 C 4.216236 7.442513 9.574818 3.511966 6.817229 30 C 5.065677 8.563207 10.612098 2.595418 7.902038 31 C 6.467324 9.690540 11.755301 1.159536 9.222275 32 H 3.326909 4.964716 5.975089 10.935293 2.142044 33 H 2.936188 2.715470 4.201365 9.316584 2.161851 34 H 3.957991 3.303873 3.918318 10.946951 2.197093 35 H 2.795675 5.325161 7.103145 9.321118 2.823307 36 H 4.062463 5.509116 6.830690 11.069818 2.769260 37 H 3.273219 6.411142 7.882490 10.185822 3.500097 38 H 3.756154 2.001390 4.092845 9.610904 1.934250 39 H 5.236999 3.572349 4.858603 11.445108 2.706875 40 H 7.574281 5.905874 5.351411 15.008556 4.727034 41 H 7.550157 5.245243 5.600156 13.917834 4.710083 42 H 6.351581 3.227484 2.150392 12.850405 3.920018 43 H 3.354874 7.336240 8.706436 7.738184 5.801560 44 H 7.157122 2.100976 2.148626 11.960710 4.924218 45 H 4.091579 8.405145 10.096539 5.634337 7.117400 46 H 2.458054 5.626383 7.795211 5.655193 4.718269 47 H 5.835743 9.765822 11.626181 3.488180 8.885232 48 H 4.848424 7.527561 9.715916 3.493030 7.128442 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532025 3.908091 3.082935 0.000000 15 C 1.506900 2.890350 3.866466 2.493471 0.000000 16 C 3.174088 3.085126 1.393271 3.863937 4.489795 17 C 3.555962 3.645975 1.394717 3.616390 4.904884 18 C 3.670941 4.385949 5.882261 4.290344 2.217115 19 C 4.451204 4.387506 2.448528 4.884600 5.827830 20 C 4.733977 4.805455 2.437879 4.682201 6.159809 21 C 4.826378 2.529662 3.451412 6.031436 5.402816 22 C 3.915479 4.530408 6.172721 4.771740 2.436427 23 C 5.072798 5.079142 2.793636 5.204047 6.524029 24 C 4.935867 5.490881 7.009860 5.344585 3.583561 25 C 5.611929 3.472437 4.080333 6.529027 6.168003 26 C 6.158721 6.669427 8.315889 6.586333 4.723250 27 C 5.211489 5.672514 6.991400 5.420188 4.117476 28 C 7.349480 7.778498 9.410140 7.667380 5.971334 29 C 6.572342 6.939426 8.257713 6.687154 5.502441 30 C 7.529358 7.897896 9.386781 7.713432 6.299075 31 C 8.909710 9.220039 10.687381 9.026524 7.716494 32 H 1.094018 2.828866 2.627415 2.153139 2.111453 33 H 2.842765 1.091827 3.461257 4.173570 2.617414 34 H 2.742323 1.089221 2.867181 4.223691 3.050075 35 H 2.163913 4.176486 3.550944 1.090368 2.747190 36 H 2.171225 4.247190 2.714193 1.092635 3.446215 37 H 2.164487 4.705740 4.023710 1.092572 2.726990 38 H 3.221837 2.417872 2.722735 3.769853 3.749308 39 H 3.734442 3.886455 2.127911 3.601470 4.925735 40 H 5.168278 5.065819 3.424042 5.673233 6.472386 41 H 5.612475 5.716063 3.422343 5.377193 7.015083 42 H 4.980522 2.865937 3.743256 6.268871 5.552630 43 H 4.951115 5.401007 7.171627 5.816158 3.496373 44 H 6.468727 4.455441 4.879433 7.253234 7.020770 45 H 6.341753 6.891223 8.599822 6.866394 4.849576 46 H 4.559759 5.025226 6.126411 4.693500 3.710002 47 H 8.288356 8.705787 10.403386 8.627849 6.867913 48 H 7.036795 7.339280 8.492014 7.036257 6.134476 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789947 0.000000 19 C 1.383619 2.782381 7.983392 0.000000 20 C 2.754796 1.390326 8.128122 2.423525 0.000000 21 C 3.487635 4.161088 6.813700 4.212235 4.793752 22 C 6.644300 7.271882 1.367388 7.998511 8.540132 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888426 7.760686 1.475648 9.242657 9.133610 25 C 4.662748 4.193655 7.295972 5.277375 4.855286 26 C 9.112949 9.125331 2.510954 10.478900 10.492751 27 C 8.055420 7.514516 2.481609 9.363046 8.893307 28 C 10.298854 10.110883 3.780990 11.657803 11.491554 29 C 9.372052 8.678061 3.761300 10.661673 10.045545 30 C 10.417474 9.913678 4.270408 11.743427 11.291785 31 C 11.764024 11.132016 5.706263 13.075049 12.499820 32 H 2.754736 3.832057 4.311446 3.978481 4.800762 33 H 4.136268 4.474362 3.591166 5.461129 5.727014 34 H 2.925696 4.169651 4.659784 4.208703 5.169068 35 H 4.587806 3.832091 4.098137 5.611664 4.994778 36 H 3.412826 2.987136 5.353031 4.197486 3.843650 37 H 4.583989 4.616389 4.323878 5.549644 5.573311 38 H 4.000706 2.892934 4.896581 5.052355 4.206152 39 H 3.348493 1.083079 6.577582 3.865397 2.147659 40 H 2.151835 3.864705 8.638625 1.082374 3.408568 41 H 3.837790 2.163606 8.896309 3.398124 1.083080 42 H 3.383777 4.640747 7.060591 4.035228 5.154105 43 H 7.560132 8.308700 2.211073 8.903820 9.563789 44 H 5.548177 4.734384 8.026704 6.045195 5.287518 45 H 9.254162 9.528923 2.741256 10.620362 10.868870 46 H 7.274317 6.540520 2.666887 8.539921 7.911093 47 H 11.240560 11.147394 4.656994 12.607111 12.525802 48 H 9.695897 8.747347 4.628861 10.931749 10.082746 21 22 23 24 25 21 C 0.000000 22 C 6.862482 0.000000 23 C 4.793688 8.833701 0.000000 24 C 7.811196 2.540009 9.774901 0.000000 25 C 2.087926 7.700443 5.339143 7.992478 0.000000 26 C 8.931676 3.037012 11.082746 1.399785 9.188697 27 C 7.878893 3.763281 9.707796 1.399728 7.698458 28 C 9.957221 4.417222 12.178450 2.421144 10.001340 29 C 9.021496 4.947073 10.936441 2.420535 8.646736 30 C 9.999517 5.212819 12.114638 2.794990 9.757177 31 C 11.228846 6.624942 13.385379 4.230870 10.833821 32 H 4.830907 4.224762 4.834279 5.692923 5.969454 33 H 3.244516 3.825818 6.113912 4.578391 3.881777 34 H 2.647964 4.482002 5.158031 5.913709 4.134856 35 H 6.334675 4.872592 5.753830 4.900584 6.506153 36 H 6.022765 5.793867 4.352257 6.403380 6.492637 37 H 6.910354 4.664228 5.962957 5.391173 7.550669 38 H 3.711062 5.643485 5.102322 5.563301 3.195961 39 H 4.619173 7.250466 3.371471 7.377857 4.220326 40 H 4.692905 8.503447 2.160548 9.962306 5.997900 41 H 5.606937 9.411273 2.142773 9.805374 5.342045 42 H 1.080417 6.904652 4.870542 8.178553 3.147412 43 H 7.598896 1.079762 9.802703 2.944439 8.502078 44 H 3.131664 8.541783 5.902487 8.587382 1.080221 45 H 9.148701 2.750419 11.338872 2.161120 9.630487 46 H 7.193548 4.020114 8.789926 2.144556 6.896735 47 H 10.856441 5.083089 13.175905 3.404638 10.961685 48 H 9.290815 5.885386 11.076369 3.404058 8.677848 26 27 28 29 30 26 C 0.000000 27 C 2.412726 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786372 1.386023 2.423648 0.000000 30 C 2.408484 2.409339 1.399357 1.398884 0.000000 31 C 3.720941 3.722835 2.454352 2.455845 1.435882 32 H 6.807963 6.138667 8.075139 7.516933 8.387212 33 H 5.718867 4.781753 6.787721 6.016486 6.916982 34 H 6.978580 6.316762 8.182727 7.624255 8.468837 35 H 6.199262 4.730627 7.145906 5.910349 7.024099 36 H 7.666267 6.397402 8.729715 7.633889 8.718028 37 H 6.498521 5.637160 7.608768 6.883578 7.779281 38 H 6.920247 5.145045 7.755558 6.216078 7.451792 39 H 8.770527 6.954171 9.648417 8.025164 9.319325 40 H 11.140753 10.190217 12.368405 11.516042 12.542562 41 H 11.187063 9.438285 12.113416 10.512173 11.808695 42 H 9.231428 8.412850 10.340167 9.614081 10.515607 43 H 2.935190 4.300488 4.264968 5.302332 5.289540 44 H 9.786333 8.143473 10.491161 8.971911 10.120350 45 H 1.084627 3.401054 2.132736 3.870825 3.385914 46 H 3.390417 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404947 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229795 3.324491 0.000000 34 H 9.832305 2.600319 1.779572 0.000000 35 H 8.272749 3.058827 4.255711 4.717501 0.000000 36 H 10.003913 2.497812 4.736513 4.539453 1.776682 37 H 9.097567 2.479709 4.891960 4.857304 1.774825 38 H 8.616301 4.034448 2.553434 3.474542 3.463077 39 H 10.468858 4.281078 4.507419 4.623638 3.497832 40 H 13.900834 4.514708 6.141010 4.682633 6.493122 41 H 12.953338 5.773584 6.576039 6.170917 5.545553 42 H 11.793809 4.750608 3.640980 2.545061 6.731781 43 H 6.630685 5.161704 4.657612 5.256074 5.931012 44 H 11.101069 6.907154 4.770752 5.186341 7.115271 45 H 4.585070 6.837380 5.980110 7.034191 6.638009 46 H 4.601958 5.569597 4.236663 5.782559 3.917311 47 H 2.672987 8.953395 7.704733 9.042219 8.149825 48 H 2.675109 8.045864 6.467114 8.129082 6.150842 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967255 4.805634 0.000000 39 H 3.106233 4.656197 2.418297 0.000000 40 H 5.015874 6.213983 6.027271 4.947688 0.000000 41 H 4.496419 6.265201 4.757453 2.498572 4.295687 42 H 6.249173 7.040884 4.525791 5.268826 4.283290 43 H 6.834169 5.632799 6.630835 8.308560 9.340931 44 H 7.179373 8.307598 3.721489 4.599624 6.795850 45 H 7.954372 6.669029 7.476417 9.284427 11.194577 46 H 5.593496 5.068640 4.187174 5.924888 9.419222 47 H 9.702702 8.500480 8.802304 10.710319 13.280690 48 H 7.897225 7.324839 6.270225 7.989300 11.843345 41 42 43 44 45 41 H 0.000000 42 H 6.057088 0.000000 43 H 10.454115 7.573244 0.000000 44 H 5.576993 4.162661 9.346143 0.000000 45 H 11.632323 9.326062 2.300779 10.309501 0.000000 46 H 8.412653 7.795677 4.762616 7.313153 4.292191 47 H 13.167657 11.193221 4.724826 11.460927 2.458076 48 H 10.446759 9.977263 6.318521 8.879885 4.954917 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483002 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832810 0.0629476 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0777495722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0355660219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2631 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3609 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000286 -0.000000805 -0.000001125 2 9 -0.000000104 -0.000000835 -0.000000474 3 9 0.000000371 0.000000810 -0.000000231 4 8 0.000000130 0.000000790 0.000000266 5 7 -0.000000012 0.000000184 0.000000819 6 7 0.000000008 0.000000144 -0.000000322 7 7 0.000000148 -0.000001110 0.000000039 8 7 -0.000000955 -0.000001356 0.000002006 9 7 0.000000006 0.000000998 0.000000560 10 6 -0.000000156 0.000000348 -0.000000002 11 6 -0.000000171 -0.000000283 -0.000000771 12 6 0.000000151 -0.000000189 0.000000509 13 6 0.000000169 0.000000187 -0.000000576 14 6 0.000000002 0.000000007 -0.000001728 15 6 -0.000000062 -0.000001213 -0.000000343 16 6 -0.000000404 -0.000000559 0.000000033 17 6 -0.000000055 0.000001109 -0.000000023 18 6 -0.000000296 -0.000000198 -0.000000428 19 6 0.000000618 -0.000000071 0.000000023 20 6 -0.000000020 0.000001068 -0.000000071 21 6 -0.000000175 -0.000000024 0.000001678 22 6 0.000000440 -0.000001897 -0.000000682 23 6 -0.000000623 0.000000552 -0.000000816 24 6 0.000000320 -0.000000400 -0.000000094 25 6 0.000000990 0.000000521 0.000004020 26 6 0.000000379 -0.000000534 -0.000000287 27 6 0.000000131 0.000000677 -0.000000757 28 6 -0.000000321 -0.000000773 0.000000391 29 6 -0.000000239 0.000000671 0.000000298 30 6 0.000000046 0.000000649 -0.000000274 31 6 -0.000000193 0.000000454 0.000000296 32 1 0.000000274 -0.000000406 -0.000001012 33 1 0.000000041 -0.000000707 0.000000635 34 1 -0.000000117 -0.000000951 0.000000193 35 1 0.000000007 0.000000892 -0.000001077 36 1 0.000000076 0.000000724 -0.000001407 37 1 -0.000000116 0.000000357 -0.000001828 38 1 -0.000000378 0.000000697 0.000000821 39 1 0.000000169 0.000001482 0.000000135 40 1 -0.000000065 -0.000000565 -0.000000565 41 1 -0.000000095 0.000001654 -0.000000143 42 1 0.000000057 -0.000000980 0.000001166 43 1 0.000000146 -0.000001821 -0.000000818 44 1 0.000000024 0.000000502 0.000002404 45 1 -0.000000006 -0.000001242 -0.000000674 46 1 0.000000105 0.000000779 0.000000135 47 1 0.000000080 -0.000000686 -0.000000233 48 1 -0.000000039 0.000001352 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004020 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001110 RMS 0.000000227 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 19 20 23 24 25 26 27 28 DE= -9.09D-13 DEPred=-6.22D-11 R= 1.46D-02 Trust test= 1.46D-02 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00250 0.00266 0.00323 0.00462 0.00586 Eigenvalues --- 0.00754 0.01025 0.01199 0.01485 0.01581 Eigenvalues --- 0.01717 0.01807 0.01968 0.02031 0.02111 Eigenvalues --- 0.02127 0.02149 0.02162 0.02186 0.02205 Eigenvalues --- 0.02209 0.02217 0.02224 0.02245 0.02248 Eigenvalues --- 0.02266 0.02278 0.02286 0.02313 0.02471 Eigenvalues --- 0.02511 0.02814 0.03009 0.03497 0.03994 Eigenvalues --- 0.04790 0.04948 0.05057 0.05572 0.05632 Eigenvalues --- 0.05692 0.05811 0.06347 0.06814 0.07002 Eigenvalues --- 0.07822 0.08100 0.08560 0.09305 0.12196 Eigenvalues --- 0.13823 0.14797 0.15788 0.15895 0.15960 Eigenvalues --- 0.15993 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16031 0.16059 0.16114 0.16305 0.17158 Eigenvalues --- 0.17862 0.19315 0.20580 0.21682 0.22122 Eigenvalues --- 0.22620 0.22873 0.23322 0.23815 0.24072 Eigenvalues --- 0.24347 0.24735 0.24806 0.24850 0.24989 Eigenvalues --- 0.25307 0.25458 0.25891 0.26591 0.26773 Eigenvalues --- 0.27830 0.28572 0.29543 0.30525 0.31311 Eigenvalues --- 0.31459 0.32529 0.32804 0.34171 0.34514 Eigenvalues --- 0.34541 0.34671 0.34809 0.34983 0.35166 Eigenvalues --- 0.35372 0.35484 0.35503 0.35546 0.35633 Eigenvalues --- 0.35668 0.35713 0.36008 0.36103 0.36202 Eigenvalues --- 0.36738 0.40197 0.40530 0.42112 0.42378 Eigenvalues --- 0.42575 0.43231 0.44929 0.45693 0.46183 Eigenvalues --- 0.46702 0.46863 0.47119 0.47646 0.47821 Eigenvalues --- 0.48041 0.49138 0.49501 0.50302 0.51794 Eigenvalues --- 0.52996 0.53457 0.54849 0.56069 0.60945 Eigenvalues --- 0.63350 0.65420 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.92725038D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50016291D-03 Quartic linear search produced a step of -0.45629. Iteration 1 RMS(Cart)= 0.00003344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 0.00000 -0.00000 2.55883 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90990 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87596 -0.00000 -0.00000 0.00000 0.00000 1.87596 A21 1.93329 -0.00000 -0.00000 -0.00000 -0.00000 1.93329 A22 1.89781 0.00000 0.00000 -0.00000 0.00000 1.89782 A23 1.87907 0.00000 -0.00000 0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90865 -0.00000 0.00000 -0.00000 0.00000 1.90865 A27 2.14703 0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 0.00000 -0.00000 2.10511 A29 2.03105 0.00000 0.00000 -0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 -0.00000 0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 0.00000 0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 0.00000 0.00000 2.00299 A46 2.07105 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.04732 0.00000 0.00000 -0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 0.00000 0.00000 1.92930 A55 2.14066 0.00000 0.00000 -0.00000 0.00000 2.14066 A56 2.21321 -0.00000 -0.00000 0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 0.00000 -0.00000 2.06903 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 0.00000 2.08217 A65 2.07776 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 -0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 -0.00000 0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 -0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A81 2.09482 0.00000 -0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00691 -0.00000 -0.00001 -0.00001 -0.00001 0.00690 D2 -3.13830 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D3 -0.00599 0.00000 0.00001 0.00001 0.00001 -0.00598 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82728 -0.00000 -0.00002 0.00001 -0.00001 -2.82729 D6 -0.74195 -0.00000 -0.00002 0.00001 -0.00001 -0.74196 D7 1.37387 -0.00000 -0.00002 0.00001 -0.00001 1.37386 D8 3.03542 0.00000 0.00001 0.00000 0.00001 3.03543 D9 0.01181 0.00000 0.00000 0.00001 0.00001 0.01182 D10 -1.03354 0.00000 0.00002 -0.00001 0.00001 -1.03353 D11 1.04951 0.00000 0.00002 -0.00001 0.00001 1.04952 D12 3.11566 0.00000 0.00002 -0.00001 0.00001 3.11567 D13 1.96257 0.00000 0.00002 -0.00001 0.00001 1.96257 D14 -2.23757 0.00000 0.00002 -0.00002 0.00000 -2.23757 D15 -0.17142 0.00000 0.00002 -0.00002 0.00001 -0.17142 D16 -0.01814 -0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.02636 0.00000 -0.00000 0.00000 0.00000 -3.02636 D19 0.11948 0.00000 -0.00000 0.00000 0.00000 0.11948 D20 -0.00573 0.00000 0.00000 0.00001 0.00001 -0.00572 D21 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D22 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12672 -0.00000 -0.00000 0.00001 0.00000 -3.12672 D24 -0.00206 -0.00000 -0.00001 -0.00001 -0.00002 -0.00208 D25 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D26 0.01560 -0.00000 -0.00000 -0.00000 -0.00001 0.01559 D27 -3.13046 -0.00000 -0.00000 -0.00000 -0.00001 -3.13047 D28 -0.00835 0.00000 0.00001 0.00001 0.00002 -0.00833 D29 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D30 -0.90220 -0.00000 0.00000 -0.00000 -0.00000 -0.90220 D31 1.26400 0.00000 0.00000 -0.00000 -0.00000 1.26400 D32 -2.97265 -0.00000 -0.00000 -0.00000 -0.00000 -2.97266 D33 -2.97260 0.00000 0.00000 -0.00000 -0.00000 -2.97260 D34 -0.80640 0.00000 0.00000 -0.00000 -0.00000 -0.80640 D35 1.24014 0.00000 0.00000 -0.00000 -0.00000 1.24014 D36 1.19358 -0.00000 0.00000 -0.00000 -0.00000 1.19358 D37 -2.92340 -0.00000 0.00000 -0.00000 -0.00000 -2.92340 D38 -0.87687 -0.00000 -0.00000 -0.00000 -0.00000 -0.87687 D39 1.23723 -0.00000 0.00000 -0.00000 0.00000 1.23723 D40 -0.84653 -0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 -0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 -0.00000 0.00000 0.00000 0.00000 1.20763 D44 -0.89840 -0.00000 0.00000 0.00000 0.00000 -0.89839 D45 -0.88318 0.00000 0.00000 -0.00000 0.00000 -0.88317 D46 -2.96694 0.00000 0.00000 0.00000 0.00000 -2.96693 D47 1.21022 0.00000 0.00000 0.00000 0.00000 1.21022 D48 -3.05757 0.00000 0.00000 0.00000 0.00001 -3.05756 D49 0.08103 0.00000 0.00000 0.00000 0.00000 0.08103 D50 1.16396 0.00000 0.00000 0.00000 0.00001 1.16396 D51 -1.98063 0.00000 0.00000 -0.00000 0.00000 -1.98063 D52 -0.95432 -0.00000 0.00000 0.00000 0.00001 -0.95432 D53 2.18428 -0.00000 0.00000 0.00000 0.00000 2.18428 D54 1.11752 0.00000 0.00001 -0.00001 0.00000 1.11752 D55 -0.98369 0.00000 0.00001 -0.00001 0.00000 -0.98369 D56 -3.07387 0.00000 0.00001 -0.00001 0.00000 -3.07387 D57 -1.06753 0.00000 0.00001 -0.00000 0.00000 -1.06753 D58 3.11444 -0.00000 0.00001 -0.00000 0.00000 3.11445 D59 1.02426 0.00000 0.00001 -0.00000 0.00000 1.02427 D60 -3.12310 0.00000 0.00001 -0.00001 0.00000 -3.12310 D61 1.05887 0.00000 0.00001 -0.00001 0.00000 1.05888 D62 -1.03131 0.00000 0.00001 -0.00001 0.00000 -1.03130 D63 1.92795 0.00000 0.00001 -0.00001 0.00000 1.92795 D64 -1.21769 0.00000 0.00001 0.00000 0.00001 -1.21768 D65 -2.17885 0.00000 0.00001 -0.00001 0.00000 -2.17885 D66 0.95869 0.00000 0.00001 -0.00000 0.00001 0.95870 D67 -0.10691 0.00000 0.00001 -0.00001 0.00000 -0.10691 D68 3.03063 0.00000 0.00001 0.00000 0.00001 3.03064 D69 -0.00107 0.00000 -0.00000 0.00000 0.00000 -0.00107 D70 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13389 D71 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D74 0.01367 0.00000 0.00000 0.00000 0.00000 0.01367 D75 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 -0.00000 -0.00000 -0.00000 -0.00000 -3.13073 D77 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D78 -0.00156 -0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 0.00000 0.00000 -0.00000 0.00000 -3.13666 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00001 -0.00001 0.00424 D86 -3.12281 -0.00000 -0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 0.00000 -0.00001 -0.00001 3.13061 D88 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D89 -2.93457 0.00000 -0.00001 0.00006 0.00005 -2.93452 D90 0.20891 0.00000 -0.00001 0.00006 0.00005 0.20896 D91 0.22278 0.00000 -0.00001 0.00006 0.00005 0.22283 D92 -2.91693 0.00000 -0.00001 0.00006 0.00005 -2.91688 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 -0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 0.00000 -0.00000 0.00000 0.00000 -3.12964 D102 0.02637 0.00000 -0.00000 0.00001 0.00001 0.02638 D103 0.01006 -0.00000 -0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 -0.00000 0.00001 0.00000 -3.11710 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D111 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12248 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.848860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749452 -1.719655 2.594778 2 9 0 -3.548508 -0.954857 1.778521 3 9 0 -6.994526 -0.945080 -1.383014 4 8 0 -0.814690 0.222602 -1.278014 5 7 0 -2.097963 2.014384 0.698596 6 7 0 1.549816 -1.063096 0.252813 7 7 0 -1.832684 2.723082 -0.422888 8 7 0 -3.638160 3.568427 0.633397 9 7 0 8.612161 1.019653 -1.665197 10 6 0 -1.509664 -0.228781 -0.144020 11 6 0 -0.881541 -1.592046 0.276929 12 6 0 -1.347344 0.810982 0.992406 13 6 0 -2.997372 -0.431836 -0.467394 14 6 0 -0.813221 -2.562893 -0.906242 15 6 0 0.483074 -1.423725 0.893568 16 6 0 -3.942580 -0.781213 0.494751 17 6 0 -3.470302 -0.266409 -1.769011 18 6 0 2.649743 -0.992345 1.080794 19 6 0 -5.287165 -0.959106 0.221170 20 6 0 -4.810812 -0.435672 -2.096712 21 6 0 -3.181684 2.524943 1.303411 22 6 0 2.404304 -1.311044 2.387675 23 6 0 -5.698472 -0.778911 -1.090288 24 6 0 3.943162 -0.575761 0.505412 25 6 0 -2.782863 3.642507 -0.414559 26 6 0 5.141585 -0.713969 1.215397 27 6 0 3.975169 -0.026254 -0.781545 28 6 0 6.343826 -0.303495 0.662323 29 6 0 5.172808 0.385609 -1.344648 30 6 0 6.363293 0.250362 -0.622616 31 6 0 7.607164 0.675796 -1.200151 32 1 0 -1.539508 -2.010873 1.044091 33 1 0 -0.290335 1.069781 1.080957 34 1 0 -1.705029 0.422713 1.945144 35 1 0 -0.146068 -2.170466 -1.674233 36 1 0 -1.805641 -2.709204 -1.339307 37 1 0 -0.434449 -3.531930 -0.572754 38 1 0 -0.993016 1.173798 -1.371684 39 1 0 -2.753558 -0.004766 -2.537701 40 1 0 -5.985370 -1.226441 1.003841 41 1 0 -5.166825 -0.304922 -3.111218 42 1 0 -3.589829 2.111606 2.214383 43 1 0 3.087502 -1.315978 3.223798 44 1 0 -2.853482 4.391709 -1.189535 45 1 0 5.144376 -1.157891 2.205013 46 1 0 3.046706 0.073311 -1.331486 47 1 0 7.268801 -0.414898 1.216615 48 1 0 5.191319 0.813068 -2.340791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441133 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606237 4.266448 6.290062 0.000000 5 N 5.064221 3.476595 6.088338 2.960449 0.000000 6 N 2.560557 5.322820 8.700324 3.096342 4.793318 7 N 5.959166 4.617087 6.404831 2.831952 1.352905 8 N 7.145766 4.666845 5.975186 4.777031 2.188951 9 N 9.352720 12.792176 15.732402 9.468406 11.012890 10 C 3.850627 2.894864 5.668501 1.404521 2.467365 11 C 2.837050 3.126261 6.367304 2.390661 3.829337 12 C 3.656265 2.929384 6.373150 2.405144 1.448423 13 C 5.007402 2.370957 4.132677 2.418573 2.855252 14 C 3.925575 4.156384 6.407274 2.810195 5.017722 15 C 1.747183 4.154111 7.831119 3.018335 4.303529 16 C 5.225510 1.354072 3.587092 3.732832 3.355522 17 C 6.241867 3.614563 3.609674 2.744537 3.629658 18 C 2.536185 6.237512 9.954120 4.363755 5.632691 19 C 6.530942 2.334156 2.342795 4.862820 4.386409 20 C 7.387506 4.108576 2.353183 4.131898 4.601747 21 C 5.927738 3.531189 5.813407 4.191323 1.341985 22 C 1.717087 5.994490 10.133609 5.113830 5.846526 23 C 7.486017 3.589341 1.339050 4.988948 4.895536 24 C 3.984184 7.608524 11.105655 5.143456 6.575816 25 C 7.091273 5.150881 6.302537 4.039185 2.087819 26 C 4.712210 8.711651 12.413313 6.524682 7.753841 27 C 4.967133 8.001372 11.024528 4.821945 6.575557 28 C 6.085796 9.976395 13.509503 7.435458 8.754295 29 C 6.286278 9.360150 12.239944 5.990087 7.726051 30 C 6.763712 10.269460 13.432744 7.207895 8.743582 31 C 8.195601 11.661069 14.692516 8.434398 9.979305 32 H 2.780068 2.385507 6.064980 3.302415 4.078472 33 H 3.339726 3.898903 7.421388 2.560743 2.075089 34 H 3.322085 2.307353 6.397365 3.349850 2.059538 35 H 4.385162 4.997581 6.963315 2.516111 5.191645 36 H 4.794240 3.979469 5.480745 3.095356 5.152746 37 H 3.836564 4.676234 7.098093 3.839072 5.928339 38 H 5.209711 4.580994 6.364581 0.972290 2.492699 39 H 6.446260 4.490478 4.494808 2.323299 3.870450 40 H 6.937736 2.571416 2.606653 5.834597 5.070311 41 H 8.340396 5.191427 2.595570 4.751841 5.414035 42 H 5.801089 3.097560 5.820357 4.844231 2.129021 43 H 2.454607 6.801167 11.090878 6.153100 6.660105 44 H 8.040581 6.154526 6.757735 4.641763 3.128501 45 H 4.447792 8.705709 12.659865 7.039013 8.048857 46 H 4.889545 7.363839 10.092875 3.864651 5.861451 47 H 6.789965 10.845343 14.507986 8.483654 9.690511 48 H 7.106667 9.822366 12.349221 6.127829 7.988408 6 7 8 9 10 6 N 0.000000 7 N 5.121818 0.000000 8 N 6.964980 2.256123 0.000000 9 N 7.608766 10.655505 12.722034 0.000000 10 C 3.195931 2.982550 4.421953 10.311348 0.000000 11 C 2.488346 4.473784 5.861442 10.036094 1.558918 12 C 3.528838 2.427908 3.602809 10.310098 1.548845 13 C 4.646946 3.363329 4.198149 11.761071 1.535929 14 C 3.029314 5.405041 6.924150 10.111798 2.552272 15 C 1.295592 4.928671 6.478722 8.865632 2.544697 16 C 5.504944 4.192112 4.362483 12.865846 2.575323 17 C 5.470289 3.664818 4.528323 12.151157 2.546785 18 C 1.378549 6.013119 7.780651 6.865786 4.402711 19 C 6.837845 5.089868 4.836083 14.165631 3.864744 20 C 6.809664 4.652812 4.986123 13.508529 3.841014 21 C 6.030329 2.199810 1.321419 12.254521 3.531813 22 C 2.312848 6.490416 7.962292 7.771448 4.785385 23 C 7.377151 5.258678 5.110316 14.434665 4.329455 24 C 2.455485 6.715989 8.641014 5.390402 5.502315 25 C 6.431189 1.322215 1.354708 11.759677 4.084251 26 C 3.734871 7.945925 9.785784 4.831993 6.806066 27 C 2.833244 6.435731 8.537363 4.834920 5.525472 28 C 4.871060 8.785964 10.706664 3.509047 7.895130 29 C 4.216243 7.442469 9.574767 3.511966 6.817215 30 C 5.065679 8.563193 10.612078 2.595417 7.902030 31 C 6.467326 9.690523 11.755276 1.159536 9.222267 32 H 3.326909 4.964707 5.975082 10.935296 2.142043 33 H 2.936178 2.715473 4.201366 9.316561 2.161850 34 H 3.957983 3.303872 3.918315 10.946931 2.197093 35 H 2.795675 5.325162 7.103151 9.321132 2.823311 36 H 4.062464 5.509110 6.830691 11.069832 2.769262 37 H 3.273227 6.411138 7.882489 10.185847 3.500098 38 H 3.756152 2.001384 4.092846 9.610897 1.934247 39 H 5.236989 3.572338 4.858610 11.445098 2.706874 40 H 7.574282 5.905852 5.351391 15.008551 4.727034 41 H 7.550152 5.245228 5.600160 13.917827 4.710084 42 H 6.351570 3.227485 2.150391 12.850372 3.920021 43 H 3.354874 7.336249 8.706441 7.738171 5.801563 44 H 7.157115 2.100974 2.148626 11.960685 4.924214 45 H 4.091569 8.405188 10.096584 5.634337 7.117405 46 H 2.458069 5.626303 7.795129 5.655193 4.718246 47 H 5.835740 9.765854 11.626212 3.488179 8.885235 48 H 4.848435 7.527492 9.715838 3.493030 7.128424 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863943 4.489798 17 C 3.555962 3.645977 1.394717 3.616391 4.904884 18 C 3.670941 4.385944 5.882258 4.290344 2.217115 19 C 4.451207 4.387505 2.448527 4.884605 5.827833 20 C 4.733978 4.805457 2.437880 4.682203 6.159809 21 C 4.826377 2.529662 3.451414 6.031439 5.402814 22 C 3.915480 4.530411 6.172724 4.771738 2.436427 23 C 5.072800 5.079143 2.793636 5.204051 6.524031 24 C 4.935868 5.490872 7.009856 5.344590 3.583562 25 C 5.611927 3.472435 4.080328 6.529030 6.168002 26 C 6.158716 6.669438 8.315889 6.586318 4.723246 27 C 5.211497 5.672478 6.991388 5.420218 4.117482 28 C 7.349477 7.778503 9.410139 7.667372 5.971332 29 C 6.572350 6.939391 8.257702 6.687183 5.502446 30 C 7.529360 7.897880 9.386775 7.713443 6.299076 31 C 8.909712 9.220021 10.687374 9.026537 7.716495 32 H 1.094018 2.828863 2.627416 2.153141 2.111454 33 H 2.842764 1.091827 3.461256 4.173571 2.617413 34 H 2.742322 1.089221 2.867185 4.223691 3.050072 35 H 2.163914 4.176489 3.550947 1.090368 2.747188 36 H 2.171226 4.247192 2.714196 1.092635 3.446216 37 H 2.164486 4.705740 4.023711 1.092572 2.726990 38 H 3.221838 2.417872 2.722727 3.769857 3.749311 39 H 3.734440 3.886456 2.127910 3.601469 4.925732 40 H 5.168282 5.065818 3.424042 5.673240 6.472391 41 H 5.612476 5.716066 3.422344 5.377194 7.015082 42 H 4.980521 2.865936 3.743265 6.268875 5.552626 43 H 4.951117 5.401012 7.171632 5.816156 3.496374 44 H 6.468724 4.455438 4.879424 7.253234 7.020769 45 H 6.341741 6.891249 8.599825 6.866361 4.849567 46 H 4.559774 5.025167 6.126394 4.693553 3.710012 47 H 8.288351 8.705802 10.403388 8.627832 6.867910 48 H 7.036808 7.339232 8.492000 7.036302 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621688 6.789942 0.000000 19 C 1.383619 2.782381 7.983393 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487629 4.161096 6.813693 4.212231 4.793760 22 C 6.644307 7.271884 1.367388 7.998518 8.540135 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888425 7.760679 1.475648 9.242655 9.133605 25 C 4.662734 4.193655 7.295967 5.277359 4.855282 26 C 9.112953 9.125327 2.510953 10.478903 10.492746 27 C 8.055411 7.514506 2.481610 9.363037 8.893298 28 C 10.298856 10.110878 3.780989 11.657803 11.491549 29 C 9.372042 8.678051 3.761301 10.661664 10.045535 30 C 10.417470 9.913670 4.270407 11.743422 11.291777 31 C 11.764019 11.132007 5.706261 13.075043 12.499812 32 H 2.754741 3.832058 4.311447 3.978485 4.800764 33 H 4.136268 4.474362 3.591159 5.461128 5.727014 34 H 2.925699 4.169656 4.659778 4.208706 5.169073 35 H 4.587812 3.832094 4.098134 5.611668 4.994781 36 H 3.412833 2.987137 5.353032 4.197492 3.843652 37 H 4.583993 4.616390 4.323882 5.549647 5.573312 38 H 4.000696 2.892923 4.896582 5.052343 4.206141 39 H 3.348493 1.083079 6.577574 3.865397 2.147660 40 H 2.151835 3.864705 8.638629 1.082374 3.408568 41 H 3.837791 2.163606 8.896305 3.398124 1.083080 42 H 3.383780 4.640762 7.060581 4.035234 5.154122 43 H 7.560141 8.308702 2.211072 8.903829 9.563793 44 H 5.548159 4.734376 8.026700 6.045173 5.287506 45 H 9.254170 9.528918 2.741253 10.620367 10.868865 46 H 7.274302 6.540507 2.666888 8.539908 7.911082 47 H 11.240566 11.147391 4.656993 12.607115 12.525798 48 H 9.695883 8.747336 4.628862 10.931737 10.082736 21 22 23 24 25 21 C 0.000000 22 C 6.862483 0.000000 23 C 4.793690 8.833706 0.000000 24 C 7.811184 2.540008 9.774898 0.000000 25 C 2.087925 7.700447 5.339132 7.992468 0.000000 26 C 8.931691 3.037012 11.082745 1.399785 9.188717 27 C 7.878844 3.763277 9.707788 1.399729 7.698407 28 C 9.957228 4.417220 12.178449 2.421144 10.001353 29 C 9.021447 4.947069 10.936432 2.420534 8.646684 30 C 9.999494 5.212815 12.114632 2.794988 9.757156 31 C 11.228820 6.624936 13.385372 4.230868 10.833798 32 H 4.830902 4.224764 4.834283 5.692925 5.969448 33 H 3.244515 3.825822 6.113912 4.578379 3.881776 34 H 2.647962 4.482004 5.158036 5.913699 4.134852 35 H 6.334681 4.872587 5.753834 4.900585 6.506160 36 H 6.022769 5.793866 4.352261 6.403383 6.492639 37 H 6.910354 4.664225 5.962960 5.391183 7.550670 38 H 3.711063 5.643492 5.102310 5.563300 3.195961 39 H 4.619183 7.250464 3.371472 7.377847 4.220331 40 H 4.692896 8.503457 2.160548 9.962307 5.997880 41 H 5.606948 9.411275 2.142773 9.805367 5.342044 42 H 1.080417 6.904650 4.870556 8.178538 3.147410 43 H 7.598898 1.079762 9.802710 2.944435 8.502082 44 H 3.131663 8.541788 5.902468 8.587373 1.080221 45 H 9.148739 2.750422 11.338871 2.161119 9.630530 46 H 7.193470 4.020109 8.789915 2.144556 6.896650 47 H 10.856465 5.083089 13.175905 3.404638 10.961715 48 H 9.290743 5.885380 11.076359 3.404059 8.677769 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138674 8.075137 7.516941 8.387214 33 H 5.718880 4.781708 6.787727 6.016443 6.916963 34 H 6.978589 6.316728 8.182730 7.624222 8.468820 35 H 6.199243 4.730659 7.145894 5.910380 7.024107 36 H 7.666253 6.397428 8.729707 7.633915 8.718037 37 H 6.498503 5.637206 7.608760 6.883623 7.779300 38 H 6.920259 5.145022 7.755568 6.216057 7.451787 39 H 8.770518 6.954158 9.648408 8.025151 9.319314 40 H 11.140759 10.190210 12.368409 11.516035 12.542559 41 H 11.187056 9.438277 12.113409 10.512165 11.808687 42 H 9.231438 8.412801 10.340170 9.614031 10.515581 43 H 2.935191 4.300478 4.264965 5.302320 5.289530 44 H 9.786355 8.143422 10.491177 8.971858 10.120331 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083693 3.871467 2.148957 3.396114 47 H 2.148137 3.871911 1.084079 3.405005 2.155292 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229773 3.324489 0.000000 34 H 9.832287 2.600315 1.779572 0.000000 35 H 8.272760 3.058828 4.255712 4.717502 0.000000 36 H 10.003924 2.497815 4.736514 4.539455 1.776682 37 H 9.097589 2.479709 4.891960 4.857302 1.774825 38 H 8.616294 4.034446 2.553435 3.474542 3.463084 39 H 10.468847 4.281076 4.507416 4.623640 3.497833 40 H 13.900829 4.514714 6.141010 4.682636 6.493128 41 H 12.953330 5.773586 6.576039 6.170922 5.545555 42 H 11.793780 4.750604 3.640977 2.545058 6.731788 43 H 6.630673 5.161707 4.657617 5.256078 5.931006 44 H 11.101047 6.907147 4.770751 5.186337 7.115276 45 H 4.585070 6.837370 5.980143 7.034216 6.637971 46 H 4.601957 5.569609 4.236588 5.782506 3.917373 47 H 2.672987 8.953391 7.704752 9.042232 8.149803 48 H 2.675109 8.045875 6.467055 8.129037 6.150892 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967255 4.805638 0.000000 39 H 3.106232 4.656196 2.418288 0.000000 40 H 5.015881 6.213988 6.027260 4.947688 0.000000 41 H 4.496420 6.265202 4.757443 2.498574 4.295687 42 H 6.249180 7.040884 4.525793 5.268841 4.283291 43 H 6.834169 5.632796 6.630842 8.308558 9.340944 44 H 7.179371 8.307598 3.721487 4.599623 6.795824 45 H 7.954340 6.668984 7.476438 9.284417 11.194587 46 H 5.593543 5.068715 4.187128 5.924873 9.419209 47 H 9.702684 8.500458 8.802322 10.710311 13.280697 48 H 7.897267 7.324905 6.270192 7.989287 11.843334 41 42 43 44 45 41 H 0.000000 42 H 6.057107 0.000000 43 H 10.454118 7.573243 0.000000 44 H 5.576984 4.162659 9.346149 0.000000 45 H 11.632314 9.326095 2.300793 10.309547 0.000000 46 H 8.412645 7.795603 4.762604 7.313066 4.292191 47 H 13.167650 11.193239 4.724827 11.460962 2.458078 48 H 10.446751 9.977193 6.318508 8.879803 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832812 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0786104822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0364268998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 0.000004 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1288 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3337 2795. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000163 -0.000001958 -0.000001247 2 9 -0.000000065 -0.000001006 -0.000000512 3 9 -0.000000304 0.000000717 -0.000000447 4 8 0.000000073 0.000000796 0.000000062 5 7 -0.000000619 -0.000000568 0.000001158 6 7 0.000000134 -0.000000259 -0.000000494 7 7 0.000000358 0.000000882 0.000002154 8 7 0.000000493 0.000000054 0.000002223 9 7 -0.000000169 0.000000833 0.000000566 10 6 -0.000000098 -0.000000120 0.000000100 11 6 0.000000025 0.000000050 -0.000001039 12 6 0.000000088 -0.000000596 0.000000504 13 6 -0.000000016 0.000000249 -0.000000259 14 6 -0.000000040 0.000000474 -0.000001180 15 6 -0.000000237 -0.000000087 -0.000000402 16 6 0.000000174 -0.000000337 -0.000000188 17 6 0.000000236 0.000000987 0.000000204 18 6 0.000000093 -0.000000708 -0.000000552 19 6 -0.000000178 -0.000000092 -0.000000524 20 6 -0.000000271 0.000001007 -0.000000171 21 6 0.000000433 -0.000001103 0.000001574 22 6 -0.000000002 -0.000000922 -0.000000592 23 6 0.000000441 0.000000614 -0.000000134 24 6 0.000000123 -0.000000414 -0.000000403 25 6 -0.000000646 -0.000000284 0.000001273 26 6 -0.000000106 -0.000000479 -0.000000569 27 6 -0.000000056 0.000000261 0.000000339 28 6 -0.000000120 -0.000000349 -0.000000455 29 6 0.000000246 0.000000757 0.000000288 30 6 -0.000000124 0.000000259 0.000000214 31 6 0.000000242 0.000000793 0.000000220 32 1 0.000000135 -0.000000706 -0.000000947 33 1 0.000000011 -0.000000583 0.000000693 34 1 -0.000000076 -0.000001021 0.000000231 35 1 -0.000000007 0.000000876 -0.000001074 36 1 -0.000000068 0.000000740 -0.000001471 37 1 -0.000000028 0.000000236 -0.000001900 38 1 -0.000000100 0.000000677 0.000000624 39 1 -0.000000026 0.000001406 0.000000058 40 1 0.000000062 -0.000000559 -0.000000580 41 1 -0.000000019 0.000001683 -0.000000034 42 1 -0.000000037 -0.000001210 0.000001281 43 1 0.000000011 -0.000001757 -0.000000726 44 1 -0.000000025 0.000000706 0.000002489 45 1 0.000000013 -0.000001264 -0.000000528 46 1 -0.000000106 0.000000724 -0.000000017 47 1 0.000000005 -0.000000649 -0.000000267 48 1 -0.000000014 0.000001250 0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002489 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000102 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 25 26 29 DE= 3.64D-12 DEPred=-6.85D-11 R=-5.31D-02 Trust test=-5.31D-02 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00085 0.00272 0.00381 0.00455 0.00578 Eigenvalues --- 0.00791 0.01053 0.01186 0.01490 0.01595 Eigenvalues --- 0.01715 0.01807 0.01965 0.02049 0.02107 Eigenvalues --- 0.02126 0.02151 0.02159 0.02187 0.02205 Eigenvalues --- 0.02209 0.02217 0.02230 0.02234 0.02252 Eigenvalues --- 0.02272 0.02278 0.02287 0.02326 0.02486 Eigenvalues --- 0.02521 0.02828 0.03038 0.03837 0.04238 Eigenvalues --- 0.04753 0.04972 0.05130 0.05581 0.05636 Eigenvalues --- 0.05692 0.05876 0.06349 0.06763 0.07381 Eigenvalues --- 0.07834 0.08084 0.08601 0.09319 0.12190 Eigenvalues --- 0.14200 0.14895 0.15692 0.15897 0.15979 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16035 0.16080 0.16124 0.16325 0.17151 Eigenvalues --- 0.17686 0.19165 0.21134 0.21781 0.22167 Eigenvalues --- 0.22724 0.22836 0.23271 0.23870 0.24055 Eigenvalues --- 0.24272 0.24707 0.24803 0.24851 0.24991 Eigenvalues --- 0.25308 0.25545 0.25895 0.26588 0.27041 Eigenvalues --- 0.27814 0.28971 0.29541 0.30808 0.31438 Eigenvalues --- 0.31601 0.32775 0.32910 0.34165 0.34515 Eigenvalues --- 0.34545 0.34661 0.34812 0.34985 0.35160 Eigenvalues --- 0.35432 0.35485 0.35522 0.35552 0.35631 Eigenvalues --- 0.35672 0.35717 0.36012 0.36111 0.36269 Eigenvalues --- 0.36822 0.40179 0.40685 0.42196 0.42400 Eigenvalues --- 0.42999 0.43274 0.44884 0.45704 0.46248 Eigenvalues --- 0.46770 0.46853 0.47232 0.47670 0.47854 Eigenvalues --- 0.48042 0.49222 0.49671 0.50179 0.51925 Eigenvalues --- 0.52993 0.53483 0.54858 0.56074 0.60990 Eigenvalues --- 0.63402 0.65372 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.64170611D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42258 0.57742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87596 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 0.00000 0.00000 1.94773 A26 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 -0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 0.00000 1.91961 A33 1.90157 -0.00000 -0.00000 0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 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0.00000 -0.00000 1.92930 A55 2.14066 0.00000 -0.00000 0.00000 0.00000 2.14067 A56 2.21321 -0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 -0.00000 0.00000 -0.00000 2.11217 A59 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 0.00000 2.12325 A64 2.08217 0.00000 -0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A66 2.00485 -0.00000 -0.00000 0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 0.00000 2.10064 A71 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 0.00000 2.10593 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.404487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719686 2.594767 2 9 0 -3.548505 -0.954848 1.778522 3 9 0 -6.994529 -0.945074 -1.383007 4 8 0 -0.814692 0.222602 -1.278022 5 7 0 -2.097961 2.014385 0.698593 6 7 0 1.549816 -1.063091 0.252812 7 7 0 -1.832702 2.723075 -0.422900 8 7 0 -3.638152 3.568434 0.633416 9 7 0 8.612163 1.019658 -1.665189 10 6 0 -1.509663 -0.228781 -0.144025 11 6 0 -0.881541 -1.592046 0.276921 12 6 0 -1.347339 0.810983 0.992400 13 6 0 -2.997372 -0.431834 -0.467396 14 6 0 -0.813222 -2.562892 -0.906250 15 6 0 0.483073 -1.423729 0.893562 16 6 0 -3.942579 -0.781207 0.494752 17 6 0 -3.470304 -0.266410 -1.769012 18 6 0 2.649743 -0.992350 1.080793 19 6 0 -5.287164 -0.959098 0.221174 20 6 0 -4.810815 -0.435673 -2.096711 21 6 0 -3.181666 2.524953 1.303428 22 6 0 2.404304 -1.311067 2.387670 23 6 0 -5.698474 -0.778907 -1.090284 24 6 0 3.943162 -0.575762 0.505414 25 6 0 -2.782879 3.642502 -0.414560 26 6 0 5.141582 -0.713947 1.215409 27 6 0 3.975173 -0.026272 -0.781550 28 6 0 6.343823 -0.303472 0.662336 29 6 0 5.172813 0.385593 -1.344652 30 6 0 6.363294 0.250365 -0.622610 31 6 0 7.607165 0.675801 -1.200144 32 1 0 -1.539508 -2.010874 1.044083 33 1 0 -0.290330 1.069782 1.080945 34 1 0 -1.705020 0.422715 1.945139 35 1 0 -0.146061 -2.170470 -1.674236 36 1 0 -1.805641 -2.709195 -1.339322 37 1 0 -0.434461 -3.531933 -0.572761 38 1 0 -0.993032 1.173795 -1.371700 39 1 0 -2.753562 -0.004770 -2.537704 40 1 0 -5.985369 -1.226429 1.003847 41 1 0 -5.166829 -0.304925 -3.111217 42 1 0 -3.589793 2.111626 2.214413 43 1 0 3.087503 -1.316014 3.223793 44 1 0 -2.853512 4.391698 -1.189540 45 1 0 5.144371 -1.157852 2.205033 46 1 0 3.046713 0.073277 -1.331498 47 1 0 7.268795 -0.414858 1.216636 48 1 0 5.191327 0.813037 -2.340801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441136 0.000000 3 F 8.740251 4.676584 0.000000 4 O 4.606249 4.266448 6.290061 0.000000 5 N 5.064241 3.476589 6.088336 2.960451 0.000000 6 N 2.560556 5.322817 8.700325 3.096345 4.793313 7 N 5.959192 4.617073 6.404809 2.831950 1.352904 8 N 7.145782 4.666839 5.975197 4.777040 2.188951 9 N 9.352722 12.792172 15.732407 9.468410 11.012888 10 C 3.850636 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126263 6.367303 2.390661 3.829337 12 C 3.656284 2.929383 6.373151 2.405144 1.448424 13 C 5.007406 2.370957 4.132677 2.418572 2.855251 14 C 3.925566 4.156390 6.407276 2.810195 5.017723 15 C 1.747182 4.154110 7.831118 3.018340 4.303531 16 C 5.225512 1.354072 3.587092 3.732832 3.355518 17 C 6.241870 3.614562 3.609674 2.744536 3.629659 18 C 2.536185 6.237508 9.954121 4.363763 5.632692 19 C 6.530942 2.334156 2.342795 4.862819 4.386405 20 C 7.387506 4.108576 2.353183 4.131897 4.601748 21 C 5.927750 3.531190 5.813428 4.191332 1.341984 22 C 1.717087 5.994488 10.133608 5.113841 5.846537 23 C 7.486016 3.589341 1.339051 4.988947 4.895534 24 C 3.984185 7.608521 11.105657 5.143462 6.575815 25 C 7.091296 5.150866 6.302518 4.039188 2.087818 26 C 4.712210 8.711644 12.413314 6.524685 7.753829 27 C 4.967134 8.001372 11.024532 4.821953 6.575566 28 C 6.085795 9.976387 13.509504 7.435461 8.754284 29 C 6.286280 9.360149 12.239949 5.990094 7.726058 30 C 6.763713 10.269456 13.432748 7.207900 8.743579 31 C 8.195603 11.661065 14.692520 8.434402 9.979303 32 H 2.780064 2.385511 6.064978 3.302415 4.078473 33 H 3.339751 3.898903 7.421387 2.560741 2.075090 34 H 3.322100 2.307353 6.397367 3.349850 2.059537 35 H 4.385150 4.997590 6.963327 2.516117 5.191651 36 H 4.794235 3.979480 5.480747 3.095346 5.152742 37 H 3.836551 4.676234 7.098086 3.839075 5.928340 38 H 5.209736 4.580989 6.364565 0.972290 2.492703 39 H 6.446264 4.490478 4.494808 2.323298 3.870454 40 H 6.937736 2.571417 2.606652 5.834596 5.070306 41 H 8.340396 5.191427 2.595571 4.751840 5.414037 42 H 5.801094 3.097575 5.820402 4.844243 2.129021 43 H 2.454607 6.801165 11.090877 6.153113 6.660122 44 H 8.040607 6.154508 6.757705 4.641764 3.128501 45 H 4.447790 8.705700 12.659865 7.039017 8.048840 46 H 4.889547 7.363842 10.092880 3.864661 5.861471 47 H 6.789964 10.845334 14.507986 8.483657 9.690495 48 H 7.106669 9.822367 12.349227 6.127836 7.988421 6 7 8 9 10 6 N 0.000000 7 N 5.121822 0.000000 8 N 6.964977 2.256123 0.000000 9 N 7.608766 10.655520 12.722031 0.000000 10 C 3.195930 2.982545 4.421959 10.311348 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558918 12 C 3.528831 2.427909 3.602809 10.310092 1.548845 13 C 4.646945 3.363315 4.198158 11.761073 1.535928 14 C 3.029319 5.405036 6.924158 10.111802 2.552272 15 C 1.295592 4.928678 6.478724 8.865633 2.544698 16 C 5.504942 4.192095 4.362486 12.865846 2.575323 17 C 5.470290 3.664802 4.528340 12.151162 2.546784 18 C 1.378549 6.013134 7.780651 6.865787 4.402713 19 C 6.837844 5.089847 4.836086 14.165632 3.864744 20 C 6.809665 4.652794 4.986142 13.508535 3.841014 21 C 6.030321 2.199810 1.321419 12.254509 3.531821 22 C 2.312847 6.490441 7.962300 7.771451 4.785391 23 C 7.377152 5.258657 5.110327 14.434669 4.329454 24 C 2.455485 6.716003 8.641011 5.390403 5.502315 25 C 6.431192 1.322215 1.354708 11.759692 4.084249 26 C 3.734873 7.945930 9.785767 4.831994 6.806064 27 C 2.833241 6.435756 8.537375 4.834921 5.525476 28 C 4.871061 8.785970 10.706648 3.509047 7.895128 29 C 4.216241 7.442492 9.574776 3.511967 6.817217 30 C 5.065679 8.563208 10.612074 2.595417 7.902031 31 C 6.467326 9.690538 11.755273 1.159536 9.222268 32 H 3.326909 4.964703 5.975085 10.935296 2.142044 33 H 2.936169 2.715482 4.201364 9.316552 2.161849 34 H 3.957973 3.303872 3.918311 10.946921 2.197093 35 H 2.795675 5.325165 7.103167 9.321130 2.823316 36 H 4.062467 5.509094 6.830697 11.069831 2.769258 37 H 3.273240 6.411135 7.882494 10.185862 3.500098 38 H 3.756165 2.001383 4.092853 9.610914 1.934247 39 H 5.236991 3.572326 4.858631 11.445105 2.706873 40 H 7.574282 5.905831 5.351389 15.008551 4.727034 41 H 7.550153 5.245210 5.600182 13.917835 4.710083 42 H 6.351558 3.227485 2.150391 12.850347 3.920035 43 H 3.354874 7.336281 8.706453 7.738177 5.801570 44 H 7.157122 2.100974 2.148626 11.960711 4.924211 45 H 4.091574 8.405187 10.096558 5.634337 7.117403 46 H 2.458063 5.626337 7.795155 5.655194 4.718252 47 H 5.835742 9.765856 11.626188 3.488179 8.885232 48 H 4.848431 7.527520 9.715857 3.493031 7.128427 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082939 0.000000 15 C 1.506901 2.890349 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863947 4.489797 17 C 3.555959 3.645977 1.394717 3.616389 4.904883 18 C 3.670942 4.385942 5.882259 4.290346 2.217115 19 C 4.451207 4.387505 2.448527 4.884608 5.827832 20 C 4.733975 4.805458 2.437880 4.682201 6.159808 21 C 4.826383 2.529661 3.451431 6.031449 5.402813 22 C 3.915481 4.530419 6.172727 4.771734 2.436427 23 C 5.072798 5.079143 2.793636 5.204052 6.524030 24 C 4.935869 5.490867 7.009857 5.344593 3.583563 25 C 5.611926 3.472435 4.080320 6.529029 6.168008 26 C 6.158719 6.669425 8.315888 6.586329 4.723248 27 C 5.211495 5.672480 6.991392 5.420214 4.117481 28 C 7.349479 7.778491 9.410138 7.667381 5.971333 29 C 6.572348 6.939391 8.257705 6.687180 5.502445 30 C 7.529361 7.897874 9.386776 7.713446 6.299077 31 C 8.909713 9.220014 10.687375 9.026540 7.716496 32 H 1.094018 2.828866 2.627415 2.153141 2.111452 33 H 2.842765 1.091827 3.461256 4.173570 2.617415 34 H 2.742322 1.089220 2.867186 4.223692 3.050070 35 H 2.163913 4.176491 3.550957 1.090368 2.747184 36 H 2.171227 4.247190 2.714194 1.092635 3.446216 37 H 2.164487 4.705741 4.023708 1.092572 2.726994 38 H 3.221840 2.417877 2.722717 3.769855 3.749324 39 H 3.734437 3.886457 2.127910 3.601465 4.925732 40 H 5.168284 5.065817 3.424042 5.673245 6.472390 41 H 5.612472 5.716067 3.422343 5.377191 7.015081 42 H 4.980531 2.865936 3.743294 6.268892 5.552623 43 H 4.951116 5.401023 7.171635 5.816151 3.496374 44 H 6.468722 4.455439 4.879410 7.253231 7.020777 45 H 6.341747 6.891233 8.599823 6.866377 4.849571 46 H 4.559769 5.025177 6.126400 4.693541 3.710009 47 H 8.288354 8.705787 10.403385 8.627844 6.867912 48 H 7.036804 7.339235 8.492004 7.036295 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789945 0.000000 19 C 1.383618 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487641 4.161119 6.813686 4.212245 4.793786 22 C 6.644307 7.271886 1.367388 7.998517 8.540136 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888424 7.760682 1.475648 9.242654 9.133608 25 C 4.662719 4.193648 7.295979 5.277341 4.855272 26 C 9.112949 9.125329 2.510954 10.478900 10.492749 27 C 8.055412 7.514511 2.481610 9.363040 8.893303 28 C 10.298853 10.110880 3.780989 11.657801 11.491552 29 C 9.372043 8.678056 3.761301 10.661666 10.045541 30 C 10.417469 9.913674 4.270408 11.743422 11.291782 31 C 11.764018 11.132012 5.706262 13.075044 12.499818 32 H 2.754741 3.832054 4.311445 3.978485 4.800760 33 H 4.136267 4.474360 3.591158 5.461128 5.727013 34 H 2.925700 4.169657 4.659771 4.208707 5.169076 35 H 4.587822 3.832104 4.098130 5.611679 4.994791 36 H 3.412839 2.987128 5.353033 4.197498 3.843645 37 H 4.583990 4.616384 4.323891 5.549643 5.573304 38 H 4.000687 2.892908 4.896602 5.052331 4.206125 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408567 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383810 4.640798 7.060564 4.035272 5.154165 43 H 7.560140 8.308706 2.211073 8.903828 9.563795 44 H 5.548139 4.734362 8.026718 6.045146 5.287486 45 H 9.254165 9.528920 2.741254 10.620364 10.868867 46 H 7.274306 6.540513 2.666888 8.539912 7.911089 47 H 11.240561 11.147393 4.656993 12.607111 12.525800 48 H 9.695886 8.747342 4.628863 10.931740 10.082742 21 22 23 24 25 21 C 0.000000 22 C 6.862484 0.000000 23 C 4.793712 8.833706 0.000000 24 C 7.811173 2.540009 9.774900 0.000000 25 C 2.087925 7.700467 5.339116 7.992479 0.000000 26 C 8.931666 3.037011 11.082745 1.399785 9.188717 27 C 7.878847 3.763280 9.707792 1.399728 7.698432 28 C 9.957204 4.417220 12.178449 2.421144 10.001354 29 C 9.021447 4.947072 10.936436 2.420535 8.646708 30 C 9.999481 5.212817 12.114634 2.794989 9.757169 31 C 11.228807 6.624939 13.385375 4.230869 10.833811 32 H 4.830908 4.224761 4.834280 5.692924 5.969445 33 H 3.244510 3.825836 6.113911 4.578373 3.881781 34 H 2.647957 4.482006 5.158038 5.913690 4.134850 35 H 6.334697 4.872578 5.753846 4.900583 6.506169 36 H 6.022780 5.793865 4.352261 6.403384 6.492629 37 H 6.910361 4.664224 5.962953 5.391196 7.550669 38 H 3.711072 5.643518 5.102295 5.563319 3.195963 39 H 4.619206 7.250469 3.371472 7.377853 4.220330 40 H 4.692907 8.503455 2.160548 9.962306 5.997859 41 H 5.606976 9.411276 2.142773 9.805371 5.342037 42 H 1.080417 6.904639 4.870599 8.178517 3.147410 43 H 7.598901 1.079762 9.802710 2.944437 8.502110 44 H 3.131663 8.541814 5.902441 8.587392 1.080221 45 H 9.148706 2.750418 11.338871 2.161119 9.630522 46 H 7.193487 4.020113 8.789920 2.144556 6.896686 47 H 10.856433 5.083087 13.175904 3.404638 10.961711 48 H 9.290751 5.885384 11.076364 3.404059 8.677801 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138671 8.075138 7.516938 8.387213 33 H 5.718866 4.781709 6.787712 6.016441 6.916954 34 H 6.978572 6.316726 8.182714 7.624218 8.468810 35 H 6.199247 4.730649 7.145896 5.910372 7.024106 36 H 7.666261 6.397421 8.729713 7.633908 8.718037 37 H 6.498526 5.637208 7.608781 6.883629 7.779315 38 H 6.920274 5.145047 7.755583 6.216079 7.451805 39 H 8.770523 6.954165 9.648413 8.025159 9.319321 40 H 11.140755 10.190212 12.368405 11.516036 12.542558 41 H 11.187060 9.438283 12.113414 10.512172 11.808693 42 H 9.231401 8.412795 10.340133 9.614021 10.515557 43 H 2.935188 4.300484 4.264964 5.302327 5.289534 44 H 9.786364 8.143455 10.491189 8.971891 10.120354 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229764 3.324492 0.000000 34 H 9.832276 2.600318 1.779572 0.000000 35 H 8.272758 3.058828 4.255710 4.717504 0.000000 36 H 10.003923 2.497819 4.736510 4.539457 1.776682 37 H 9.097603 2.479704 4.891962 4.857302 1.774825 38 H 8.616312 4.034447 2.553444 3.474546 3.463090 39 H 10.468854 4.281073 4.507416 4.623642 3.497841 40 H 13.900829 4.514716 6.141010 4.682637 6.493140 41 H 12.953337 5.773581 6.576039 6.170925 5.545564 42 H 11.793755 4.750616 3.640968 2.545053 6.731807 43 H 6.630678 5.161704 4.657636 5.256083 5.930996 44 H 11.101071 6.907142 4.770758 5.186335 7.115284 45 H 4.585070 6.837374 5.980125 7.034195 6.637981 46 H 4.601958 5.569605 4.236598 5.782511 3.917355 47 H 2.672987 8.953392 7.704734 9.042212 8.149809 48 H 2.675109 8.045871 6.467057 8.129037 6.150880 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805640 0.000000 39 H 3.106218 4.656190 2.418273 0.000000 40 H 5.015891 6.213986 6.027248 4.947688 0.000000 41 H 4.496410 6.265193 4.757426 2.498573 4.295687 42 H 6.249204 7.040896 4.525803 5.268874 4.283325 43 H 6.834166 5.632791 6.630872 8.308564 9.340941 44 H 7.179356 8.307596 3.721487 4.599616 6.795795 45 H 7.954356 6.669015 7.476451 9.284422 11.194582 46 H 5.593527 5.068707 4.187159 5.924880 9.419213 47 H 9.702694 8.500485 8.802334 10.710316 13.280692 48 H 7.897255 7.324904 6.270215 7.989295 11.843336 41 42 43 44 45 41 H 0.000000 42 H 6.057152 0.000000 43 H 10.454120 7.573232 0.000000 44 H 5.576965 4.162659 9.346183 0.000000 45 H 11.632318 9.326049 2.300781 10.309547 0.000000 46 H 8.412651 7.795612 4.762612 7.313109 4.292191 47 H 13.167654 11.193194 4.724824 11.460967 2.458077 48 H 10.446758 9.977192 6.318515 8.879845 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832809 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0780988666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359153190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2311 1770. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 5.33D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000038 -0.000001411 -0.000000835 2 9 -0.000000007 -0.000001062 -0.000000466 3 9 -0.000000124 0.000000697 -0.000000415 4 8 -0.000000006 0.000000635 0.000000137 5 7 0.000000018 -0.000000564 0.000001247 6 7 -0.000000067 -0.000000055 -0.000000534 7 7 -0.000000023 0.000000472 0.000001911 8 7 0.000000165 -0.000000212 0.000002049 9 7 0.000000058 0.000000943 0.000000457 10 6 0.000000035 0.000000132 0.000000009 11 6 0.000000051 -0.000000187 -0.000000686 12 6 0.000000144 -0.000000519 0.000000565 13 6 -0.000000154 0.000000145 -0.000000102 14 6 -0.000000032 0.000000525 -0.000001318 15 6 0.000000133 -0.000000468 -0.000000902 16 6 0.000000127 -0.000000212 -0.000000344 17 6 -0.000000097 0.000000914 -0.000000172 18 6 0.000000056 -0.000000880 -0.000000590 19 6 -0.000000084 -0.000000178 -0.000000450 20 6 0.000000055 0.000001196 -0.000000164 21 6 0.000000032 -0.000001059 0.000001398 22 6 -0.000000030 -0.000001166 -0.000000603 23 6 0.000000089 0.000000596 -0.000000182 24 6 -0.000000074 -0.000000221 -0.000000363 25 6 -0.000000106 0.000000272 0.000001704 26 6 0.000000168 -0.000000781 -0.000000348 27 6 0.000000018 0.000000599 -0.000000122 28 6 0.000000092 -0.000000251 -0.000000455 29 6 0.000000113 0.000000724 0.000000375 30 6 0.000000184 0.000000362 0.000000027 31 6 -0.000000517 0.000000488 0.000000586 32 1 -0.000000036 -0.000000547 -0.000001035 33 1 -0.000000027 -0.000000565 0.000000692 34 1 0.000000033 -0.000001135 0.000000264 35 1 -0.000000008 0.000000907 -0.000001165 36 1 -0.000000007 0.000000737 -0.000001391 37 1 -0.000000007 0.000000301 -0.000001864 38 1 0.000000093 0.000000719 0.000000762 39 1 -0.000000067 0.000001335 0.000000138 40 1 0.000000025 -0.000000588 -0.000000495 41 1 -0.000000058 0.000001684 -0.000000044 42 1 -0.000000072 -0.000001279 0.000001236 43 1 0.000000072 -0.000001733 -0.000000679 44 1 -0.000000028 0.000000691 0.000002507 45 1 0.000000027 -0.000001286 -0.000000665 46 1 -0.000000003 0.000000736 0.000000085 47 1 -0.000000031 -0.000000741 -0.000000266 48 1 -0.000000084 0.000001288 0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002507 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000110 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 25 26 30 DE= -2.77D-11 DEPred=-2.40D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00034 0.00275 0.00444 0.00480 0.00648 Eigenvalues --- 0.00813 0.01087 0.01223 0.01494 0.01577 Eigenvalues --- 0.01774 0.01823 0.01966 0.02046 0.02106 Eigenvalues --- 0.02122 0.02150 0.02161 0.02188 0.02199 Eigenvalues --- 0.02210 0.02219 0.02224 0.02236 0.02247 Eigenvalues --- 0.02262 0.02278 0.02287 0.02313 0.02479 Eigenvalues --- 0.02512 0.02836 0.03177 0.03610 0.04040 Eigenvalues --- 0.04701 0.04974 0.05088 0.05575 0.05635 Eigenvalues --- 0.05693 0.05873 0.06418 0.06918 0.07207 Eigenvalues --- 0.07782 0.08111 0.08827 0.09329 0.12221 Eigenvalues --- 0.14075 0.14721 0.15636 0.15899 0.15952 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16042 0.16068 0.16105 0.16349 0.17140 Eigenvalues --- 0.17958 0.19192 0.20579 0.21768 0.22208 Eigenvalues --- 0.22698 0.22852 0.23261 0.23960 0.24068 Eigenvalues --- 0.24260 0.24782 0.24826 0.24859 0.25007 Eigenvalues --- 0.25402 0.25536 0.25908 0.26870 0.27175 Eigenvalues --- 0.27862 0.29218 0.29658 0.30849 0.31429 Eigenvalues --- 0.31723 0.32729 0.32963 0.34193 0.34514 Eigenvalues --- 0.34557 0.34654 0.34817 0.34996 0.35176 Eigenvalues --- 0.35433 0.35486 0.35492 0.35541 0.35636 Eigenvalues --- 0.35665 0.35745 0.36010 0.36096 0.36296 Eigenvalues --- 0.36935 0.40504 0.40937 0.42371 0.42550 Eigenvalues --- 0.42895 0.43297 0.44925 0.45720 0.46387 Eigenvalues --- 0.46771 0.46919 0.47245 0.47683 0.47893 Eigenvalues --- 0.48007 0.49553 0.49720 0.50437 0.51715 Eigenvalues --- 0.52968 0.53492 0.54766 0.56012 0.61041 Eigenvalues --- 0.63409 0.65407 1.28129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.03479478D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50005 0.49995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 -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 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.044084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719660 2.594778 2 9 0 -3.548512 -0.954869 1.778519 3 9 0 -6.994524 -0.945085 -1.383023 4 8 0 -0.814690 0.222607 -1.278009 5 7 0 -2.097972 2.014387 0.698598 6 7 0 1.549818 -1.063088 0.252816 7 7 0 -1.832692 2.723085 -0.422885 8 7 0 -3.638168 3.568430 0.633398 9 7 0 8.612167 1.019636 -1.665206 10 6 0 -1.509665 -0.228778 -0.144016 11 6 0 -0.881539 -1.592041 0.276932 12 6 0 -1.347352 0.810986 0.992411 13 6 0 -2.997372 -0.431836 -0.467394 14 6 0 -0.813220 -2.562888 -0.906238 15 6 0 0.483076 -1.423719 0.893570 16 6 0 -3.942581 -0.781220 0.494749 17 6 0 -3.470300 -0.266405 -1.769010 18 6 0 2.649746 -0.992340 1.080795 19 6 0 -5.287165 -0.959114 0.221164 20 6 0 -4.810809 -0.435671 -2.096715 21 6 0 -3.181692 2.524947 1.303413 22 6 0 2.404308 -1.311043 2.387676 23 6 0 -5.698470 -0.778916 -1.090293 24 6 0 3.943165 -0.575760 0.505412 25 6 0 -2.782873 3.642508 -0.414560 26 6 0 5.141588 -0.713968 1.215396 27 6 0 3.975173 -0.026255 -0.781546 28 6 0 6.343830 -0.303499 0.662320 29 6 0 5.172813 0.385604 -1.344651 30 6 0 6.363298 0.250355 -0.622619 31 6 0 7.607169 0.675785 -1.200157 32 1 0 -1.539503 -2.010871 1.044096 33 1 0 -0.290344 1.069786 1.080967 34 1 0 -1.705042 0.422716 1.945146 35 1 0 -0.146062 -2.170464 -1.674227 36 1 0 -1.805639 -2.709195 -1.339307 37 1 0 -0.434453 -3.531927 -0.572749 38 1 0 -0.993023 1.173802 -1.371681 39 1 0 -2.753556 -0.004756 -2.537697 40 1 0 -5.985371 -1.226454 1.003833 41 1 0 -5.166820 -0.304917 -3.111221 42 1 0 -3.589837 2.111612 2.214387 43 1 0 3.087507 -1.315981 3.223798 44 1 0 -2.853493 4.391709 -1.189537 45 1 0 5.144380 -1.157888 2.205014 46 1 0 3.046710 0.073311 -1.331487 47 1 0 7.268805 -0.414902 1.216612 48 1 0 5.191324 0.813061 -2.340795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740258 4.676584 0.000000 4 O 4.606239 4.266449 6.290061 0.000000 5 N 5.064234 3.476604 6.088336 2.960449 0.000000 6 N 2.560556 5.322823 8.700326 3.096342 4.793323 7 N 5.959176 4.617095 6.404830 2.831952 1.352905 8 N 7.145780 4.666859 5.975190 4.777032 2.188951 9 N 9.352721 12.792185 15.732404 9.468411 11.012909 10 C 3.850631 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126259 6.367306 2.390660 3.829338 12 C 3.656277 2.929388 6.373148 2.405145 1.448424 13 C 5.007406 2.370958 4.132677 2.418572 2.855252 14 C 3.925571 4.156377 6.407272 2.810196 5.017722 15 C 1.747183 4.154113 7.831121 3.018334 4.303532 16 C 5.225516 1.354072 3.587092 3.732832 3.355526 17 C 6.241871 3.614563 3.609674 2.744536 3.629653 18 C 2.536185 6.237517 9.954123 4.363757 5.632700 19 C 6.530948 2.334156 2.342795 4.862819 4.386411 20 C 7.387510 4.108576 2.353183 4.131897 4.601743 21 C 5.927752 3.531204 5.813411 4.191324 1.341984 22 C 1.717087 5.994497 10.133614 5.113832 5.846537 23 C 7.486022 3.589340 1.339051 4.988947 4.895535 24 C 3.984184 7.608531 11.105657 5.143459 6.575829 25 C 7.091285 5.150890 6.302533 4.039183 2.087819 26 C 4.712210 8.711658 12.413316 6.524684 7.753853 27 C 4.967133 8.001380 11.024530 4.821950 6.575571 28 C 6.085795 9.976402 13.509505 7.435461 8.754309 29 C 6.286279 9.360158 12.239947 5.990093 7.726067 30 C 6.763712 10.269469 13.432747 7.207900 8.743598 31 C 8.195602 11.661079 14.692518 8.434403 9.979323 32 H 2.780065 2.385505 6.064986 3.302415 4.078475 33 H 3.339734 3.898905 7.421387 2.560746 2.075089 34 H 3.322103 2.307354 6.397359 3.349851 2.059537 35 H 4.385154 4.997578 6.963316 2.516117 5.191650 36 H 4.794238 3.979460 5.480741 3.095352 5.152741 37 H 3.836559 4.676222 7.098085 3.839075 5.928340 38 H 5.209718 4.580996 6.364576 0.972290 2.492699 39 H 6.446263 4.490478 4.494808 2.323297 3.870444 40 H 6.937743 2.571416 2.606653 5.834597 5.070315 41 H 8.340399 5.191427 2.595570 4.751840 5.414029 42 H 5.801106 3.097579 5.820365 4.844234 2.129021 43 H 2.454607 6.801175 11.090884 6.153102 6.660119 44 H 8.040592 6.154535 6.757732 4.641762 3.128502 45 H 4.447790 8.705715 12.659868 7.039015 8.048868 46 H 4.889546 7.363847 10.092877 3.864656 5.861465 47 H 6.789964 10.845351 14.507988 8.483657 9.690525 48 H 7.106668 9.822375 12.349222 6.127835 7.988425 6 7 8 9 10 6 N 0.000000 7 N 5.121821 0.000000 8 N 6.964984 2.256122 0.000000 9 N 7.608766 10.655523 12.722053 0.000000 10 C 3.195933 2.982551 4.421955 10.311355 0.000000 11 C 2.488347 4.473785 5.861444 10.036095 1.558918 12 C 3.528845 2.427909 3.602809 10.310115 1.548845 13 C 4.646947 3.363331 4.198154 11.761076 1.535929 14 C 3.029316 5.405041 6.924152 10.111796 2.552272 15 C 1.295592 4.928673 6.478726 8.865632 2.544698 16 C 5.504946 4.192116 4.362493 12.865853 2.575323 17 C 5.470289 3.664814 4.528322 12.151159 2.546784 18 C 1.378549 6.013127 7.780659 6.865787 4.402714 19 C 6.837846 5.089870 4.836092 14.165637 3.864744 20 C 6.809664 4.652809 4.986124 13.508531 3.841014 21 C 6.030334 2.199810 1.321419 12.254540 3.531815 22 C 2.312847 6.490425 7.962303 7.771449 4.785389 23 C 7.377152 5.258677 5.110320 14.434668 4.329455 24 C 2.455485 6.715999 8.641025 5.390403 5.502319 25 C 6.431192 1.322215 1.354708 11.759698 4.084251 26 C 3.734871 7.945935 9.785795 4.831994 6.806070 27 C 2.833244 6.435744 8.537376 4.834921 5.525478 28 C 4.871059 8.785977 10.706678 3.509048 7.895135 29 C 4.216243 7.442484 9.574782 3.511966 6.817222 30 C 5.065680 8.563208 10.612093 2.595417 7.902037 31 C 6.467327 9.690540 11.755294 1.159536 9.222274 32 H 3.326908 4.964709 5.975087 10.935295 2.142044 33 H 2.936185 2.715476 4.201365 9.316581 2.161851 34 H 3.957994 3.303872 3.918313 10.946952 2.197093 35 H 2.795672 5.325167 7.103157 9.321126 2.823314 36 H 4.062464 5.509105 6.830689 11.069827 2.769258 37 H 3.273233 6.411139 7.882490 10.185849 3.500098 38 H 3.756156 2.001384 4.092845 9.610910 1.934248 39 H 5.236989 3.572330 4.858605 11.445098 2.706873 40 H 7.574285 5.905856 5.351402 15.008558 4.727034 41 H 7.550152 5.245222 5.600157 13.917826 4.710083 42 H 6.351578 3.227485 2.150390 12.850391 3.920026 43 H 3.354874 7.336260 8.706455 7.738174 5.801567 44 H 7.157118 2.100975 2.148626 11.960706 4.924214 45 H 4.091569 8.405197 10.096594 5.634337 7.117408 46 H 2.458069 5.626315 7.795141 5.655193 4.718252 47 H 5.835739 9.765867 11.626226 3.488179 8.885240 48 H 4.848435 7.527508 9.715854 3.493030 7.128431 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082935 0.000000 15 C 1.506900 2.890353 3.866467 2.493472 0.000000 16 C 3.174091 3.085126 1.393272 3.863937 4.489800 17 C 3.555963 3.645974 1.394717 3.616391 4.904884 18 C 3.670941 4.385954 5.882261 4.290344 2.217115 19 C 4.451207 4.387505 2.448527 4.884599 5.827835 20 C 4.733979 4.805454 2.437880 4.682202 6.159810 21 C 4.826380 2.529661 3.451419 6.031441 5.402818 22 C 3.915481 4.530422 6.172728 4.771736 2.436428 23 C 5.072800 5.079141 2.793635 5.204047 6.524032 24 C 4.935869 5.490884 7.009859 5.344589 3.583562 25 C 5.611927 3.472435 4.080328 6.529029 6.168004 26 C 6.158717 6.669449 8.315892 6.586318 4.723246 27 C 5.211498 5.672492 6.991393 5.420218 4.117482 28 C 7.349477 7.778516 9.410142 7.667371 5.971332 29 C 6.572350 6.939406 8.257706 6.687182 5.502447 30 C 7.529361 7.897895 9.386779 7.713442 6.299077 31 C 8.909713 9.220037 10.687379 9.026536 7.716496 32 H 1.094018 2.828863 2.627419 2.153140 2.111452 33 H 2.842764 1.091827 3.461256 4.173573 2.617415 34 H 2.742324 1.089221 2.867181 4.223692 3.050081 35 H 2.163913 4.176493 3.550949 1.090368 2.747185 36 H 2.171226 4.247188 2.714189 1.092635 3.446216 37 H 2.164487 4.705741 4.023706 1.092572 2.726994 38 H 3.221838 2.417874 2.722724 3.769857 3.749313 39 H 3.734442 3.886452 2.127910 3.601472 4.925732 40 H 5.168282 5.065818 3.424042 5.673233 6.472393 41 H 5.612477 5.716062 3.422344 5.377194 7.015083 42 H 4.980527 2.865937 3.743273 6.268880 5.552633 43 H 4.951117 5.401023 7.171636 5.816154 3.496374 44 H 6.468724 4.455439 4.879424 7.253234 7.020771 45 H 6.341741 6.891259 8.599827 6.866360 4.849567 46 H 4.559775 5.025181 6.126398 4.693553 3.710013 47 H 8.288350 8.705815 10.403391 8.627830 6.867909 48 H 7.036809 7.339247 8.492005 7.036301 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621691 6.789943 0.000000 19 C 1.383619 2.782380 7.983397 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487639 4.161096 6.813702 4.212239 4.793761 22 C 6.644312 7.271886 1.367388 7.998523 8.540138 23 C 2.365483 2.384967 8.628551 1.386205 1.385151 24 C 7.888430 7.760680 1.475648 9.242659 9.133606 25 C 4.662738 4.193648 7.295975 5.277362 4.855276 26 C 9.112957 9.125328 2.510953 10.478907 10.492747 27 C 8.055416 7.514507 2.481610 9.363042 8.893299 28 C 10.298861 10.110879 3.780989 11.657808 11.491550 29 C 9.372048 8.678053 3.761301 10.661669 10.045537 30 C 10.417476 9.913672 4.270407 11.743427 11.291778 31 C 11.764026 11.132009 5.706262 13.075049 12.499814 32 H 2.754743 3.832063 4.311445 3.978489 4.800770 33 H 4.136268 4.474360 3.591169 5.461128 5.727013 34 H 2.925696 4.169650 4.659793 4.208702 5.169068 35 H 4.587811 3.832099 4.098129 5.611667 4.994784 36 H 3.412824 2.987133 5.353031 4.197484 3.843648 37 H 4.583983 4.616388 4.323886 5.549637 5.573308 38 H 4.000696 2.892917 4.896588 5.052341 4.206135 39 H 3.348493 1.083080 6.577574 3.865397 2.147660 40 H 2.151835 3.864704 8.638633 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383794 4.640766 7.060591 4.035247 5.154127 43 H 7.560147 8.308705 2.211072 8.903836 9.563797 44 H 5.548164 4.734370 8.026708 6.045175 5.287499 45 H 9.254174 9.528920 2.741253 10.620371 10.868866 46 H 7.274307 6.540508 2.666889 8.539912 7.911084 47 H 11.240571 11.147392 4.656993 12.607119 12.525799 48 H 9.695889 8.747337 4.628862 10.931741 10.082737 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793695 8.833710 0.000000 24 C 7.811196 2.540008 9.774901 0.000000 25 C 2.087925 7.700457 5.339129 7.992479 0.000000 26 C 8.931702 3.037012 11.082747 1.399785 9.188728 27 C 7.878857 3.763278 9.707790 1.399728 7.698421 28 C 9.957242 4.417220 12.178451 2.421144 10.001367 29 C 9.021462 4.947069 10.936435 2.420534 8.646701 30 C 9.999510 5.212815 12.114634 2.794989 9.757173 31 C 11.228837 6.624937 13.385375 4.230869 10.833817 32 H 4.830908 4.224761 4.834288 5.692923 5.969450 33 H 3.244513 3.825831 6.113910 4.578394 3.881778 34 H 2.647959 4.482021 5.158031 5.913717 4.134851 35 H 6.334687 4.872581 5.753835 4.900580 6.506164 36 H 6.022768 5.793866 4.352255 6.403381 6.492632 37 H 6.910356 4.664226 5.962952 5.391187 7.550669 38 H 3.711063 5.643499 5.102306 5.563308 3.195959 39 H 4.619180 7.250465 3.371472 7.377848 4.220321 40 H 4.692907 8.503463 2.160548 9.962312 5.997885 41 H 5.606947 9.411277 2.142773 9.805367 5.342035 42 H 1.080417 6.904663 4.870564 8.178551 3.147410 43 H 7.598912 1.079762 9.802715 2.944436 8.502095 44 H 3.131663 8.541797 5.902465 8.587384 1.080221 45 H 9.148749 2.750421 11.338874 2.161119 9.630540 46 H 7.193483 4.020110 8.789917 2.144556 6.896663 47 H 10.856478 5.083088 13.175907 3.404637 10.961730 48 H 9.290759 5.885381 11.076361 3.404059 8.677786 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807957 6.138674 8.075135 7.516940 8.387213 33 H 5.718893 4.781725 6.787742 6.016462 6.916981 34 H 6.978606 6.316745 8.182749 7.624240 8.468840 35 H 6.199238 4.730654 7.145888 5.910376 7.024102 36 H 7.666251 6.397425 8.729704 7.633912 8.718034 37 H 6.498508 5.637210 7.608763 6.883627 7.779304 38 H 6.920267 5.145033 7.755578 6.216069 7.451799 39 H 8.770519 6.954159 9.648408 8.025152 9.319315 40 H 11.140764 10.190215 12.368414 11.516040 12.542565 41 H 11.187056 9.438277 12.113409 10.512164 11.808687 42 H 9.231450 8.412815 10.340184 9.614046 10.515597 43 H 2.935191 4.300479 4.264965 5.302322 5.289531 44 H 9.786367 8.143436 10.491192 8.971875 10.120348 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229792 3.324486 0.000000 34 H 9.832307 2.600316 1.779572 0.000000 35 H 8.272755 3.058827 4.255718 4.717506 0.000000 36 H 10.003920 2.497818 4.736512 4.539452 1.776682 37 H 9.097592 2.479705 4.891964 4.857304 1.774825 38 H 8.616307 4.034447 2.553441 3.474543 3.463090 39 H 10.468848 4.281082 4.507415 4.623635 3.497841 40 H 13.900836 4.514717 6.141010 4.682633 6.493126 41 H 12.953329 5.773592 6.576037 6.170916 5.545559 42 H 11.793797 4.750612 3.640974 2.545056 6.731796 43 H 6.630675 5.161705 4.657627 5.256096 5.931000 44 H 11.101066 6.907149 4.770754 5.186336 7.115281 45 H 4.585071 6.837368 5.980153 7.034232 6.637966 46 H 4.601957 5.569610 4.236606 5.782522 3.917370 47 H 2.672987 8.953388 7.704766 9.042251 8.149797 48 H 2.675109 8.045875 6.467074 8.129055 6.150888 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967249 4.805640 0.000000 39 H 3.106232 4.656199 2.418279 0.000000 40 H 5.015873 6.213976 6.027258 4.947688 0.000000 41 H 4.496418 6.265200 4.757435 2.498573 4.295687 42 H 6.249183 7.040888 4.525794 5.268841 4.283306 43 H 6.834168 5.632796 6.630850 8.308559 9.340952 44 H 7.179364 8.307598 3.721485 4.599612 6.795828 45 H 7.954340 6.668988 7.476445 9.284417 11.194592 46 H 5.593540 5.068720 4.187140 5.924873 9.419214 47 H 9.702682 8.500461 8.802331 10.710311 13.280703 48 H 7.897263 7.324908 6.270204 7.989288 11.843339 41 42 43 44 45 41 H 0.000000 42 H 6.057110 0.000000 43 H 10.454120 7.573258 0.000000 44 H 5.576974 4.162660 9.346162 0.000000 45 H 11.632315 9.326106 2.300791 10.309557 0.000000 46 H 8.412644 7.795617 4.762606 7.313078 4.292191 47 H 13.167649 11.193253 4.724827 11.460976 2.458078 48 H 10.446750 9.977209 6.318509 8.879820 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832809 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0776959293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0355123792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3030 1919. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1295 817. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000028 -0.000001422 -0.000000744 2 9 0.000000041 -0.000001013 -0.000000372 3 9 0.000000097 0.000000729 -0.000000346 4 8 0.000000027 0.000000695 0.000000271 5 7 0.000000125 -0.000000548 0.000001169 6 7 -0.000000048 0.000000079 -0.000000604 7 7 -0.000000079 0.000000126 0.000001429 8 7 0.000000113 -0.000000405 0.000002172 9 7 0.000000082 0.000000970 0.000000483 10 6 0.000000002 0.000000084 -0.000000191 11 6 -0.000000030 -0.000000264 -0.000000757 12 6 0.000000099 -0.000000521 0.000000626 13 6 -0.000000014 0.000000250 -0.000000128 14 6 -0.000000000 0.000000447 -0.000001346 15 6 0.000000187 -0.000000560 -0.000000875 16 6 -0.000000049 -0.000000253 -0.000000370 17 6 -0.000000163 0.000000913 -0.000000176 18 6 -0.000000029 -0.000000736 -0.000000562 19 6 0.000000065 -0.000000161 -0.000000342 20 6 0.000000128 0.000001190 -0.000000091 21 6 -0.000000180 -0.000000551 0.000001506 22 6 0.000000002 -0.000001375 -0.000000651 23 6 -0.000000188 0.000000578 -0.000000395 24 6 -0.000000042 -0.000000225 -0.000000251 25 6 -0.000000055 0.000000311 0.000002055 26 6 0.000000098 -0.000000743 -0.000000286 27 6 -0.000000023 0.000000476 -0.000000172 28 6 0.000000077 -0.000000341 -0.000000118 29 6 -0.000000052 0.000000726 0.000000188 30 6 0.000000106 0.000000378 0.000000056 31 6 -0.000000274 0.000000530 0.000000421 32 1 -0.000000070 -0.000000490 -0.000001035 33 1 0.000000040 -0.000000586 0.000000662 34 1 0.000000029 -0.000001152 0.000000341 35 1 0.000000010 0.000000914 -0.000001149 36 1 0.000000030 0.000000743 -0.000001368 37 1 -0.000000021 0.000000337 -0.000001853 38 1 -0.000000029 0.000000745 0.000000729 39 1 -0.000000059 0.000001326 0.000000114 40 1 -0.000000014 -0.000000568 -0.000000508 41 1 -0.000000046 0.000001664 -0.000000045 42 1 0.000000070 -0.000001245 0.000001191 43 1 0.000000042 -0.000001774 -0.000000700 44 1 -0.000000019 0.000000606 0.000002485 45 1 0.000000032 -0.000001180 -0.000000712 46 1 -0.000000001 0.000000697 0.000000076 47 1 0.000000009 -0.000000673 -0.000000256 48 1 -0.000000052 0.000001271 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002485 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000045 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 25 26 31 DE= -2.18D-11 DEPred=-4.04D-11 R= 5.40D-01 Trust test= 5.40D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00066 0.00197 0.00289 0.00378 0.00574 Eigenvalues --- 0.00761 0.01024 0.01147 0.01493 0.01571 Eigenvalues --- 0.01746 0.01809 0.01922 0.02024 0.02105 Eigenvalues --- 0.02125 0.02151 0.02161 0.02187 0.02201 Eigenvalues --- 0.02209 0.02214 0.02217 0.02233 0.02251 Eigenvalues --- 0.02271 0.02277 0.02287 0.02328 0.02484 Eigenvalues --- 0.02517 0.02817 0.02926 0.03737 0.03843 Eigenvalues --- 0.04641 0.04897 0.05131 0.05543 0.05634 Eigenvalues --- 0.05690 0.05814 0.06260 0.06452 0.06846 Eigenvalues --- 0.07648 0.08098 0.08322 0.09333 0.12049 Eigenvalues --- 0.14065 0.14766 0.15572 0.15901 0.15965 Eigenvalues --- 0.15993 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16033 0.16070 0.16108 0.16303 0.17121 Eigenvalues --- 0.17678 0.19199 0.20712 0.21715 0.22157 Eigenvalues --- 0.22691 0.22840 0.23242 0.23899 0.24089 Eigenvalues --- 0.24233 0.24712 0.24793 0.24867 0.24988 Eigenvalues --- 0.25248 0.25609 0.25901 0.26665 0.27020 Eigenvalues --- 0.27871 0.28896 0.29520 0.30272 0.31330 Eigenvalues --- 0.31870 0.32647 0.33045 0.34162 0.34515 Eigenvalues --- 0.34548 0.34661 0.34817 0.34985 0.35176 Eigenvalues --- 0.35445 0.35487 0.35504 0.35536 0.35637 Eigenvalues --- 0.35657 0.35715 0.36008 0.36094 0.36281 Eigenvalues --- 0.36789 0.40231 0.40832 0.42194 0.42378 Eigenvalues --- 0.43061 0.43154 0.44839 0.45750 0.46280 Eigenvalues --- 0.46779 0.46855 0.47254 0.47608 0.47886 Eigenvalues --- 0.47945 0.49235 0.49708 0.50085 0.51895 Eigenvalues --- 0.52936 0.53439 0.54725 0.56115 0.61123 Eigenvalues --- 0.63459 0.65081 1.28143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.23821559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94755 0.05245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 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-3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 0.00000 0.00000 0.00425 D86 -3.12281 0.00000 -0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 -0.00000 -0.00000 -0.00000 3.13062 D88 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 0.00357 D89 -2.93452 -0.00000 -0.00000 -0.00000 -0.00000 -2.93453 D90 0.20895 -0.00000 -0.00000 -0.00000 -0.00000 0.20895 D91 0.22282 -0.00000 -0.00000 0.00000 0.00000 0.22282 D92 -2.91689 0.00000 -0.00000 0.00000 0.00000 -2.91689 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 0.00000 -0.00000 0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 -0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 -0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 -0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 -0.00000 0.00000 0.00000 -3.12964 D102 0.02638 0.00000 -0.00000 0.00000 0.00000 0.02638 D103 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 -0.00000 0.00000 0.00000 -3.11709 D105 3.13141 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 -0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D109 -0.00489 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 0.00000 0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.122187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749453 -1.719679 2.594770 2 9 0 -3.548507 -0.954863 1.778521 3 9 0 -6.994532 -0.945082 -1.383006 4 8 0 -0.814693 0.222594 -1.278022 5 7 0 -2.097961 2.014383 0.698585 6 7 0 1.549814 -1.063092 0.252813 7 7 0 -1.832692 2.723071 -0.422908 8 7 0 -3.638125 3.568458 0.633413 9 7 0 8.612158 1.019668 -1.665187 10 6 0 -1.509666 -0.228786 -0.144025 11 6 0 -0.881542 -1.592049 0.276924 12 6 0 -1.347345 0.810979 0.992398 13 6 0 -2.997375 -0.431841 -0.467396 14 6 0 -0.813223 -2.562898 -0.906245 15 6 0 0.483073 -1.423729 0.893564 16 6 0 -3.942581 -0.781217 0.494752 17 6 0 -3.470308 -0.266416 -1.769012 18 6 0 2.649741 -0.992348 1.080793 19 6 0 -5.287167 -0.959108 0.221174 20 6 0 -4.810819 -0.435679 -2.096710 21 6 0 -3.181656 2.524968 1.303423 22 6 0 2.404302 -1.311056 2.387672 23 6 0 -5.698477 -0.778914 -1.090283 24 6 0 3.943160 -0.575760 0.505414 25 6 0 -2.782855 3.642511 -0.414567 26 6 0 5.141582 -0.713966 1.215400 27 6 0 3.975167 -0.026250 -0.781542 28 6 0 6.343823 -0.303488 0.662328 29 6 0 5.172807 0.385617 -1.344643 30 6 0 6.363291 0.250371 -0.622609 31 6 0 7.607161 0.675809 -1.200142 32 1 0 -1.539508 -2.010877 1.044088 33 1 0 -0.290335 1.069775 1.080954 34 1 0 -1.705036 0.422712 1.945135 35 1 0 -0.146058 -2.170478 -1.674231 36 1 0 -1.805641 -2.709198 -1.339319 37 1 0 -0.434465 -3.531939 -0.572754 38 1 0 -0.993024 1.173789 -1.371697 39 1 0 -2.753566 -0.004775 -2.537703 40 1 0 -5.985370 -1.226442 1.003848 41 1 0 -5.166834 -0.304930 -3.111215 42 1 0 -3.589790 2.111647 2.214407 43 1 0 3.087501 -1.315994 3.223795 44 1 0 -2.853479 4.391709 -1.189546 45 1 0 5.144373 -1.157891 2.205015 46 1 0 3.046705 0.073313 -1.331485 47 1 0 7.268797 -0.414890 1.216621 48 1 0 5.191318 0.813077 -2.340785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441133 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606245 4.266450 6.290064 0.000000 5 N 5.064237 3.476603 6.088338 2.960449 0.000000 6 N 2.560557 5.322817 8.700327 3.096342 4.793310 7 N 5.959184 4.617089 6.404821 2.831947 1.352905 8 N 7.145779 4.666877 5.975237 4.777045 2.188950 9 N 9.352721 12.792172 15.732407 9.468407 11.012879 10 C 3.850633 2.894865 5.668502 1.404521 2.467365 11 C 2.837048 3.126260 6.367306 2.390660 3.829337 12 C 3.656280 2.929386 6.373149 2.405145 1.448424 13 C 5.007405 2.370958 4.132677 2.418574 2.855253 14 C 3.925568 4.156384 6.407279 2.810193 5.017721 15 C 1.747183 4.154108 7.831120 3.018337 4.303529 16 C 5.225511 1.354072 3.587093 3.732834 3.355525 17 C 6.241871 3.614563 3.609674 2.744539 3.629658 18 C 2.536185 6.237508 9.954122 4.363759 5.632689 19 C 6.530942 2.334156 2.342795 4.862821 4.386411 20 C 7.387508 4.108577 2.353183 4.131900 4.601747 21 C 5.927750 3.531221 5.813447 4.191336 1.341984 22 C 1.717087 5.994487 10.133610 5.113836 5.846531 23 C 7.486017 3.589340 1.339051 4.988949 4.895536 24 C 3.984184 7.608521 11.105658 5.143459 6.575811 25 C 7.091290 5.150894 6.302548 4.039190 2.087819 26 C 4.712210 8.711647 12.413316 6.524684 7.753836 27 C 4.967133 8.001370 11.024533 4.821947 6.575548 28 C 6.085795 9.976390 13.509506 7.435460 8.754287 29 C 6.286279 9.360147 12.239950 5.990089 7.726042 30 C 6.763712 10.269457 13.432749 7.207897 8.743573 31 C 8.195601 11.661066 14.692521 8.434399 9.979295 32 H 2.780064 2.385505 6.064981 3.302415 4.078475 33 H 3.339739 3.898903 7.421388 2.560748 2.075090 34 H 3.322105 2.307349 6.397355 3.349850 2.059537 35 H 4.385149 4.997586 6.963333 2.516117 5.191650 36 H 4.794237 3.979472 5.480749 3.095341 5.152739 37 H 3.836556 4.676224 7.098086 3.839074 5.928339 38 H 5.209725 4.580996 6.364577 0.972291 2.492699 39 H 6.446264 4.490478 4.494808 2.323300 3.870449 40 H 6.937734 2.571415 2.606653 5.834598 5.070314 41 H 8.340398 5.191427 2.595570 4.751843 5.414035 42 H 5.801100 3.097610 5.820416 4.844249 2.129022 43 H 2.454608 6.801164 11.090878 6.153107 6.660113 44 H 8.040599 6.154537 6.757742 4.641767 3.128502 45 H 4.447790 8.705704 12.659866 7.039016 8.048854 46 H 4.889546 7.363838 10.092880 3.864652 5.861444 47 H 6.789964 10.845338 14.507988 8.483657 9.690504 48 H 7.106667 9.822364 12.349227 6.127830 7.988397 6 7 8 9 10 6 N 0.000000 7 N 5.121813 0.000000 8 N 6.964971 2.256121 0.000000 9 N 7.608765 10.655502 12.722002 0.000000 10 C 3.195929 2.982546 4.421969 10.311347 0.000000 11 C 2.488347 4.473780 5.861456 10.036095 1.558918 12 C 3.528832 2.427910 3.602810 10.310092 1.548844 13 C 4.646946 3.363322 4.198183 11.761073 1.535929 14 C 3.029319 5.405034 6.924171 10.111803 2.552271 15 C 1.295592 4.928672 6.478725 8.865631 2.544698 16 C 5.504942 4.192107 4.362521 12.865846 2.575324 17 C 5.470292 3.664807 4.528363 12.151163 2.546785 18 C 1.378549 6.013124 7.780640 6.865786 4.402712 19 C 6.837845 5.089860 4.836128 14.165632 3.864745 20 C 6.809667 4.652801 4.986170 13.508536 3.841015 21 C 6.030320 2.199810 1.321419 12.254493 3.531829 22 C 2.312847 6.490428 7.962287 7.771449 4.785389 23 C 7.377153 5.258667 5.110364 14.434669 4.329455 24 C 2.455484 6.715990 8.640996 5.390403 5.502315 25 C 6.431183 1.322215 1.354708 11.759663 4.084256 26 C 3.734871 7.945928 9.785762 4.831994 6.806066 27 C 2.833243 6.435729 8.537344 4.834920 5.525472 28 C 4.871059 8.785965 10.706638 3.509047 7.895129 29 C 4.216242 7.442466 9.574743 3.511966 6.817215 30 C 5.065679 8.563192 10.612051 2.595417 7.902030 31 C 6.467326 9.690521 11.755246 1.159536 9.222267 32 H 3.326909 4.964705 5.975101 10.935296 2.142044 33 H 2.936169 2.715483 4.201358 9.316554 2.161852 34 H 3.957981 3.303872 3.918312 10.946930 2.197091 35 H 2.795672 5.325162 7.103178 9.321130 2.823317 36 H 4.062466 5.509091 6.830712 11.069831 2.769254 37 H 3.273244 6.411133 7.882507 10.185868 3.500097 38 H 3.756154 2.001379 4.092856 9.610901 1.934247 39 H 5.236992 3.572326 4.858644 11.445105 2.706873 40 H 7.574281 5.905846 5.351434 15.008550 4.727035 41 H 7.550156 5.245216 5.600207 13.917836 4.710084 42 H 6.351563 3.227486 2.150390 12.850338 3.920045 43 H 3.354874 7.336265 8.706434 7.738172 5.801567 44 H 7.157111 2.100975 2.148626 11.960674 4.924218 45 H 4.091569 8.405193 10.096563 5.634337 7.117406 46 H 2.458067 5.626299 7.795115 5.655193 4.718246 47 H 5.835740 9.765856 11.626183 3.488179 8.885235 48 H 4.848433 7.527486 9.715815 3.493030 7.128423 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908091 3.082939 0.000000 15 C 1.506901 2.890349 3.866467 2.493472 0.000000 16 C 3.174091 3.085124 1.393272 3.863944 4.489797 17 C 3.555962 3.645976 1.394717 3.616393 4.904885 18 C 3.670941 4.385943 5.882260 4.290346 2.217115 19 C 4.451208 4.387504 2.448527 4.884607 5.827833 20 C 4.733978 4.805456 2.437880 4.682205 6.159811 21 C 4.826391 2.529662 3.451446 6.031458 5.402816 22 C 3.915481 4.530417 6.172727 4.771737 2.436428 23 C 5.072800 5.079141 2.793635 5.204054 6.524031 24 C 4.935869 5.490868 7.009857 5.344593 3.583562 25 C 5.611932 3.472437 4.080338 6.529035 6.168005 26 C 6.158717 6.669435 8.315890 6.586321 4.723246 27 C 5.211497 5.672473 6.991390 5.420222 4.117481 28 C 7.349478 7.778498 9.410140 7.667376 5.971332 29 C 6.572350 6.939385 8.257704 6.687188 5.502446 30 C 7.529361 7.897875 9.386776 7.713448 6.299076 31 C 8.909713 9.220015 10.687375 9.026542 7.716495 32 H 1.094018 2.828864 2.627416 2.153141 2.111453 33 H 2.842762 1.091827 3.461258 4.173570 2.617411 34 H 2.742322 1.089221 2.867178 4.223691 3.050076 35 H 2.163913 4.176492 3.550959 1.090368 2.747182 36 H 2.171226 4.247186 2.714191 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726997 38 H 3.221838 2.417875 2.722725 3.769854 3.749315 39 H 3.734440 3.886455 2.127910 3.601468 4.925733 40 H 5.168283 5.065816 3.424042 5.673242 6.472390 41 H 5.612476 5.716065 3.422344 5.377196 7.015085 42 H 4.980544 2.865939 3.743309 6.268905 5.552632 43 H 4.951117 5.401019 7.171634 5.816154 3.496374 44 H 6.468727 4.455440 4.879431 7.253238 7.020772 45 H 6.341741 6.891247 8.599825 6.866363 4.849567 46 H 4.559774 5.025162 6.126397 4.693557 3.710012 47 H 8.288351 8.705798 10.403388 8.627835 6.867909 48 H 7.036808 7.339225 8.492002 7.036307 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621687 6.789946 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754798 1.390326 8.128122 2.423525 0.000000 21 C 3.487666 4.161130 6.813682 4.212270 4.793798 22 C 6.644306 7.271887 1.367388 7.998517 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888424 7.760683 1.475648 9.242655 9.133609 25 C 4.662746 4.193665 7.295966 5.277371 4.855294 26 C 9.112951 9.125331 2.510953 10.478902 10.492750 27 C 8.055410 7.514511 2.481610 9.363039 8.893304 28 C 10.298855 10.110883 3.780989 11.657803 11.491553 29 C 9.372042 8.678057 3.761301 10.661666 10.045542 30 C 10.417469 9.913676 4.270407 11.743422 11.291783 31 C 11.764018 11.132013 5.706262 13.075044 12.499819 32 H 2.754740 3.832057 4.311445 3.978486 4.800764 33 H 4.136267 4.474364 3.591156 5.461127 5.727016 34 H 2.925690 4.169649 4.659782 4.208697 5.169065 35 H 4.587822 3.832110 4.098126 5.611681 4.994798 36 H 3.412835 2.987128 5.353032 4.197496 3.843648 37 H 4.583985 4.616385 4.323895 5.549639 5.573306 38 H 4.000695 2.892919 4.896590 5.052341 4.206137 39 H 3.348493 1.083079 6.577579 3.865396 2.147660 40 H 2.151834 3.864704 8.638627 1.082374 3.408568 41 H 3.837792 2.163607 8.896310 3.398124 1.083080 42 H 3.383835 4.640807 7.060568 4.035295 5.154174 43 H 7.560140 8.308706 2.211072 8.903828 9.563796 44 H 5.548168 4.734383 8.026702 6.045181 5.287513 45 H 9.254168 9.528922 2.741253 10.620365 10.868868 46 H 7.274303 6.540512 2.666889 8.539910 7.911089 47 H 11.240564 11.147395 4.656993 12.607113 12.525802 48 H 9.695883 8.747342 4.628862 10.931739 10.082743 21 22 23 24 25 21 C 0.000000 22 C 6.862478 0.000000 23 C 4.793731 8.833707 0.000000 24 C 7.811167 2.540008 9.774900 0.000000 25 C 2.087925 7.700453 5.339143 7.992462 0.000000 26 C 8.931670 3.037012 11.082747 1.399785 9.188710 27 C 7.878826 3.763278 9.707791 1.399729 7.698399 28 C 9.957204 4.417219 12.178450 2.421144 10.001343 29 C 9.021426 4.947069 10.936437 2.420534 8.646674 30 C 9.999470 5.212815 12.114635 2.794989 9.757145 31 C 11.228793 6.624937 13.385376 4.230869 10.833785 32 H 4.830921 4.224761 4.834283 5.692923 5.969455 33 H 3.244505 3.825826 6.113912 4.578375 3.881779 34 H 2.647958 4.482014 5.158026 5.913701 4.134851 35 H 6.334704 4.872577 5.753850 4.900579 6.506173 36 H 6.022789 5.793867 4.352262 6.403382 6.492636 37 H 6.910370 4.664231 5.962952 5.391200 7.550675 38 H 3.711072 5.643504 5.102306 5.563306 3.195964 39 H 4.619211 7.250469 3.371472 7.377853 4.220340 40 H 4.692934 8.503454 2.160549 9.962305 5.997892 41 H 5.606985 9.411278 2.142773 9.805373 5.342056 42 H 1.080417 6.904640 4.870614 8.178518 3.147410 43 H 7.598891 1.079762 9.802710 2.944435 8.502090 44 H 3.131663 8.541796 5.902475 8.587371 1.080221 45 H 9.148720 2.750420 11.338872 2.161119 9.630525 46 H 7.193457 4.020110 8.789919 2.144556 6.896644 47 H 10.856438 5.083088 13.175906 3.404638 10.961705 48 H 9.290722 5.885381 11.076363 3.404058 8.677756 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455844 1.435881 32 H 6.807958 6.138673 8.075136 7.516940 8.387214 33 H 5.718876 4.781702 6.787721 6.016437 6.916957 34 H 6.978591 6.316727 8.182731 7.624220 8.468820 35 H 6.199237 4.730656 7.145888 5.910379 7.024104 36 H 7.666254 6.397427 8.729707 7.633914 8.718037 37 H 6.498520 5.637224 7.608778 6.883643 7.779321 38 H 6.920266 5.145027 7.755574 6.216062 7.451792 39 H 8.770524 6.954165 9.648415 8.025159 9.319322 40 H 11.140756 10.190210 12.368406 11.516035 12.542558 41 H 11.187062 9.438285 12.113416 10.512174 11.808696 42 H 9.231412 8.412781 10.340140 9.614007 10.515552 43 H 2.935190 4.300479 4.264964 5.302321 5.289530 44 H 9.786352 8.143417 10.491171 8.971850 10.120324 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148136 3.871911 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229766 3.324487 0.000000 34 H 9.832286 2.600316 1.779572 0.000000 35 H 8.272758 3.058828 4.255713 4.717505 0.000000 36 H 10.003923 2.497820 4.736508 4.539451 1.776682 37 H 9.097610 2.479703 4.891962 4.857302 1.774825 38 H 8.616299 4.034446 2.553446 3.474543 3.463090 39 H 10.468855 4.281076 4.507421 4.623635 3.497849 40 H 13.900828 4.514715 6.141008 4.682626 6.493140 41 H 12.953339 5.773586 6.576042 6.170914 5.545573 42 H 11.793748 4.750633 3.640964 2.545056 6.731819 43 H 6.630674 5.161705 4.657622 5.256090 5.930995 44 H 11.101037 6.907152 4.770757 5.186336 7.115289 45 H 4.585071 6.837368 5.980139 7.034220 6.637962 46 H 4.601957 5.569609 4.236583 5.782505 3.917373 47 H 2.672987 8.953389 7.704746 9.042233 8.149797 48 H 2.675109 8.045875 6.467048 8.129034 6.150892 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967238 4.805639 0.000000 39 H 3.106217 4.656193 2.418282 0.000000 40 H 5.015888 6.213979 6.027258 4.947688 0.000000 41 H 4.496414 6.265196 4.757438 2.498574 4.295687 42 H 6.249217 7.040910 4.525805 5.268878 4.283351 43 H 6.834169 5.632800 6.630856 8.308563 9.340941 44 H 7.179364 8.307602 3.721489 4.599629 6.795832 45 H 7.954342 6.668998 7.476446 9.284422 11.194583 46 H 5.593540 5.068733 4.187132 5.924880 9.419210 47 H 9.702685 8.500476 8.802328 10.710317 13.280694 48 H 7.897264 7.324925 6.270194 7.989295 11.843334 41 42 43 44 45 41 H 0.000000 42 H 6.057158 0.000000 43 H 10.454121 7.573229 0.000000 44 H 5.576992 4.162659 9.346160 0.000000 45 H 11.632319 9.326070 2.300790 10.309546 0.000000 46 H 8.412653 7.795590 4.762606 7.313062 4.292191 47 H 13.167656 11.193207 4.724825 11.460956 2.458078 48 H 10.446761 9.977170 6.318508 8.879793 4.954918 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0774460376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0352625565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2803 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2059 124. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000207 -0.000001272 -0.000000898 2 9 0.000000043 -0.000000956 -0.000000487 3 9 0.000000100 0.000000758 -0.000000377 4 8 -0.000000303 0.000000810 0.000000220 5 7 0.000000253 -0.000000184 0.000001154 6 7 0.000000020 -0.000000479 -0.000000785 7 7 -0.000000049 0.000000078 0.000002040 8 7 -0.000001034 -0.000000533 0.000001725 9 7 0.000000089 0.000000925 0.000000452 10 6 -0.000000029 0.000000046 -0.000000086 11 6 0.000000020 -0.000000340 -0.000000804 12 6 -0.000000323 -0.000000407 0.000000578 13 6 0.000000135 0.000000263 -0.000000049 14 6 0.000000019 0.000000531 -0.000001213 15 6 -0.000000328 -0.000000516 -0.000000554 16 6 -0.000000015 -0.000000246 -0.000000633 17 6 0.000000238 0.000000946 0.000000303 18 6 0.000000157 -0.000000143 -0.000000237 19 6 0.000000267 -0.000000183 -0.000000173 20 6 0.000000048 0.000001134 -0.000000227 21 6 0.000000386 -0.000000758 0.000001430 22 6 -0.000000075 -0.000001542 -0.000000869 23 6 -0.000000388 0.000000467 -0.000000240 24 6 -0.000000035 -0.000000285 -0.000000402 25 6 0.000000583 0.000000343 0.000002178 26 6 -0.000000169 -0.000000615 -0.000000355 27 6 0.000000088 0.000000210 0.000000181 28 6 0.000000234 -0.000000413 -0.000000214 29 6 -0.000000094 0.000000852 -0.000000011 30 6 -0.000000166 0.000000283 0.000000215 31 6 0.000000040 0.000000669 0.000000323 32 1 0.000000110 -0.000000542 -0.000001114 33 1 -0.000000119 -0.000000689 0.000000553 34 1 0.000000164 -0.000000966 0.000000257 35 1 -0.000000064 0.000000894 -0.000001135 36 1 -0.000000028 0.000000682 -0.000001442 37 1 0.000000025 0.000000261 -0.000001868 38 1 -0.000000048 0.000000623 0.000000620 39 1 -0.000000007 0.000001467 -0.000000008 40 1 -0.000000027 -0.000000571 -0.000000632 41 1 -0.000000055 0.000001709 -0.000000102 42 1 0.000000118 -0.000001312 0.000001268 43 1 0.000000013 -0.000001869 -0.000000692 44 1 -0.000000023 0.000000669 0.000002465 45 1 0.000000048 -0.000001187 -0.000000647 46 1 -0.000000033 0.000000804 0.000000101 47 1 -0.000000013 -0.000000671 -0.000000314 48 1 0.000000016 0.000001254 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000000721 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 0.000000141 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 23 25 26 32 DE= -5.91D-12 DEPred=-1.12D-11 R= 5.27D-01 Trust test= 5.27D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00105 0.00186 0.00302 0.00439 0.00531 Eigenvalues --- 0.00720 0.00976 0.01149 0.01499 0.01603 Eigenvalues --- 0.01746 0.01818 0.01948 0.02018 0.02101 Eigenvalues --- 0.02117 0.02151 0.02161 0.02189 0.02204 Eigenvalues --- 0.02208 0.02215 0.02224 0.02238 0.02251 Eigenvalues --- 0.02276 0.02278 0.02288 0.02341 0.02489 Eigenvalues --- 0.02521 0.02844 0.02940 0.03810 0.04409 Eigenvalues --- 0.04816 0.04888 0.05167 0.05530 0.05631 Eigenvalues --- 0.05684 0.05755 0.06332 0.06560 0.07080 Eigenvalues --- 0.07670 0.08090 0.08349 0.09325 0.11868 Eigenvalues --- 0.14172 0.14951 0.15547 0.15900 0.15988 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16035 0.16065 0.16102 0.16317 0.17134 Eigenvalues --- 0.18172 0.18943 0.20439 0.21782 0.22165 Eigenvalues --- 0.22743 0.22846 0.23223 0.24051 0.24094 Eigenvalues --- 0.24369 0.24763 0.24856 0.24884 0.25004 Eigenvalues --- 0.25407 0.25578 0.25902 0.26760 0.27190 Eigenvalues --- 0.27696 0.28940 0.29494 0.30604 0.31373 Eigenvalues --- 0.32006 0.32648 0.33148 0.34159 0.34515 Eigenvalues --- 0.34559 0.34683 0.34827 0.34980 0.35184 Eigenvalues --- 0.35460 0.35487 0.35537 0.35573 0.35620 Eigenvalues --- 0.35652 0.35720 0.36031 0.36093 0.36290 Eigenvalues --- 0.36774 0.40419 0.40788 0.42124 0.42359 Eigenvalues --- 0.43111 0.43378 0.44775 0.45839 0.46328 Eigenvalues --- 0.46789 0.46877 0.47461 0.47616 0.47872 Eigenvalues --- 0.48020 0.49364 0.49709 0.49986 0.52048 Eigenvalues --- 0.52908 0.53451 0.54844 0.56027 0.61146 Eigenvalues --- 0.63497 0.65010 1.28461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.41684379D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05333702D-03 Quartic linear search produced a step of -0.32660. Iteration 1 RMS(Cart)= 0.00003492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 0.00000 -0.00000 2.90249 R19 2.89511 -0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 -0.00000 2.04539 R36 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 -0.00000 0.00000 0.00000 2.09643 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90160 0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92275 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 -0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 -0.00000 0.00000 0.00000 1.89663 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 -0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 -0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 -0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 -0.00000 0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 0.00000 0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 -0.00000 0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 -0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 0.00000 0.00000 -0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 -0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 -0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 -0.00000 -0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 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0.00000 -0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 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 0.000035 0.000004 NO Predicted change in Energy=-1.376730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719645 2.594778 2 9 0 -3.548516 -0.954893 1.778509 3 9 0 -6.994519 -0.945108 -1.383042 4 8 0 -0.814692 0.222625 -1.278002 5 7 0 -2.097994 2.014386 0.698607 6 7 0 1.549820 -1.063074 0.252817 7 7 0 -1.832722 2.723084 -0.422878 8 7 0 -3.638170 3.568451 0.633436 9 7 0 8.612179 1.019588 -1.665226 10 6 0 -1.509669 -0.228770 -0.144014 11 6 0 -0.881535 -1.592031 0.276929 12 6 0 -1.347369 0.810988 0.992420 13 6 0 -2.997373 -0.431837 -0.467398 14 6 0 -0.813206 -2.562873 -0.906245 15 6 0 0.483078 -1.423704 0.893571 16 6 0 -3.942583 -0.781234 0.494739 17 6 0 -3.470298 -0.266400 -1.769015 18 6 0 2.649748 -0.992329 1.080797 19 6 0 -5.287164 -0.959137 0.221149 20 6 0 -4.810806 -0.435672 -2.096725 21 6 0 -3.181694 2.524961 1.303443 22 6 0 2.404309 -1.311031 2.387678 23 6 0 -5.698467 -0.778931 -1.090308 24 6 0 3.943169 -0.575755 0.505412 25 6 0 -2.782891 3.642520 -0.414535 26 6 0 5.141589 -0.713938 1.215408 27 6 0 3.975183 -0.026288 -0.781561 28 6 0 6.343832 -0.303481 0.662327 29 6 0 5.172825 0.385558 -1.344671 30 6 0 6.363306 0.250334 -0.622629 31 6 0 7.607179 0.675749 -1.200172 32 1 0 -1.539499 -2.010867 1.044089 33 1 0 -0.290364 1.069793 1.080993 34 1 0 -1.705070 0.422708 1.945148 35 1 0 -0.146031 -2.170451 -1.674220 36 1 0 -1.805619 -2.709165 -1.339332 37 1 0 -0.434457 -3.531917 -0.572755 38 1 0 -0.993033 1.173819 -1.371672 39 1 0 -2.753554 -0.004742 -2.537698 40 1 0 -5.985371 -1.226489 1.003814 41 1 0 -5.166815 -0.304913 -3.111231 42 1 0 -3.589832 2.111630 2.214421 43 1 0 3.087508 -1.315972 3.223800 44 1 0 -2.853514 4.391722 -1.189510 45 1 0 5.144376 -1.157829 2.205038 46 1 0 3.046723 0.073257 -1.331511 47 1 0 7.268804 -0.414864 1.216628 48 1 0 5.191341 0.812984 -2.340829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740260 4.676584 0.000000 4 O 4.606236 4.266451 6.290063 0.000000 5 N 5.064231 3.476611 6.088335 2.960448 0.000000 6 N 2.560557 5.322826 8.700327 3.096344 4.793333 7 N 5.959174 4.617095 6.404818 2.831945 1.352904 8 N 7.145775 4.666891 5.975239 4.777046 2.188951 9 N 9.352723 12.792201 15.732408 9.468421 11.012953 10 C 3.850629 2.894866 5.668502 1.404521 2.467364 11 C 2.837049 3.126255 6.367306 2.390660 3.829337 12 C 3.656274 2.929389 6.373146 2.405146 1.448424 13 C 5.007406 2.370958 4.132677 2.418573 2.855251 14 C 3.925572 4.156371 6.407271 2.810196 5.017721 15 C 1.747183 4.154112 7.831122 3.018333 4.303534 16 C 5.225517 1.354071 3.587092 3.732833 3.355527 17 C 6.241871 3.614563 3.609674 2.744537 3.629650 18 C 2.536185 6.237522 9.954126 4.363759 5.632713 19 C 6.530949 2.334156 2.342795 4.862820 4.386412 20 C 7.387511 4.108576 2.353183 4.131899 4.601740 21 C 5.927748 3.531237 5.813451 4.191337 1.341984 22 C 1.717087 5.994501 10.133616 5.113831 5.846545 23 C 7.486024 3.589340 1.339051 4.988948 4.895533 24 C 3.984185 7.608539 11.105661 5.143464 6.575851 25 C 7.091281 5.150906 6.302551 4.039190 2.087819 26 C 4.712210 8.711663 12.413319 6.524686 7.753863 27 C 4.967135 8.001394 11.024534 4.821961 6.575616 28 C 6.085796 9.976410 13.509509 7.435465 8.754327 29 C 6.286281 9.360174 12.239951 5.990105 7.726116 30 C 6.763713 10.269482 13.432751 7.207908 8.743634 31 C 8.195603 11.661093 14.692522 8.434412 9.979364 32 H 2.780067 2.385498 6.064985 3.302414 4.078473 33 H 3.339722 3.898902 7.421387 2.560755 2.075091 34 H 3.322109 2.307347 6.397346 3.349851 2.059537 35 H 4.385142 4.997582 6.963335 2.516130 5.191659 36 H 4.794246 3.979459 5.480737 3.095334 5.152729 37 H 3.836567 4.676201 7.098067 3.839081 5.928338 38 H 5.209716 4.580999 6.364575 0.972290 2.492699 39 H 6.446262 4.490478 4.494808 2.323298 3.870440 40 H 6.937744 2.571415 2.606652 5.834598 5.070318 41 H 8.340401 5.191427 2.595571 4.751841 5.414025 42 H 5.801102 3.097627 5.820420 4.844250 2.129021 43 H 2.454607 6.801181 11.090888 6.153102 6.660128 44 H 8.040588 6.154548 6.757746 4.641766 3.128502 45 H 4.447790 8.705716 12.659871 7.039014 8.048863 46 H 4.889547 7.363864 10.092881 3.864673 5.861525 47 H 6.789965 10.845357 14.507992 8.483660 9.690537 48 H 7.106669 9.822394 12.349227 6.127851 7.988488 6 7 8 9 10 6 N 0.000000 7 N 5.121831 0.000000 8 N 6.964994 2.256122 0.000000 9 N 7.608763 10.655576 12.722091 0.000000 10 C 3.195937 2.982544 4.421972 10.311367 0.000000 11 C 2.488346 4.473779 5.861459 10.036091 1.558918 12 C 3.528856 2.427910 3.602810 10.310150 1.548844 13 C 4.646950 3.363320 4.198185 11.761086 1.535929 14 C 3.029309 5.405034 6.924173 10.111773 2.552272 15 C 1.295592 4.928673 6.478732 8.865631 2.544698 16 C 5.504948 4.192109 4.362530 12.865864 2.575324 17 C 5.470291 3.664799 4.528359 12.151164 2.546785 18 C 1.378549 6.013141 7.780665 6.865787 4.402719 19 C 6.837848 5.089861 4.836137 14.165645 3.864745 20 C 6.809666 4.652793 4.986166 13.508534 3.841015 21 C 6.030344 2.199810 1.321420 12.254574 3.531832 22 C 2.312847 6.490434 7.962302 7.771452 4.785391 23 C 7.377154 5.258664 5.110367 14.434674 4.329455 24 C 2.455484 6.716025 8.641038 5.390403 5.502326 25 C 6.431202 1.322215 1.354708 11.759745 4.084258 26 C 3.734873 7.945950 9.785791 4.831994 6.806074 27 C 2.833239 6.435795 8.537418 4.834921 5.525492 28 C 4.871060 8.786001 10.706683 3.509047 7.895140 29 C 4.216238 7.442541 9.574829 3.511966 6.817236 30 C 5.065678 8.563251 10.612121 2.595417 7.902047 31 C 6.467324 9.690589 11.755327 1.159536 9.222285 32 H 3.326909 4.964702 5.975102 10.935293 2.142043 33 H 2.936200 2.715487 4.201358 9.316625 2.161853 34 H 3.958010 3.303872 3.918311 10.946995 2.197090 35 H 2.795651 5.325173 7.103190 9.321087 2.823325 36 H 4.062454 5.509079 6.830705 11.069794 2.769248 37 H 3.273242 6.411134 7.882506 10.185839 3.500097 38 H 3.756163 2.001377 4.092856 9.610935 1.934247 39 H 5.236990 3.572314 4.858637 11.445101 2.706873 40 H 7.574286 5.905850 5.351447 15.008568 4.727035 41 H 7.550153 5.245205 5.600200 13.917827 4.710084 42 H 6.351587 3.227485 2.150390 12.850420 3.920047 43 H 3.354874 7.336273 8.706452 7.738179 5.801569 44 H 7.157127 2.100975 2.148626 11.960757 4.924219 45 H 4.091574 8.405196 10.096572 5.634337 7.117409 46 H 2.458060 5.626383 7.795203 5.655193 4.718270 47 H 5.835742 9.765884 11.626220 3.488179 8.885244 48 H 4.848429 7.527581 9.715920 3.493030 7.128448 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529465 0.000000 14 C 1.532026 3.908093 3.082935 0.000000 15 C 1.506900 2.890356 3.866468 2.493470 0.000000 16 C 3.174089 3.085124 1.393272 3.863935 4.489800 17 C 3.555964 3.645972 1.394717 3.616393 4.904885 18 C 3.670941 4.385967 5.882265 4.290337 2.217115 19 C 4.451206 4.387503 2.448527 4.884597 5.827835 20 C 4.733980 4.805452 2.437880 4.682203 6.159812 21 C 4.826395 2.529662 3.451450 6.031460 5.402824 22 C 3.915481 4.530430 6.172731 4.771733 2.436427 23 C 5.072801 5.079139 2.793636 5.204047 6.524033 24 C 4.935868 5.490904 7.009865 5.344578 3.583562 25 C 5.611933 3.472437 4.080341 6.529037 6.168008 26 C 6.158718 6.669460 8.315896 6.586316 4.723248 27 C 5.211493 5.672530 6.991402 5.420191 4.117479 28 C 7.349478 7.778533 9.410147 7.667364 5.971333 29 C 6.572345 6.939447 8.257717 6.687154 5.502444 30 C 7.529358 7.897926 9.386787 7.713423 6.299075 31 C 8.909710 9.220070 10.687387 9.026514 7.716495 32 H 1.094018 2.828860 2.627418 2.153141 2.111453 33 H 2.842764 1.091827 3.461258 4.173576 2.617416 34 H 2.742323 1.089220 2.867171 4.223690 3.050090 35 H 2.163913 4.176501 3.550965 1.090368 2.747172 36 H 2.171226 4.247180 2.714180 1.092635 3.446215 37 H 2.164486 4.705741 4.023697 1.092572 2.727002 38 H 3.221838 2.417877 2.722723 3.769857 3.749314 39 H 3.734443 3.886451 2.127910 3.601474 4.925733 40 H 5.168280 5.065817 3.424042 5.673230 6.472393 41 H 5.612479 5.716060 3.422344 5.377197 7.015085 42 H 4.980547 2.865937 3.743312 6.268906 5.552642 43 H 4.951117 5.401032 7.171640 5.816150 3.496374 44 H 6.468728 4.455441 4.879433 7.253239 7.020773 45 H 6.341746 6.891258 8.599829 6.866368 4.849571 46 H 4.559767 5.025231 6.126411 4.693515 3.710008 47 H 8.288352 8.705827 10.403395 8.627828 6.867911 48 H 7.036801 7.339297 8.492018 7.036264 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621695 6.789946 0.000000 19 C 1.383618 2.782380 7.983400 0.000000 20 C 2.754798 1.390326 8.128122 2.423525 0.000000 21 C 3.487676 4.161128 6.813708 4.212280 4.793797 22 C 6.644315 7.271888 1.367388 7.998527 8.540140 23 C 2.365483 2.384967 8.628554 1.386205 1.385151 24 C 7.888436 7.760684 1.475648 9.242664 9.133609 25 C 4.662753 4.193661 7.295985 5.277378 4.855290 26 C 9.112961 9.125331 2.510954 10.478910 10.492751 27 C 8.055426 7.514513 2.481610 9.363050 8.893303 28 C 10.298867 10.110883 3.780990 11.657813 11.491553 29 C 9.372059 8.678058 3.761301 10.661678 10.045541 30 C 10.417485 9.913677 4.270408 11.743434 11.291782 31 C 11.764035 11.132014 5.706262 13.075057 12.499817 32 H 2.754740 3.832063 4.311446 3.978487 4.800771 33 H 4.136266 4.474364 3.591184 5.461126 5.727015 34 H 2.925684 4.169641 4.659815 4.208689 5.169056 35 H 4.587822 3.832121 4.098105 5.611681 4.994807 36 H 3.412821 2.987120 5.353023 4.197482 3.843639 37 H 4.583966 4.616381 4.323894 5.549617 5.573298 38 H 4.000696 2.892914 4.896596 5.052340 4.206132 39 H 3.348493 1.083079 6.577576 3.865396 2.147660 40 H 2.151835 3.864704 8.638637 1.082374 3.408568 41 H 3.837792 2.163607 8.896307 3.398124 1.083080 42 H 3.383845 4.640806 7.060597 4.035304 5.154173 43 H 7.560151 8.308708 2.211073 8.903840 9.563800 44 H 5.548175 4.734379 8.026717 6.045188 5.287510 45 H 9.254175 9.528922 2.741255 10.620373 10.868869 46 H 7.274320 6.540515 2.666888 8.539922 7.911088 47 H 11.240576 11.147395 4.656994 12.607123 12.525802 48 H 9.695903 8.747344 4.628862 10.931752 10.082741 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793735 8.833714 0.000000 24 C 7.811209 2.540009 9.774905 0.000000 25 C 2.087925 7.700461 5.339146 7.992499 0.000000 26 C 8.931700 3.037011 11.082751 1.399785 9.188733 27 C 7.878896 3.763281 9.707796 1.399728 7.698468 28 C 9.957247 4.417220 12.178455 2.421144 10.001381 29 C 9.021505 4.947072 10.936441 2.420534 8.646755 30 C 9.999536 5.212818 12.114639 2.794989 9.757210 31 C 11.228868 6.624940 13.385380 4.230869 10.833859 32 H 4.830922 4.224763 4.834287 5.692923 5.969455 33 H 3.244502 3.825834 6.113911 4.578419 3.881780 34 H 2.647956 4.482040 5.158018 5.913745 4.134850 35 H 6.334716 4.872561 5.753854 4.900552 6.506187 36 H 6.022784 5.793866 4.352251 6.403366 6.492627 37 H 6.910369 4.664235 5.962936 5.391191 7.550677 38 H 3.711073 5.643502 5.102304 5.563322 3.195964 39 H 4.619206 7.250466 3.371472 7.377850 4.220332 40 H 4.692948 8.503467 2.160548 9.962317 5.997903 41 H 5.606981 9.411279 2.142773 9.805369 5.342049 42 H 1.080417 6.904661 4.870618 8.178561 3.147410 43 H 7.598910 1.079762 9.802719 2.944437 8.502100 44 H 3.131663 8.541801 5.902478 8.587404 1.080221 45 H 9.148730 2.750417 11.338876 2.161119 9.630528 46 H 7.193540 4.020113 8.789923 2.144556 6.896729 47 H 10.856474 5.083088 13.175911 3.404638 10.961735 48 H 9.290818 5.885385 11.076367 3.404059 8.677860 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455844 1.435881 32 H 6.807960 6.138670 8.075136 7.516936 8.387211 33 H 5.718905 4.781776 6.787762 6.016515 6.917020 34 H 6.978626 6.316788 8.182775 7.624286 8.468877 35 H 6.199218 4.730610 7.145862 5.910331 7.024066 36 H 7.666246 6.397391 8.729692 7.633874 8.718007 37 H 6.498524 5.637194 7.608773 6.883609 7.779299 38 H 6.920274 5.145061 7.755589 6.216099 7.451820 39 H 8.770521 6.954162 9.648411 8.025156 9.319318 40 H 11.140768 10.190224 12.368420 11.516050 12.542573 41 H 11.187059 9.438279 12.113411 10.512166 11.808688 42 H 9.231445 8.412850 10.340185 9.614084 10.515618 43 H 2.935189 4.300485 4.264965 5.302328 5.289535 44 H 9.786372 8.143484 10.491206 8.971931 10.120386 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083693 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793689 0.000000 33 H 8.229834 3.324480 0.000000 34 H 9.832348 2.600310 1.779572 0.000000 35 H 8.272717 3.058828 4.255726 4.717510 0.000000 36 H 10.003889 2.497827 4.736507 4.539444 1.776682 37 H 9.097583 2.479697 4.891970 4.857299 1.774825 38 H 8.616330 4.034446 2.553454 3.474544 3.463104 39 H 10.468851 4.281082 4.507422 4.623628 3.497866 40 H 13.900845 4.514714 6.141007 4.682621 6.493137 41 H 12.953330 5.773593 6.576042 6.170905 5.545584 42 H 11.793823 4.750634 3.640958 2.545052 6.731829 43 H 6.630680 5.161706 4.657629 5.256117 5.930978 44 H 11.101111 6.907152 4.770759 5.186335 7.115302 45 H 4.585070 6.837373 5.980148 7.034241 6.637955 46 H 4.601957 5.569604 4.236674 5.782573 3.917314 47 H 2.672987 8.953391 7.704779 9.042272 8.149777 48 H 2.675109 8.045869 6.467140 8.129108 6.150836 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967229 4.805645 0.000000 39 H 3.106214 4.656197 2.418275 0.000000 40 H 5.015873 6.213953 6.027259 4.947687 0.000000 41 H 4.496408 6.265191 4.757433 2.498574 4.295687 42 H 6.249212 7.040907 4.525806 5.268874 4.283365 43 H 6.834168 5.632803 6.630855 8.308561 9.340957 44 H 7.179355 8.307604 3.721488 4.599620 6.795844 45 H 7.954347 6.669018 7.476445 9.284420 11.194593 46 H 5.593493 5.068688 4.187180 5.924878 9.419225 47 H 9.702675 8.500479 8.802339 10.710314 13.280707 48 H 7.897214 7.324879 6.270243 7.989292 11.843351 41 42 43 44 45 41 H 0.000000 42 H 6.057155 0.000000 43 H 10.454123 7.573253 0.000000 44 H 5.576984 4.162660 9.346166 0.000000 45 H 11.632318 9.326083 2.300780 10.309545 0.000000 46 H 8.412646 7.795669 4.762612 7.313146 4.292191 47 H 13.167652 11.193245 4.724825 11.460982 2.458078 48 H 10.446750 9.977263 6.318517 8.879898 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629474 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0760049273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0338214860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 3.66D-15 for 601. 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 3.44D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2870 1257. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000119 -0.000001447 -0.000000858 2 9 0.000000084 -0.000000985 -0.000000175 3 9 -0.000000043 0.000000756 -0.000000399 4 8 0.000000045 0.000000701 0.000000358 5 7 0.000000439 0.000000326 0.000001522 6 7 -0.000000175 -0.000000359 -0.000000375 7 7 0.000000035 0.000000418 0.000001501 8 7 0.000000368 -0.000000355 0.000002343 9 7 -0.000000188 0.000000926 0.000000600 10 6 -0.000000062 0.000000004 -0.000000202 11 6 0.000000054 -0.000000010 -0.000000960 12 6 -0.000000326 -0.000000953 0.000000306 13 6 0.000000038 0.000000259 -0.000000006 14 6 -0.000000045 0.000000569 -0.000001247 15 6 0.000000025 -0.000000557 -0.000000800 16 6 0.000000089 -0.000000344 -0.000000609 17 6 -0.000000077 0.000000959 -0.000000107 18 6 0.000000258 -0.000000487 -0.000000345 19 6 -0.000000253 -0.000000116 -0.000000522 20 6 -0.000000004 0.000001046 -0.000000118 21 6 -0.000000767 -0.000000898 0.000001188 22 6 -0.000000066 -0.000001274 -0.000000930 23 6 0.000000099 0.000000575 -0.000000259 24 6 0.000000050 -0.000000442 -0.000000312 25 6 0.000000030 -0.000000203 0.000001855 26 6 -0.000000120 -0.000000588 -0.000000542 27 6 0.000000096 0.000000374 0.000000057 28 6 -0.000000054 -0.000000379 -0.000000407 29 6 0.000000011 0.000000775 0.000000209 30 6 -0.000000137 0.000000307 0.000000283 31 6 0.000000267 0.000000666 0.000000195 32 1 -0.000000015 -0.000000655 -0.000000938 33 1 0.000000079 -0.000000599 0.000000401 34 1 0.000000184 -0.000000960 0.000000480 35 1 -0.000000095 0.000000916 -0.000001146 36 1 -0.000000056 0.000000614 -0.000001398 37 1 0.000000096 0.000000289 -0.000001914 38 1 -0.000000070 0.000000722 0.000000712 39 1 -0.000000081 0.000001401 0.000000076 40 1 0.000000053 -0.000000544 -0.000000523 41 1 -0.000000007 0.000001681 0.000000003 42 1 0.000000138 -0.000001223 0.000001379 43 1 0.000000028 -0.000001779 -0.000000639 44 1 -0.000000043 0.000000637 0.000002533 45 1 0.000000067 -0.000001211 -0.000000548 46 1 -0.000000044 0.000000811 0.000000048 47 1 0.000000005 -0.000000694 -0.000000239 48 1 -0.000000029 0.000001327 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002533 RMS 0.000000718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000093 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 26 33 DE= 2.77D-11 DEPred=-1.38D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00051 0.00171 0.00293 0.00382 0.00569 Eigenvalues --- 0.00779 0.01061 0.01187 0.01492 0.01619 Eigenvalues --- 0.01742 0.01796 0.01959 0.02007 0.02104 Eigenvalues --- 0.02109 0.02151 0.02160 0.02191 0.02201 Eigenvalues --- 0.02210 0.02217 0.02230 0.02240 0.02252 Eigenvalues --- 0.02277 0.02280 0.02287 0.02341 0.02484 Eigenvalues --- 0.02521 0.02783 0.02957 0.03844 0.04444 Eigenvalues --- 0.04706 0.04957 0.05100 0.05581 0.05636 Eigenvalues --- 0.05690 0.05890 0.06359 0.06722 0.07521 Eigenvalues --- 0.07852 0.08084 0.08316 0.09317 0.11482 Eigenvalues --- 0.13680 0.14798 0.15454 0.15908 0.15980 Eigenvalues --- 0.15997 0.16000 0.16004 0.16007 0.16009 Eigenvalues --- 0.16035 0.16099 0.16113 0.16292 0.17068 Eigenvalues --- 0.17444 0.19078 0.20870 0.21740 0.22267 Eigenvalues --- 0.22697 0.22917 0.23127 0.23752 0.24046 Eigenvalues --- 0.24225 0.24670 0.24791 0.24910 0.24995 Eigenvalues --- 0.25324 0.25709 0.25890 0.26549 0.26848 Eigenvalues --- 0.27744 0.29328 0.29552 0.30736 0.31490 Eigenvalues --- 0.31909 0.32601 0.33225 0.34178 0.34517 Eigenvalues --- 0.34548 0.34668 0.34821 0.34985 0.35174 Eigenvalues --- 0.35448 0.35488 0.35531 0.35541 0.35630 Eigenvalues --- 0.35648 0.35711 0.36014 0.36108 0.36333 Eigenvalues --- 0.36925 0.40166 0.40781 0.42099 0.42334 Eigenvalues --- 0.43044 0.43161 0.44744 0.45788 0.46269 Eigenvalues --- 0.46770 0.46823 0.47350 0.47618 0.47900 Eigenvalues --- 0.47961 0.49192 0.49623 0.50234 0.51843 Eigenvalues --- 0.52893 0.53493 0.54819 0.56080 0.61138 Eigenvalues --- 0.63404 0.65175 1.28311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.67272741D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.05579394D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00016648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30169 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00001 -0.00001 2.53043 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00001 0.00001 2.53599 R10 2.44831 -0.00000 0.00000 0.00001 0.00001 2.44832 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00001 0.00001 2.56003 R15 2.19121 -0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00001 0.00001 2.92690 R18 2.90249 0.00000 0.00000 -0.00001 -0.00001 2.90247 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00001 -0.00001 2.61465 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04673 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 0.00001 0.00001 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04789 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00001 -0.00001 1.87699 A3 2.09643 -0.00000 0.00000 0.00000 0.00000 2.09643 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00002 -0.00002 2.26941 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00001 -0.00001 1.78985 A9 1.87516 0.00000 0.00000 0.00001 0.00001 1.87517 A10 1.90160 -0.00000 0.00000 -0.00002 -0.00002 1.90158 A11 1.93027 -0.00000 0.00000 -0.00001 -0.00001 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00001 -0.00001 1.90870 A14 1.92275 0.00000 0.00000 0.00001 0.00001 1.92277 A15 1.94292 -0.00000 0.00000 0.00001 0.00001 1.94293 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95811 A17 1.85648 0.00000 0.00000 -0.00001 -0.00001 1.85647 A18 1.92456 0.00000 0.00000 -0.00001 -0.00001 1.92455 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00001 -0.00001 1.93328 A22 1.89782 -0.00000 0.00000 0.00001 0.00001 1.89783 A23 1.87907 -0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89663 -0.00000 0.00000 -0.00003 -0.00003 1.89660 A25 1.94773 0.00000 0.00000 0.00002 0.00002 1.94775 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00001 0.00001 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 0.00000 0.00001 0.00001 2.11484 A38 2.18258 0.00000 0.00000 -0.00001 -0.00001 2.18257 A39 2.08224 0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24924 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 -0.00000 2.12876 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00001 0.00001 2.00486 A67 2.12321 0.00000 0.00000 -0.00001 -0.00001 2.12320 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00001 0.00001 2.07514 A72 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A77 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0.00001 -1.03351 D11 1.04954 -0.00000 0.00000 -0.00003 -0.00003 1.04951 D12 3.11569 -0.00000 0.00000 -0.00002 -0.00002 3.11567 D13 1.96263 0.00000 0.00000 -0.00018 -0.00018 1.96245 D14 -2.23751 -0.00000 0.00000 -0.00021 -0.00021 -2.23772 D15 -0.17136 -0.00000 0.00000 -0.00020 -0.00020 -0.17156 D16 -0.01813 -0.00000 0.00000 -0.00001 -0.00001 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02638 -0.00000 0.00000 0.00016 0.00016 -3.02622 D19 0.11945 0.00000 0.00000 0.00017 0.00017 0.11962 D20 -0.00572 -0.00000 0.00000 -0.00002 -0.00002 -0.00574 D21 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D22 0.00093 0.00000 0.00000 0.00002 0.00002 0.00096 D23 -3.12673 0.00000 0.00000 0.00002 0.00002 -3.12671 D24 -0.00207 0.00000 0.00000 -0.00002 -0.00002 -0.00208 D25 3.13376 -0.00000 0.00000 -0.00001 -0.00001 3.13375 D26 0.01558 0.00000 0.00000 -0.00000 -0.00000 0.01558 D27 -3.13046 -0.00000 0.00000 -0.00001 -0.00001 -3.13048 D28 -0.00833 -0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00008 0.00008 1.21029 D48 -3.05757 0.00000 0.00000 0.00006 0.00006 -3.05751 D49 0.08103 0.00000 0.00000 0.00007 0.00007 0.08110 D50 1.16396 0.00000 0.00000 0.00005 0.00005 1.16400 D51 -1.98064 0.00000 0.00000 0.00007 0.00007 -1.98057 D52 -0.95432 -0.00000 0.00000 0.00004 0.00004 -0.95428 D53 2.18427 -0.00000 0.00000 0.00006 0.00006 2.18433 D54 1.11755 -0.00000 0.00000 -0.00002 -0.00002 1.11753 D55 -0.98366 -0.00000 0.00000 -0.00002 -0.00002 -0.98368 D56 -3.07384 -0.00000 0.00000 -0.00002 -0.00002 -3.07386 D57 -1.06750 -0.00000 0.00000 -0.00002 -0.00002 -1.06753 D58 3.11448 -0.00000 0.00000 -0.00003 -0.00003 3.11445 D59 1.02430 -0.00000 0.00000 -0.00003 -0.00003 1.02427 D60 -3.12307 0.00000 0.00000 -0.00002 -0.00002 -3.12309 D61 1.05891 0.00000 0.00000 -0.00002 -0.00002 1.05888 D62 -1.03127 -0.00000 0.00000 -0.00002 -0.00002 -1.03130 D63 1.92795 0.00000 0.00000 0.00004 0.00004 1.92799 D64 -1.21769 0.00000 0.00000 0.00002 0.00002 -1.21767 D65 -2.17885 0.00000 0.00000 0.00005 0.00005 -2.17880 D66 0.95870 0.00000 0.00000 0.00003 0.00003 0.95873 D67 -0.10691 0.00000 0.00000 0.00005 0.00005 -0.10686 D68 3.03063 0.00000 0.00000 0.00003 0.00003 3.03066 D69 -0.00107 0.00000 0.00000 0.00003 0.00003 -0.00105 D70 3.13389 -0.00000 0.00000 0.00002 0.00002 3.13391 D71 -3.13979 0.00000 0.00000 0.00001 0.00001 -3.13977 D72 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 -0.00000 0.00000 -0.00002 -0.00002 -3.13608 D74 0.01367 -0.00000 0.00000 -0.00002 -0.00002 0.01365 D75 0.00273 -0.00000 0.00000 -0.00001 -0.00001 0.00272 D76 -3.13073 -0.00000 0.00000 -0.00001 -0.00001 -3.13074 D77 3.13822 -0.00000 0.00000 -0.00001 -0.00001 3.13821 D78 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 0.00001 0.00001 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 0.00000 0.00000 0.00001 0.00001 3.13416 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0.00000 0.00002 0.00002 0.02639 D103 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D104 -3.11710 -0.00000 0.00000 0.00001 0.00001 -3.11708 D105 3.13142 -0.00000 0.00000 -0.00001 -0.00001 3.13141 D106 -0.00902 -0.00000 0.00000 0.00000 0.00000 -0.00901 D107 -0.00834 -0.00000 0.00000 -0.00001 -0.00001 -0.00835 D108 3.13441 0.00000 0.00000 0.00001 0.00001 3.13441 D109 -0.00489 0.00000 0.00000 0.00001 0.00001 -0.00489 D110 -3.13965 0.00000 0.00000 0.00001 0.00001 -3.13964 D111 3.12247 0.00000 0.00000 -0.00001 -0.00001 3.12247 D112 -0.01228 0.00000 0.00000 -0.00001 -0.00001 -0.01229 D113 0.00148 0.00000 0.00000 0.00001 0.00001 0.00149 D114 -3.13864 0.00000 0.00000 0.00001 0.00001 -3.13863 D115 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00001 -0.00001 -0.00212 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D122 -3.14102 0.00000 0.00000 -0.00001 -0.00001 -3.14103 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000908 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-1.714967D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749489 -1.719658 2.594804 2 9 0 -3.548510 -0.954645 1.778557 3 9 0 -6.994477 -0.945098 -1.383037 4 8 0 -0.814669 0.222638 -1.278003 5 7 0 -2.097979 2.014425 0.698594 6 7 0 1.549827 -1.063075 0.252837 7 7 0 -1.832787 2.723096 -0.422925 8 7 0 -3.638388 3.568260 0.633306 9 7 0 8.612193 1.019610 -1.665185 10 6 0 -1.509641 -0.228733 -0.144004 11 6 0 -0.881532 -1.591998 0.276967 12 6 0 -1.347308 0.811057 0.992403 13 6 0 -2.997341 -0.431788 -0.467384 14 6 0 -0.813219 -2.562877 -0.906177 15 6 0 0.483085 -1.423691 0.893606 16 6 0 -3.942567 -0.781098 0.494768 17 6 0 -3.470248 -0.266448 -1.769019 18 6 0 2.649764 -0.992344 1.080806 19 6 0 -5.287144 -0.959010 0.221178 20 6 0 -4.810752 -0.435738 -2.096733 21 6 0 -3.181773 2.524875 1.303376 22 6 0 2.404341 -1.311068 2.387683 23 6 0 -5.698432 -0.778909 -1.090302 24 6 0 3.943184 -0.575771 0.505419 25 6 0 -2.783086 3.642397 -0.414646 26 6 0 5.141636 -0.714205 1.215308 27 6 0 3.975159 -0.026045 -0.781445 28 6 0 6.343879 -0.303744 0.662228 29 6 0 5.172798 0.385817 -1.344552 30 6 0 6.363314 0.250336 -0.622614 31 6 0 7.607190 0.675757 -1.200149 32 1 0 -1.539507 -2.010796 1.044138 33 1 0 -0.290300 1.069880 1.080887 34 1 0 -1.704932 0.422807 1.945171 35 1 0 -0.146049 -2.170482 -1.674170 36 1 0 -1.805635 -2.709185 -1.339253 37 1 0 -0.434467 -3.531911 -0.572658 38 1 0 -0.993094 1.173808 -1.371741 39 1 0 -2.753496 -0.004852 -2.537718 40 1 0 -5.985372 -1.226285 1.003850 41 1 0 -5.166744 -0.305055 -3.111255 42 1 0 -3.589854 2.111525 2.214371 43 1 0 3.087552 -1.316021 3.223795 44 1 0 -2.853793 4.391550 -1.189661 45 1 0 5.144445 -1.158309 2.204843 46 1 0 3.046669 0.073699 -1.331309 47 1 0 7.268881 -0.415328 1.216438 48 1 0 5.191288 0.813450 -2.340619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441205 0.000000 3 F 8.740261 4.676585 0.000000 4 O 4.606272 4.266432 6.290045 0.000000 5 N 5.064292 3.476455 6.088322 2.960460 0.000000 6 N 2.560557 5.322839 8.700295 3.096347 4.793348 7 N 5.959270 4.616926 6.404725 2.831963 1.352903 8 N 7.145839 4.666514 5.974895 4.776995 2.188956 9 N 9.352712 12.792175 15.732382 9.468411 11.012942 10 C 3.850662 2.894854 5.668492 1.404520 2.467361 11 C 2.837057 3.126302 6.367275 2.390671 3.829334 12 C 3.656332 2.929340 6.373171 2.405137 1.448421 13 C 5.007428 2.370953 4.132675 2.418560 2.855226 14 C 3.925550 4.156444 6.407227 2.810223 5.017728 15 C 1.747181 4.154142 7.831097 3.018352 4.303551 16 C 5.225555 1.354072 3.587089 3.732821 3.355443 17 C 6.241870 3.614558 3.609673 2.744522 3.629686 18 C 2.536183 6.237538 9.954102 4.363766 5.632744 19 C 6.530974 2.334158 2.342794 4.862805 4.386344 20 C 7.387506 4.108575 2.353182 4.131883 4.601771 21 C 5.927787 3.530914 5.813281 4.191300 1.341987 22 C 1.717085 5.994540 10.133609 5.113857 5.846606 23 C 7.486033 3.589345 1.339046 4.988935 4.895521 24 C 3.984181 7.608542 11.105633 5.143463 6.575871 25 C 7.091368 5.150612 6.302278 4.039159 2.087814 26 C 4.712208 8.711699 12.413297 6.524710 7.753995 27 C 4.967125 8.001344 11.024495 4.821915 6.575488 28 C 6.085792 9.976434 13.509486 7.435482 8.754439 29 C 6.286272 9.360121 12.239910 5.990060 7.725996 30 C 6.763704 10.269463 13.432717 7.207894 8.743630 31 C 8.195593 11.661069 14.692491 8.434398 9.979356 32 H 2.780076 2.385565 6.064948 3.302417 4.078443 33 H 3.339855 3.898895 7.421391 2.560692 2.075094 34 H 3.322102 2.307361 6.397454 3.349849 2.059535 35 H 4.385130 4.997632 6.963282 2.516152 5.191674 36 H 4.794228 3.979543 5.480694 3.095376 5.152745 37 H 3.836512 4.676300 7.098031 3.839102 5.928339 38 H 5.209820 4.580922 6.364471 0.972290 2.492729 39 H 6.446258 4.490476 4.494804 2.323292 3.870517 40 H 6.937788 2.571430 2.606643 5.834587 5.070228 41 H 8.340385 5.191426 2.595573 4.751824 5.414080 42 H 5.801085 3.097263 5.820287 4.844195 2.129013 43 H 2.454606 6.801222 11.090888 6.153128 6.660198 44 H 8.040689 6.154246 6.757401 4.641731 3.128496 45 H 4.447789 8.705784 12.659849 7.039054 8.049083 46 H 4.889533 7.363773 10.092831 3.864577 5.861256 47 H 6.789966 10.845404 14.507974 8.483691 9.690713 48 H 7.106661 9.822314 12.349183 6.127784 7.988277 6 7 8 9 10 6 N 0.000000 7 N 5.121896 0.000000 8 N 6.965026 2.256130 0.000000 9 N 7.608772 10.655641 12.722241 0.000000 10 C 3.195927 2.982535 4.421870 10.311347 0.000000 11 C 2.488342 4.473788 5.861357 10.036099 1.558920 12 C 3.528840 2.427908 3.602800 10.310088 1.548850 13 C 4.646932 3.363251 4.197957 11.761061 1.535922 14 C 3.029307 5.405050 6.924048 10.111810 2.552282 15 C 1.295595 4.928727 6.478724 8.865638 2.544703 16 C 5.504946 4.191982 4.362182 12.865844 2.575319 17 C 5.470252 3.664781 4.528181 12.151136 2.546777 18 C 1.378549 6.013232 7.780760 6.865784 4.402716 19 C 6.837836 5.089730 4.835744 14.165623 3.864737 20 C 6.809625 4.652757 4.985935 13.508506 3.841007 21 C 6.030344 2.199811 1.321418 12.254624 3.531755 22 C 2.312848 6.490550 7.962427 7.771437 4.785409 23 C 7.377129 5.258578 5.110037 14.434651 4.329451 24 C 2.455488 6.716114 8.641156 5.390400 5.502316 25 C 6.431261 1.322214 1.354711 11.759899 4.084183 26 C 3.734857 7.946157 9.786064 4.831990 6.806093 27 C 2.833268 6.435725 8.537368 4.834922 5.525437 28 C 4.871050 8.786193 10.706957 3.509041 7.895152 29 C 4.216262 7.442479 9.574804 3.511970 6.817183 30 C 5.065681 8.563322 10.612257 2.595418 7.902025 31 C 6.467330 9.690657 11.755473 1.159537 9.222264 32 H 3.326908 4.964677 5.974944 10.935301 2.142037 33 H 2.936193 2.715481 4.201420 9.316535 2.161838 34 H 3.957940 3.303870 3.918306 10.946868 2.197110 35 H 2.795657 5.325205 7.103100 9.321136 2.823328 36 H 4.062456 5.509090 6.830541 11.069837 2.769273 37 H 3.273227 6.411149 7.882379 10.185874 3.500104 38 H 3.756241 2.001407 4.092822 9.611006 1.934239 39 H 5.236947 3.572360 4.858555 11.445075 2.706873 40 H 7.574290 5.905697 5.351009 15.008554 4.727033 41 H 7.550101 5.245197 5.600016 13.917793 4.710075 42 H 6.351536 3.227481 2.150395 12.850416 3.919952 43 H 3.354873 7.336400 8.706613 7.738150 5.801590 44 H 7.157206 2.100971 2.148628 11.960976 4.924140 45 H 4.091538 8.405489 10.096948 5.634335 7.117448 46 H 2.458111 5.626150 7.794977 5.655199 4.718169 47 H 5.835725 9.766144 11.626587 3.488164 8.885272 48 H 4.848464 7.527412 9.715781 3.493036 7.128374 11 12 13 14 15 11 C 0.000000 12 C 2.550190 0.000000 13 C 2.525231 2.529476 0.000000 14 C 1.532026 3.908106 3.082932 0.000000 15 C 1.506901 2.890362 3.866462 2.493465 0.000000 16 C 3.174103 3.085120 1.393272 3.863962 4.489809 17 C 3.555923 3.646003 1.394715 3.616336 4.904856 18 C 3.670939 4.385961 5.882254 4.290329 2.217116 19 C 4.451202 4.387509 2.448526 4.884602 5.827832 20 C 4.733937 4.805487 2.437879 4.682139 6.159780 21 C 4.826310 2.529652 3.451299 6.031368 5.402801 22 C 3.915483 4.530462 6.172739 4.771711 2.436427 23 C 5.072777 5.079167 2.793638 5.204014 6.524016 24 C 4.935868 5.490878 7.009847 5.344582 3.583566 25 C 5.611874 3.472424 4.080155 6.528967 6.168033 26 C 6.158698 6.669520 8.315898 6.586242 4.723236 27 C 5.211516 5.672383 6.991353 5.420299 4.117499 28 C 7.349463 7.778570 9.410144 7.667309 5.971326 29 C 6.572366 6.939306 8.257668 6.687254 5.502461 30 C 7.529358 7.897871 9.386759 7.713443 6.299078 31 C 8.909713 9.220011 10.687360 9.026541 7.716499 32 H 1.094018 2.828864 2.627403 2.153142 2.111452 33 H 2.842787 1.091826 3.461245 4.173583 2.617459 34 H 2.742322 1.089220 2.867242 4.223701 3.050042 35 H 2.163912 4.176506 3.550951 1.090368 2.747177 36 H 2.171230 4.247209 2.714195 1.092635 3.446214 37 H 2.164484 4.705748 4.023701 1.092572 2.726981 38 H 3.221858 2.417899 2.722647 3.769871 3.749387 39 H 3.734399 3.886493 2.127913 3.601402 4.925702 40 H 5.168296 5.065820 3.424045 5.673258 6.472407 41 H 5.612425 5.716101 3.422342 5.377110 7.015043 42 H 4.980424 2.865909 3.743170 6.268777 5.552566 43 H 4.951120 5.401069 7.171652 5.816127 3.496373 44 H 6.468668 4.455427 4.879229 7.253163 7.020810 45 H 6.341703 6.891391 8.599844 6.866223 4.849542 46 H 4.559810 5.024974 6.126332 4.693720 3.710039 47 H 8.288328 8.705913 10.403405 8.627734 6.867899 48 H 7.036838 7.339092 8.491954 7.036428 6.134509 16 17 18 19 20 16 C 0.000000 17 C 2.369110 0.000000 18 C 6.621698 6.789916 0.000000 19 C 1.383616 2.782380 7.983394 0.000000 20 C 2.754796 1.390327 8.128091 2.423525 0.000000 21 C 3.487422 4.161047 6.813750 4.212030 4.793698 22 C 6.644338 7.271876 1.367387 7.998539 8.540126 23 C 2.365484 2.384969 8.628537 1.386209 1.385152 24 C 7.888430 7.760651 1.475648 9.242652 9.133575 25 C 4.662482 4.193517 7.296098 5.277075 4.855104 26 C 9.112979 9.125307 2.510951 10.478916 10.492721 27 C 8.055384 7.514465 2.481609 9.363009 8.893260 28 C 10.298878 10.110858 3.780987 11.657813 11.491523 29 C 9.372015 8.678010 3.761301 10.661635 10.045497 30 C 10.417465 9.913639 4.270403 11.743410 11.291744 31 C 11.764015 11.131980 5.706258 13.075033 12.499783 32 H 2.754752 3.832018 4.311448 3.978480 4.800722 33 H 4.136267 4.474349 3.591204 5.461130 5.727010 34 H 2.925759 4.169726 4.659737 4.208778 5.169159 35 H 4.587835 3.832054 4.098106 5.611673 4.994733 36 H 3.412862 2.987072 5.353018 4.197495 3.843575 37 H 4.584009 4.616329 4.323867 5.549637 5.573237 38 H 4.000613 2.892829 4.896695 5.052244 4.206039 39 H 3.348495 1.083080 6.577543 3.865397 2.147657 40 H 2.151838 3.864704 8.638647 1.082374 3.408564 41 H 3.837790 2.163606 8.896266 3.398126 1.083080 42 H 3.383594 4.640739 7.060581 4.035071 5.154101 43 H 7.560178 8.308702 2.211070 8.903859 9.563792 44 H 5.547884 4.734197 8.026860 6.044845 5.287266 45 H 9.254212 9.528900 2.741248 10.620391 10.868837 46 H 7.274246 6.540450 2.666885 8.539856 7.911035 47 H 11.240603 11.147376 4.656993 12.607136 12.525775 48 H 9.695840 8.747292 4.628865 10.931695 10.082696 21 22 23 24 25 21 C 0.000000 22 C 6.862568 0.000000 23 C 4.793564 8.833714 0.000000 24 C 7.811258 2.540004 9.774884 0.000000 25 C 2.087920 7.700601 5.338886 7.992631 0.000000 26 C 8.931882 3.037020 11.082739 1.399784 9.189012 27 C 7.878791 3.763261 9.707758 1.399728 7.698434 28 C 9.957419 4.417223 12.178441 2.421142 10.001659 29 C 9.021416 4.947055 10.936402 2.420536 8.646741 30 C 9.999582 5.212805 12.114611 2.794985 9.757354 31 C 11.228917 6.624926 13.385354 4.230865 10.834010 32 H 4.830792 4.224768 4.834257 5.692927 5.969349 33 H 3.244553 3.825927 6.113916 4.578397 3.881809 34 H 2.647952 4.481993 5.158126 5.913650 4.134841 35 H 6.334649 4.872548 5.753811 4.900565 6.506145 36 H 6.022676 5.793848 4.352220 6.403373 6.492526 37 H 6.910271 4.664182 5.962911 5.391182 7.550608 38 H 3.711058 5.643620 5.102207 5.563416 3.195940 39 H 4.619193 7.250452 3.371472 7.377815 4.220277 40 H 4.692663 8.503497 2.160544 9.962320 5.997569 41 H 5.606923 9.411254 2.142774 9.805325 5.341901 42 H 1.080416 6.904675 4.870480 8.178553 3.147408 43 H 7.599008 1.079762 9.802726 2.944427 8.502267 44 H 3.131658 8.541968 5.902159 8.587577 1.080221 45 H 9.149010 2.750444 11.338868 2.161116 9.630901 46 H 7.193283 4.020083 8.789870 2.144555 6.896515 47 H 10.856726 5.083101 13.175904 3.404636 10.962098 48 H 9.290631 5.885363 11.076322 3.404061 8.677727 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385556 2.787857 0.000000 29 C 2.786378 1.386022 2.423653 0.000000 30 C 2.408484 2.409335 1.399358 1.398884 0.000000 31 C 3.720939 3.722833 2.454348 2.455846 1.435882 32 H 6.807945 6.138692 8.075126 7.516957 8.387214 33 H 5.718999 4.781577 6.787817 6.016323 6.916946 34 H 6.978609 6.316592 8.182737 7.624094 8.468757 35 H 6.199148 4.730742 7.145812 5.910452 7.024097 36 H 7.666179 6.397497 8.729642 7.633976 8.718031 37 H 6.498401 5.637331 7.608679 6.883737 7.779314 38 H 6.920429 5.145060 7.755732 6.216100 7.451895 39 H 8.770490 6.954118 9.648380 8.025112 9.319280 40 H 11.140792 10.190193 12.368437 11.516016 12.542561 41 H 11.187013 9.438234 12.113366 10.512121 11.808643 42 H 9.231564 8.412701 10.340296 9.613952 10.515610 43 H 2.935211 4.300446 4.264974 5.302292 5.289514 44 H 9.786700 8.143487 10.491543 8.971960 10.120586 45 H 1.084627 3.401054 2.132741 3.870831 3.385917 46 H 3.390418 1.083694 3.871466 2.148958 3.396113 47 H 2.148138 3.871909 1.084079 3.405006 2.155289 48 H 3.870506 2.148196 3.404950 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229751 3.324520 0.000000 34 H 9.832224 2.600317 1.779571 0.000000 35 H 8.272755 3.058827 4.255712 4.717509 0.000000 36 H 10.003922 2.497824 4.736523 4.539488 1.776681 37 H 9.097608 2.479705 4.891981 4.857297 1.774825 38 H 8.616402 4.034445 2.553450 3.474568 3.463123 39 H 10.468817 4.281037 4.507403 4.623707 3.497778 40 H 13.900831 4.514731 6.141022 4.682708 6.493149 41 H 12.953290 5.773534 6.576033 6.171010 5.545486 42 H 11.793818 4.750463 3.640998 2.545028 6.731725 43 H 6.630655 5.161714 4.657732 5.256073 5.930964 44 H 11.101324 6.907043 4.770784 5.186326 7.115258 45 H 4.585071 6.837338 5.980348 7.034296 6.637813 46 H 4.601959 5.569639 4.236322 5.782292 3.917569 47 H 2.672978 8.953373 7.704896 9.042280 8.149684 48 H 2.675110 8.045903 6.466859 8.128865 6.151030 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967230 4.805663 0.000000 39 H 3.106151 4.656125 2.418214 0.000000 40 H 5.015907 6.214003 6.027165 4.947688 0.000000 41 H 4.496319 6.265104 4.757342 2.498566 4.295684 42 H 6.249074 7.040765 4.525779 5.268861 4.283088 43 H 6.834149 5.632748 6.630979 8.308552 9.340993 44 H 7.179238 8.307531 3.721454 4.599529 6.795465 45 H 7.954209 6.668790 7.476638 9.284386 11.194634 46 H 5.593689 5.068953 4.187071 5.924822 9.419166 47 H 9.702586 8.500325 8.802514 10.710286 13.280740 48 H 7.897381 7.325092 6.270181 7.989247 11.843299 41 42 43 44 45 41 H 0.000000 42 H 6.057123 0.000000 43 H 10.454105 7.573292 0.000000 44 H 5.576770 4.162659 9.346365 0.000000 45 H 11.632264 9.326301 2.300858 10.309967 0.000000 46 H 8.412599 7.795384 4.762559 7.312959 4.292188 47 H 13.167606 11.193434 4.724854 11.461410 2.458087 48 H 10.446711 9.977043 6.318470 8.879800 4.954923 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483008 4.298714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832877 0.0629475 0.0598729 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0840998981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0419157169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000002 0.000012 0.000004 Rot= 1.000000 0.000003 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1295 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2869 1257. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 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 -0.000001694 -0.000001654 -0.000000722 2 9 -0.000000557 -0.000001603 -0.000000325 3 9 -0.000003041 0.000000326 -0.000001094 4 8 0.000001074 -0.000000778 -0.000000806 5 7 -0.000002727 -0.000001042 0.000002919 6 7 -0.000001141 0.000002250 0.000001716 7 7 -0.000001207 0.000001221 0.000001375 8 7 0.000005123 0.000000735 0.000001868 9 7 -0.000001122 0.000000251 0.000000677 10 6 0.000000666 0.000000187 0.000001578 11 6 0.000000404 0.000001532 0.000000351 12 6 0.000002657 -0.000001583 -0.000000304 13 6 -0.000002585 -0.000000839 -0.000000149 14 6 -0.000000508 0.000000672 -0.000001679 15 6 0.000002836 -0.000000215 -0.000003607 16 6 0.000002181 0.000000102 0.000000368 17 6 -0.000001083 0.000001087 -0.000001863 18 6 0.000000229 -0.000003138 -0.000002101 19 6 -0.000003498 -0.000000076 -0.000003069 20 6 -0.000000792 0.000001326 -0.000000205 21 6 0.000001250 -0.000004070 0.000001565 22 6 0.000000674 -0.000000528 0.000000254 23 6 0.000005243 0.000001089 0.000001865 24 6 -0.000000823 -0.000000079 -0.000000739 25 6 -0.000002275 0.000001761 -0.000000054 26 6 0.000000797 -0.000001023 -0.000000715 27 6 -0.000000932 0.000001425 -0.000000418 28 6 -0.000001050 0.000000200 -0.000000569 29 6 0.000000272 -0.000000222 0.000001893 30 6 0.000000843 0.000000006 -0.000000234 31 6 0.000000842 0.000001650 0.000000367 32 1 -0.000000553 -0.000001039 -0.000000650 33 1 0.000000317 0.000000267 0.000001401 34 1 -0.000000444 -0.000001910 0.000000114 35 1 0.000000181 0.000000961 -0.000001332 36 1 -0.000000043 0.000000898 -0.000001151 37 1 0.000000036 0.000000367 -0.000002022 38 1 0.000001469 0.000001575 0.000001310 39 1 -0.000000273 0.000000753 0.000000874 40 1 0.000000715 -0.000000718 0.000000300 41 1 -0.000000072 0.000001606 0.000000214 42 1 -0.000001542 -0.000000777 0.000001181 43 1 0.000000237 -0.000001408 -0.000000587 44 1 -0.000000365 0.000000925 0.000002635 45 1 0.000000107 -0.000001242 -0.000000464 46 1 0.000000248 0.000000209 -0.000000175 47 1 0.000000291 -0.000000756 0.000000194 48 1 -0.000000362 0.000001318 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005243 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003859 RMS 0.000000803 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= 1.05D-09 DEPred=-1.71D-10 R=-6.15D+00 Trust test=-6.15D+00 RLast= 7.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00060 0.00239 0.00352 0.00421 0.00545 Eigenvalues --- 0.00590 0.01027 0.01176 0.01496 0.01590 Eigenvalues --- 0.01747 0.01781 0.01921 0.02049 0.02105 Eigenvalues --- 0.02133 0.02151 0.02165 0.02191 0.02199 Eigenvalues --- 0.02205 0.02210 0.02218 0.02243 0.02248 Eigenvalues --- 0.02276 0.02280 0.02288 0.02323 0.02484 Eigenvalues --- 0.02512 0.02733 0.02951 0.03842 0.04471 Eigenvalues --- 0.04661 0.05038 0.05112 0.05569 0.05633 Eigenvalues --- 0.05692 0.05798 0.06343 0.06786 0.07042 Eigenvalues --- 0.07936 0.08081 0.08407 0.09302 0.11746 Eigenvalues --- 0.13584 0.14582 0.15340 0.15900 0.15963 Eigenvalues --- 0.15993 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16032 0.16086 0.16102 0.16308 0.17001 Eigenvalues --- 0.17430 0.19015 0.20367 0.21677 0.22077 Eigenvalues --- 0.22680 0.22732 0.23170 0.23781 0.24044 Eigenvalues --- 0.24284 0.24699 0.24817 0.24912 0.25017 Eigenvalues --- 0.25313 0.25563 0.25892 0.26352 0.27012 Eigenvalues --- 0.27731 0.29024 0.29524 0.30569 0.31445 Eigenvalues --- 0.32146 0.32572 0.33267 0.34206 0.34514 Eigenvalues --- 0.34531 0.34666 0.34803 0.34989 0.35201 Eigenvalues --- 0.35402 0.35487 0.35512 0.35547 0.35636 Eigenvalues --- 0.35652 0.35716 0.36008 0.36084 0.36312 Eigenvalues --- 0.37017 0.40003 0.41016 0.42116 0.42175 Eigenvalues --- 0.42885 0.43273 0.44601 0.45754 0.46264 Eigenvalues --- 0.46745 0.46836 0.47300 0.47639 0.47884 Eigenvalues --- 0.47951 0.49219 0.49586 0.50114 0.51865 Eigenvalues --- 0.52912 0.53392 0.54810 0.56076 0.61066 Eigenvalues --- 0.63543 0.65216 1.27998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.75177417D-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: 0.35448 0.64552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010819 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 3.30169 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00001 3.24483 R3 2.55883 0.00000 -0.00000 0.00000 -0.00000 2.55883 R4 2.53043 0.00000 0.00001 0.00000 0.00001 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00001 2.73713 R9 2.53599 -0.00000 -0.00000 -0.00000 -0.00001 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00001 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00001 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92690 -0.00000 -0.00001 -0.00000 -0.00001 2.92689 R18 2.90247 0.00000 0.00001 0.00000 0.00001 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06740 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61465 0.00000 0.00000 0.00000 0.00001 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00001 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04789 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00001 0.00000 0.00001 1.87699 A3 2.09643 0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26941 0.00000 0.00001 0.00001 0.00002 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78985 0.00000 0.00001 0.00000 0.00001 1.78986 A9 1.87517 -0.00000 -0.00001 -0.00001 -0.00001 1.87516 A10 1.90158 0.00000 0.00001 0.00000 0.00001 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00001 1.93027 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00001 1.90870 A14 1.92277 -0.00000 -0.00001 -0.00000 -0.00001 1.92276 A15 1.94293 -0.00000 -0.00001 -0.00001 -0.00001 1.94292 A16 1.95811 -0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85647 0.00000 0.00001 0.00001 0.00001 1.85648 A18 1.92455 0.00000 0.00000 0.00001 0.00001 1.92456 A19 1.90263 -0.00000 -0.00000 -0.00000 -0.00000 1.90262 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93328 0.00000 0.00000 0.00001 0.00001 1.93329 A22 1.89783 -0.00000 -0.00000 -0.00001 -0.00001 1.89781 A23 1.87907 -0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89660 0.00000 0.00002 0.00001 0.00002 1.89662 A25 1.94775 -0.00000 -0.00001 -0.00000 -0.00002 1.94773 A26 1.90866 0.00000 -0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00001 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11484 -0.00000 -0.00001 -0.00001 -0.00001 2.11483 A38 2.18257 0.00000 0.00001 0.00001 0.00001 2.18258 A39 2.08223 0.00000 0.00001 0.00000 0.00001 2.08224 A40 2.04182 -0.00000 -0.00000 -0.00000 -0.00001 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00001 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00001 2.09460 A45 2.00299 0.00000 -0.00000 0.00000 0.00000 2.00299 A46 2.07106 -0.00000 -0.00000 0.00000 -0.00000 2.07106 A47 2.20904 0.00000 0.00000 -0.00000 0.00000 2.20904 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11257 -0.00000 -0.00001 -0.00001 -0.00001 2.11256 A50 2.12329 0.00000 0.00001 0.00001 0.00001 2.12330 A51 2.06780 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92931 -0.00000 -0.00000 -0.00000 -0.00001 1.92930 A55 2.14065 0.00000 0.00001 0.00001 0.00002 2.14067 A56 2.21322 -0.00000 -0.00001 -0.00001 -0.00002 2.21320 A57 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 -0.00000 0.00000 0.00000 2.11217 A59 2.24924 0.00000 0.00000 -0.00000 -0.00000 2.24924 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08538 A62 2.12876 0.00000 0.00000 0.00000 0.00001 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 0.00000 -0.00000 0.00000 -0.00000 2.07777 A66 2.00486 -0.00000 -0.00000 -0.00000 -0.00001 2.00485 A67 2.12320 0.00000 0.00000 0.00000 0.00001 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 0.00000 2.10063 A71 2.07514 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07495 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10112 -0.00000 -0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00001 2.09085 A79 2.10043 -0.00000 -0.00000 -0.00000 -0.00001 2.10042 A80 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A82 2.09283 0.00000 0.00000 0.00000 0.00001 2.09284 A83 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A84 3.14049 0.00000 0.00000 0.00000 0.00001 3.14050 A85 3.14080 0.00000 0.00001 0.00001 0.00001 3.14081 D1 0.00691 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D2 -3.13833 0.00000 0.00001 0.00002 0.00003 -3.13830 D3 -0.00598 -0.00000 -0.00000 -0.00001 -0.00001 -0.00599 D4 3.12239 -0.00000 0.00001 -0.00001 -0.00001 3.12239 D5 -2.82742 0.00000 0.00008 0.00005 0.00012 -2.82729 D6 -0.74209 0.00000 0.00008 0.00004 0.00012 -0.74197 D7 1.37374 0.00000 0.00008 0.00004 0.00012 1.37386 D8 3.03531 0.00000 0.00009 0.00004 0.00013 3.03543 D9 0.01183 0.00000 -0.00001 0.00000 -0.00001 0.01182 D10 -1.03351 -0.00000 -0.00000 -0.00001 -0.00001 -1.03352 D11 1.04951 0.00000 0.00002 -0.00000 0.00001 1.04953 D12 3.11567 0.00000 0.00001 -0.00001 0.00001 3.11567 D13 1.96245 -0.00000 0.00011 0.00003 0.00015 1.96260 D14 -2.23772 0.00000 0.00013 0.00004 0.00017 -2.23754 D15 -0.17156 0.00000 0.00013 0.00004 0.00017 -0.17139 D16 -0.01814 -0.00000 0.00000 -0.00001 -0.00001 -0.01814 D17 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12770 D18 -3.02622 -0.00000 -0.00010 -0.00005 -0.00015 -3.02637 D19 0.11962 -0.00000 -0.00011 -0.00004 -0.00015 0.11947 D20 -0.00574 0.00000 0.00001 0.00001 0.00002 -0.00572 D21 3.13966 0.00000 -0.00000 -0.00002 -0.00002 3.13964 D22 0.00096 -0.00000 -0.00002 -0.00001 -0.00003 0.00093 D23 -3.12671 -0.00000 -0.00001 0.00001 -0.00000 -3.12671 D24 -0.00208 0.00000 0.00001 0.00001 0.00002 -0.00207 D25 3.13375 -0.00000 0.00001 0.00000 0.00001 3.13375 D26 0.01558 0.00000 0.00000 0.00001 0.00001 0.01559 D27 -3.13048 0.00000 0.00001 0.00000 0.00001 -3.13047 D28 -0.00832 -0.00000 -0.00001 -0.00001 -0.00002 -0.00834 D29 3.13915 -0.00000 -0.00000 -0.00001 -0.00001 3.13914 D30 -0.90221 -0.00000 0.00000 -0.00001 -0.00001 -0.90222 D31 1.26399 -0.00000 -0.00000 -0.00000 -0.00001 1.26399 D32 -2.97266 -0.00000 0.00000 -0.00000 -0.00000 -2.97267 D33 -2.97260 0.00000 -0.00001 -0.00001 -0.00001 -2.97261 D34 -0.80639 0.00000 -0.00001 -0.00000 -0.00001 -0.80641 D35 1.24013 0.00000 -0.00000 -0.00000 -0.00001 1.24013 D36 1.19357 0.00000 0.00000 -0.00000 -0.00000 1.19357 D37 -2.92341 0.00000 0.00000 -0.00000 -0.00000 -2.92341 D38 -0.87688 0.00000 0.00001 -0.00000 0.00000 -0.87688 D39 1.23728 0.00000 -0.00004 -0.00001 -0.00005 1.23723 D40 -0.84648 0.00000 -0.00004 -0.00001 -0.00006 -0.84653 D41 -2.95250 0.00000 -0.00004 -0.00002 -0.00006 -2.95256 D42 -2.99173 -0.00000 -0.00004 -0.00002 -0.00006 -2.99180 D43 1.20770 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D61 1.05888 -0.00000 0.00001 -0.00001 0.00000 1.05888 D62 -1.03130 -0.00000 0.00002 -0.00001 0.00000 -1.03129 D63 1.92799 -0.00000 -0.00003 -0.00001 -0.00004 1.92796 D64 -1.21767 0.00000 -0.00001 0.00001 0.00000 -1.21767 D65 -2.17880 -0.00000 -0.00003 -0.00001 -0.00005 -2.17884 D66 0.95873 -0.00000 -0.00002 0.00001 -0.00001 0.95872 D67 -0.10686 -0.00000 -0.00003 -0.00002 -0.00005 -0.10691 D68 3.03066 0.00000 -0.00002 0.00001 -0.00001 3.03065 D69 -0.00105 -0.00000 -0.00002 -0.00001 -0.00003 -0.00107 D70 3.13391 -0.00000 -0.00001 -0.00001 -0.00002 3.13389 D71 -3.13977 -0.00000 -0.00001 -0.00000 -0.00001 -3.13978 D72 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13608 0.00000 0.00001 0.00001 0.00002 -3.13605 D74 0.01365 0.00000 0.00002 0.00001 0.00002 0.01367 D75 0.00272 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13074 0.00000 0.00001 -0.00000 0.00000 -3.13073 D77 3.13821 0.00000 0.00000 -0.00000 0.00000 3.13821 D78 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 0.00000 -0.00000 0.00000 0.00000 0.00311 D80 -3.13666 -0.00000 -0.00000 0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D83 3.13416 -0.00000 -0.00000 0.00000 -0.00000 3.13416 D84 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D85 0.00423 0.00000 0.00001 0.00001 0.00002 0.00425 D86 -3.12281 0.00000 -0.00000 0.00002 0.00002 -3.12279 D87 3.13062 -0.00000 0.00001 -0.00001 -0.00001 3.13061 D88 0.00358 -0.00000 -0.00001 -0.00000 -0.00001 0.00357 D89 -2.93433 -0.00000 -0.00014 0.00007 -0.00007 -2.93440 D90 0.20914 -0.00000 -0.00014 0.00008 -0.00006 0.20908 D91 0.22300 -0.00000 -0.00013 0.00010 -0.00004 0.22296 D92 -2.91671 0.00000 -0.00013 0.00010 -0.00003 -2.91674 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00084 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00204 0.00000 0.00000 0.00000 0.00001 -0.00203 D96 3.14060 0.00000 0.00001 0.00000 0.00001 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D100 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 0.00000 0.00002 0.00002 -3.12963 D102 0.02639 0.00000 -0.00001 0.00002 0.00001 0.02639 D103 0.01006 0.00000 0.00000 0.00001 0.00001 0.01007 D104 -3.11708 -0.00000 -0.00001 0.00001 -0.00000 -3.11708 D105 3.13141 0.00000 0.00001 -0.00001 -0.00001 3.13140 D106 -0.00901 -0.00000 -0.00000 -0.00002 -0.00002 -0.00903 D107 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D108 3.13441 -0.00000 -0.00000 -0.00001 -0.00001 3.13440 D109 -0.00489 -0.00000 -0.00001 -0.00000 -0.00001 -0.00490 D110 -3.13964 -0.00000 -0.00001 -0.00000 -0.00001 -3.13965 D111 3.12247 -0.00000 0.00000 -0.00000 0.00000 3.12247 D112 -0.01229 0.00000 0.00000 -0.00000 0.00000 -0.01229 D113 0.00149 -0.00000 -0.00001 -0.00000 -0.00001 0.00148 D114 -3.13863 -0.00000 -0.00001 0.00000 -0.00000 -3.13863 D115 -3.14128 0.00000 0.00000 0.00000 0.00001 -3.14128 D116 0.00178 0.00000 0.00000 0.00001 0.00001 0.00179 D117 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00380 0.00000 0.00000 0.00000 0.00001 0.00381 D122 -3.14103 0.00000 0.00000 0.00001 0.00001 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00001 -0.00089 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000650 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-1.132448D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719650 2.594790 2 9 0 -3.548514 -0.954837 1.778530 3 9 0 -6.994530 -0.945075 -1.383008 4 8 0 -0.814683 0.222564 -1.278017 5 7 0 -2.097952 2.014385 0.698562 6 7 0 1.549813 -1.063110 0.252817 7 7 0 -1.832670 2.723061 -0.422935 8 7 0 -3.638118 3.568456 0.633356 9 7 0 8.612146 1.019715 -1.665175 10 6 0 -1.509663 -0.228799 -0.144018 11 6 0 -0.881545 -1.592059 0.276950 12 6 0 -1.347342 0.810981 0.992392 13 6 0 -2.997372 -0.431853 -0.467393 14 6 0 -0.813241 -2.562927 -0.906205 15 6 0 0.483074 -1.423736 0.893579 16 6 0 -3.942583 -0.781209 0.494757 17 6 0 -3.470299 -0.266441 -1.769012 18 6 0 2.649742 -0.992349 1.080793 19 6 0 -5.287169 -0.959093 0.221177 20 6 0 -4.810810 -0.435700 -2.096713 21 6 0 -3.181657 2.524972 1.303380 22 6 0 2.404308 -1.311028 2.387681 23 6 0 -5.698473 -0.778915 -1.090283 24 6 0 3.943158 -0.575761 0.505409 25 6 0 -2.782834 3.642502 -0.414613 26 6 0 5.141597 -0.714092 1.215341 27 6 0 3.975144 -0.026119 -0.781491 28 6 0 6.343835 -0.303602 0.662274 29 6 0 5.172782 0.385760 -1.344586 30 6 0 6.363283 0.250393 -0.622604 31 6 0 7.607152 0.675846 -1.200132 32 1 0 -1.539507 -2.010873 1.044125 33 1 0 -0.290332 1.069774 1.080945 34 1 0 -1.705037 0.422728 1.945133 35 1 0 -0.146086 -2.170519 -1.674205 36 1 0 -1.805665 -2.709234 -1.339264 37 1 0 -0.434478 -3.531963 -0.572704 38 1 0 -0.993010 1.173759 -1.371705 39 1 0 -2.753552 -0.004812 -2.537704 40 1 0 -5.985376 -1.226410 1.003853 41 1 0 -5.166821 -0.304961 -3.111221 42 1 0 -3.589803 2.111661 2.214364 43 1 0 3.087509 -1.315934 3.223801 44 1 0 -2.853449 4.391693 -1.189599 45 1 0 5.144399 -1.158129 2.204907 46 1 0 3.046669 0.073535 -1.331395 47 1 0 7.268823 -0.415101 1.216525 48 1 0 5.191278 0.813325 -2.340684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441148 0.000000 3 F 8.740264 4.676585 0.000000 4 O 4.606232 4.266450 6.290065 0.000000 5 N 5.064232 3.476599 6.088334 2.960451 0.000000 6 N 2.560556 5.322825 8.700325 3.096329 4.793313 7 N 5.959173 4.617089 6.404824 2.831952 1.352905 8 N 7.145776 4.666866 5.975215 4.777041 2.188949 9 N 9.352714 12.792170 15.732398 9.468391 11.012848 10 C 3.850629 2.894864 5.668501 1.404522 2.467367 11 C 2.837048 3.126263 6.367309 2.390659 3.829339 12 C 3.656275 2.929383 6.373146 2.405144 1.448424 13 C 5.007408 2.370958 4.132677 2.418575 2.855256 14 C 3.925572 4.156378 6.407271 2.810197 5.017723 15 C 1.747182 4.154119 7.831125 3.018328 4.303533 16 C 5.225521 1.354072 3.587093 3.732834 3.355524 17 C 6.241871 3.614563 3.609674 2.744540 3.629659 18 C 2.536184 6.237518 9.954122 4.363742 5.632686 19 C 6.530955 2.334157 2.342795 4.862822 4.386408 20 C 7.387512 4.108577 2.353183 4.131901 4.601747 21 C 5.927751 3.531207 5.813425 4.191332 1.341984 22 C 1.717088 5.994500 10.133616 5.113819 5.846523 23 C 7.486026 3.589340 1.339052 4.988949 4.895533 24 C 3.984182 7.608527 11.105653 5.143440 6.575802 25 C 7.091281 5.150890 6.302542 4.039191 2.087819 26 C 4.712207 8.711668 12.413313 6.524678 7.753883 27 C 4.967128 8.001354 11.024520 4.821911 6.575463 28 C 6.085791 9.976408 13.509502 7.435453 8.754322 29 C 6.286272 9.360132 12.239938 5.990058 7.725959 30 C 6.763706 10.269458 13.432741 7.207880 8.743549 31 C 8.195595 11.661065 14.692513 8.434384 9.979267 32 H 2.780061 2.385513 6.064996 3.302417 4.078477 33 H 3.339727 3.898901 7.421385 2.560745 2.075089 34 H 3.322107 2.307347 6.397354 3.349850 2.059537 35 H 4.385158 4.997578 6.963310 2.516115 5.191650 36 H 4.794238 3.979457 5.480738 3.095357 5.152742 37 H 3.836562 4.676227 7.098088 3.839074 5.928341 38 H 5.209712 4.580994 6.364576 0.972291 2.492700 39 H 6.446259 4.490477 4.494809 2.323300 3.870450 40 H 6.937750 2.571414 2.606655 5.834598 5.070308 41 H 8.340400 5.191428 2.595570 4.751844 5.414034 42 H 5.801109 3.097591 5.820386 4.844245 2.129023 43 H 2.454612 6.801177 11.090886 6.153085 6.660095 44 H 8.040589 6.154535 6.757740 4.641770 3.128502 45 H 4.447788 8.705738 12.659863 7.039015 8.048949 46 H 4.889542 7.363805 10.092864 3.864595 5.861292 47 H 6.789961 10.845365 14.507987 8.483656 9.690571 48 H 7.106661 9.822337 12.349212 6.127791 7.988269 6 7 8 9 10 6 N 0.000000 7 N 5.121809 0.000000 8 N 6.964972 2.256121 0.000000 9 N 7.608771 10.655455 12.721960 0.000000 10 C 3.195927 2.982551 4.421965 10.311340 0.000000 11 C 2.488347 4.473784 5.861453 10.036104 1.558918 12 C 3.528838 2.427910 3.602809 10.310074 1.548844 13 C 4.646943 3.363330 4.198175 11.761064 1.535929 14 C 3.029324 5.405040 6.924163 10.111838 2.552271 15 C 1.295592 4.928672 6.478728 8.865635 2.544697 16 C 5.504944 4.192112 4.362510 12.865840 2.575323 17 C 5.470283 3.664816 4.528351 12.151150 2.546785 18 C 1.378548 6.013110 7.780638 6.865785 4.402707 19 C 6.837847 5.089863 4.836110 14.165626 3.864744 20 C 6.809660 4.652808 4.986155 13.508524 3.841015 21 C 6.030325 2.199811 1.321419 12.254465 3.531824 22 C 2.312848 6.490409 7.962281 7.771438 4.785383 23 C 7.377150 5.258672 5.110345 14.434659 4.329454 24 C 2.455486 6.715969 8.640986 5.390402 5.502308 25 C 6.431180 1.322214 1.354707 11.759612 4.084257 26 C 3.734859 7.945965 9.785822 4.831995 6.806073 27 C 2.833262 6.435624 8.537243 4.834920 5.525447 28 C 4.871053 8.785989 10.706683 3.509049 7.895134 29 C 4.216257 7.442364 9.574641 3.511965 6.817193 30 C 5.065684 8.563154 10.612022 2.595418 7.902023 31 C 6.467332 9.690478 11.755210 1.159536 9.222260 32 H 3.326908 4.964710 5.975099 10.935302 2.142046 33 H 2.936175 2.715478 4.201359 9.316533 2.161850 34 H 3.957992 3.303872 3.918311 10.946917 2.197092 35 H 2.795683 5.325164 7.103165 9.321175 2.823312 36 H 4.062472 5.509104 6.830703 11.069872 2.769258 37 H 3.273244 6.411138 7.882501 10.185905 3.500098 38 H 3.756142 2.001383 4.092852 9.610872 1.934248 39 H 5.236979 3.572334 4.858633 11.445089 2.706872 40 H 7.574285 5.905846 5.351414 15.008545 4.727033 41 H 7.550147 5.245223 5.600191 13.917821 4.710084 42 H 6.351574 3.227487 2.150389 12.850320 3.920039 43 H 3.354873 7.336234 8.706419 7.738149 5.801557 44 H 7.157106 2.100975 2.148625 11.960614 4.924221 45 H 4.091544 8.405277 10.096682 5.634341 7.117419 46 H 2.458103 5.626121 7.794940 5.655193 4.718202 47 H 5.835728 9.765914 11.626271 3.488181 8.885247 48 H 4.848456 7.527330 9.715652 3.493028 7.128393 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525242 2.529467 0.000000 14 C 1.532027 3.908092 3.082931 0.000000 15 C 1.506901 2.890353 3.866468 2.493474 0.000000 16 C 3.174093 3.085123 1.393272 3.863935 4.489803 17 C 3.555963 3.645975 1.394717 3.616385 4.904883 18 C 3.670941 4.385943 5.882256 4.290353 2.217114 19 C 4.451211 4.387502 2.448527 4.884599 5.827840 20 C 4.733980 4.805454 2.437880 4.682197 6.159811 21 C 4.826387 2.529662 3.451435 6.031449 5.402821 22 C 3.915481 4.530411 6.172725 4.771746 2.436428 23 C 5.072802 5.079138 2.793635 5.204044 6.524035 24 C 4.935870 5.490864 7.009850 5.344605 3.583562 25 C 5.611932 3.472436 4.080340 6.529035 6.168005 26 C 6.158705 6.669473 8.315892 6.586292 4.723236 27 C 5.211516 5.672412 6.991370 5.420293 4.117493 28 C 7.349470 7.778527 9.410140 7.667360 5.971325 29 C 6.572368 6.939330 8.257685 6.687256 5.502456 30 C 7.529367 7.897861 9.386768 7.713475 6.299078 31 C 8.909722 9.219999 10.687368 9.026575 7.716499 32 H 1.094018 2.828863 2.627425 2.153140 2.111451 33 H 2.842762 1.091827 3.461257 4.173574 2.617414 34 H 2.742324 1.089221 2.867180 4.223691 3.050086 35 H 2.163914 4.176493 3.550942 1.090368 2.747189 36 H 2.171227 4.247186 2.714184 1.092635 3.446218 37 H 2.164488 4.705741 4.023704 1.092572 2.726996 38 H 3.221837 2.417873 2.722726 3.769857 3.749308 39 H 3.734439 3.886453 2.127909 3.601464 4.925728 40 H 5.168286 5.065812 3.424041 5.673234 6.472398 41 H 5.612478 5.716063 3.422344 5.377189 7.015083 42 H 4.980540 2.865941 3.743295 6.268894 5.552642 43 H 4.951118 5.401006 7.171631 5.816167 3.496376 44 H 6.468730 4.455440 4.879436 7.253241 7.020772 45 H 6.341713 6.891320 8.599832 6.866291 4.849545 46 H 4.559807 5.025051 6.126365 4.693678 3.710034 47 H 8.288337 8.705849 10.403395 8.627798 6.867899 48 H 7.036836 7.339138 8.491977 7.036409 6.134500 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621689 6.789936 0.000000 19 C 1.383619 2.782380 7.983396 0.000000 20 C 2.754798 1.390326 8.128115 2.423525 0.000000 21 C 3.487651 4.161117 6.813685 4.212250 4.793782 22 C 6.644312 7.271881 1.367387 7.998526 8.540135 23 C 2.365483 2.384966 8.628547 1.386205 1.385151 24 C 7.888423 7.760670 1.475648 9.242655 9.133598 25 C 4.662745 4.193666 7.295955 5.277367 4.855294 26 C 9.112961 9.125322 2.510950 10.478909 10.492741 27 C 8.055393 7.514491 2.481611 9.363025 8.893287 28 C 10.298862 10.110873 3.780986 11.657808 11.491543 29 C 9.372026 8.678038 3.761300 10.661652 10.045526 30 C 10.417465 9.913663 4.270405 11.743418 11.291771 31 C 11.764014 11.132001 5.706260 13.075040 12.499807 32 H 2.754751 3.832068 4.311444 3.978499 4.800777 33 H 4.136265 4.474362 3.591154 5.461125 5.727014 34 H 2.925691 4.169650 4.659789 4.208696 5.169066 35 H 4.587806 3.832087 4.098141 5.611663 4.994773 36 H 3.412819 2.987128 5.353039 4.197481 3.843643 37 H 4.583985 4.616383 4.323900 5.549641 5.573305 38 H 4.000695 2.892920 4.896571 5.052340 4.206137 39 H 3.348493 1.083079 6.577563 3.865396 2.147661 40 H 2.151834 3.864704 8.638633 1.082374 3.408568 41 H 3.837792 2.163607 8.896299 3.398124 1.083080 42 H 3.383814 4.640791 7.060580 4.035267 5.154153 43 H 7.560146 8.308699 2.211070 8.903838 9.563793 44 H 5.548170 4.734389 8.026687 6.045180 5.287517 45 H 9.254184 9.528912 2.741246 10.620378 10.868856 46 H 7.274273 6.540486 2.666892 8.539886 7.911068 47 H 11.240578 11.147389 4.656989 12.607124 12.525794 48 H 9.695859 8.747320 4.628863 10.931718 10.082725 21 22 23 24 25 21 C 0.000000 22 C 6.862478 0.000000 23 C 4.793710 8.833710 0.000000 24 C 7.811164 2.540004 9.774894 0.000000 25 C 2.087926 7.700438 5.339140 7.992443 0.000000 26 C 8.931732 3.037015 11.082744 1.399784 9.188757 27 C 7.878741 3.763265 9.707777 1.399729 7.698288 28 C 9.957251 4.417217 12.178447 2.421142 10.001375 29 C 9.021342 4.947055 10.936422 2.420533 8.646562 30 C 9.999451 5.212805 12.114626 2.794987 9.757106 31 C 11.228768 6.624927 13.385367 4.230868 10.833739 32 H 4.830917 4.224761 4.834296 5.692923 5.969458 33 H 3.244509 3.825815 6.113909 4.578369 3.881776 34 H 2.647958 4.482017 5.158026 5.913704 4.134850 35 H 6.334693 4.872592 5.753827 4.900601 6.506168 36 H 6.022776 5.793873 4.352250 6.403396 6.492641 37 H 6.910364 4.664240 5.962952 5.391211 7.550676 38 H 3.711069 5.643484 5.102305 5.563283 3.195964 39 H 4.619199 7.250457 3.371472 7.377834 4.220340 40 H 4.692912 8.503466 2.160549 9.962308 5.997886 41 H 5.606968 9.411274 2.142772 9.805358 5.342055 42 H 1.080417 6.904651 4.870587 8.178525 3.147411 43 H 7.598883 1.079762 9.802714 2.944427 8.502063 44 H 3.131663 8.541778 5.902475 8.587347 1.080221 45 H 9.148836 2.750434 11.338870 2.161117 9.630627 46 H 7.193304 4.020095 8.789898 2.144558 6.896457 47 H 10.856524 5.083089 13.175906 3.404636 10.961777 48 H 9.290586 5.885364 11.076345 3.404058 8.677583 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722835 2.454352 2.455845 1.435882 32 H 6.807944 6.138688 8.075126 7.516955 8.387217 33 H 5.718924 4.781625 6.787755 6.016369 6.916940 34 H 6.978635 6.316676 8.182764 7.624173 8.468812 35 H 6.199214 4.730743 7.145880 5.910463 7.024142 36 H 7.666227 6.397497 8.729694 7.633985 8.718068 37 H 6.498470 5.637313 7.608746 6.883728 7.779349 38 H 6.920273 5.144960 7.755576 6.216001 7.451765 39 H 8.770507 6.954142 9.648398 8.025138 9.319304 40 H 11.140768 10.190197 12.368415 11.516021 12.542556 41 H 11.187046 9.438269 12.113400 10.512159 11.808681 42 H 9.231482 8.412709 10.340196 9.613936 10.515543 43 H 2.935200 4.300451 4.264961 5.302291 5.289509 44 H 9.786396 8.143298 10.491200 8.971728 10.120278 45 H 1.084628 3.401055 2.132739 3.870827 3.385917 46 H 3.390420 1.083694 3.871467 2.148957 3.396115 47 H 2.148136 3.871911 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084143 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793698 0.000000 33 H 8.229748 3.324482 0.000000 34 H 9.832275 2.600314 1.779573 0.000000 35 H 8.272802 3.058828 4.255721 4.717507 0.000000 36 H 10.003961 2.497817 4.736513 4.539447 1.776682 37 H 9.097645 2.479705 4.891964 4.857304 1.774825 38 H 8.616272 4.034448 2.553441 3.474542 3.463088 39 H 10.468839 4.281084 4.507417 4.623635 3.497827 40 H 13.900826 4.514727 6.141004 4.682624 6.493123 41 H 12.953325 5.773598 6.576039 6.170915 5.545547 42 H 11.793734 4.750628 3.640972 2.545058 6.731807 43 H 6.630652 5.161706 4.657601 5.256086 5.931014 44 H 11.100983 6.907158 4.770753 5.186336 7.115286 45 H 4.585074 6.837338 5.980230 7.034300 6.637898 46 H 4.601958 5.569637 4.236443 5.782412 3.917523 47 H 2.672988 8.953373 7.704808 9.042289 8.149767 48 H 2.675109 8.045899 6.466944 8.128958 6.151015 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967253 4.805639 0.000000 39 H 3.106227 4.656191 2.418283 0.000000 40 H 5.015870 6.213982 6.027256 4.947687 0.000000 41 H 4.496413 6.265195 4.757439 2.498575 4.295688 42 H 6.249197 7.040903 4.525803 5.268864 4.283320 43 H 6.834179 5.632818 6.630828 8.308549 9.340955 44 H 7.179375 8.307605 3.721492 4.599634 6.795829 45 H 7.954273 6.668889 7.476473 9.284403 11.194601 46 H 5.593657 5.068886 4.187018 5.924853 9.419187 47 H 9.702651 8.500413 8.802346 10.710302 13.280710 48 H 7.897371 7.325054 6.270108 7.989274 11.843312 41 42 43 44 45 41 H 0.000000 42 H 6.057136 0.000000 43 H 10.454116 7.573234 0.000000 44 H 5.576996 4.162659 9.346128 0.000000 45 H 11.632299 9.326195 2.300836 10.309645 0.000000 46 H 8.412636 7.795456 4.762574 7.312865 4.292191 47 H 13.167641 11.193300 4.724832 11.461026 2.458082 48 H 10.446746 9.977050 6.318472 8.879603 4.954920 46 47 48 46 H 0.000000 47 H 4.955528 0.000000 48 H 2.483003 4.298717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832803 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785103125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363267639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 -0.000004 -0.000003 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3060 1958. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3339 2935. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 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 0.000000373 -0.000001398 -0.000000383 2 9 -0.000000028 -0.000001081 -0.000000684 3 9 0.000000626 0.000000764 -0.000000241 4 8 -0.000000660 0.000000949 0.000000193 5 7 0.000000532 -0.000001524 0.000000620 6 7 0.000000313 -0.000000086 -0.000001313 7 7 0.000000041 0.000000102 0.000002157 8 7 -0.000001224 -0.000000154 0.000001749 9 7 0.000000767 0.000001268 0.000000263 10 6 0.000000313 0.000000128 -0.000000231 11 6 -0.000000059 -0.000001026 -0.000000588 12 6 -0.000000182 -0.000000170 0.000001043 13 6 0.000000487 0.000000514 0.000000002 14 6 0.000000117 0.000000453 -0.000001178 15 6 -0.000000299 0.000000039 -0.000000747 16 6 -0.000000519 -0.000000167 -0.000000302 17 6 -0.000000089 0.000000896 0.000000009 18 6 -0.000000281 -0.000000240 -0.000000517 19 6 0.000000747 -0.000000254 0.000000154 20 6 0.000000375 0.000001306 -0.000000089 21 6 0.000000429 0.000000032 0.000001787 22 6 -0.000000155 -0.000001731 -0.000000716 23 6 -0.000001151 0.000000429 -0.000000548 24 6 -0.000000316 -0.000000096 -0.000000363 25 6 0.000000112 0.000000451 0.000002018 26 6 -0.000000137 -0.000000742 0.000000059 27 6 -0.000000010 -0.000000097 0.000000133 28 6 0.000000813 -0.000000315 -0.000000009 29 6 -0.000000051 0.000001051 -0.000000247 30 6 0.000000182 0.000000483 0.000000115 31 6 -0.000001147 0.000000038 0.000000672 32 1 -0.000000137 -0.000000248 -0.000001332 33 1 -0.000000148 -0.000000727 0.000000684 34 1 0.000000240 -0.000001101 0.000000202 35 1 0.000000040 0.000000962 -0.000001223 36 1 0.000000088 0.000000751 -0.000001391 37 1 -0.000000011 0.000000321 -0.000001792 38 1 -0.000000019 0.000000536 0.000000648 39 1 -0.000000006 0.000001334 -0.000000087 40 1 -0.000000162 -0.000000562 -0.000000697 41 1 -0.000000046 0.000001668 -0.000000114 42 1 0.000000305 -0.000001501 0.000001127 43 1 -0.000000107 -0.000002042 -0.000000685 44 1 0.000000091 0.000000558 0.000002441 45 1 0.000000084 -0.000001061 -0.000000985 46 1 -0.000000040 0.000000769 0.000000237 47 1 -0.000000108 -0.000000654 -0.000000446 48 1 0.000000016 0.000001172 0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000950 RMS 0.000000209 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 23 25 26 34 35 DE= -9.86D-10 DEPred=-1.13D-09 R= 8.71D-01 Trust test= 8.71D-01 RLast= 5.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00079 0.00255 0.00360 0.00409 0.00526 Eigenvalues --- 0.00581 0.01028 0.01196 0.01500 0.01641 Eigenvalues --- 0.01757 0.01806 0.01931 0.02044 0.02107 Eigenvalues --- 0.02142 0.02151 0.02165 0.02195 0.02207 Eigenvalues --- 0.02210 0.02217 0.02223 0.02244 0.02252 Eigenvalues --- 0.02277 0.02285 0.02289 0.02336 0.02489 Eigenvalues --- 0.02511 0.02811 0.02938 0.03859 0.04522 Eigenvalues --- 0.04840 0.05101 0.05160 0.05593 0.05634 Eigenvalues --- 0.05689 0.05829 0.06373 0.06743 0.07090 Eigenvalues --- 0.08068 0.08098 0.08438 0.09322 0.11912 Eigenvalues --- 0.13738 0.14855 0.15417 0.15905 0.15975 Eigenvalues --- 0.15997 0.16000 0.16004 0.16007 0.16010 Eigenvalues --- 0.16035 0.16089 0.16094 0.16298 0.17021 Eigenvalues --- 0.17539 0.19030 0.20446 0.21742 0.22103 Eigenvalues --- 0.22747 0.22802 0.23204 0.23853 0.24057 Eigenvalues --- 0.24244 0.24719 0.24851 0.24896 0.25010 Eigenvalues --- 0.25315 0.25497 0.25900 0.26622 0.27057 Eigenvalues --- 0.27797 0.29232 0.29503 0.30770 0.31407 Eigenvalues --- 0.32271 0.32599 0.33338 0.34211 0.34514 Eigenvalues --- 0.34545 0.34674 0.34814 0.34987 0.35181 Eigenvalues --- 0.35453 0.35485 0.35519 0.35542 0.35637 Eigenvalues --- 0.35668 0.35718 0.36012 0.36079 0.36347 Eigenvalues --- 0.37045 0.40168 0.41084 0.42125 0.42215 Eigenvalues --- 0.42947 0.43282 0.44635 0.45783 0.46204 Eigenvalues --- 0.46727 0.46846 0.47403 0.47612 0.47866 Eigenvalues --- 0.47999 0.49093 0.49502 0.50148 0.52035 Eigenvalues --- 0.52938 0.53436 0.54862 0.56083 0.61224 Eigenvalues --- 0.63543 0.65244 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.84243238D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.32855 0.12258 0.54888 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24483 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 0.00000 -0.00000 2.55883 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73713 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06740 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 -0.00000 0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 -0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 -0.00000 0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 0.00000 -0.00000 1.92456 A19 1.90262 0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 -0.00000 1.93329 A22 1.89781 0.00000 0.00000 -0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10511 A29 2.03105 -0.00000 -0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 0.00000 -0.00000 1.91961 A33 1.90157 -0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 0.00000 1.89346 A36 1.98577 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.828926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719689 2.594776 2 9 0 -3.548507 -0.954833 1.778530 3 9 0 -6.994529 -0.945075 -1.383002 4 8 0 -0.814688 0.222583 -1.278022 5 7 0 -2.097952 2.014388 0.698573 6 7 0 1.549812 -1.063094 0.252818 7 7 0 -1.832682 2.723069 -0.422922 8 7 0 -3.638137 3.568442 0.633375 9 7 0 8.612149 1.019697 -1.665180 10 6 0 -1.509662 -0.228788 -0.144022 11 6 0 -0.881544 -1.592051 0.276936 12 6 0 -1.347336 0.810985 0.992394 13 6 0 -2.997371 -0.431840 -0.467393 14 6 0 -0.813231 -2.562909 -0.906226 15 6 0 0.483072 -1.423733 0.893572 16 6 0 -3.942580 -0.781201 0.494758 17 6 0 -3.470301 -0.266427 -1.769011 18 6 0 2.649742 -0.992354 1.080795 19 6 0 -5.287166 -0.959090 0.221181 20 6 0 -4.810813 -0.435689 -2.096709 21 6 0 -3.181659 2.524963 1.303397 22 6 0 2.404308 -1.311069 2.387674 23 6 0 -5.698474 -0.778910 -1.090279 24 6 0 3.943158 -0.575762 0.505415 25 6 0 -2.782856 3.642499 -0.414596 26 6 0 5.141589 -0.714022 1.215376 27 6 0 3.975155 -0.026191 -0.781515 28 6 0 6.343828 -0.303537 0.662305 29 6 0 5.172792 0.385684 -1.344614 30 6 0 6.363285 0.250384 -0.622605 31 6 0 7.607154 0.675831 -1.200136 32 1 0 -1.539510 -2.010870 1.044103 33 1 0 -0.290326 1.069781 1.080940 34 1 0 -1.705022 0.422727 1.945135 35 1 0 -0.146071 -2.170494 -1.674219 36 1 0 -1.805651 -2.709213 -1.339294 37 1 0 -0.434470 -3.531947 -0.572730 38 1 0 -0.993023 1.173776 -1.371707 39 1 0 -2.753558 -0.004797 -2.537704 40 1 0 -5.985371 -1.226412 1.003856 41 1 0 -5.166826 -0.304949 -3.111216 42 1 0 -3.589796 2.111644 2.214381 43 1 0 3.087510 -1.316010 3.223794 44 1 0 -2.853482 4.391690 -1.189582 45 1 0 5.144388 -1.157997 2.204969 46 1 0 3.046686 0.073413 -1.331439 47 1 0 7.268809 -0.414982 1.216578 48 1 0 5.191295 0.813193 -2.340736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441146 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606251 4.266449 6.290062 0.000000 5 N 5.064253 3.476592 6.088337 2.960449 0.000000 6 N 2.560557 5.322817 8.700322 3.096337 4.793305 7 N 5.959199 4.617079 6.404819 2.831950 1.352905 8 N 7.145797 4.666844 5.975197 4.777036 2.188951 9 N 9.352719 12.792164 15.732398 9.468397 11.012855 10 C 3.850641 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126264 6.367304 2.390661 3.829337 12 C 3.656295 2.929383 6.373150 2.405144 1.448424 13 C 5.007411 2.370958 4.132677 2.418573 2.855251 14 C 3.925562 4.156388 6.407273 2.810195 5.017722 15 C 1.747183 4.154113 7.831119 3.018337 4.303531 16 C 5.225520 1.354072 3.587092 3.732832 3.355519 17 C 6.241874 3.614563 3.609674 2.744537 3.629660 18 C 2.536185 6.237511 9.954120 4.363756 5.632689 19 C 6.530950 2.334156 2.342795 4.862820 4.386406 20 C 7.387511 4.108576 2.353183 4.131898 4.601749 21 C 5.927767 3.531191 5.813422 4.191328 1.341984 22 C 1.717087 5.994495 10.133612 5.113839 5.846543 23 C 7.486022 3.589340 1.339051 4.988947 4.895535 24 C 3.984183 7.608520 11.105653 5.143453 6.575804 25 C 7.091307 5.150872 6.302526 4.039185 2.087819 26 C 4.712210 8.711654 12.413312 6.524684 7.753854 27 C 4.967131 8.001356 11.024523 4.821929 6.575503 28 C 6.085795 9.976394 13.509501 7.435457 8.754298 29 C 6.286276 9.360132 12.239939 5.990072 7.725995 30 C 6.763710 10.269451 13.432741 7.207888 8.743554 31 C 8.195600 11.661059 14.692512 8.434389 9.979273 32 H 2.780064 2.385511 6.064980 3.302415 4.078474 33 H 3.339759 3.898902 7.421388 2.560743 2.075090 34 H 3.322116 2.307351 6.397364 3.349850 2.059537 35 H 4.385147 4.997587 6.963321 2.516116 5.191649 36 H 4.794231 3.979475 5.480743 3.095350 5.152742 37 H 3.836543 4.676234 7.098086 3.839075 5.928339 38 H 5.209738 4.580990 6.364569 0.972290 2.492700 39 H 6.446266 4.490478 4.494808 2.323299 3.870455 40 H 6.937744 2.571416 2.606653 5.834597 5.070307 41 H 8.340399 5.191427 2.595570 4.751841 5.414038 42 H 5.801115 3.097572 5.820387 4.844239 2.129021 43 H 2.454608 6.801173 11.090882 6.153110 6.660127 44 H 8.040616 6.154515 6.757718 4.641762 3.128502 45 H 4.447791 8.705719 12.659864 7.039021 8.048896 46 H 4.889543 7.363814 10.092867 3.864623 5.861367 47 H 6.789965 10.845348 14.507985 8.483658 9.690530 48 H 7.106665 9.822342 12.349213 6.127807 7.988328 6 7 8 9 10 6 N 0.000000 7 N 5.121809 0.000000 8 N 6.964967 2.256122 0.000000 9 N 7.608767 10.655476 12.721987 0.000000 10 C 3.195924 2.982547 4.421957 10.311338 0.000000 11 C 2.488347 4.473782 5.861445 10.036097 1.558918 12 C 3.528826 2.427910 3.602809 10.310072 1.548845 13 C 4.646941 3.363321 4.198157 11.761063 1.535929 14 C 3.029323 5.405037 6.924155 10.111817 2.552272 15 C 1.295592 4.928675 6.478725 8.865632 2.544698 16 C 5.504940 4.192102 4.362487 12.865837 2.575323 17 C 5.470284 3.664811 4.528338 12.151152 2.546784 18 C 1.378549 6.013124 7.780647 6.865786 4.402710 19 C 6.837842 5.089855 4.836088 14.165624 3.864744 20 C 6.809660 4.652804 4.986139 13.508526 3.841014 21 C 6.030315 2.199810 1.321419 12.254476 3.531819 22 C 2.312847 6.490439 7.962307 7.771446 4.785392 23 C 7.377148 5.258666 5.110326 14.434660 4.329455 24 C 2.455485 6.715983 8.640997 5.390402 5.502310 25 C 6.431179 1.322214 1.354708 11.759642 4.084249 26 C 3.734867 7.945947 9.785796 4.831994 6.806068 27 C 2.833249 6.435680 8.537301 4.834921 5.525455 28 C 4.871057 8.785976 10.706665 3.509047 7.895129 29 C 4.216246 7.442415 9.574699 3.511966 6.817198 30 C 5.065680 8.563172 10.612042 2.595417 7.902021 31 C 6.467327 9.690497 11.755234 1.159536 9.222258 32 H 3.326909 4.964705 5.975086 10.935298 2.142044 33 H 2.936162 2.715480 4.201364 9.316530 2.161850 34 H 3.957973 3.303872 3.918312 10.946907 2.197093 35 H 2.795680 5.325163 7.103161 9.321149 2.823315 36 H 4.062470 5.509098 6.830694 11.069847 2.769259 37 H 3.273246 6.411136 7.882492 10.185883 3.500098 38 H 3.756152 2.001381 4.092848 9.610889 1.934247 39 H 5.236984 3.572334 4.858627 11.445094 2.706873 40 H 7.574280 5.905839 5.351391 15.008542 4.727034 41 H 7.550148 5.245220 5.600179 13.917825 4.710083 42 H 6.351556 3.227485 2.150390 12.850322 3.920031 43 H 3.354874 7.336278 8.706461 7.738167 5.801571 44 H 7.157108 2.100975 2.148626 11.960653 4.924212 45 H 4.091561 8.405235 10.096626 5.634338 7.117413 46 H 2.458078 5.626216 7.795035 5.655194 4.718219 47 H 5.835736 9.765882 11.626231 3.488179 8.885238 48 H 4.848440 7.527409 9.715740 3.493030 7.128401 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863944 4.489799 17 C 3.555959 3.645978 1.394717 3.616386 4.904882 18 C 3.670941 4.385941 5.882257 4.290347 2.217115 19 C 4.451208 4.387505 2.448527 4.884606 5.827834 20 C 4.733975 4.805458 2.437880 4.682198 6.159808 21 C 4.826382 2.529662 3.451426 6.031445 5.402815 22 C 3.915481 4.530425 6.172729 4.771733 2.436427 23 C 5.072799 5.079143 2.793635 5.204049 6.524030 24 C 4.935869 5.490860 7.009852 5.344598 3.583562 25 C 5.611926 3.472435 4.080323 6.529028 6.168006 26 C 6.158712 6.669446 8.315889 6.586308 4.723243 27 C 5.211502 5.672435 6.991376 5.420251 4.117484 28 C 7.349474 7.778503 9.410137 7.667369 5.971330 29 C 6.572355 6.939348 8.257689 6.687216 5.502448 30 C 7.529362 7.897858 9.386768 7.713458 6.299076 31 C 8.909715 9.219996 10.687366 9.026555 7.716496 32 H 1.094018 2.828864 2.627416 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173571 2.617414 34 H 2.742323 1.089221 2.867184 4.223692 3.050075 35 H 2.163913 4.176491 3.550952 1.090368 2.747185 36 H 2.171227 4.247190 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726993 38 H 3.221839 2.417876 2.722719 3.769856 3.749320 39 H 3.734436 3.886458 2.127910 3.601462 4.925730 40 H 5.168284 5.065816 3.424042 5.673242 6.472392 41 H 5.612472 5.716067 3.422344 5.377188 7.015080 42 H 4.980529 2.865937 3.743285 6.268887 5.552628 43 H 4.951117 5.401028 7.171638 5.816150 3.496374 44 H 6.468722 4.455439 4.879416 7.253231 7.020774 45 H 6.341732 6.891277 8.599829 6.866333 4.849560 46 H 4.559783 5.025100 6.126376 4.693608 3.710018 47 H 8.288346 8.705814 10.403389 8.627819 6.867906 48 H 7.036816 7.339172 8.491983 7.036349 6.134488 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789941 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128117 2.423525 0.000000 21 C 3.487638 4.161113 6.813686 4.212241 4.793779 22 C 6.644311 7.271887 1.367388 7.998522 8.540137 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888421 7.760676 1.475648 9.242652 9.133602 25 C 4.662725 4.193652 7.295970 5.277348 4.855278 26 C 9.112954 9.125326 2.510952 10.478903 10.492744 27 C 8.055397 7.514498 2.481610 9.363027 8.893293 28 C 10.298855 10.110876 3.780988 11.657802 11.491546 29 C 9.372028 8.678043 3.761300 10.661653 10.045530 30 C 10.417462 9.913665 4.270406 11.743415 11.291773 31 C 11.764011 11.132002 5.706261 13.075036 12.499808 32 H 2.754743 3.832055 4.311445 3.978487 4.800762 33 H 4.136267 4.474362 3.591155 5.461127 5.727015 34 H 2.925697 4.169655 4.659776 4.208704 5.169073 35 H 4.587818 3.832097 4.098132 5.611675 4.994784 36 H 3.412835 2.987126 5.353033 4.197494 3.843643 37 H 4.583990 4.616382 4.323892 5.549643 5.573303 38 H 4.000689 2.892913 4.896593 5.052333 4.206130 39 H 3.348493 1.083080 6.577572 3.865397 2.147660 40 H 2.151834 3.864704 8.638628 1.082374 3.408568 41 H 3.837791 2.163606 8.896304 3.398124 1.083080 42 H 3.383801 4.640788 7.060570 4.035259 5.154152 43 H 7.560146 8.308707 2.211072 8.903834 9.563797 44 H 5.548147 4.734370 8.026706 6.045157 5.287496 45 H 9.254176 9.528918 2.741251 10.620371 10.868863 46 H 7.274283 6.540495 2.666889 8.539893 7.911075 47 H 11.240568 11.147390 4.656992 12.607116 12.525796 48 H 9.695864 8.747325 4.628862 10.931722 10.082729 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793706 8.833709 0.000000 24 C 7.811165 2.540007 9.774895 0.000000 25 C 2.087925 7.700469 5.339123 7.992460 0.000000 26 C 8.931699 3.037014 11.082744 1.399785 9.188738 27 C 7.878784 3.763273 9.707781 1.399728 7.698352 28 C 9.957225 4.417220 12.178446 2.421143 10.001364 29 C 9.021382 4.947065 10.936425 2.420534 8.646624 30 C 9.999458 5.212812 12.114627 2.794988 9.757131 31 C 11.228778 6.624934 13.385367 4.230869 10.833766 32 H 4.830908 4.224761 4.834282 5.692924 5.969447 33 H 3.244512 3.825839 6.113912 4.578365 3.881780 34 H 2.647958 4.482018 5.158035 5.913689 4.134851 35 H 6.334691 4.872578 5.753839 4.900589 6.506164 36 H 6.022775 5.793863 4.352258 6.403388 6.492630 37 H 6.910359 4.664220 5.962952 5.391202 7.550668 38 H 3.711067 5.643514 5.102299 5.563304 3.195959 39 H 4.619201 7.250467 3.371472 7.377844 4.220333 40 H 4.692903 8.503460 2.160548 9.962304 5.997867 41 H 5.606969 9.411277 2.142773 9.805364 5.342042 42 H 1.080417 6.904656 4.870585 8.178515 3.147410 43 H 7.598913 1.079762 9.802714 2.944433 8.502111 44 H 3.131663 8.541813 5.902453 8.587369 1.080221 45 H 9.148775 2.750427 11.338871 2.161118 9.630580 46 H 7.193382 4.020104 8.789905 2.144556 6.896559 47 H 10.856478 5.083090 13.175904 3.404637 10.961745 48 H 9.290653 5.885375 11.076349 3.404059 8.677676 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807954 6.138678 8.075133 7.516944 8.387214 33 H 5.718892 4.781654 6.787728 6.016391 6.916937 34 H 6.978598 6.316689 8.182732 7.624182 8.468800 35 H 6.199227 4.730693 7.145884 5.910414 7.024120 36 H 7.666243 6.397456 8.729701 7.633943 8.718049 37 H 6.498497 5.637260 7.608762 6.883678 7.779331 38 H 6.920278 5.145001 7.755581 6.216035 7.451783 39 H 8.770516 6.954152 9.648406 8.025146 9.319310 40 H 11.140760 10.190199 12.368408 11.516023 12.542552 41 H 11.187053 9.438274 12.113406 10.512162 11.808685 42 H 9.231440 8.412740 10.340160 9.613965 10.515540 43 H 2.935196 4.300470 4.264966 5.302313 5.289525 44 H 9.786382 8.143369 10.491194 8.971800 10.120309 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229744 3.324489 0.000000 34 H 9.832264 2.600317 1.779572 0.000000 35 H 8.272775 3.058828 4.255713 4.717505 0.000000 36 H 10.003938 2.497818 4.736511 4.539455 1.776682 37 H 9.097623 2.479705 4.891962 4.857303 1.774825 38 H 8.616288 4.034447 2.553444 3.474545 3.463089 39 H 10.468843 4.281073 4.507418 4.623641 3.497834 40 H 13.900822 4.514717 6.141009 4.682633 6.493135 41 H 12.953328 5.773583 6.576041 6.170923 5.545556 42 H 11.793734 4.750615 3.640971 2.545055 6.731802 43 H 6.630669 5.161705 4.657638 5.256095 5.930996 44 H 11.101018 6.907145 4.770757 5.186336 7.115280 45 H 4.585072 6.837360 5.980179 7.034246 6.637937 46 H 4.601958 5.569617 4.236504 5.782446 3.917437 47 H 2.672987 8.953385 7.704767 9.042245 8.149784 48 H 2.675109 8.045882 6.466983 8.128982 6.150944 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805640 0.000000 39 H 3.106217 4.656187 2.418278 0.000000 40 H 5.015886 6.213986 6.027250 4.947688 0.000000 41 H 4.496408 6.265191 4.757432 2.498573 4.295687 42 H 6.249195 7.040893 4.525798 5.268864 4.283313 43 H 6.834165 5.632789 6.630868 8.308563 9.340949 44 H 7.179359 8.307596 3.721484 4.599621 6.795806 45 H 7.954314 6.668950 7.476468 9.284415 11.194592 46 H 5.593590 5.068797 4.187083 5.924864 9.419193 47 H 9.702670 8.500447 8.802343 10.710309 13.280699 48 H 7.897309 7.324979 6.270153 7.989280 11.843317 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454121 7.573251 0.000000 44 H 5.576976 4.162660 9.346181 0.000000 45 H 11.632310 9.326124 2.300808 10.309603 0.000000 46 H 8.412641 7.795518 4.762595 7.312976 4.292191 47 H 13.167647 11.193245 4.724831 11.460998 2.458079 48 H 10.446748 9.977105 6.318497 8.879709 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832804 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785618626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363782959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3173 2886. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 -0.000001431 -0.000000906 2 9 -0.000000015 -0.000000984 -0.000000495 3 9 0.000000019 0.000000728 -0.000000362 4 8 -0.000000169 0.000000648 0.000000102 5 7 -0.000000009 -0.000000489 0.000001323 6 7 0.000000138 -0.000000075 -0.000000633 7 7 -0.000000016 0.000000174 0.000001530 8 7 -0.000000036 -0.000000305 0.000002005 9 7 0.000000106 0.000000956 0.000000453 10 6 0.000000129 0.000000017 -0.000000010 11 6 -0.000000031 -0.000000195 -0.000000696 12 6 0.000000021 -0.000000513 0.000000563 13 6 -0.000000034 0.000000232 -0.000000233 14 6 -0.000000008 0.000000426 -0.000001354 15 6 -0.000000091 -0.000000483 -0.000000684 16 6 0.000000004 -0.000000307 -0.000000266 17 6 -0.000000018 0.000000965 -0.000000016 18 6 -0.000000050 -0.000000618 -0.000000507 19 6 0.000000097 -0.000000147 -0.000000318 20 6 0.000000047 0.000001155 -0.000000122 21 6 0.000000112 -0.000000754 0.000001467 22 6 0.000000047 -0.000001319 -0.000000680 23 6 -0.000000140 0.000000563 -0.000000336 24 6 -0.000000047 -0.000000274 -0.000000342 25 6 -0.000000103 0.000000326 0.000002128 26 6 0.000000026 -0.000000655 -0.000000330 27 6 0.000000004 0.000000376 -0.000000034 28 6 0.000000111 -0.000000377 -0.000000146 29 6 -0.000000026 0.000000756 0.000000199 30 6 0.000000058 0.000000372 0.000000037 31 6 -0.000000253 0.000000563 0.000000446 32 1 0.000000023 -0.000000527 -0.000001089 33 1 -0.000000033 -0.000000591 0.000000669 34 1 0.000000054 -0.000001089 0.000000259 35 1 0.000000003 0.000000923 -0.000001143 36 1 0.000000004 0.000000741 -0.000001396 37 1 -0.000000012 0.000000298 -0.000001851 38 1 0.000000064 0.000000749 0.000000712 39 1 -0.000000030 0.000001358 0.000000099 40 1 -0.000000019 -0.000000582 -0.000000556 41 1 -0.000000055 0.000001682 -0.000000070 42 1 0.000000045 -0.000001234 0.000001230 43 1 0.000000020 -0.000001796 -0.000000712 44 1 0.000000013 0.000000624 0.000002480 45 1 0.000000033 -0.000001212 -0.000000691 46 1 -0.000000000 0.000000740 0.000000102 47 1 0.000000004 -0.000000683 -0.000000295 48 1 -0.000000028 0.000001271 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002480 RMS 0.000000703 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 0.000000034 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 25 26 34 36 DE= -6.14D-11 DEPred=-8.83D-11 R= 6.95D-01 Trust test= 6.95D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00108 0.00258 0.00344 0.00366 0.00498 Eigenvalues --- 0.00593 0.01004 0.01195 0.01505 0.01622 Eigenvalues --- 0.01730 0.01801 0.01935 0.02055 0.02107 Eigenvalues --- 0.02150 0.02154 0.02170 0.02196 0.02208 Eigenvalues --- 0.02210 0.02215 0.02220 0.02245 0.02253 Eigenvalues --- 0.02277 0.02285 0.02301 0.02315 0.02492 Eigenvalues --- 0.02511 0.02817 0.02986 0.03860 0.04524 Eigenvalues --- 0.04748 0.05073 0.05175 0.05585 0.05633 Eigenvalues --- 0.05692 0.05852 0.06386 0.06879 0.07103 Eigenvalues --- 0.07931 0.08104 0.08434 0.09317 0.12161 Eigenvalues --- 0.14438 0.14943 0.15408 0.15903 0.15947 Eigenvalues --- 0.15993 0.16000 0.16004 0.16008 0.16010 Eigenvalues --- 0.16033 0.16080 0.16098 0.16334 0.17054 Eigenvalues --- 0.17598 0.19073 0.20667 0.21895 0.22118 Eigenvalues --- 0.22703 0.22900 0.23201 0.23811 0.24061 Eigenvalues --- 0.24249 0.24698 0.24840 0.24876 0.25002 Eigenvalues --- 0.25303 0.25556 0.25904 0.26461 0.27108 Eigenvalues --- 0.27903 0.29017 0.29493 0.31038 0.31438 Eigenvalues --- 0.32348 0.32716 0.33349 0.34170 0.34516 Eigenvalues --- 0.34547 0.34670 0.34804 0.34984 0.35190 Eigenvalues --- 0.35401 0.35486 0.35517 0.35534 0.35636 Eigenvalues --- 0.35685 0.35733 0.36009 0.36085 0.36338 Eigenvalues --- 0.37027 0.40162 0.41024 0.42122 0.42389 Eigenvalues --- 0.43039 0.43413 0.44713 0.45728 0.46305 Eigenvalues --- 0.46720 0.46906 0.47311 0.47593 0.47857 Eigenvalues --- 0.47992 0.49213 0.49537 0.50085 0.52140 Eigenvalues --- 0.52923 0.53431 0.54863 0.56136 0.61161 Eigenvalues --- 0.63497 0.65205 1.28045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.58026223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82047 0.17953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.722369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719690 2.594776 2 9 0 -3.548505 -0.954829 1.778532 3 9 0 -6.994531 -0.945083 -1.382994 4 8 0 -0.814691 0.222580 -1.278027 5 7 0 -2.097951 2.014390 0.698566 6 7 0 1.549812 -1.063090 0.252819 7 7 0 -1.832682 2.723069 -0.422931 8 7 0 -3.638134 3.568447 0.633367 9 7 0 8.612149 1.019699 -1.665175 10 6 0 -1.509663 -0.228788 -0.144025 11 6 0 -0.881544 -1.592050 0.276936 12 6 0 -1.347335 0.810988 0.992389 13 6 0 -2.997372 -0.431841 -0.467392 14 6 0 -0.813230 -2.562910 -0.906224 15 6 0 0.483072 -1.423730 0.893573 16 6 0 -3.942579 -0.781200 0.494761 17 6 0 -3.470304 -0.266432 -1.769010 18 6 0 2.649742 -0.992353 1.080796 19 6 0 -5.287166 -0.959092 0.221186 20 6 0 -4.810816 -0.435696 -2.096706 21 6 0 -3.181657 2.524969 1.303390 22 6 0 2.404308 -1.311071 2.387674 23 6 0 -5.698475 -0.778915 -1.090274 24 6 0 3.943158 -0.575760 0.505417 25 6 0 -2.782854 3.642500 -0.414606 26 6 0 5.141592 -0.714042 1.215369 27 6 0 3.975152 -0.026168 -0.781504 28 6 0 6.343831 -0.303557 0.662299 29 6 0 5.172790 0.385708 -1.344602 30 6 0 6.363285 0.250386 -0.622602 31 6 0 7.607154 0.675833 -1.200132 32 1 0 -1.539511 -2.010868 1.044104 33 1 0 -0.290325 1.069784 1.080934 34 1 0 -1.705021 0.422732 1.945131 35 1 0 -0.146068 -2.170498 -1.674216 36 1 0 -1.805649 -2.709214 -1.339293 37 1 0 -0.434471 -3.531948 -0.572725 38 1 0 -0.993024 1.173773 -1.371713 39 1 0 -2.753562 -0.004804 -2.537705 40 1 0 -5.985370 -1.226412 1.003863 41 1 0 -5.166831 -0.304960 -3.111213 42 1 0 -3.589792 2.111652 2.214376 43 1 0 3.087511 -1.316013 3.223794 44 1 0 -2.853480 4.391690 -1.189593 45 1 0 5.144392 -1.158035 2.204954 46 1 0 3.046681 0.073451 -1.331421 47 1 0 7.268814 -0.415018 1.216565 48 1 0 5.191291 0.813233 -2.340717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606255 4.266449 6.290062 0.000000 5 N 5.064258 3.476593 6.088339 2.960449 0.000000 6 N 2.560557 5.322815 8.700322 3.096338 4.793302 7 N 5.959204 4.617080 6.404822 2.831950 1.352905 8 N 7.145802 4.666847 5.975204 4.777037 2.188951 9 N 9.352718 12.792162 15.732402 9.468400 11.012853 10 C 3.850643 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126264 6.367303 2.390661 3.829337 12 C 3.656299 2.929383 6.373151 2.405145 1.448424 13 C 5.007412 2.370958 4.132677 2.418572 2.855252 14 C 3.925560 4.156389 6.407274 2.810194 5.017722 15 C 1.747183 4.154111 7.831118 3.018339 4.303530 16 C 5.225519 1.354072 3.587092 3.732832 3.355520 17 C 6.241874 3.614563 3.609674 2.744536 3.629661 18 C 2.536184 6.237509 9.954120 4.363760 5.632689 19 C 6.530948 2.334156 2.342795 4.862819 4.386408 20 C 7.387510 4.108576 2.353183 4.131898 4.601750 21 C 5.927771 3.531194 5.813427 4.191329 1.341984 22 C 1.717087 5.994494 10.133611 5.113845 5.846547 23 C 7.486021 3.589340 1.339051 4.988947 4.895537 24 C 3.984183 7.608518 11.105654 5.143457 6.575803 25 C 7.091312 5.150875 6.302533 4.039186 2.087819 26 C 4.712210 8.711654 12.413313 6.524691 7.753864 27 C 4.967130 8.001351 11.024525 4.821930 6.575490 28 C 6.085795 9.976395 13.509503 7.435464 8.754306 29 C 6.286276 9.360128 12.239942 5.990073 7.725983 30 C 6.763710 10.269449 13.432744 7.207892 8.743552 31 C 8.195599 11.661056 14.692516 8.434393 9.979271 32 H 2.780063 2.385511 6.064977 3.302415 4.078474 33 H 3.339765 3.898902 7.421389 2.560745 2.075090 34 H 3.322119 2.307350 6.397363 3.349850 2.059538 35 H 4.385144 4.997589 6.963325 2.516116 5.191650 36 H 4.794230 3.979478 5.480745 3.095346 5.152742 37 H 3.836539 4.676233 7.098084 3.839075 5.928339 38 H 5.209742 4.580991 6.364571 0.972290 2.492701 39 H 6.446267 4.490478 4.494808 2.323298 3.870455 40 H 6.937741 2.571416 2.606653 5.834597 5.070309 41 H 8.340399 5.191427 2.595570 4.751840 5.414040 42 H 5.801119 3.097575 5.820391 4.844240 2.129021 43 H 2.454609 6.801172 11.090882 6.153116 6.660133 44 H 8.040621 6.154518 6.757726 4.641763 3.128502 45 H 4.447792 8.705721 12.659864 7.039028 8.048913 46 H 4.889541 7.363807 10.092869 3.864620 5.861342 47 H 6.789965 10.845350 14.507987 8.483666 9.690544 48 H 7.106663 9.822337 12.349217 6.127806 7.988308 6 7 8 9 10 6 N 0.000000 7 N 5.121807 0.000000 8 N 6.964965 2.256122 0.000000 9 N 7.608766 10.655474 12.721983 0.000000 10 C 3.195924 2.982547 4.421958 10.311338 0.000000 11 C 2.488347 4.473782 5.861446 10.036097 1.558918 12 C 3.528823 2.427910 3.602809 10.310069 1.548845 13 C 4.646941 3.363323 4.198160 11.761065 1.535929 14 C 3.029324 5.405037 6.924157 10.111818 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504939 4.192103 4.362491 12.865837 2.575323 17 C 5.470286 3.664813 4.528342 12.151156 2.546784 18 C 1.378549 6.013126 7.780647 6.865786 4.402711 19 C 6.837841 5.089858 4.836094 14.165625 3.864744 20 C 6.809661 4.652806 4.986144 13.508531 3.841014 21 C 6.030312 2.199810 1.321419 12.254472 3.531820 22 C 2.312848 6.490445 7.962311 7.771445 4.785395 23 C 7.377149 5.258669 5.110333 14.434663 4.329455 24 C 2.455485 6.715983 8.640996 5.390402 5.502311 25 C 6.431177 1.322215 1.354708 11.759639 4.084251 26 C 3.734866 7.945958 9.785807 4.831994 6.806072 27 C 2.833250 6.435667 8.537285 4.834921 5.525453 28 C 4.871056 8.785986 10.706674 3.509047 7.895132 29 C 4.216247 7.442403 9.574684 3.511966 6.817196 30 C 5.065679 8.563171 10.612039 2.595417 7.902022 31 C 6.467327 9.690496 11.755230 1.159536 9.222258 32 H 3.326910 4.964705 5.975088 10.935297 2.142043 33 H 2.936159 2.715480 4.201364 9.316527 2.161850 34 H 3.957970 3.303872 3.918313 10.946903 2.197093 35 H 2.795679 5.325164 7.103164 9.321148 2.823316 36 H 4.062470 5.509097 6.830696 11.069847 2.769258 37 H 3.273248 6.411136 7.882494 10.185886 3.500098 38 H 3.756152 2.001382 4.092849 9.610890 1.934247 39 H 5.236986 3.572336 4.858630 11.445100 2.706873 40 H 7.574279 5.905841 5.351398 15.008543 4.727034 41 H 7.550150 5.245223 5.600184 13.917832 4.710083 42 H 6.351553 3.227485 2.150391 12.850317 3.920032 43 H 3.354874 7.336285 8.706466 7.738165 5.801574 44 H 7.157106 2.100975 2.148626 11.960650 4.924213 45 H 4.091558 8.405255 10.096647 5.634338 7.117418 46 H 2.458081 5.626190 7.795007 5.655193 4.718212 47 H 5.835734 9.765898 11.626248 3.488178 8.885243 48 H 4.848442 7.527388 9.715715 3.493030 7.128397 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863946 4.489798 17 C 3.555958 3.645978 1.394717 3.616387 4.904883 18 C 3.670941 4.385941 5.882258 4.290346 2.217115 19 C 4.451207 4.387505 2.448527 4.884607 5.827833 20 C 4.733974 4.805458 2.437880 4.682199 6.159808 21 C 4.826382 2.529662 3.451428 6.031447 5.402815 22 C 3.915480 4.530428 6.172731 4.771731 2.436427 23 C 5.072798 5.079143 2.793636 5.204050 6.524030 24 C 4.935869 5.490859 7.009853 5.344597 3.583562 25 C 5.611927 3.472436 4.080326 6.529029 6.168006 26 C 6.158711 6.669453 8.315892 6.586301 4.723242 27 C 5.211504 5.672424 6.991376 5.420259 4.117485 28 C 7.349473 7.778509 9.410140 7.667363 5.971329 29 C 6.572356 6.939338 8.257689 6.687223 5.502449 30 C 7.529362 7.897856 9.386769 7.713458 6.299076 31 C 8.909714 9.219994 10.687368 9.026555 7.716496 32 H 1.094018 2.828865 2.627414 2.153140 2.111453 33 H 2.842764 1.091827 3.461257 4.173570 2.617414 34 H 2.742322 1.089220 2.867183 4.223692 3.050073 35 H 2.163913 4.176491 3.550956 1.090368 2.747184 36 H 2.171226 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769855 3.749320 39 H 3.734435 3.886458 2.127910 3.601461 4.925730 40 H 5.168283 5.065817 3.424042 5.673244 6.472391 41 H 5.612472 5.716068 3.422344 5.377189 7.015081 42 H 4.980530 2.865937 3.743287 6.268889 5.552627 43 H 4.951117 5.401033 7.171640 5.816148 3.496374 44 H 6.468723 4.455440 4.879419 7.253232 7.020774 45 H 6.341728 6.891290 8.599832 6.866320 4.849558 46 H 4.559787 5.025080 6.126373 4.693624 3.710019 47 H 8.288344 8.705824 10.403393 8.627810 6.867905 48 H 7.036818 7.339157 8.491982 7.036361 6.134489 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789943 0.000000 19 C 1.383619 2.782381 7.983391 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487641 4.161116 6.813686 4.212245 4.793783 22 C 6.644311 7.271889 1.367388 7.998521 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888421 7.760679 1.475648 9.242652 9.133605 25 C 4.662729 4.193656 7.295971 5.277353 4.855283 26 C 9.112955 9.125329 2.510952 10.478904 10.492747 27 C 8.055395 7.514501 2.481609 9.363026 8.893296 28 C 10.298857 10.110880 3.780988 11.657804 11.491550 29 C 9.372027 8.678046 3.761300 10.661653 10.045534 30 C 10.417462 9.913669 4.270406 11.743416 11.291777 31 C 11.764011 11.132007 5.706261 13.075037 12.499813 32 H 2.754741 3.832053 4.311445 3.978485 4.800760 33 H 4.136267 4.474363 3.591156 5.461128 5.727016 34 H 2.925696 4.169655 4.659775 4.208703 5.169073 35 H 4.587821 3.832101 4.098130 5.611678 4.994789 36 H 3.412838 2.987125 5.353032 4.197497 3.843643 37 H 4.583990 4.616381 4.323892 5.549642 5.573302 38 H 4.000690 2.892915 4.896595 5.052335 4.206132 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151835 3.864705 8.638626 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383804 4.640789 7.060569 4.035263 5.154154 43 H 7.560146 8.308709 2.211071 8.903833 9.563799 44 H 5.548151 4.734375 8.026708 6.045162 5.287502 45 H 9.254178 9.528921 2.741251 10.620372 10.868865 46 H 7.274279 6.540497 2.666888 8.539891 7.911078 47 H 11.240571 11.147395 4.656992 12.607118 12.525800 48 H 9.695862 8.747329 4.628862 10.931721 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793710 8.833709 0.000000 24 C 7.811163 2.540007 9.774897 0.000000 25 C 2.087925 7.700474 5.339128 7.992460 0.000000 26 C 8.931708 3.037015 11.082746 1.399785 9.188750 27 C 7.878769 3.763272 9.707782 1.399728 7.698337 28 C 9.957232 4.417221 12.178449 2.421143 10.001374 29 C 9.021368 4.947063 10.936427 2.420534 8.646610 30 C 9.999454 5.212812 12.114630 2.794988 9.757129 31 C 11.228774 6.624933 13.385370 4.230868 10.833764 32 H 4.830909 4.224761 4.834280 5.692924 5.969448 33 H 3.244511 3.825844 6.113912 4.578364 3.881780 34 H 2.647959 4.482020 5.158034 5.913687 4.134851 35 H 6.334694 4.872575 5.753844 4.900587 6.506167 36 H 6.022777 5.793861 4.352259 6.403387 6.492631 37 H 6.910360 4.664217 5.962951 5.391203 7.550670 38 H 3.711067 5.643519 5.102301 5.563306 3.195960 39 H 4.619203 7.250470 3.371472 7.377848 4.220337 40 H 4.692908 8.503458 2.160548 9.962303 5.997872 41 H 5.606972 9.411278 2.142773 9.805368 5.342048 42 H 1.080417 6.904658 4.870589 8.178513 3.147410 43 H 7.598918 1.079762 9.802714 2.944432 8.502117 44 H 3.131663 8.541818 5.902459 8.587369 1.080221 45 H 9.148793 2.750430 11.338872 2.161118 9.630600 46 H 7.193355 4.020102 8.789906 2.144556 6.896531 47 H 10.856491 5.083092 13.175907 3.404638 10.961762 48 H 9.290630 5.885373 11.076351 3.404058 8.677652 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807953 6.138679 8.075132 7.516945 8.387214 33 H 5.718901 4.781640 6.787735 6.016379 6.916934 34 H 6.978604 6.316678 8.182736 7.624172 8.468797 35 H 6.199219 4.730702 7.145877 5.910421 7.024119 36 H 7.666236 6.397463 8.729696 7.633949 8.718049 37 H 6.498488 5.637273 7.608756 6.883690 7.779333 38 H 6.920285 5.144995 7.755588 6.216031 7.451785 39 H 8.770521 6.954156 9.648411 8.025151 9.319316 40 H 11.140760 10.190197 12.368408 11.516021 12.542552 41 H 11.187056 9.438279 12.113411 10.512168 11.808690 42 H 9.231447 8.412726 10.340166 9.613951 10.515536 43 H 2.935198 4.300467 4.264967 5.302310 5.289524 44 H 9.786394 8.143355 10.491205 8.971785 10.120308 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229741 3.324490 0.000000 34 H 9.832260 2.600317 1.779572 0.000000 35 H 8.272775 3.058828 4.255712 4.717504 0.000000 36 H 10.003938 2.497819 4.736510 4.539455 1.776682 37 H 9.097625 2.479704 4.891962 4.857302 1.774825 38 H 8.616289 4.034446 2.553444 3.474545 3.463090 39 H 10.468849 4.281071 4.507419 4.623640 3.497837 40 H 13.900821 4.514715 6.141009 4.682633 6.493139 41 H 12.953334 5.773580 6.576042 6.170922 5.545561 42 H 11.793729 4.750616 3.640970 2.545055 6.731804 43 H 6.630667 5.161705 4.657644 5.256098 5.930993 44 H 11.101016 6.907146 4.770757 5.186336 7.115283 45 H 4.585072 6.837357 5.980196 7.034258 6.637921 46 H 4.601958 5.569620 4.236478 5.782427 3.917456 47 H 2.672986 8.953383 7.704779 9.042254 8.149773 48 H 2.675109 8.045884 6.466964 8.128967 6.150957 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805640 0.000000 39 H 3.106214 4.656187 2.418280 0.000000 40 H 5.015889 6.213985 6.027252 4.947688 0.000000 41 H 4.496407 6.265190 4.757434 2.498574 4.295687 42 H 6.249198 7.040894 4.525799 5.268866 4.283317 43 H 6.834163 5.632785 6.630873 8.308566 9.340947 44 H 7.179359 8.307597 3.721485 4.599625 6.795812 45 H 7.954301 6.668932 7.476479 9.284418 11.194592 46 H 5.593603 5.068820 4.187069 5.924868 9.419190 47 H 9.702661 8.500435 8.802352 10.710315 13.280700 48 H 7.897319 7.324997 6.270144 7.989285 11.843315 41 42 43 44 45 41 H 0.000000 42 H 6.057141 0.000000 43 H 10.454123 7.573254 0.000000 44 H 5.576983 4.162660 9.346188 0.000000 45 H 11.632311 9.326141 2.300815 10.309624 0.000000 46 H 8.412647 7.795493 4.762590 7.312947 4.292191 47 H 13.167651 11.193258 4.724834 11.461016 2.458080 48 H 10.446755 9.977083 6.318494 8.879684 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832804 0.0629479 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0783165081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0361329531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3417 3117. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000076 -0.000001467 -0.000000950 2 9 0.000000042 -0.000000975 -0.000000433 3 9 0.000000040 0.000000754 -0.000000364 4 8 -0.000000052 0.000000676 0.000000206 5 7 -0.000000092 -0.000000359 0.000001229 6 7 -0.000000120 -0.000000154 -0.000000544 7 7 0.000000127 0.000000244 0.000001525 8 7 0.000000051 -0.000000385 0.000002114 9 7 -0.000000009 0.000000914 0.000000505 10 6 0.000000036 0.000000091 -0.000000113 11 6 0.000000019 -0.000000086 -0.000000802 12 6 -0.000000038 -0.000000528 0.000000435 13 6 -0.000000015 0.000000221 -0.000000124 14 6 0.000000025 0.000000448 -0.000001341 15 6 0.000000051 -0.000000521 -0.000000738 16 6 -0.000000038 -0.000000335 -0.000000306 17 6 -0.000000026 0.000000979 -0.000000059 18 6 -0.000000043 -0.000000603 -0.000000514 19 6 0.000000065 -0.000000119 -0.000000389 20 6 -0.000000048 0.000001096 -0.000000115 21 6 -0.000000038 -0.000000731 0.000001465 22 6 0.000000013 -0.000001338 -0.000000587 23 6 -0.000000086 0.000000560 -0.000000338 24 6 0.000000103 -0.000000324 -0.000000286 25 6 -0.000000048 0.000000128 0.000002103 26 6 0.000000147 -0.000000593 -0.000000384 27 6 0.000000016 0.000000431 -0.000000128 28 6 -0.000000063 -0.000000291 -0.000000334 29 6 0.000000232 0.000000676 0.000000279 30 6 0.000000090 0.000000384 0.000000043 31 6 -0.000000293 0.000000557 0.000000462 32 1 0.000000009 -0.000000590 -0.000000980 33 1 0.000000054 -0.000000611 0.000000643 34 1 0.000000010 -0.000001079 0.000000314 35 1 -0.000000033 0.000000899 -0.000001106 36 1 -0.000000023 0.000000718 -0.000001410 37 1 -0.000000011 0.000000314 -0.000001881 38 1 -0.000000002 0.000000742 0.000000726 39 1 -0.000000026 0.000001399 0.000000096 40 1 0.000000011 -0.000000572 -0.000000566 41 1 -0.000000037 0.000001691 -0.000000044 42 1 0.000000025 -0.000001230 0.000001256 43 1 0.000000046 -0.000001771 -0.000000703 44 1 -0.000000010 0.000000632 0.000002486 45 1 0.000000000 -0.000001150 -0.000000586 46 1 -0.000000050 0.000000667 0.000000032 47 1 -0.000000044 -0.000000610 -0.000000241 48 1 -0.000000043 0.000001203 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002486 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000080 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 25 26 34 37 DE= -2.73D-11 DEPred=-3.72D-12 R= 7.33D+00 Trust test= 7.33D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00202 0.00253 0.00305 0.00419 0.00525 Eigenvalues --- 0.00617 0.01015 0.01197 0.01505 0.01619 Eigenvalues --- 0.01723 0.01804 0.01927 0.02053 0.02106 Eigenvalues --- 0.02151 0.02158 0.02170 0.02191 0.02208 Eigenvalues --- 0.02209 0.02215 0.02220 0.02246 0.02256 Eigenvalues --- 0.02277 0.02285 0.02304 0.02324 0.02485 Eigenvalues --- 0.02508 0.02788 0.02968 0.03854 0.04437 Eigenvalues --- 0.04762 0.05059 0.05153 0.05596 0.05637 Eigenvalues --- 0.05690 0.05820 0.06336 0.06852 0.06922 Eigenvalues --- 0.07897 0.08082 0.08469 0.09314 0.12120 Eigenvalues --- 0.14222 0.14841 0.15431 0.15905 0.15929 Eigenvalues --- 0.15991 0.16000 0.16004 0.16007 0.16011 Eigenvalues --- 0.16033 0.16066 0.16100 0.16303 0.17099 Eigenvalues --- 0.17576 0.18980 0.20392 0.21854 0.22135 Eigenvalues --- 0.22687 0.22890 0.23203 0.23804 0.24032 Eigenvalues --- 0.24236 0.24703 0.24820 0.24850 0.24997 Eigenvalues --- 0.25329 0.25562 0.25897 0.26502 0.27113 Eigenvalues --- 0.27928 0.29197 0.29485 0.30994 0.31419 Eigenvalues --- 0.32240 0.32656 0.33393 0.34145 0.34516 Eigenvalues --- 0.34549 0.34663 0.34818 0.34973 0.35223 Eigenvalues --- 0.35384 0.35486 0.35512 0.35544 0.35635 Eigenvalues --- 0.35668 0.35729 0.36009 0.36086 0.36343 Eigenvalues --- 0.36977 0.40085 0.41031 0.42082 0.42379 Eigenvalues --- 0.42934 0.43391 0.44737 0.45737 0.46328 Eigenvalues --- 0.46727 0.46893 0.47278 0.47596 0.47843 Eigenvalues --- 0.48022 0.49170 0.49588 0.50122 0.52023 Eigenvalues --- 0.52893 0.53458 0.54877 0.56125 0.61131 Eigenvalues --- 0.63412 0.65303 1.27940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.74760053D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01746986D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 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0.00000 -0.00001 -0.00001 0.02637 D103 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01006 D104 -3.11709 -0.00000 0.00000 -0.00001 -0.00001 -3.11710 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00903 -0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00001 0.00001 -0.00834 D108 3.13440 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 0.00000 0.00000 0.00001 0.00001 3.12248 D112 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00001 0.00001 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000480 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-9.490840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749451 -1.719701 2.594762 2 9 0 -3.548507 -0.954872 1.778518 3 9 0 -6.994534 -0.945070 -1.383008 4 8 0 -0.814694 0.222595 -1.278022 5 7 0 -2.097954 2.014380 0.698594 6 7 0 1.549812 -1.063093 0.252810 7 7 0 -1.832680 2.723074 -0.422893 8 7 0 -3.638113 3.568460 0.633429 9 7 0 8.612150 1.019677 -1.665192 10 6 0 -1.509666 -0.228788 -0.144026 11 6 0 -0.881544 -1.592053 0.276918 12 6 0 -1.347341 0.810972 0.992401 13 6 0 -2.997376 -0.431839 -0.467397 14 6 0 -0.813226 -2.562897 -0.906256 15 6 0 0.483071 -1.423737 0.893558 16 6 0 -3.942581 -0.781218 0.494749 17 6 0 -3.470309 -0.266406 -1.769012 18 6 0 2.649739 -0.992354 1.080791 19 6 0 -5.287168 -0.959107 0.221172 20 6 0 -4.810821 -0.435665 -2.096710 21 6 0 -3.181649 2.524964 1.303433 22 6 0 2.404300 -1.311076 2.387667 23 6 0 -5.698478 -0.778906 -1.090284 24 6 0 3.943157 -0.575761 0.505414 25 6 0 -2.782839 3.642519 -0.414547 26 6 0 5.141573 -0.713907 1.215423 27 6 0 3.975171 -0.026306 -0.781565 28 6 0 6.343812 -0.303427 0.662350 29 6 0 5.172809 0.385562 -1.344667 30 6 0 6.363286 0.250375 -0.622611 31 6 0 7.607155 0.675816 -1.200145 32 1 0 -1.539511 -2.010883 1.044079 33 1 0 -0.290331 1.069765 1.080957 34 1 0 -1.705032 0.422701 1.945137 35 1 0 -0.146064 -2.170473 -1.674241 36 1 0 -1.805645 -2.709197 -1.339328 37 1 0 -0.434466 -3.531939 -0.572770 38 1 0 -0.993018 1.173792 -1.371691 39 1 0 -2.753567 -0.004763 -2.537702 40 1 0 -5.985371 -1.226444 1.003844 41 1 0 -5.166836 -0.304911 -3.111214 42 1 0 -3.589787 2.111637 2.214413 43 1 0 3.087498 -1.316027 3.223791 44 1 0 -2.853458 4.391723 -1.189521 45 1 0 5.144361 -1.157783 2.205060 46 1 0 3.046714 0.073213 -1.331525 47 1 0 7.268780 -0.414782 1.216663 48 1 0 5.191325 0.812979 -2.340828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441133 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606248 4.266451 6.290063 0.000000 5 N 5.064240 3.476607 6.088342 2.960449 0.000000 6 N 2.560556 5.322814 8.700326 3.096341 4.793303 7 N 5.959185 4.617094 6.404829 2.831949 1.352905 8 N 7.145782 4.666883 5.975243 4.777045 2.188951 9 N 9.352723 12.792168 15.732401 9.468401 11.012867 10 C 3.850635 2.894866 5.668502 1.404521 2.467365 11 C 2.837048 3.126259 6.367306 2.390660 3.829337 12 C 3.656282 2.929388 6.373150 2.405145 1.448424 13 C 5.007406 2.370958 4.132678 2.418574 2.855255 14 C 3.925566 4.156383 6.407279 2.810192 5.017722 15 C 1.747183 4.154107 7.831120 3.018338 4.303527 16 C 5.225511 1.354072 3.587093 3.732833 3.355529 17 C 6.241872 3.614563 3.609674 2.744537 3.629659 18 C 2.536185 6.237506 9.954122 4.363759 5.632682 19 C 6.530942 2.334156 2.342795 4.862821 4.386415 20 C 7.387508 4.108576 2.353183 4.131899 4.601749 21 C 5.927753 3.531225 5.813449 4.191335 1.341984 22 C 1.717087 5.994486 10.133609 5.113839 5.846530 23 C 7.486017 3.589340 1.339051 4.988948 4.895539 24 C 3.984185 7.608518 11.105657 5.143458 6.575801 25 C 7.091292 5.150901 6.302560 4.039191 2.087819 26 C 4.712211 8.711637 12.413314 6.524677 7.753799 27 C 4.967136 8.001374 11.024531 4.821952 6.575569 28 C 6.085797 9.976381 13.509503 7.435452 8.754253 29 C 6.286281 9.360150 12.239947 5.990091 7.726057 30 C 6.763714 10.269454 13.432745 7.207893 8.743562 31 C 8.195604 11.661062 14.692516 8.434394 9.979283 32 H 2.780063 2.385503 6.064980 3.302414 4.078475 33 H 3.339742 3.898905 7.421389 2.560749 2.075089 34 H 3.322106 2.307351 6.397356 3.349850 2.059538 35 H 4.385149 4.997584 6.963331 2.516114 5.191648 36 H 4.794234 3.979471 5.480750 3.095343 5.152742 37 H 3.836551 4.676225 7.098089 3.839072 5.928339 38 H 5.209726 4.580999 6.364581 0.972290 2.492700 39 H 6.446265 4.490478 4.494808 2.323298 3.870449 40 H 6.937733 2.571415 2.606654 5.834598 5.070318 41 H 8.340398 5.191427 2.595570 4.751842 5.414036 42 H 5.801104 3.097610 5.820412 4.844247 2.129021 43 H 2.454607 6.801163 11.090878 6.153111 6.660116 44 H 8.040600 6.154545 6.757758 4.641769 3.128502 45 H 4.447792 8.705691 12.659867 7.039008 8.048800 46 H 4.889549 7.363849 10.092880 3.864667 5.861495 47 H 6.789965 10.845325 14.507985 8.483646 9.690455 48 H 7.106670 9.822371 12.349223 6.127835 7.988431 6 7 8 9 10 6 N 0.000000 7 N 5.121805 0.000000 8 N 6.964964 2.256121 0.000000 9 N 7.608764 10.655484 12.721985 0.000000 10 C 3.195927 2.982548 4.421970 10.311341 0.000000 11 C 2.488347 4.473781 5.861457 10.036092 1.558918 12 C 3.528826 2.427910 3.602810 10.310084 1.548844 13 C 4.646945 3.363328 4.198185 11.761067 1.535929 14 C 3.029322 5.405036 6.924172 10.111802 2.552271 15 C 1.295592 4.928670 6.478724 8.865631 2.544697 16 C 5.504941 4.192114 4.362527 12.865841 2.575324 17 C 5.470291 3.664813 4.528364 12.151156 2.546785 18 C 1.378549 6.013115 7.780633 6.865787 4.402711 19 C 6.837843 5.089868 4.836135 14.165627 3.864745 20 C 6.809666 4.652807 4.986173 13.508530 3.841015 21 C 6.030314 2.199810 1.321419 12.254481 3.531829 22 C 2.312847 6.490425 7.962286 7.771453 4.785389 23 C 7.377152 5.258676 5.110370 14.434663 4.329456 24 C 2.455484 6.715978 8.640985 5.390403 5.502312 25 C 6.431175 1.322215 1.354708 11.759643 4.084259 26 C 3.734876 7.945887 9.785718 4.831994 6.806057 27 C 2.833236 6.435749 8.537368 4.834920 5.525476 28 C 4.871063 8.785925 10.706595 3.509048 7.895120 29 C 4.216236 7.442480 9.574762 3.511966 6.817216 30 C 5.065678 8.563176 10.612037 2.595417 7.902026 31 C 6.467325 9.690504 11.755231 1.159536 9.222262 32 H 3.326909 4.964706 5.975102 10.935294 2.142043 33 H 2.936161 2.715480 4.201357 9.316545 2.161851 34 H 3.957975 3.303872 3.918313 10.946922 2.197091 35 H 2.795677 5.325162 7.103176 9.321129 2.823315 36 H 4.062468 5.509097 6.830717 11.069830 2.769256 37 H 3.273246 6.411135 7.882509 10.185865 3.500097 38 H 3.756148 2.001381 4.092856 9.610887 1.934248 39 H 5.236992 3.572330 4.858644 11.445098 2.706873 40 H 7.574279 5.905854 5.351442 15.008545 4.727035 41 H 7.550156 5.245222 5.600209 13.917829 4.710084 42 H 6.351557 3.227485 2.150390 12.850330 3.920042 43 H 3.354874 7.336266 8.706437 7.738181 5.801568 44 H 7.157103 2.100975 2.148626 11.960649 4.924221 45 H 4.091580 8.405135 10.096497 5.634336 7.117395 46 H 2.458054 5.626354 7.795173 5.655193 4.718258 47 H 5.835745 9.765800 11.626122 3.488180 8.885222 48 H 4.848425 7.527522 9.715856 3.493029 7.128428 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525242 2.529467 0.000000 14 C 1.532026 3.908091 3.082939 0.000000 15 C 1.506900 2.890347 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863944 4.489797 17 C 3.555963 3.645976 1.394717 3.616394 4.904886 18 C 3.670942 4.385938 5.882259 4.290348 2.217115 19 C 4.451208 4.387506 2.448527 4.884608 5.827833 20 C 4.733979 4.805456 2.437880 4.682207 6.159811 21 C 4.826391 2.529663 3.451446 6.031458 5.402815 22 C 3.915480 4.530416 6.172726 4.771736 2.436427 23 C 5.072801 5.079142 2.793636 5.204055 6.524031 24 C 4.935869 5.490861 7.009855 5.344595 3.583562 25 C 5.611933 3.472437 4.080345 6.529038 6.168003 26 C 6.158723 6.669408 8.315884 6.586343 4.723251 27 C 5.211490 5.672489 6.991392 5.420201 4.117477 28 C 7.349482 7.778474 9.410133 7.667393 5.971335 29 C 6.572343 6.939397 8.257704 6.687169 5.502442 30 C 7.529360 7.897867 9.386772 7.713448 6.299076 31 C 8.909711 9.220007 10.687370 9.026541 7.716495 32 H 1.094018 2.828863 2.627415 2.153141 2.111453 33 H 2.842761 1.091827 3.461258 4.173568 2.617408 34 H 2.742321 1.089221 2.867178 4.223690 3.050073 35 H 2.163913 4.176490 3.550957 1.090368 2.747184 36 H 2.171226 4.247187 2.714193 1.092635 3.446216 37 H 2.164487 4.705739 4.023708 1.092572 2.726995 38 H 3.221837 2.417874 2.722728 3.769854 3.749313 39 H 3.734441 3.886454 2.127910 3.601471 4.925734 40 H 5.168282 5.065818 3.424042 5.673242 6.472389 41 H 5.612477 5.716065 3.422344 5.377199 7.015085 42 H 4.980542 2.865939 3.743305 6.268903 5.552630 43 H 4.951116 5.401021 7.171635 5.816151 3.496374 44 H 6.468730 4.455440 4.879439 7.253242 7.020770 45 H 6.341754 6.891207 8.599819 6.866401 4.849577 46 H 4.559760 5.025201 6.126403 4.693513 3.710003 47 H 8.288358 8.705763 10.403379 8.627862 6.867914 48 H 7.036797 7.339249 8.492004 7.036275 6.134477 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621685 6.789946 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487668 4.161128 6.813676 4.212273 4.793798 22 C 6.644305 7.271888 1.367388 7.998516 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888422 7.760682 1.475648 9.242653 9.133608 25 C 4.662754 4.193672 7.295957 5.277382 4.855303 26 C 9.112944 9.125328 2.510954 10.478897 10.492749 27 C 8.055413 7.514510 2.481610 9.363040 8.893302 28 C 10.298848 10.110878 3.780990 11.657797 11.491550 29 C 9.372042 8.678054 3.761301 10.661665 10.045539 30 C 10.417465 9.913672 4.270408 11.743419 11.291779 31 C 11.764014 11.132007 5.706262 13.075040 12.499813 32 H 2.754739 3.832057 4.311446 3.978485 4.800764 33 H 4.136268 4.474364 3.591149 5.461129 5.727016 34 H 2.925692 4.169649 4.659776 4.208698 5.169065 35 H 4.587820 3.832108 4.098132 5.611679 4.994796 36 H 3.412835 2.987133 5.353034 4.197497 3.843651 37 H 4.583987 4.616388 4.323896 5.549642 5.573310 38 H 4.000698 2.892923 4.896585 5.052344 4.206140 39 H 3.348493 1.083079 6.577579 3.865397 2.147660 40 H 2.151834 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163606 8.896310 3.398124 1.083080 42 H 3.383832 4.640802 7.060563 4.035292 5.154169 43 H 7.560139 8.308707 2.211073 8.903827 9.563797 44 H 5.548178 4.734393 8.026692 6.045194 5.287526 45 H 9.254160 9.528921 2.741256 10.620361 10.868869 46 H 7.274310 6.540514 2.666888 8.539914 7.911088 47 H 11.240554 11.147390 4.656994 12.607106 12.525798 48 H 9.695886 8.747339 4.628862 10.931740 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862477 0.000000 23 C 4.793732 8.833706 0.000000 24 C 7.811158 2.540010 9.774899 0.000000 25 C 2.087925 7.700450 5.339154 7.992449 0.000000 26 C 8.931632 3.037010 11.082744 1.399785 9.188665 27 C 7.878849 3.763284 9.707791 1.399729 7.698421 28 C 9.957167 4.417220 12.178447 2.421144 10.001298 29 C 9.021444 4.947075 10.936434 2.420534 8.646689 30 C 9.999459 5.212819 12.114632 2.794989 9.757128 31 C 11.228782 6.624941 13.385371 4.230869 10.833765 32 H 4.830921 4.224761 4.834282 5.692924 5.969457 33 H 3.244505 3.825825 6.113913 4.578366 3.881777 34 H 2.647959 4.482012 5.158028 5.913694 4.134852 35 H 6.334702 4.872579 5.753848 4.900585 6.506173 36 H 6.022791 5.793865 4.352264 6.403385 6.492644 37 H 6.910371 4.664227 5.962956 5.391201 7.550678 38 H 3.711072 5.643502 5.102310 5.563298 3.195966 39 H 4.619209 7.250470 3.371472 7.377852 4.220345 40 H 4.692939 8.503452 2.160549 9.962303 5.997903 41 H 5.606983 9.411279 2.142773 9.805372 5.342064 42 H 1.080417 6.904641 4.870610 8.178510 3.147411 43 H 7.598894 1.079762 9.802710 2.944439 8.502091 44 H 3.131663 8.541792 5.902490 8.587356 1.080221 45 H 9.148661 2.750414 11.338871 2.161120 9.630459 46 H 7.193510 4.020118 8.789920 2.144556 6.896701 47 H 10.856385 5.083086 13.175902 3.404638 10.961642 48 H 9.290760 5.885388 11.076361 3.404059 8.677796 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786372 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455844 1.435881 32 H 6.807965 6.138667 8.075141 7.516934 8.387213 33 H 5.718842 4.781723 6.787691 6.016452 6.916948 34 H 6.978564 6.316741 8.182707 7.624231 8.468813 35 H 6.199262 4.730634 7.145909 5.910359 7.024106 36 H 7.666274 6.397408 8.729724 7.633897 8.718038 37 H 6.498549 5.637193 7.608801 6.883616 7.779319 38 H 6.920244 5.145035 7.755551 6.216065 7.451781 39 H 8.770522 6.954164 9.648411 8.025156 9.319317 40 H 11.140751 10.190211 12.368400 11.516035 12.542555 41 H 11.187062 9.438282 12.113414 10.512169 11.808692 42 H 9.231377 8.412804 10.340107 9.614025 10.515544 43 H 2.935185 4.300491 4.264964 5.302333 5.289538 44 H 9.786303 8.143438 10.491122 8.971865 10.120303 45 H 1.084627 3.401055 2.132736 3.870825 3.385914 46 H 3.390418 1.083693 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229758 3.324486 0.000000 34 H 9.832278 2.600315 1.779572 0.000000 35 H 8.272758 3.058828 4.255711 4.717503 0.000000 36 H 10.003923 2.497819 4.736508 4.539451 1.776682 37 H 9.097607 2.479704 4.891960 4.857301 1.774825 38 H 8.616286 4.034446 2.553444 3.474543 3.463087 39 H 10.468849 4.281076 4.507420 4.623634 3.497847 40 H 13.900824 4.514713 6.141009 4.682628 6.493137 41 H 12.953333 5.773586 6.576042 6.170914 5.545571 42 H 11.793740 4.750631 3.640965 2.545057 6.731815 43 H 6.630682 5.161703 4.657625 5.256090 5.930997 44 H 11.101014 6.907155 4.770754 5.186337 7.115290 45 H 4.585070 6.837382 5.980089 7.034179 6.638005 46 H 4.601957 5.569597 4.236633 5.782538 3.917322 47 H 2.672987 8.953397 7.704704 9.042199 8.149828 48 H 2.675109 8.045865 6.467079 8.129056 6.150857 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805638 0.000000 39 H 3.106223 4.656196 2.418285 0.000000 40 H 5.015887 6.213981 6.027261 4.947688 0.000000 41 H 4.496418 6.265201 4.757442 2.498574 4.295687 42 H 6.249215 7.040909 4.525804 5.268872 4.283350 43 H 6.834166 5.632794 6.630857 8.308565 9.340939 44 H 7.179374 8.307606 3.721492 4.599636 6.795846 45 H 7.954379 6.669052 7.476417 9.284423 11.194577 46 H 5.593501 5.068673 4.187162 5.924880 9.419215 47 H 9.702712 8.500514 8.802298 10.710313 13.280685 48 H 7.897234 7.324879 6.270209 7.989291 11.843336 41 42 43 44 45 41 H 0.000000 42 H 6.057152 0.000000 43 H 10.454122 7.573233 0.000000 44 H 5.577005 4.162660 9.346159 0.000000 45 H 11.632323 9.326014 2.300769 10.309477 0.000000 46 H 8.412650 7.795640 4.762621 7.313120 4.292191 47 H 13.167655 11.193157 4.724820 11.460886 2.458076 48 H 10.446754 9.977207 6.318524 8.879834 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483002 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832794 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0774047877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0352213240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000004 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2410 763. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 -0.000001465 -0.000001035 2 9 0.000000085 -0.000000920 -0.000000475 3 9 0.000000143 0.000000769 -0.000000328 4 8 -0.000000074 0.000000845 0.000000213 5 7 -0.000000000 -0.000000264 0.000001136 6 7 0.000000133 -0.000000403 -0.000000693 7 7 0.000000256 0.000000264 0.000001533 8 7 -0.000000424 -0.000000541 0.000002068 9 7 -0.000000009 0.000000921 0.000000527 10 6 -0.000000115 0.000000040 -0.000000116 11 6 -0.000000011 -0.000000279 -0.000000946 12 6 -0.000000263 -0.000000527 0.000000464 13 6 0.000000227 0.000000347 -0.000000202 14 6 0.000000022 0.000000479 -0.000001300 15 6 -0.000000261 -0.000000497 -0.000000353 16 6 -0.000000152 -0.000000357 -0.000000295 17 6 0.000000158 0.000000957 0.000000177 18 6 -0.000000059 -0.000000414 -0.000000434 19 6 0.000000244 -0.000000126 -0.000000213 20 6 -0.000000073 0.000001068 -0.000000127 21 6 -0.000000012 -0.000000508 0.000001523 22 6 -0.000000010 -0.000001289 -0.000000700 23 6 -0.000000295 0.000000537 -0.000000459 24 6 0.000000172 -0.000000341 -0.000000263 25 6 0.000000160 0.000000003 0.000002233 26 6 -0.000000051 -0.000000590 -0.000000392 27 6 0.000000040 0.000000313 0.000000064 28 6 0.000000025 -0.000000461 -0.000000162 29 6 -0.000000026 0.000000842 0.000000058 30 6 -0.000000141 0.000000333 0.000000176 31 6 0.000000115 0.000000673 0.000000233 32 1 0.000000097 -0.000000616 -0.000001033 33 1 0.000000001 -0.000000671 0.000000565 34 1 0.000000043 -0.000000968 0.000000327 35 1 -0.000000057 0.000000881 -0.000001089 36 1 -0.000000030 0.000000698 -0.000001437 37 1 -0.000000006 0.000000285 -0.000001862 38 1 -0.000000146 0.000000655 0.000000676 39 1 -0.000000009 0.000001439 0.000000021 40 1 -0.000000028 -0.000000555 -0.000000618 41 1 -0.000000025 0.000001690 -0.000000065 42 1 0.000000157 -0.000001221 0.000001268 43 1 0.000000027 -0.000001797 -0.000000721 44 1 0.000000007 0.000000620 0.000002464 45 1 0.000000023 -0.000001257 -0.000000650 46 1 -0.000000054 0.000000802 0.000000075 47 1 0.000000010 -0.000000694 -0.000000303 48 1 -0.000000006 0.000001301 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002464 RMS 0.000000709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000086 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 25 26 34 38 DE= 4.68D-11 DEPred=-9.49D-11 R=-4.94D-01 Trust test=-4.94D-01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00187 0.00249 0.00336 0.00364 0.00504 Eigenvalues --- 0.00589 0.01002 0.01197 0.01505 0.01617 Eigenvalues --- 0.01729 0.01808 0.01922 0.02051 0.02106 Eigenvalues --- 0.02150 0.02157 0.02171 0.02192 0.02209 Eigenvalues --- 0.02210 0.02216 0.02221 0.02246 0.02259 Eigenvalues --- 0.02277 0.02285 0.02310 0.02322 0.02490 Eigenvalues --- 0.02510 0.02792 0.02969 0.03852 0.04504 Eigenvalues --- 0.04773 0.05048 0.05141 0.05589 0.05634 Eigenvalues --- 0.05692 0.05835 0.06372 0.06934 0.07100 Eigenvalues --- 0.07901 0.08098 0.08456 0.09316 0.12185 Eigenvalues --- 0.14184 0.14870 0.15404 0.15905 0.15943 Eigenvalues --- 0.15992 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16032 0.16072 0.16101 0.16331 0.17071 Eigenvalues --- 0.17592 0.18989 0.20512 0.21865 0.22111 Eigenvalues --- 0.22704 0.22875 0.23201 0.23824 0.24020 Eigenvalues --- 0.24247 0.24678 0.24810 0.24851 0.25000 Eigenvalues --- 0.25308 0.25579 0.25902 0.26559 0.27108 Eigenvalues --- 0.27959 0.29040 0.29483 0.30988 0.31425 Eigenvalues --- 0.32392 0.32630 0.33364 0.34135 0.34516 Eigenvalues --- 0.34554 0.34664 0.34824 0.34979 0.35188 Eigenvalues --- 0.35407 0.35485 0.35506 0.35543 0.35635 Eigenvalues --- 0.35671 0.35734 0.36011 0.36093 0.36330 Eigenvalues --- 0.37016 0.40085 0.41017 0.42046 0.42399 Eigenvalues --- 0.42906 0.43397 0.44656 0.45750 0.46397 Eigenvalues --- 0.46719 0.46920 0.47301 0.47579 0.47838 Eigenvalues --- 0.47986 0.49237 0.49624 0.50025 0.52053 Eigenvalues --- 0.52905 0.53438 0.54856 0.56148 0.61171 Eigenvalues --- 0.63312 0.65154 1.27992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.16223267D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67614 0.32386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 -0.00000 0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 -0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 -0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 -0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 0.00000 -0.00000 0.00000 2.00299 A46 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 -0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 -0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 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0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.260071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719688 2.594770 2 9 0 -3.548508 -0.954858 1.778521 3 9 0 -6.994528 -0.945076 -1.383012 4 8 0 -0.814691 0.222600 -1.278017 5 7 0 -2.097961 2.014385 0.698593 6 7 0 1.549815 -1.063089 0.252814 7 7 0 -1.832690 2.723078 -0.422896 8 7 0 -3.638149 3.568438 0.633405 9 7 0 8.612158 1.019663 -1.665194 10 6 0 -1.509664 -0.228782 -0.144022 11 6 0 -0.881542 -1.592046 0.276927 12 6 0 -1.347343 0.810983 0.992403 13 6 0 -2.997372 -0.431835 -0.467395 14 6 0 -0.813224 -2.562894 -0.906243 15 6 0 0.483074 -1.423728 0.893566 16 6 0 -3.942580 -0.781212 0.494751 17 6 0 -3.470303 -0.266408 -1.769011 18 6 0 2.649743 -0.992350 1.080793 19 6 0 -5.287165 -0.959103 0.221171 20 6 0 -4.810813 -0.435671 -2.096712 21 6 0 -3.181671 2.524954 1.303419 22 6 0 2.404306 -1.311067 2.387671 23 6 0 -5.698473 -0.778909 -1.090286 24 6 0 3.943162 -0.575761 0.505413 25 6 0 -2.782865 3.642506 -0.414563 26 6 0 5.141583 -0.713953 1.215404 27 6 0 3.975170 -0.026265 -0.781548 28 6 0 6.343823 -0.303476 0.662330 29 6 0 5.172809 0.385601 -1.344651 30 6 0 6.363292 0.250368 -0.622613 31 6 0 7.607162 0.675805 -1.200148 32 1 0 -1.539508 -2.010873 1.044090 33 1 0 -0.290334 1.069780 1.080955 34 1 0 -1.705030 0.422714 1.945141 35 1 0 -0.146062 -2.170474 -1.674230 36 1 0 -1.805643 -2.709196 -1.339315 37 1 0 -0.434465 -3.531935 -0.572752 38 1 0 -0.993023 1.173795 -1.371692 39 1 0 -2.753560 -0.004766 -2.537701 40 1 0 -5.985370 -1.226438 1.003843 41 1 0 -5.166826 -0.304921 -3.111217 42 1 0 -3.589808 2.111625 2.214398 43 1 0 3.087506 -1.316015 3.223793 44 1 0 -2.853490 4.391705 -1.189542 45 1 0 5.144374 -1.157864 2.205025 46 1 0 3.046708 0.073288 -1.331494 47 1 0 7.268796 -0.414867 1.216627 48 1 0 5.191320 0.813050 -2.340798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606248 4.266449 6.290062 0.000000 5 N 5.064245 3.476598 6.088338 2.960450 0.000000 6 N 2.560556 5.322817 8.700324 3.096341 4.793312 7 N 5.959191 4.617086 6.404823 2.831950 1.352905 8 N 7.145789 4.666854 5.975201 4.777036 2.188951 9 N 9.352722 12.792173 15.732402 9.468405 11.012884 10 C 3.850637 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367304 2.390661 3.829337 12 C 3.656287 2.929386 6.373150 2.405145 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855252 14 C 3.925565 4.156382 6.407274 2.810196 5.017722 15 C 1.747183 4.154110 7.831120 3.018338 4.303531 16 C 5.225517 1.354072 3.587092 3.732832 3.355523 17 C 6.241873 3.614563 3.609674 2.744536 3.629657 18 C 2.536185 6.237511 9.954122 4.363759 5.632693 19 C 6.530947 2.334156 2.342795 4.862819 4.386409 20 C 7.387510 4.108576 2.353183 4.131898 4.601747 21 C 5.927760 3.531201 5.813424 4.191329 1.341984 22 C 1.717087 5.994493 10.133611 5.113839 5.846540 23 C 7.486021 3.589340 1.339051 4.988947 4.895536 24 C 3.984185 7.608523 11.105656 5.143459 6.575815 25 C 7.091298 5.150881 6.302531 4.039185 2.087819 26 C 4.712210 8.711648 12.413314 6.524682 7.753833 27 C 4.967134 8.001372 11.024529 4.821948 6.575560 28 C 6.085796 9.976391 13.509503 7.435457 8.754286 29 C 6.286280 9.360149 12.239945 5.990089 7.726052 30 C 6.763713 10.269459 13.432745 7.207896 8.743577 31 C 8.195602 11.661067 14.692516 8.434397 9.979299 32 H 2.780064 2.385506 6.064981 3.302415 4.078473 33 H 3.339750 3.898904 7.421388 2.560745 2.075090 34 H 3.322109 2.307353 6.397362 3.349850 2.059537 35 H 4.385148 4.997584 6.963324 2.516119 5.191651 36 H 4.794234 3.979470 5.480744 3.095347 5.152740 37 H 3.836549 4.676225 7.098083 3.839076 5.928339 38 H 5.209731 4.580994 6.364574 0.972290 2.492701 39 H 6.446266 4.490478 4.494808 2.323298 3.870450 40 H 6.937740 2.571416 2.606653 5.834597 5.070312 41 H 8.340399 5.191427 2.595570 4.751840 5.414034 42 H 5.801109 3.097581 5.820386 4.844239 2.129021 43 H 2.454607 6.801171 11.090881 6.153111 6.660125 44 H 8.040607 6.154525 6.757725 4.641763 3.128502 45 H 4.447791 8.705706 12.659867 7.039014 8.048846 46 H 4.889547 7.363841 10.092876 3.864655 5.861462 47 H 6.789965 10.845339 14.507986 8.483653 9.690499 48 H 7.106669 9.822366 12.349221 6.127830 7.988412 6 7 8 9 10 6 N 0.000000 7 N 5.121815 0.000000 8 N 6.964974 2.256122 0.000000 9 N 7.608765 10.655504 12.722021 0.000000 10 C 3.195928 2.982548 4.421958 10.311346 0.000000 11 C 2.488347 4.473782 5.861446 10.036094 1.558918 12 C 3.528832 2.427909 3.602809 10.310093 1.548845 13 C 4.646944 3.363324 4.198159 11.761070 1.535929 14 C 3.029320 5.405038 6.924157 10.111803 2.552272 15 C 1.295592 4.928675 6.478725 8.865632 2.544698 16 C 5.504942 4.192107 4.362494 12.865845 2.575323 17 C 5.470288 3.664810 4.528335 12.151157 2.546784 18 C 1.378549 6.013127 7.780651 6.865787 4.402713 19 C 6.837843 5.089861 4.836095 14.165630 3.864744 20 C 6.809663 4.652804 4.986138 13.508529 3.841014 21 C 6.030322 2.199810 1.321419 12.254508 3.531819 22 C 2.312847 6.490435 7.962304 7.771450 4.785392 23 C 7.377151 5.258670 5.110330 14.434665 4.329455 24 C 2.455485 6.715993 8.641009 5.390403 5.502315 25 C 6.431185 1.322215 1.354708 11.759674 4.084251 26 C 3.734873 7.945923 9.785769 4.831993 6.806065 27 C 2.833241 6.435740 8.537365 4.834920 5.525473 28 C 4.871061 8.785961 10.706648 3.509047 7.895128 29 C 4.216241 7.442476 9.574765 3.511966 6.817215 30 C 5.065679 8.563194 10.612068 2.595417 7.902029 31 C 6.467326 9.690523 11.755264 1.159536 9.222266 32 H 3.326909 4.964705 5.975087 10.935295 2.142043 33 H 2.936170 2.715479 4.201364 9.316555 2.161850 34 H 3.957979 3.303872 3.918313 10.946928 2.197092 35 H 2.795675 5.325167 7.103165 9.321131 2.823316 36 H 4.062467 5.509097 6.830694 11.069831 2.769257 37 H 3.273243 6.411137 7.882493 10.185865 3.500098 38 H 3.756154 2.001382 4.092849 9.610900 1.934247 39 H 5.236989 3.572329 4.858621 11.445098 2.706873 40 H 7.574281 5.905846 5.351402 15.008549 4.727035 41 H 7.550152 5.245219 5.600175 13.917827 4.710083 42 H 6.351562 3.227485 2.150390 12.850354 3.920031 43 H 3.354874 7.336275 8.706458 7.738176 5.801571 44 H 7.157113 2.100975 2.148626 11.960685 4.924213 45 H 4.091573 8.405183 10.096565 5.634337 7.117404 46 H 2.458064 5.626319 7.795140 5.655193 4.718248 47 H 5.835741 9.765848 11.626191 3.488179 8.885232 48 H 4.848431 7.527501 9.715841 3.493030 7.128424 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863941 4.489798 17 C 3.555961 3.645976 1.394717 3.616391 4.904884 18 C 3.670941 4.385945 5.882260 4.290346 2.217115 19 C 4.451207 4.387505 2.448527 4.884604 5.827833 20 C 4.733977 4.805456 2.437880 4.682202 6.159810 21 C 4.826382 2.529662 3.451427 6.031446 5.402816 22 C 3.915480 4.530423 6.172729 4.771734 2.436427 23 C 5.072799 5.079143 2.793636 5.204050 6.524031 24 C 4.935869 5.490870 7.009856 5.344593 3.583562 25 C 5.611927 3.472435 4.080326 6.529030 6.168005 26 C 6.158719 6.669431 8.315888 6.586327 4.723248 27 C 5.211495 5.672480 6.991389 5.420217 4.117480 28 C 7.349479 7.778496 9.410137 7.667380 5.971333 29 C 6.572348 6.939391 8.257702 6.687183 5.502445 30 C 7.529360 7.897876 9.386774 7.713447 6.299076 31 C 8.909712 9.220016 10.687372 9.026541 7.716496 32 H 1.094018 2.828863 2.627416 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173571 2.617414 34 H 2.742322 1.089221 2.867182 4.223691 3.050075 35 H 2.163913 4.176493 3.550955 1.090368 2.747183 36 H 2.171226 4.247188 2.714191 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726995 38 H 3.221839 2.417875 2.722722 3.769856 3.749317 39 H 3.734440 3.886455 2.127910 3.601469 4.925733 40 H 5.168282 5.065818 3.424042 5.673239 6.472391 41 H 5.612475 5.716065 3.422344 5.377193 7.015083 42 H 4.980530 2.865937 3.743285 6.268887 5.552629 43 H 4.951116 5.401028 7.171638 5.816150 3.496374 44 H 6.468723 4.455439 4.879420 7.253233 7.020773 45 H 6.341746 6.891240 8.599824 6.866373 4.849570 46 H 4.559770 5.025174 6.126396 4.693546 3.710010 47 H 8.288353 8.705793 10.403386 8.627842 6.867911 48 H 7.036805 7.339234 8.492000 7.036299 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621688 6.789944 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161110 6.813690 4.212246 4.793777 22 C 6.644310 7.271888 1.367388 7.998520 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888425 7.760680 1.475648 9.242655 9.133606 25 C 4.662732 4.193651 7.295973 5.277356 4.855278 26 C 9.112951 9.125328 2.510954 10.478902 10.492747 27 C 8.055411 7.514507 2.481610 9.363038 8.893299 28 C 10.298854 10.110878 3.780990 11.657802 11.491549 29 C 9.372042 8.678051 3.761301 10.661664 10.045536 30 C 10.417468 9.913670 4.270408 11.743421 11.291778 31 C 11.764017 11.132007 5.706262 13.075042 12.499812 32 H 2.754740 3.832058 4.311445 3.978486 4.800764 33 H 4.136268 4.474362 3.591160 5.461128 5.727014 34 H 2.925696 4.169653 4.659781 4.208703 5.169071 35 H 4.587818 3.832104 4.098129 5.611675 4.994791 36 H 3.412831 2.987129 5.353032 4.197491 3.843646 37 H 4.583984 4.616385 4.323892 5.549638 5.573305 38 H 4.000693 2.892916 4.896592 5.052338 4.206134 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638629 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383805 4.640784 7.060575 4.035263 5.154148 43 H 7.560145 8.308708 2.211073 8.903833 9.563798 44 H 5.548155 4.734370 8.026708 6.045166 5.287497 45 H 9.254169 9.528920 2.741254 10.620367 10.868867 46 H 7.274303 6.540508 2.666888 8.539909 7.911084 47 H 11.240563 11.147391 4.656993 12.607112 12.525798 48 H 9.695883 8.747336 4.628862 10.931737 10.082736 21 22 23 24 25 21 C 0.000000 22 C 6.862492 0.000000 23 C 4.793707 8.833709 0.000000 24 C 7.811177 2.540009 9.774899 0.000000 25 C 2.087925 7.700465 5.339127 7.992470 0.000000 26 C 8.931675 3.037012 11.082745 1.399785 9.188711 27 C 7.878843 3.763280 9.707789 1.399729 7.698416 28 C 9.957211 4.417220 12.178448 2.421144 10.001346 29 C 9.021443 4.947071 10.936433 2.420534 8.646690 30 C 9.999482 5.212816 12.114632 2.794989 9.757155 31 C 11.228807 6.624938 13.385372 4.230869 10.833795 32 H 4.830908 4.224761 4.834283 5.692924 5.969447 33 H 3.244511 3.825836 6.113912 4.578377 3.881779 34 H 2.647959 4.482017 5.158033 5.913699 4.134851 35 H 6.334694 4.872576 5.753843 4.900582 6.506168 36 H 6.022774 5.793864 4.352258 6.403384 6.492630 37 H 6.910359 4.664223 5.962951 5.391198 7.550670 38 H 3.711068 5.643509 5.102304 5.563307 3.195961 39 H 4.619195 7.250469 3.371472 7.377849 4.220328 40 H 4.692911 8.503459 2.160548 9.962307 5.997877 41 H 5.606964 9.411278 2.142773 9.805369 5.342040 42 H 1.080417 6.904654 4.870584 8.178527 3.147410 43 H 7.598912 1.079762 9.802714 2.944437 8.502107 44 H 3.131663 8.541808 5.902459 8.587379 1.080221 45 H 9.148719 2.750419 11.338872 2.161119 9.630521 46 H 7.193479 4.020113 8.789916 2.144556 6.896667 47 H 10.856442 5.083088 13.175904 3.404638 10.961704 48 H 9.290743 5.885383 11.076358 3.404059 8.677779 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807960 6.138672 8.075138 7.516938 8.387213 33 H 5.718872 4.781710 6.787718 6.016444 6.916958 34 H 6.978584 6.316731 8.182725 7.624223 8.468818 35 H 6.199244 4.730652 7.145894 5.910375 7.024106 36 H 7.666260 6.397423 8.729712 7.633910 8.718037 37 H 6.498526 5.637215 7.608781 6.883635 7.779318 38 H 6.920263 5.145032 7.755571 6.216065 7.451792 39 H 8.770520 6.954160 9.648409 8.025153 9.319315 40 H 11.140758 10.190210 12.368407 11.516034 12.542558 41 H 11.187058 9.438278 12.113410 10.512166 11.808688 42 H 9.231417 8.412797 10.340148 9.614023 10.515565 43 H 2.935189 4.300483 4.264965 5.302326 5.289534 44 H 9.786353 8.143434 10.491174 8.971868 10.120334 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229768 3.324488 0.000000 34 H 9.832284 2.600315 1.779572 0.000000 35 H 8.272759 3.058828 4.255714 4.717505 0.000000 36 H 10.003924 2.497819 4.736510 4.539453 1.776682 37 H 9.097607 2.479704 4.891963 4.857301 1.774825 38 H 8.616298 4.034446 2.553442 3.474544 3.463092 39 H 10.468848 4.281077 4.507417 4.623638 3.497845 40 H 13.900828 4.514715 6.141010 4.682633 6.493134 41 H 12.953331 5.773586 6.576040 6.170919 5.545565 42 H 11.793762 4.750615 3.640970 2.545055 6.731804 43 H 6.630677 5.161704 4.657636 5.256095 5.930994 44 H 11.101048 6.907146 4.770756 5.186336 7.115285 45 H 4.585070 6.837373 5.980132 7.034210 6.637975 46 H 4.601957 5.569605 4.236597 5.782513 3.917361 47 H 2.672987 8.953392 7.704741 9.042225 8.149806 48 H 2.675109 8.045872 6.467058 8.129040 6.150885 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805641 0.000000 39 H 3.106222 4.656194 2.418279 0.000000 40 H 5.015882 6.213978 6.027255 4.947688 0.000000 41 H 4.496413 6.265195 4.757435 2.498573 4.295687 42 H 6.249194 7.040893 4.525799 5.268858 4.283319 43 H 6.834165 5.632791 6.630863 8.308564 9.340947 44 H 7.179359 8.307597 3.721486 4.599617 6.795817 45 H 7.954352 6.669011 7.476442 9.284420 11.194586 46 H 5.593531 5.068716 4.187142 5.924875 9.419210 47 H 9.702692 8.500483 8.802323 10.710312 13.280695 48 H 7.897258 7.324912 6.270200 7.989287 11.843333 41 42 43 44 45 41 H 0.000000 42 H 6.057133 0.000000 43 H 10.454122 7.573250 0.000000 44 H 5.576975 4.162660 9.346177 0.000000 45 H 11.632317 9.326070 2.300783 10.309541 0.000000 46 H 8.412646 7.795609 4.762611 7.313085 4.292191 47 H 13.167651 11.193212 4.724825 11.460954 2.458078 48 H 10.446751 9.977190 6.318514 8.879816 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832804 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779073781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357238397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 -0.000001434 -0.000000831 2 9 0.000000019 -0.000001000 -0.000000397 3 9 0.000000005 0.000000732 -0.000000367 4 8 0.000000004 0.000000644 0.000000190 5 7 0.000000156 -0.000000461 0.000001159 6 7 0.000000149 -0.000000080 -0.000000498 7 7 -0.000000191 0.000000189 0.000001540 8 7 0.000000072 -0.000000270 0.000001950 9 7 0.000000099 0.000000952 0.000000446 10 6 0.000000065 0.000000086 -0.000000051 11 6 0.000000009 -0.000000185 -0.000000813 12 6 0.000000016 -0.000000582 0.000000546 13 6 0.000000036 0.000000243 -0.000000129 14 6 -0.000000007 0.000000503 -0.000001327 15 6 -0.000000081 -0.000000541 -0.000000744 16 6 -0.000000015 -0.000000291 -0.000000264 17 6 -0.000000104 0.000000937 -0.000000157 18 6 0.000000154 -0.000000573 -0.000000540 19 6 -0.000000053 -0.000000150 -0.000000444 20 6 -0.000000007 0.000001135 -0.000000096 21 6 -0.000000036 -0.000000708 0.000001473 22 6 0.000000057 -0.000001295 -0.000000835 23 6 0.000000001 0.000000589 -0.000000318 24 6 -0.000000107 -0.000000267 -0.000000344 25 6 0.000000002 0.000000271 0.000002135 26 6 -0.000000114 -0.000000702 -0.000000421 27 6 -0.000000007 0.000000367 0.000000124 28 6 0.000000059 -0.000000315 -0.000000235 29 6 0.000000004 0.000000708 0.000000236 30 6 0.000000136 0.000000398 0.000000009 31 6 -0.000000328 0.000000549 0.000000490 32 1 -0.000000000 -0.000000586 -0.000001025 33 1 0.000000013 -0.000000602 0.000000646 34 1 0.000000030 -0.000001090 0.000000323 35 1 -0.000000014 0.000000908 -0.000001141 36 1 -0.000000025 0.000000714 -0.000001401 37 1 0.000000006 0.000000295 -0.000001866 38 1 -0.000000032 0.000000748 0.000000707 39 1 -0.000000029 0.000001366 0.000000094 40 1 0.000000016 -0.000000572 -0.000000528 41 1 -0.000000027 0.000001682 -0.000000024 42 1 0.000000016 -0.000001260 0.000001307 43 1 0.000000028 -0.000001779 -0.000000705 44 1 -0.000000018 0.000000621 0.000002514 45 1 0.000000044 -0.000001180 -0.000000640 46 1 0.000000027 0.000000690 0.000000051 47 1 0.000000009 -0.000000644 -0.000000236 48 1 -0.000000031 0.000001238 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002514 RMS 0.000000701 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 0.000000050 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 26 34 39 DE= -6.09D-11 DEPred=-3.26D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00173 0.00243 0.00326 0.00346 0.00501 Eigenvalues --- 0.00588 0.01007 0.01207 0.01505 0.01617 Eigenvalues --- 0.01735 0.01809 0.01920 0.02049 0.02106 Eigenvalues --- 0.02150 0.02159 0.02171 0.02191 0.02209 Eigenvalues --- 0.02210 0.02217 0.02222 0.02246 0.02264 Eigenvalues --- 0.02277 0.02285 0.02315 0.02323 0.02485 Eigenvalues --- 0.02507 0.02792 0.02962 0.03872 0.04473 Eigenvalues --- 0.04769 0.05088 0.05144 0.05606 0.05638 Eigenvalues --- 0.05692 0.05826 0.06330 0.06844 0.07066 Eigenvalues --- 0.07913 0.08086 0.08577 0.09303 0.12234 Eigenvalues --- 0.14138 0.14855 0.15404 0.15908 0.15950 Eigenvalues --- 0.15992 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16034 0.16070 0.16101 0.16337 0.17079 Eigenvalues --- 0.17585 0.18980 0.20369 0.21853 0.22094 Eigenvalues --- 0.22699 0.22848 0.23191 0.23803 0.24038 Eigenvalues --- 0.24225 0.24703 0.24799 0.24858 0.24997 Eigenvalues --- 0.25305 0.25592 0.25902 0.26656 0.27136 Eigenvalues --- 0.27978 0.29174 0.29472 0.31083 0.31424 Eigenvalues --- 0.32314 0.32676 0.33479 0.34176 0.34516 Eigenvalues --- 0.34556 0.34666 0.34821 0.34983 0.35173 Eigenvalues --- 0.35418 0.35486 0.35508 0.35544 0.35634 Eigenvalues --- 0.35682 0.35746 0.36011 0.36096 0.36350 Eigenvalues --- 0.37085 0.39966 0.41006 0.42037 0.42428 Eigenvalues --- 0.43003 0.43417 0.44647 0.45760 0.46413 Eigenvalues --- 0.46731 0.46881 0.47316 0.47598 0.47835 Eigenvalues --- 0.47978 0.49277 0.49662 0.50106 0.52088 Eigenvalues --- 0.52909 0.53457 0.54835 0.56158 0.61172 Eigenvalues --- 0.63390 0.65269 1.28001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.96213649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60704 0.39296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 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2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 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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 0.000011 0.000004 NO Predicted change in Energy=-1.002126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719700 2.594764 2 9 0 -3.548506 -0.954855 1.778522 3 9 0 -6.994531 -0.945071 -1.383005 4 8 0 -0.814692 0.222596 -1.278023 5 7 0 -2.097954 2.014383 0.698591 6 7 0 1.549813 -1.063093 0.252812 7 7 0 -1.832687 2.723074 -0.422900 8 7 0 -3.638132 3.568446 0.633415 9 7 0 8.612153 1.019677 -1.665187 10 6 0 -1.509664 -0.228785 -0.144026 11 6 0 -0.881543 -1.592050 0.276921 12 6 0 -1.347338 0.810979 0.992399 13 6 0 -2.997373 -0.431836 -0.467396 14 6 0 -0.813227 -2.562898 -0.906250 15 6 0 0.483072 -1.423735 0.893561 16 6 0 -3.942580 -0.781210 0.494752 17 6 0 -3.470306 -0.266410 -1.769012 18 6 0 2.649741 -0.992354 1.080792 19 6 0 -5.287166 -0.959099 0.221175 20 6 0 -4.810817 -0.435671 -2.096710 21 6 0 -3.181656 2.524959 1.303425 22 6 0 2.404303 -1.311077 2.387668 23 6 0 -5.698476 -0.778905 -1.090282 24 6 0 3.943159 -0.575762 0.505414 25 6 0 -2.782857 3.642509 -0.414560 26 6 0 5.141578 -0.713936 1.215412 27 6 0 3.975169 -0.026280 -0.781553 28 6 0 6.343817 -0.303456 0.662340 29 6 0 5.172808 0.385590 -1.344654 30 6 0 6.363288 0.250374 -0.622609 31 6 0 7.607157 0.675816 -1.200142 32 1 0 -1.539510 -2.010878 1.044084 33 1 0 -0.290328 1.069774 1.080949 34 1 0 -1.705024 0.422711 1.945137 35 1 0 -0.146064 -2.170477 -1.674236 36 1 0 -1.805646 -2.709198 -1.339322 37 1 0 -0.434467 -3.531939 -0.572760 38 1 0 -0.993025 1.173790 -1.371698 39 1 0 -2.753564 -0.004770 -2.537703 40 1 0 -5.985370 -1.226432 1.003848 41 1 0 -5.166832 -0.304921 -3.111215 42 1 0 -3.589789 2.111634 2.214408 43 1 0 3.087502 -1.316028 3.223790 44 1 0 -2.853483 4.391707 -1.189538 45 1 0 5.144368 -1.157835 2.205039 46 1 0 3.046710 0.073260 -1.331504 47 1 0 7.268788 -0.414832 1.216643 48 1 0 5.191321 0.813028 -2.340806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441137 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606251 4.266449 6.290062 0.000000 5 N 5.064246 3.476597 6.088339 2.960450 0.000000 6 N 2.560556 5.322815 8.700324 3.096342 4.793306 7 N 5.959194 4.617083 6.404820 2.831950 1.352905 8 N 7.145789 4.666858 5.975216 4.777041 2.188951 9 N 9.352722 12.792167 15.732402 9.468403 11.012869 10 C 3.850638 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367304 2.390661 3.829337 12 C 3.656289 2.929385 6.373151 2.405145 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855253 14 C 3.925564 4.156386 6.407276 2.810194 5.017722 15 C 1.747183 4.154109 7.831119 3.018339 4.303530 16 C 5.225514 1.354072 3.587092 3.732832 3.355523 17 C 6.241872 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237507 9.954121 4.363761 5.632687 19 C 6.530943 2.334156 2.342795 4.862820 4.386410 20 C 7.387508 4.108576 2.353183 4.131898 4.601749 21 C 5.927758 3.531205 5.813436 4.191332 1.341984 22 C 1.717087 5.994488 10.133609 5.113841 5.846537 23 C 7.486018 3.589340 1.339051 4.988947 4.895537 24 C 3.984185 7.608518 11.105656 5.143459 6.575806 25 C 7.091300 5.150882 6.302537 4.039188 2.087819 26 C 4.712210 8.711641 12.413313 6.524681 7.753815 27 C 4.967135 8.001370 11.024530 4.821949 6.575558 28 C 6.085796 9.976384 13.509502 7.435456 8.754267 29 C 6.286281 9.360146 12.239946 5.990089 7.726047 30 C 6.763713 10.269453 13.432745 7.207895 8.743565 31 C 8.195603 11.661061 14.692516 8.434395 9.979286 32 H 2.780063 2.385507 6.064978 3.302415 4.078474 33 H 3.339753 3.898904 7.421388 2.560745 2.075090 34 H 3.322108 2.307352 6.397362 3.349850 2.059537 35 H 4.385147 4.997587 6.963328 2.516117 5.191650 36 H 4.794233 3.979475 5.480747 3.095345 5.152742 37 H 3.836547 4.676229 7.098086 3.839075 5.928340 38 H 5.209735 4.580993 6.364572 0.972290 2.492701 39 H 6.446266 4.490478 4.494808 2.323298 3.870452 40 H 6.937736 2.571416 2.606653 5.834597 5.070312 41 H 8.340398 5.191427 2.595570 4.751840 5.414037 42 H 5.801105 3.097589 5.820403 4.844244 2.129021 43 H 2.454607 6.801165 11.090878 6.153114 6.660123 44 H 8.040609 6.154524 6.757730 4.641765 3.128502 45 H 4.447791 8.705697 12.659866 7.039013 8.048825 46 H 4.889548 7.363841 10.092878 3.864659 5.861469 47 H 6.789964 10.845330 14.507985 8.483651 9.690476 48 H 7.106669 9.822364 12.349222 6.127831 7.988412 6 7 8 9 10 6 N 0.000000 7 N 5.121811 0.000000 8 N 6.964968 2.256122 0.000000 9 N 7.608765 10.655493 12.722000 0.000000 10 C 3.195927 2.982547 4.421963 10.311342 0.000000 11 C 2.488347 4.473782 5.861450 10.036094 1.558918 12 C 3.528826 2.427910 3.602809 10.310082 1.548845 13 C 4.646944 3.363322 4.198168 11.761067 1.535929 14 C 3.029322 5.405037 6.924163 10.111806 2.552272 15 C 1.295592 4.928675 6.478724 8.865631 2.544698 16 C 5.504941 4.192104 4.362502 12.865841 2.575323 17 C 5.470289 3.664809 4.528349 12.151157 2.546785 18 C 1.378549 6.013124 7.780642 6.865787 4.402711 19 C 6.837843 5.089858 4.836106 14.165627 3.864745 20 C 6.809664 4.652802 4.986154 13.508530 3.841014 21 C 6.030315 2.199810 1.321419 12.254487 3.531824 22 C 2.312847 6.490436 7.962297 7.771451 4.785391 23 C 7.377151 5.258667 5.110344 14.434664 4.329455 24 C 2.455484 6.715987 8.640996 5.390403 5.502312 25 C 6.431181 1.322215 1.354708 11.759658 4.084253 26 C 3.734874 7.945909 9.785745 4.831993 6.806060 27 C 2.833239 6.435742 8.537362 4.834920 5.525472 28 C 4.871061 8.785946 10.706623 3.509047 7.895123 29 C 4.216239 7.442475 9.574758 3.511966 6.817213 30 C 5.065679 8.563185 10.612050 2.595417 7.902026 31 C 6.467325 9.690513 11.755244 1.159536 9.222262 32 H 3.326909 4.964705 5.975091 10.935295 2.142043 33 H 2.936162 2.715481 4.201362 9.316541 2.161850 34 H 3.957972 3.303872 3.918312 10.946915 2.197092 35 H 2.795678 5.325164 7.103170 9.321134 2.823316 36 H 4.062469 5.509096 6.830704 11.069834 2.769257 37 H 3.273246 6.411136 7.882499 10.185870 3.500098 38 H 3.756155 2.001382 4.092853 9.610896 1.934247 39 H 5.236991 3.572330 4.858634 11.445099 2.706873 40 H 7.574280 5.905843 5.351411 15.008545 4.727035 41 H 7.550153 5.245218 5.600192 13.917830 4.710083 42 H 6.351555 3.227485 2.150391 12.850331 3.920037 43 H 3.354874 7.336277 8.706451 7.738177 5.801571 44 H 7.157110 2.100975 2.148626 11.960670 4.924215 45 H 4.091576 8.405166 10.096536 5.634336 7.117400 46 H 2.458060 5.626330 7.795149 5.655193 4.718250 47 H 5.835743 9.765829 11.626159 3.488179 8.885227 48 H 4.848429 7.527505 9.715841 3.493030 7.128423 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863945 4.489797 17 C 3.555960 3.645977 1.394717 3.616391 4.904884 18 C 3.670942 4.385939 5.882259 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827832 20 C 4.733976 4.805457 2.437880 4.682203 6.159809 21 C 4.826385 2.529662 3.451436 6.031452 5.402814 22 C 3.915480 4.530420 6.172727 4.771734 2.436427 23 C 5.072799 5.079143 2.793636 5.204052 6.524030 24 C 4.935869 5.490862 7.009855 5.344596 3.583562 25 C 5.611929 3.472436 4.080330 6.529032 6.168006 26 C 6.158721 6.669417 8.315885 6.586335 4.723249 27 C 5.211493 5.672477 6.991389 5.420213 4.117479 28 C 7.349480 7.778481 9.410134 7.667387 5.971334 29 C 6.572346 6.939386 8.257701 6.687181 5.502444 30 C 7.529360 7.897866 9.386772 7.713450 6.299076 31 C 8.909712 9.220005 10.687370 9.026544 7.716495 32 H 1.094018 2.828865 2.627415 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617412 34 H 2.742322 1.089221 2.867182 4.223691 3.050072 35 H 2.163913 4.176491 3.550957 1.090368 2.747184 36 H 2.171226 4.247188 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726995 38 H 3.221839 2.417876 2.722721 3.769855 3.749319 39 H 3.734438 3.886456 2.127910 3.601467 4.925733 40 H 5.168283 5.065818 3.424042 5.673243 6.472390 41 H 5.612474 5.716066 3.422344 5.377193 7.015083 42 H 4.980534 2.865937 3.743296 6.268895 5.552626 43 H 4.951116 5.401025 7.171636 5.816150 3.496374 44 H 6.468725 4.455439 4.879423 7.253235 7.020774 45 H 6.341749 6.891224 8.599822 6.866385 4.849573 46 H 4.559766 5.025178 6.126398 4.693536 3.710007 47 H 8.288355 8.705776 10.403382 8.627852 6.867912 48 H 7.036802 7.339232 8.492000 7.036293 6.134480 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621686 6.789945 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487652 4.161121 6.813681 4.212256 4.793789 22 C 6.644307 7.271887 1.367388 7.998517 8.540137 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888422 7.760681 1.475648 9.242653 9.133607 25 C 4.662734 4.193658 7.295968 5.277359 4.855286 26 C 9.112947 9.125328 2.510954 10.478898 10.492748 27 C 8.055410 7.514508 2.481610 9.363037 8.893301 28 C 10.298849 10.110878 3.780990 11.657798 11.491550 29 C 9.372040 8.678053 3.761301 10.661663 10.045538 30 C 10.417465 9.913671 4.270408 11.743418 11.291779 31 C 11.764014 11.132007 5.706262 13.075039 12.499813 32 H 2.754740 3.832055 4.311446 3.978485 4.800762 33 H 4.136267 4.474362 3.591153 5.461128 5.727015 34 H 2.925696 4.169653 4.659773 4.208703 5.169071 35 H 4.587821 3.832106 4.098131 5.611679 4.994793 36 H 3.412836 2.987129 5.353034 4.197496 3.843647 37 H 4.583988 4.616385 4.323895 5.549641 5.573306 38 H 4.000692 2.892915 4.896594 5.052337 4.206132 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383818 4.640797 7.060564 4.035278 5.154164 43 H 7.560141 8.308707 2.211073 8.903829 9.563797 44 H 5.548156 4.734376 8.026705 6.045168 5.287504 45 H 9.254164 9.528920 2.741255 10.620363 10.868867 46 H 7.274304 6.540511 2.666888 8.539910 7.911086 47 H 11.240558 11.147390 4.656993 12.607108 12.525798 48 H 9.695882 8.747337 4.628862 10.931737 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862485 0.000000 23 C 4.793719 8.833707 0.000000 24 C 7.811164 2.540009 9.774898 0.000000 25 C 2.087925 7.700462 5.339133 7.992462 0.000000 26 C 8.931652 3.037011 11.082744 1.399785 9.188693 27 C 7.878839 3.763281 9.707789 1.399728 7.698416 28 C 9.957186 4.417220 12.178447 2.421144 10.001326 29 C 9.021435 4.947073 10.936433 2.420534 8.646687 30 C 9.999465 5.212817 12.114631 2.794989 9.757142 31 C 11.228787 6.624939 13.385371 4.230869 10.833780 32 H 4.830913 4.224761 4.834281 5.692924 5.969450 33 H 3.244509 3.825834 6.113912 4.578367 3.881779 34 H 2.647958 4.482011 5.158034 5.913689 4.134851 35 H 6.334698 4.872577 5.753846 4.900585 6.506170 36 H 6.022783 5.793864 4.352261 6.403386 6.492634 37 H 6.910364 4.664224 5.962953 5.391201 7.550672 38 H 3.711071 5.643512 5.102302 5.563307 3.195963 39 H 4.619206 7.250470 3.371472 7.377851 4.220336 40 H 4.692919 8.503454 2.160548 9.962303 5.997879 41 H 5.606977 9.411278 2.142773 9.805371 5.342049 42 H 1.080417 6.904644 4.870601 8.178512 3.147410 43 H 7.598903 1.079762 9.802711 2.944437 8.502105 44 H 3.131663 8.541807 5.902463 8.587372 1.080221 45 H 9.148691 2.750416 11.338871 2.161119 9.630498 46 H 7.193485 4.020115 8.789918 2.144556 6.896678 47 H 10.856412 5.083087 13.175902 3.404638 10.961679 48 H 9.290741 5.885385 11.076359 3.404059 8.677782 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807962 6.138670 8.075139 7.516937 8.387213 33 H 5.718855 4.781706 6.787700 6.016437 6.916945 34 H 6.978569 6.316726 8.182709 7.624217 8.468807 35 H 6.199253 4.730648 7.145902 5.910372 7.024109 36 H 7.666267 6.397419 8.729719 7.633908 8.718040 37 H 6.498537 5.637210 7.608792 6.883632 7.779323 38 H 6.920260 5.145036 7.755567 6.216067 7.451790 39 H 8.770522 6.954162 9.648411 8.025155 9.319317 40 H 11.140753 10.190209 12.368402 11.516033 12.542555 41 H 11.187060 9.438281 12.113413 10.512169 11.808691 42 H 9.231392 8.412791 10.340121 9.614013 10.515545 43 H 2.935187 4.300486 4.264964 5.302329 5.289535 44 H 9.786336 8.143436 10.491155 8.971866 10.120322 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229754 3.324489 0.000000 34 H 9.832272 2.600316 1.779572 0.000000 35 H 8.272762 3.058828 4.255711 4.717504 0.000000 36 H 10.003926 2.497819 4.736509 4.539454 1.776682 37 H 9.097611 2.479704 4.891961 4.857301 1.774825 38 H 8.616295 4.034446 2.553444 3.474544 3.463090 39 H 10.468849 4.281074 4.507418 4.623639 3.497844 40 H 13.900824 4.514714 6.141010 4.682633 6.493138 41 H 12.953333 5.773583 6.576040 6.170920 5.545567 42 H 11.793741 4.750621 3.640967 2.545055 6.731809 43 H 6.630679 5.161703 4.657634 5.256089 5.930995 44 H 11.101034 6.907147 4.770756 5.186336 7.115286 45 H 4.585070 6.837377 5.980112 7.034191 6.637989 46 H 4.601957 5.569602 4.236601 5.782515 3.917350 47 H 2.672987 8.953394 7.704720 9.042206 8.149817 48 H 2.675109 8.045869 6.467055 8.129037 6.150878 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805640 0.000000 39 H 3.106219 4.656192 2.418279 0.000000 40 H 5.015888 6.213982 6.027254 4.947688 0.000000 41 H 4.496412 6.265195 4.757434 2.498573 4.295687 42 H 6.249206 7.040900 4.525802 5.268871 4.283333 43 H 6.834165 5.632791 6.630868 8.308565 9.340941 44 H 7.179363 8.307600 3.721488 4.599624 6.795818 45 H 7.954364 6.669029 7.476437 9.284422 11.194580 46 H 5.593522 5.068703 4.187151 5.924878 9.419211 47 H 9.702702 8.500498 8.802317 10.710313 13.280689 48 H 7.897252 7.324904 6.270204 7.989290 11.843332 41 42 43 44 45 41 H 0.000000 42 H 6.057150 0.000000 43 H 10.454122 7.573238 0.000000 44 H 5.576983 4.162660 9.346177 0.000000 45 H 11.632319 9.326039 2.300777 10.309519 0.000000 46 H 8.412649 7.795613 4.762615 7.313099 4.292191 47 H 13.167653 11.193179 4.724823 11.460929 2.458077 48 H 10.446754 9.977186 6.318518 8.879821 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778885184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357050032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000088 -0.000001384 -0.000000935 2 9 0.000000016 -0.000000985 -0.000000461 3 9 -0.000000040 0.000000729 -0.000000382 4 8 -0.000000016 0.000000705 0.000000193 5 7 -0.000000068 -0.000000374 0.000001245 6 7 -0.000000067 -0.000000169 -0.000000622 7 7 0.000000017 0.000000210 0.000001618 8 7 -0.000000098 -0.000000451 0.000002079 9 7 -0.000000073 0.000000886 0.000000531 10 6 -0.000000097 0.000000055 -0.000000036 11 6 0.000000018 -0.000000194 -0.000000789 12 6 0.000000003 -0.000000531 0.000000523 13 6 -0.000000065 0.000000231 -0.000000165 14 6 -0.000000015 0.000000493 -0.000001328 15 6 0.000000005 -0.000000513 -0.000000689 16 6 0.000000046 -0.000000259 -0.000000396 17 6 0.000000078 0.000000937 0.000000086 18 6 -0.000000046 -0.000000622 -0.000000455 19 6 0.000000078 -0.000000145 -0.000000340 20 6 -0.000000013 0.000001134 -0.000000156 21 6 0.000000096 -0.000000781 0.000001490 22 6 -0.000000007 -0.000001343 -0.000000617 23 6 -0.000000055 0.000000563 -0.000000272 24 6 0.000000025 -0.000000272 -0.000000309 25 6 0.000000059 0.000000264 0.000002008 26 6 0.000000136 -0.000000677 -0.000000372 27 6 0.000000008 0.000000470 -0.000000081 28 6 0.000000004 -0.000000398 -0.000000179 29 6 -0.000000035 0.000000759 0.000000185 30 6 -0.000000097 0.000000292 0.000000175 31 6 0.000000140 0.000000713 0.000000259 32 1 0.000000040 -0.000000576 -0.000001043 33 1 0.000000010 -0.000000605 0.000000647 34 1 0.000000040 -0.000001069 0.000000284 35 1 -0.000000021 0.000000896 -0.000001131 36 1 -0.000000001 0.000000720 -0.000001400 37 1 -0.000000003 0.000000299 -0.000001869 38 1 -0.000000005 0.000000732 0.000000696 39 1 -0.000000044 0.000001372 0.000000078 40 1 0.000000003 -0.000000570 -0.000000552 41 1 -0.000000054 0.000001684 -0.000000074 42 1 0.000000044 -0.000001213 0.000001208 43 1 0.000000045 -0.000001774 -0.000000704 44 1 -0.000000028 0.000000653 0.000002467 45 1 0.000000024 -0.000001243 -0.000000646 46 1 -0.000000049 0.000000745 0.000000063 47 1 0.000000007 -0.000000692 -0.000000282 48 1 -0.000000032 0.000001294 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000046 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 25 26 34 40 DE= 4.82D-11 DEPred=-1.00D-11 R=-4.81D+00 Trust test=-4.81D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00185 0.00241 0.00335 0.00364 0.00506 Eigenvalues --- 0.00592 0.01000 0.01188 0.01505 0.01621 Eigenvalues --- 0.01731 0.01814 0.01922 0.02050 0.02106 Eigenvalues --- 0.02150 0.02159 0.02172 0.02191 0.02209 Eigenvalues --- 0.02210 0.02217 0.02223 0.02246 0.02264 Eigenvalues --- 0.02277 0.02285 0.02316 0.02323 0.02487 Eigenvalues --- 0.02509 0.02809 0.02982 0.03858 0.04525 Eigenvalues --- 0.04785 0.05050 0.05158 0.05591 0.05635 Eigenvalues --- 0.05692 0.05833 0.06375 0.06894 0.07184 Eigenvalues --- 0.07909 0.08097 0.08512 0.09309 0.12254 Eigenvalues --- 0.14172 0.14834 0.15400 0.15900 0.15944 Eigenvalues --- 0.15990 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16033 0.16066 0.16105 0.16328 0.17089 Eigenvalues --- 0.17636 0.18969 0.20472 0.21866 0.22102 Eigenvalues --- 0.22700 0.22876 0.23196 0.23832 0.24007 Eigenvalues --- 0.24246 0.24671 0.24792 0.24862 0.25002 Eigenvalues --- 0.25300 0.25621 0.25901 0.26701 0.27096 Eigenvalues --- 0.27999 0.29105 0.29474 0.30999 0.31418 Eigenvalues --- 0.32376 0.32642 0.33458 0.34125 0.34516 Eigenvalues --- 0.34558 0.34669 0.34827 0.34981 0.35188 Eigenvalues --- 0.35413 0.35486 0.35505 0.35551 0.35634 Eigenvalues --- 0.35672 0.35743 0.36017 0.36100 0.36335 Eigenvalues --- 0.37003 0.39992 0.41003 0.42023 0.42442 Eigenvalues --- 0.42884 0.43392 0.44679 0.45779 0.46426 Eigenvalues --- 0.46729 0.46928 0.47314 0.47598 0.47829 Eigenvalues --- 0.47984 0.49321 0.49687 0.49993 0.52099 Eigenvalues --- 0.52924 0.53437 0.54857 0.56130 0.61173 Eigenvalues --- 0.63336 0.65189 1.27943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.07937814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85351790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00001 0.00001 0.02638 D103 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00001 0.00001 -3.11709 D105 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.196724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719697 2.594773 2 9 0 -3.548506 -0.954832 1.778529 3 9 0 -6.994531 -0.945077 -1.382999 4 8 0 -0.814690 0.222583 -1.278026 5 7 0 -2.097949 2.014387 0.698574 6 7 0 1.549811 -1.063094 0.252817 7 7 0 -1.832681 2.723070 -0.422922 8 7 0 -3.638130 3.568446 0.633382 9 7 0 8.612147 1.019700 -1.665178 10 6 0 -1.509662 -0.228788 -0.144025 11 6 0 -0.881545 -1.592051 0.276932 12 6 0 -1.347333 0.810984 0.992391 13 6 0 -2.997372 -0.431839 -0.467394 14 6 0 -0.813232 -2.562908 -0.906231 15 6 0 0.483071 -1.423734 0.893569 16 6 0 -3.942579 -0.781200 0.494758 17 6 0 -3.470304 -0.266427 -1.769011 18 6 0 2.649741 -0.992356 1.080795 19 6 0 -5.287166 -0.959090 0.221182 20 6 0 -4.810815 -0.435689 -2.096708 21 6 0 -3.181653 2.524966 1.303402 22 6 0 2.404306 -1.311077 2.387672 23 6 0 -5.698475 -0.778911 -1.090277 24 6 0 3.943157 -0.575762 0.505416 25 6 0 -2.782852 3.642503 -0.414591 26 6 0 5.141586 -0.714007 1.215383 27 6 0 3.975156 -0.026204 -0.781519 28 6 0 6.343825 -0.303522 0.662312 29 6 0 5.172793 0.385672 -1.344619 30 6 0 6.363284 0.250386 -0.622604 31 6 0 7.607152 0.675834 -1.200134 32 1 0 -1.539512 -2.010871 1.044099 33 1 0 -0.290323 1.069779 1.080937 34 1 0 -1.705018 0.422725 1.945134 35 1 0 -0.146073 -2.170493 -1.674223 36 1 0 -1.805652 -2.709213 -1.339298 37 1 0 -0.434470 -3.531946 -0.572735 38 1 0 -0.993022 1.173777 -1.371709 39 1 0 -2.753561 -0.004797 -2.537706 40 1 0 -5.985370 -1.226412 1.003858 41 1 0 -5.166829 -0.304950 -3.111215 42 1 0 -3.589787 2.111645 2.214386 43 1 0 3.087508 -1.316023 3.223792 44 1 0 -2.853477 4.391695 -1.189576 45 1 0 5.144384 -1.157971 2.204981 46 1 0 3.046688 0.073389 -1.331448 47 1 0 7.268804 -0.414955 1.216590 48 1 0 5.191297 0.813170 -2.340745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606253 4.266448 6.290062 0.000000 5 N 5.064255 3.476591 6.088340 2.960450 0.000000 6 N 2.560557 5.322814 8.700321 3.096338 4.793302 7 N 5.959202 4.617077 6.404822 2.831951 1.352905 8 N 7.145798 4.666845 5.975208 4.777039 2.188951 9 N 9.352719 12.792160 15.732398 9.468396 11.012850 10 C 3.850642 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126263 6.367303 2.390661 3.829337 12 C 3.656296 2.929382 6.373152 2.405144 1.448424 13 C 5.007411 2.370957 4.132677 2.418573 2.855252 14 C 3.925561 4.156389 6.407273 2.810194 5.017722 15 C 1.747183 4.154111 7.831118 3.018339 4.303530 16 C 5.225518 1.354072 3.587092 3.732832 3.355520 17 C 6.241873 3.614562 3.609674 2.744537 3.629662 18 C 2.536185 6.237508 9.954119 4.363759 5.632687 19 C 6.530947 2.334156 2.342795 4.862820 4.386408 20 C 7.387509 4.108576 2.353183 4.131898 4.601752 21 C 5.927767 3.531192 5.813431 4.191330 1.341984 22 C 1.717087 5.994492 10.133610 5.113842 5.846543 23 C 7.486020 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608517 11.105653 5.143455 6.575800 25 C 7.091309 5.150873 6.302534 4.039187 2.087819 26 C 4.712210 8.711649 12.413312 6.524685 7.753844 27 C 4.967132 8.001355 11.024524 4.821932 6.575507 28 C 6.085796 9.976390 13.509501 7.435458 8.754288 29 C 6.286277 9.360131 12.239940 5.990074 7.725998 30 C 6.763711 10.269448 13.432741 7.207888 8.743550 31 C 8.195600 11.661055 14.692512 8.434389 9.979268 32 H 2.780063 2.385511 6.064977 3.302415 4.078473 33 H 3.339763 3.898902 7.421389 2.560743 2.075090 34 H 3.322115 2.307351 6.397366 3.349850 2.059538 35 H 4.385147 4.997587 6.963320 2.516114 5.191648 36 H 4.794229 3.979477 5.480743 3.095350 5.152743 37 H 3.836540 4.676236 7.098086 3.839074 5.928339 38 H 5.209741 4.580990 6.364572 0.972290 2.492702 39 H 6.446266 4.490478 4.494808 2.323299 3.870457 40 H 6.937740 2.571416 2.606653 5.834597 5.070308 41 H 8.340398 5.191427 2.595570 4.751841 5.414041 42 H 5.801114 3.097573 5.820396 4.844240 2.129021 43 H 2.454608 6.801170 11.090880 6.153114 6.660129 44 H 8.040618 6.154516 6.757727 4.641765 3.128502 45 H 4.447792 8.705714 12.659864 7.039021 8.048882 46 H 4.889543 7.363815 10.092869 3.864628 5.861378 47 H 6.789965 10.845342 14.507985 8.483657 9.690517 48 H 7.106665 9.822342 12.349215 6.127809 7.988335 6 7 8 9 10 6 N 0.000000 7 N 5.121807 0.000000 8 N 6.964964 2.256122 0.000000 9 N 7.608766 10.655472 12.721979 0.000000 10 C 3.195923 2.982547 4.421959 10.311336 0.000000 11 C 2.488347 4.473782 5.861446 10.036096 1.558918 12 C 3.528822 2.427909 3.602809 10.310067 1.548845 13 C 4.646941 3.363321 4.198161 11.761062 1.535929 14 C 3.029324 5.405037 6.924158 10.111817 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504939 4.192101 4.362491 12.865835 2.575323 17 C 5.470285 3.664813 4.528345 12.151153 2.546784 18 C 1.378549 6.013124 7.780644 6.865786 4.402710 19 C 6.837841 5.089856 4.836095 14.165622 3.864744 20 C 6.809660 4.652806 4.986149 13.508526 3.841014 21 C 6.030311 2.199810 1.321419 12.254469 3.531820 22 C 2.312848 6.490442 7.962306 7.771447 4.785393 23 C 7.377148 5.258668 5.110336 14.434660 4.329455 24 C 2.455485 6.715982 8.640993 5.390402 5.502309 25 C 6.431177 1.322214 1.354708 11.759636 4.084251 26 C 3.734869 7.945939 9.785783 4.831993 6.806066 27 C 2.833247 6.435687 8.537305 4.834920 5.525456 28 C 4.871058 8.785968 10.706652 3.509047 7.895127 29 C 4.216245 7.442420 9.574701 3.511966 6.817198 30 C 5.065679 8.563169 10.612036 2.595417 7.902020 31 C 6.467326 9.690494 11.755227 1.159536 9.222256 32 H 3.326910 4.964705 5.975087 10.935297 2.142043 33 H 2.936158 2.715479 4.201363 9.316524 2.161850 34 H 3.957967 3.303872 3.918313 10.946900 2.197093 35 H 2.795682 5.325162 7.103163 9.321149 2.823314 36 H 4.062471 5.509099 6.830699 11.069848 2.769259 37 H 3.273246 6.411136 7.882495 10.185882 3.500098 38 H 3.756151 2.001383 4.092851 9.610886 1.934247 39 H 5.236986 3.572336 4.858634 11.445095 2.706873 40 H 7.574278 5.905840 5.351398 15.008540 4.727034 41 H 7.550149 5.245223 5.600190 13.917827 4.710083 42 H 6.351551 3.227485 2.150391 12.850313 3.920032 43 H 3.354874 7.336283 8.706461 7.738169 5.801573 44 H 7.157106 2.100975 2.148626 11.960647 4.924214 45 H 4.091565 8.405224 10.096608 5.634337 7.117411 46 H 2.458074 5.626230 7.795048 5.655193 4.718221 47 H 5.835737 9.765871 11.626213 3.488178 8.885236 48 H 4.848438 7.527419 9.715748 3.493030 7.128402 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863945 4.489798 17 C 3.555958 3.645979 1.394717 3.616386 4.904882 18 C 3.670941 4.385938 5.882257 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884606 5.827832 20 C 4.733974 4.805459 2.437880 4.682198 6.159807 21 C 4.826383 2.529662 3.451430 6.031447 5.402814 22 C 3.915480 4.530425 6.172729 4.771732 2.436427 23 C 5.072798 5.079144 2.793636 5.204049 6.524029 24 C 4.935869 5.490856 7.009852 5.344598 3.583562 25 C 5.611928 3.472436 4.080327 6.529030 6.168006 26 C 6.158714 6.669438 8.315888 6.586314 4.723245 27 C 5.211500 5.672436 6.991377 5.420246 4.117483 28 C 7.349476 7.778496 9.410136 7.667373 5.971331 29 C 6.572353 6.939348 8.257690 6.687211 5.502447 30 C 7.529361 7.897854 9.386767 7.713458 6.299076 31 C 8.909714 9.219991 10.687365 9.026554 7.716496 32 H 1.094018 2.828864 2.627414 2.153140 2.111453 33 H 2.842764 1.091827 3.461256 4.173570 2.617414 34 H 2.742322 1.089220 2.867184 4.223691 3.050071 35 H 2.163913 4.176490 3.550952 1.090368 2.747186 36 H 2.171226 4.247190 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726992 38 H 3.221839 2.417876 2.722720 3.769855 3.749320 39 H 3.734435 3.886459 2.127910 3.601461 4.925730 40 H 5.168283 5.065817 3.424042 5.673243 6.472390 41 H 5.612471 5.716069 3.422344 5.377187 7.015080 42 H 4.980530 2.865936 3.743289 6.268889 5.552625 43 H 4.951117 5.401030 7.171638 5.816148 3.496374 44 H 6.468724 4.455439 4.879419 7.253234 7.020774 45 H 6.341736 6.891266 8.599828 6.866343 4.849564 46 H 4.559780 5.025107 6.126378 4.693597 3.710015 47 H 8.288348 8.705804 10.403387 8.627826 6.867908 48 H 7.036813 7.339175 8.491984 7.036341 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789942 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487642 4.161119 6.813682 4.212247 4.793787 22 C 6.644310 7.271888 1.367388 7.998519 8.540137 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888420 7.760677 1.475648 9.242651 9.133603 25 C 4.662728 4.193659 7.295969 5.277353 4.855286 26 C 9.112951 9.125327 2.510953 10.478901 10.492745 27 C 8.055398 7.514500 2.481610 9.363027 8.893294 28 C 10.298853 10.110877 3.780989 11.657800 11.491547 29 C 9.372028 8.678045 3.761301 10.661653 10.045532 30 C 10.417460 9.913666 4.270407 11.743414 11.291774 31 C 11.764008 11.132003 5.706261 13.075035 12.499809 32 H 2.754741 3.832053 4.311445 3.978485 4.800759 33 H 4.136267 4.474363 3.591153 5.461128 5.727016 34 H 2.925698 4.169657 4.659770 4.208706 5.169075 35 H 4.587818 3.832096 4.098134 5.611675 4.994783 36 H 3.412837 2.987127 5.353034 4.197495 3.843643 37 H 4.583992 4.616382 4.323891 5.549644 5.573303 38 H 4.000690 2.892915 4.896593 5.052335 4.206132 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163606 8.896305 3.398124 1.083080 42 H 3.383805 4.640793 7.060564 4.035266 5.154159 43 H 7.560145 8.308708 2.211072 8.903832 9.563797 44 H 5.548150 4.734377 8.026706 6.045162 5.287504 45 H 9.254173 9.528919 2.741253 10.620369 10.868864 46 H 7.274284 6.540498 2.666888 8.539894 7.911077 47 H 11.240565 11.147391 4.656993 12.607113 12.525797 48 H 9.695865 8.747327 4.628862 10.931722 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862493 0.000000 23 C 4.793713 8.833708 0.000000 24 C 7.811160 2.540008 9.774895 0.000000 25 C 2.087925 7.700470 5.339130 7.992457 0.000000 26 C 8.931686 3.037014 11.082744 1.399785 9.188728 27 C 7.878786 3.763275 9.707782 1.399728 7.698358 28 C 9.957212 4.417221 12.178446 2.421144 10.001353 29 C 9.021383 4.947066 10.936426 2.420534 8.646628 30 C 9.999451 5.212814 12.114627 2.794988 9.757126 31 C 11.228771 6.624935 13.385367 4.230868 10.833761 32 H 4.830909 4.224761 4.834279 5.692924 5.969448 33 H 3.244510 3.825841 6.113913 4.578361 3.881779 34 H 2.647959 4.482014 5.158037 5.913683 4.134852 35 H 6.334692 4.872579 5.753839 4.900592 6.506166 36 H 6.022779 5.793862 4.352258 6.403389 6.492634 37 H 6.910361 4.664217 5.962953 5.391201 7.550671 38 H 3.711069 5.643516 5.102301 5.563304 3.195962 39 H 4.619206 7.250469 3.371472 7.377847 4.220340 40 H 4.692909 8.503457 2.160548 9.962302 5.997871 41 H 5.606976 9.411277 2.142773 9.805366 5.342051 42 H 1.080417 6.904652 4.870593 8.178508 3.147411 43 H 7.598912 1.079762 9.802713 2.944434 8.502113 44 H 3.131663 8.541815 5.902460 8.587367 1.080221 45 H 9.148757 2.750426 11.338871 2.161119 9.630564 46 H 7.193392 4.020106 8.789906 2.144556 6.896574 47 H 10.856460 5.083091 13.175904 3.404637 10.961729 48 H 9.290659 5.885377 11.076350 3.404058 8.677686 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807957 6.138676 8.075135 7.516943 8.387214 33 H 5.718882 4.781656 6.787718 6.016391 6.916931 34 H 6.978588 6.316688 8.182722 7.624180 8.468794 35 H 6.199235 4.730689 7.145891 5.910410 7.024121 36 H 7.666248 6.397452 8.729706 7.633940 8.718050 37 H 6.498503 5.637252 7.608768 6.883671 7.779330 38 H 6.920274 5.145004 7.755577 6.216037 7.451781 39 H 8.770519 6.954155 9.648408 8.025148 9.319313 40 H 11.140757 10.190199 12.368405 11.516022 12.542550 41 H 11.187055 9.438277 12.113409 10.512165 11.808687 42 H 9.231425 8.412741 10.340146 9.613965 10.515532 43 H 2.935195 4.300474 4.264967 5.302316 5.289528 44 H 9.786372 8.143376 10.491183 8.971805 10.120306 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229738 3.324490 0.000000 34 H 9.832257 2.600316 1.779572 0.000000 35 H 8.272776 3.058828 4.255711 4.717503 0.000000 36 H 10.003938 2.497817 4.736511 4.539455 1.776682 37 H 9.097621 2.479706 4.891961 4.857302 1.774825 38 H 8.616285 4.034446 2.553443 3.474545 3.463087 39 H 10.468845 4.281071 4.507419 4.623642 3.497833 40 H 13.900819 4.514715 6.141010 4.682635 6.493135 41 H 12.953330 5.773580 6.576042 6.170924 5.545556 42 H 11.793725 4.750615 3.640969 2.545055 6.731802 43 H 6.630671 5.161705 4.657641 5.256093 5.930997 44 H 11.101013 6.907146 4.770756 5.186337 7.115282 45 H 4.585071 6.837365 5.980166 7.034232 6.637948 46 H 4.601957 5.569613 4.236512 5.782450 3.917426 47 H 2.672986 8.953387 7.704755 9.042233 8.149793 48 H 2.675109 8.045879 6.466986 8.128983 6.150936 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967245 4.805639 0.000000 39 H 3.106217 4.656187 2.418281 0.000000 40 H 5.015887 6.213987 6.027252 4.947688 0.000000 41 H 4.496408 6.265190 4.757434 2.498573 4.295687 42 H 6.249199 7.040895 4.525800 5.268869 4.283319 43 H 6.834163 5.632785 6.630871 8.308565 9.340945 44 H 7.179363 8.307598 3.721487 4.599629 6.795811 45 H 7.954323 6.668963 7.476463 9.284418 11.194588 46 H 5.593581 5.068781 4.187091 5.924868 9.419194 47 H 9.702677 8.500456 8.802337 10.710312 13.280695 48 H 7.897302 7.324967 6.270157 7.989282 11.843317 41 42 43 44 45 41 H 0.000000 42 H 6.057146 0.000000 43 H 10.454122 7.573247 0.000000 44 H 5.576986 4.162660 9.346184 0.000000 45 H 11.632313 9.326105 2.300804 10.309588 0.000000 46 H 8.412644 7.795527 4.762598 7.312992 4.292191 47 H 13.167649 11.193227 4.724831 11.460982 2.458079 48 H 10.446751 9.977109 6.318502 8.879720 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0784295485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0362459973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2870 1169. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000002 -0.000001509 -0.000001039 2 9 -0.000000012 -0.000000958 -0.000000462 3 9 -0.000000021 0.000000736 -0.000000361 4 8 -0.000000081 0.000000678 0.000000098 5 7 -0.000000101 -0.000000382 0.000001191 6 7 0.000000105 -0.000000113 -0.000000512 7 7 0.000000211 0.000000300 0.000001592 8 7 0.000000087 -0.000000234 0.000002140 9 7 -0.000000049 0.000000911 0.000000530 10 6 0.000000031 0.000000041 0.000000039 11 6 -0.000000008 -0.000000034 -0.000000812 12 6 0.000000015 -0.000000499 0.000000460 13 6 0.000000002 0.000000217 -0.000000290 14 6 0.000000011 0.000000380 -0.000001392 15 6 -0.000000063 -0.000000494 -0.000000573 16 6 -0.000000023 -0.000000384 -0.000000149 17 6 -0.000000007 0.000001015 -0.000000026 18 6 0.000000000 -0.000000597 -0.000000548 19 6 0.000000048 -0.000000109 -0.000000375 20 6 -0.000000101 0.000001088 -0.000000107 21 6 0.000000065 -0.000000820 0.000001397 22 6 0.000000102 -0.000001288 -0.000000656 23 6 0.000000031 0.000000598 -0.000000398 24 6 0.000000054 -0.000000322 -0.000000312 25 6 -0.000000217 -0.000000006 0.000002081 26 6 0.000000004 -0.000000639 -0.000000423 27 6 -0.000000049 0.000000416 0.000000001 28 6 -0.000000102 -0.000000450 -0.000000061 29 6 -0.000000019 0.000000706 0.000000242 30 6 -0.000000001 0.000000401 0.000000021 31 6 0.000000059 0.000000649 0.000000276 32 1 0.000000044 -0.000000596 -0.000000995 33 1 0.000000017 -0.000000620 0.000000662 34 1 -0.000000014 -0.000001067 0.000000289 35 1 -0.000000004 0.000000904 -0.000001108 36 1 -0.000000013 0.000000729 -0.000001409 37 1 -0.000000026 0.000000298 -0.000001872 38 1 -0.000000006 0.000000740 0.000000730 39 1 0.000000003 0.000001385 0.000000104 40 1 0.000000008 -0.000000578 -0.000000547 41 1 -0.000000035 0.000001679 -0.000000042 42 1 -0.000000019 -0.000001178 0.000001267 43 1 0.000000043 -0.000001763 -0.000000729 44 1 -0.000000007 0.000000632 0.000002502 45 1 0.000000016 -0.000001189 -0.000000627 46 1 -0.000000003 0.000000695 0.000000051 47 1 0.000000052 -0.000000644 -0.000000242 48 1 -0.000000023 0.000001271 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000035 Search for a local minimum. Step number 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 25 26 34 41 DE= -5.09D-11 DEPred=-2.20D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 0 Eigenvalues --- 0.00182 0.00249 0.00334 0.00358 0.00493 Eigenvalues --- 0.00591 0.01008 0.01199 0.01505 0.01623 Eigenvalues --- 0.01725 0.01816 0.01929 0.02050 0.02106 Eigenvalues --- 0.02151 0.02159 0.02171 0.02191 0.02208 Eigenvalues --- 0.02210 0.02217 0.02223 0.02247 0.02268 Eigenvalues --- 0.02277 0.02286 0.02317 0.02329 0.02487 Eigenvalues --- 0.02509 0.02802 0.02963 0.03872 0.04573 Eigenvalues --- 0.04787 0.05079 0.05200 0.05609 0.05640 Eigenvalues --- 0.05691 0.05827 0.06360 0.06897 0.07174 Eigenvalues --- 0.07929 0.08093 0.08455 0.09313 0.12216 Eigenvalues --- 0.14231 0.14805 0.15401 0.15905 0.15950 Eigenvalues --- 0.15987 0.16001 0.16004 0.16004 0.16009 Eigenvalues --- 0.16032 0.16065 0.16108 0.16304 0.17129 Eigenvalues --- 0.17646 0.18937 0.20375 0.21870 0.22124 Eigenvalues --- 0.22719 0.22901 0.23196 0.23805 0.24018 Eigenvalues --- 0.24254 0.24685 0.24779 0.24873 0.25003 Eigenvalues --- 0.25291 0.25647 0.25898 0.26689 0.27105 Eigenvalues --- 0.28007 0.29343 0.29477 0.30952 0.31413 Eigenvalues --- 0.32324 0.32634 0.33496 0.34122 0.34516 Eigenvalues --- 0.34558 0.34668 0.34829 0.34981 0.35180 Eigenvalues --- 0.35421 0.35485 0.35503 0.35552 0.35634 Eigenvalues --- 0.35664 0.35734 0.36015 0.36106 0.36345 Eigenvalues --- 0.37034 0.39965 0.41024 0.42010 0.42465 Eigenvalues --- 0.42963 0.43382 0.44729 0.45793 0.46393 Eigenvalues --- 0.46709 0.46927 0.47303 0.47612 0.47827 Eigenvalues --- 0.47989 0.49202 0.49711 0.50051 0.52060 Eigenvalues --- 0.52904 0.53450 0.54853 0.56128 0.61182 Eigenvalues --- 0.63326 0.65275 1.27933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.28568756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82074267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 -0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 -0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14066 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 -0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 0.00000 0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07776 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A82 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D2 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 -0.00000 0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.82730 0.00000 0.00000 0.00000 0.00000 -2.82730 D6 -0.74198 0.00000 0.00000 0.00000 0.00000 -0.74197 D7 1.37385 0.00000 0.00000 0.00000 0.00000 1.37385 D8 3.03543 -0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 -0.00000 0.00000 -0.00000 -0.00000 0.01182 D10 -1.03352 -0.00000 0.00000 -0.00000 -0.00000 -1.03352 D11 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-0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.303115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719702 2.594766 2 9 0 -3.548506 -0.954851 1.778524 3 9 0 -6.994531 -0.945072 -1.383004 4 8 0 -0.814692 0.222593 -1.278023 5 7 0 -2.097953 2.014385 0.698587 6 7 0 1.549813 -1.063091 0.252814 7 7 0 -1.832684 2.723074 -0.422904 8 7 0 -3.638134 3.568445 0.633404 9 7 0 8.612152 1.019682 -1.665186 10 6 0 -1.509664 -0.228785 -0.144025 11 6 0 -0.881543 -1.592050 0.276925 12 6 0 -1.347338 0.810981 0.992398 13 6 0 -2.997373 -0.431837 -0.467395 14 6 0 -0.813227 -2.562899 -0.906244 15 6 0 0.483072 -1.423734 0.893564 16 6 0 -3.942580 -0.781208 0.494754 17 6 0 -3.470305 -0.266413 -1.769011 18 6 0 2.649742 -0.992355 1.080793 19 6 0 -5.287166 -0.959098 0.221177 20 6 0 -4.810817 -0.435674 -2.096709 21 6 0 -3.181658 2.524960 1.303417 22 6 0 2.404305 -1.311080 2.387669 23 6 0 -5.698476 -0.778907 -1.090281 24 6 0 3.943159 -0.575762 0.505415 25 6 0 -2.782855 3.642507 -0.414569 26 6 0 5.141580 -0.713952 1.215405 27 6 0 3.975166 -0.026262 -0.781545 28 6 0 6.343820 -0.303471 0.662333 29 6 0 5.172805 0.385609 -1.344646 30 6 0 6.363288 0.250377 -0.622609 31 6 0 7.607156 0.675819 -1.200141 32 1 0 -1.539510 -2.010875 1.044088 33 1 0 -0.290328 1.069776 1.080948 34 1 0 -1.705024 0.422715 1.945137 35 1 0 -0.146065 -2.170480 -1.674232 36 1 0 -1.805647 -2.709200 -1.339316 37 1 0 -0.434469 -3.531940 -0.572753 38 1 0 -0.993023 1.173788 -1.371699 39 1 0 -2.753563 -0.004774 -2.537703 40 1 0 -5.985370 -1.226429 1.003850 41 1 0 -5.166831 -0.304926 -3.111214 42 1 0 -3.589793 2.111635 2.214399 43 1 0 3.087505 -1.316031 3.223790 44 1 0 -2.853480 4.391705 -1.189548 45 1 0 5.144372 -1.157866 2.205026 46 1 0 3.046705 0.073291 -1.331491 47 1 0 7.268793 -0.414860 1.216630 48 1 0 5.191316 0.813060 -2.340792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606253 4.266449 6.290061 0.000000 5 N 5.064251 3.476597 6.088340 2.960450 0.000000 6 N 2.560556 5.322815 8.700324 3.096341 4.793305 7 N 5.959198 4.617084 6.404823 2.831950 1.352905 8 N 7.145795 4.666856 5.975211 4.777039 2.188951 9 N 9.352722 12.792166 15.732401 9.468402 11.012866 10 C 3.850640 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367304 2.390661 3.829337 12 C 3.656293 2.929385 6.373151 2.405145 1.448424 13 C 5.007410 2.370958 4.132677 2.418572 2.855253 14 C 3.925562 4.156386 6.407275 2.810194 5.017722 15 C 1.747183 4.154109 7.831119 3.018339 4.303530 16 C 5.225516 1.354072 3.587092 3.732832 3.355523 17 C 6.241873 3.614563 3.609674 2.744536 3.629659 18 C 2.536185 6.237508 9.954121 4.363761 5.632688 19 C 6.530945 2.334156 2.342795 4.862819 4.386410 20 C 7.387510 4.108576 2.353183 4.131897 4.601749 21 C 5.927764 3.531202 5.813431 4.191330 1.341984 22 C 1.717087 5.994490 10.133610 5.113843 5.846541 23 C 7.486020 3.589340 1.339051 4.988947 4.895537 24 C 3.984185 7.608519 11.105655 5.143459 6.575805 25 C 7.091305 5.150881 6.302537 4.039187 2.087819 26 C 4.712210 8.711643 12.413313 6.524683 7.753823 27 C 4.967134 8.001367 11.024528 4.821946 6.575547 28 C 6.085796 9.976386 13.509502 7.435457 8.754273 29 C 6.286280 9.360143 12.239945 5.990086 7.726036 30 C 6.763713 10.269453 13.432744 7.207894 8.743562 31 C 8.195602 11.661061 14.692515 8.434395 9.979283 32 H 2.780063 2.385507 6.064978 3.302415 4.078474 33 H 3.339758 3.898904 7.421389 2.560745 2.075090 34 H 3.322114 2.307352 6.397362 3.349851 2.059537 35 H 4.385145 4.997587 6.963327 2.516117 5.191651 36 H 4.794232 3.979475 5.480746 3.095344 5.152742 37 H 3.836543 4.676229 7.098085 3.839075 5.928340 38 H 5.209737 4.580993 6.364574 0.972290 2.492701 39 H 6.446267 4.490478 4.494808 2.323297 3.870452 40 H 6.937738 2.571416 2.606653 5.834597 5.070312 41 H 8.340399 5.191427 2.595570 4.751840 5.414037 42 H 5.801112 3.097584 5.820396 4.844241 2.129021 43 H 2.454607 6.801168 11.090880 6.153116 6.660128 44 H 8.040614 6.154524 6.757730 4.641764 3.128502 45 H 4.447791 8.705702 12.659866 7.039016 8.048839 46 H 4.889547 7.363835 10.092876 3.864652 5.861448 47 H 6.789965 10.845334 14.507985 8.483653 9.690487 48 H 7.106668 9.822360 12.349221 6.127827 7.988395 6 7 8 9 10 6 N 0.000000 7 N 5.121809 0.000000 8 N 6.964967 2.256122 0.000000 9 N 7.608765 10.655487 12.721997 0.000000 10 C 3.195926 2.982548 4.421961 10.311341 0.000000 11 C 2.488347 4.473782 5.861448 10.036094 1.558918 12 C 3.528826 2.427909 3.602809 10.310080 1.548845 13 C 4.646943 3.363323 4.198165 11.761067 1.535929 14 C 3.029323 5.405037 6.924160 10.111808 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504940 4.192106 4.362499 12.865840 2.575323 17 C 5.470288 3.664811 4.528344 12.151156 2.546784 18 C 1.378549 6.013124 7.780644 6.865787 4.402712 19 C 6.837842 5.089860 4.836102 14.165626 3.864744 20 C 6.809663 4.652805 4.986148 13.508530 3.841014 21 C 6.030314 2.199810 1.321419 12.254486 3.531822 22 C 2.312847 6.490439 7.962303 7.771451 4.785393 23 C 7.377150 5.258670 5.110339 14.434663 4.329455 24 C 2.455485 6.715985 8.640997 5.390403 5.502312 25 C 6.431179 1.322215 1.354708 11.759653 4.084252 26 C 3.734873 7.945915 9.785756 4.831994 6.806062 27 C 2.833241 6.435728 8.537350 4.834921 5.525469 28 C 4.871061 8.785951 10.706632 3.509047 7.895125 29 C 4.216240 7.442461 9.574746 3.511966 6.817210 30 C 5.065679 8.563181 10.612048 2.595417 7.902025 31 C 6.467326 9.690508 11.755242 1.159536 9.222261 32 H 3.326909 4.964705 5.975090 10.935296 2.142043 33 H 2.936161 2.715480 4.201363 9.316539 2.161850 34 H 3.957972 3.303872 3.918313 10.946914 2.197092 35 H 2.795678 5.325165 7.103168 9.321136 2.823316 36 H 4.062469 5.509097 6.830700 11.069837 2.769257 37 H 3.273248 6.411136 7.882497 10.185874 3.500098 38 H 3.756153 2.001382 4.092851 9.610893 1.934247 39 H 5.236989 3.572331 4.858629 11.445098 2.706873 40 H 7.574280 5.905845 5.351408 15.008545 4.727035 41 H 7.550152 5.245220 5.600186 13.917829 4.710083 42 H 6.351555 3.227485 2.150390 12.850331 3.920034 43 H 3.354874 7.336281 8.706459 7.738176 5.801573 44 H 7.157108 2.100975 2.148626 11.960664 4.924214 45 H 4.091573 8.405178 10.096555 5.634337 7.117403 46 H 2.458063 5.626306 7.795126 5.655193 4.718244 47 H 5.835742 9.765838 11.626174 3.488179 8.885230 48 H 4.848431 7.527484 9.715820 3.493030 7.128419 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863944 4.489797 17 C 3.555960 3.645977 1.394717 3.616391 4.904884 18 C 3.670942 4.385941 5.882259 4.290347 2.217115 19 C 4.451207 4.387506 2.448527 4.884606 5.827833 20 C 4.733976 4.805457 2.437880 4.682202 6.159809 21 C 4.826384 2.529662 3.451432 6.031449 5.402815 22 C 3.915480 4.530424 6.172729 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204051 6.524030 24 C 4.935869 5.490862 7.009854 5.344596 3.583562 25 C 5.611928 3.472436 4.080329 6.529031 6.168005 26 C 6.158719 6.669423 8.315887 6.586330 4.723248 27 C 5.211495 5.672469 6.991387 5.420221 4.117480 28 C 7.349479 7.778486 9.410135 7.667384 5.971333 29 C 6.572348 6.939378 8.257699 6.687187 5.502445 30 C 7.529361 7.897864 9.386771 7.713452 6.299076 31 C 8.909713 9.220003 10.687369 9.026546 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173570 2.617413 34 H 2.742322 1.089221 2.867182 4.223691 3.050073 35 H 2.163913 4.176491 3.550957 1.090368 2.747183 36 H 2.171226 4.247188 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726995 38 H 3.221839 2.417876 2.722722 3.769855 3.749319 39 H 3.734438 3.886456 2.127910 3.601467 4.925733 40 H 5.168283 5.065818 3.424042 5.673242 6.472390 41 H 5.612474 5.716066 3.422344 5.377193 7.015082 42 H 4.980532 2.865937 3.743291 6.268892 5.552627 43 H 4.951116 5.401030 7.171638 5.816148 3.496374 44 H 6.468724 4.455439 4.879422 7.253234 7.020773 45 H 6.341746 6.891235 8.599823 6.866375 4.849571 46 H 4.559769 5.025163 6.126393 4.693550 3.710009 47 H 8.288353 8.705784 10.403384 8.627846 6.867911 48 H 7.036804 7.339220 8.491997 7.036304 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789945 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487648 4.161117 6.813684 4.212252 4.793784 22 C 6.644309 7.271889 1.367388 7.998519 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888422 7.760680 1.475648 9.242653 9.133606 25 C 4.662734 4.193657 7.295969 5.277359 4.855284 26 C 9.112948 9.125328 2.510954 10.478899 10.492747 27 C 8.055407 7.514507 2.481610 9.363035 8.893299 28 C 10.298851 10.110878 3.780989 11.657799 11.491549 29 C 9.372038 8.678051 3.761301 10.661661 10.045536 30 C 10.417465 9.913670 4.270408 11.743418 11.291778 31 C 11.764013 11.132007 5.706262 13.075039 12.499813 32 H 2.754740 3.832055 4.311445 3.978485 4.800762 33 H 4.136268 4.474362 3.591154 5.461128 5.727015 34 H 2.925696 4.169653 4.659775 4.208703 5.169071 35 H 4.587821 3.832105 4.098130 5.611679 4.994792 36 H 3.412836 2.987128 5.353033 4.197495 3.843646 37 H 4.583987 4.616384 4.323894 5.549640 5.573305 38 H 4.000693 2.892916 4.896593 5.052338 4.206133 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383811 4.640791 7.060567 4.035271 5.154157 43 H 7.560144 8.308709 2.211073 8.903831 9.563798 44 H 5.548157 4.734375 8.026705 6.045168 5.287503 45 H 9.254166 9.528920 2.741254 10.620365 10.868867 46 H 7.274300 6.540508 2.666888 8.539906 7.911084 47 H 11.240560 11.147391 4.656993 12.607110 12.525798 48 H 9.695878 8.747335 4.628862 10.931734 10.082736 21 22 23 24 25 21 C 0.000000 22 C 6.862491 0.000000 23 C 4.793714 8.833708 0.000000 24 C 7.811165 2.540009 9.774898 0.000000 25 C 2.087925 7.700467 5.339132 7.992461 0.000000 26 C 8.931662 3.037011 11.082744 1.399785 9.188701 27 C 7.878828 3.763280 9.707788 1.399728 7.698402 28 C 9.957195 4.417220 12.178447 2.421144 10.001333 29 C 9.021425 4.947071 10.936432 2.420534 8.646673 30 C 9.999464 5.212817 12.114631 2.794989 9.757139 31 C 11.228786 6.624938 13.385370 4.230869 10.833776 32 H 4.830911 4.224761 4.834281 5.692924 5.969449 33 H 3.244510 3.825838 6.113912 4.578367 3.881779 34 H 2.647959 4.482016 5.158034 5.913690 4.134851 35 H 6.334696 4.872576 5.753846 4.900585 6.506169 36 H 6.022779 5.793863 4.352260 6.403386 6.492632 37 H 6.910362 4.664221 5.962952 5.391202 7.550671 38 H 3.711069 5.643514 5.102303 5.563306 3.195962 39 H 4.619201 7.250471 3.371472 7.377850 4.220334 40 H 4.692916 8.503456 2.160548 9.962304 5.997879 41 H 5.606972 9.411279 2.142773 9.805370 5.342047 42 H 1.080417 6.904651 4.870594 8.178514 3.147410 43 H 7.598911 1.079762 9.802713 2.944437 8.502111 44 H 3.131663 8.541811 5.902464 8.587370 1.080221 45 H 9.148709 2.750418 11.338871 2.161119 9.630513 46 H 7.193464 4.020113 8.789915 2.144556 6.896653 47 H 10.856426 5.083087 13.175903 3.404638 10.961691 48 H 9.290724 5.885384 11.076357 3.404059 8.677759 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807961 6.138671 8.075138 7.516938 8.387214 33 H 5.718863 4.781696 6.787706 6.016428 6.916944 34 H 6.978575 6.316719 8.182715 7.624210 8.468806 35 H 6.199247 4.730656 7.145898 5.910380 7.024111 36 H 7.666262 6.397426 8.729715 7.633914 8.718041 37 H 6.498530 5.637221 7.608788 6.883642 7.779325 38 H 6.920262 5.145027 7.755568 6.216059 7.451787 39 H 8.770521 6.954161 9.648410 8.025153 9.319316 40 H 11.140754 10.190207 12.368403 11.516031 12.542554 41 H 11.187059 9.438280 12.113412 10.512168 11.808690 42 H 9.231404 8.412782 10.340131 9.614005 10.515546 43 H 2.935189 4.300483 4.264964 5.302326 5.289534 44 H 9.786344 8.143421 10.491161 8.971851 10.120317 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229752 3.324489 0.000000 34 H 9.832271 2.600316 1.779572 0.000000 35 H 8.272764 3.058828 4.255712 4.717504 0.000000 36 H 10.003928 2.497819 4.736509 4.539454 1.776682 37 H 9.097615 2.479704 4.891962 4.857302 1.774825 38 H 8.616292 4.034446 2.553444 3.474544 3.463090 39 H 10.468848 4.281074 4.507418 4.623638 3.497844 40 H 13.900824 4.514714 6.141010 4.682633 6.493138 41 H 12.953333 5.773583 6.576041 6.170920 5.545566 42 H 11.793741 4.750619 3.640969 2.545055 6.731807 43 H 6.630678 5.161703 4.657640 5.256095 5.930993 44 H 11.101028 6.907147 4.770756 5.186336 7.115285 45 H 4.585070 6.837374 5.980126 7.034203 6.637978 46 H 4.601957 5.569605 4.236582 5.782501 3.917366 47 H 2.672987 8.953392 7.704730 9.042215 8.149810 48 H 2.675109 8.045871 6.467041 8.129026 6.150890 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805640 0.000000 39 H 3.106219 4.656192 2.418279 0.000000 40 H 5.015887 6.213981 6.027255 4.947688 0.000000 41 H 4.496412 6.265194 4.757435 2.498574 4.295687 42 H 6.249201 7.040897 4.525801 5.268865 4.283326 43 H 6.834164 5.632788 6.630870 8.308566 9.340944 44 H 7.179361 8.307599 3.721487 4.599623 6.795819 45 H 7.954354 6.669014 7.476442 9.284421 11.194583 46 H 5.593535 5.068722 4.187137 5.924876 9.419207 47 H 9.702696 8.500490 8.802321 10.710313 13.280691 48 H 7.897262 7.324919 6.270192 7.989288 11.843329 41 42 43 44 45 41 H 0.000000 42 H 6.057142 0.000000 43 H 10.454123 7.573248 0.000000 44 H 5.576982 4.162660 9.346182 0.000000 45 H 11.632318 9.326058 2.300782 10.309535 0.000000 46 H 8.412648 7.795594 4.762611 7.313073 4.292191 47 H 13.167652 11.193195 4.724824 11.460941 2.458078 48 H 10.446753 9.977171 6.318515 8.879797 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779307161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357471911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2144 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2803 2459. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000048 -0.000001430 -0.000000890 2 9 0.000000037 -0.000001003 -0.000000429 3 9 -0.000000004 0.000000733 -0.000000372 4 8 0.000000012 0.000000725 0.000000212 5 7 0.000000022 -0.000000443 0.000001168 6 7 0.000000062 -0.000000116 -0.000000549 7 7 -0.000000036 0.000000231 0.000001567 8 7 -0.000000021 -0.000000412 0.000002006 9 7 -0.000000006 0.000000912 0.000000501 10 6 -0.000000025 0.000000079 -0.000000089 11 6 -0.000000002 -0.000000183 -0.000000798 12 6 0.000000015 -0.000000558 0.000000508 13 6 -0.000000018 0.000000248 -0.000000131 14 6 -0.000000019 0.000000496 -0.000001322 15 6 -0.000000023 -0.000000538 -0.000000693 16 6 -0.000000006 -0.000000263 -0.000000343 17 6 -0.000000002 0.000000929 -0.000000031 18 6 0.000000011 -0.000000652 -0.000000506 19 6 0.000000029 -0.000000147 -0.000000388 20 6 -0.000000015 0.000001135 -0.000000125 21 6 0.000000009 -0.000000701 0.000001523 22 6 -0.000000001 -0.000001274 -0.000000732 23 6 -0.000000049 0.000000572 -0.000000299 24 6 -0.000000017 -0.000000276 -0.000000329 25 6 0.000000028 0.000000261 0.000002076 26 6 0.000000029 -0.000000636 -0.000000403 27 6 0.000000034 0.000000405 -0.000000018 28 6 0.000000039 -0.000000352 -0.000000241 29 6 -0.000000036 0.000000735 0.000000212 30 6 -0.000000024 0.000000313 0.000000150 31 6 -0.000000057 0.000000646 0.000000352 32 1 0.000000018 -0.000000582 -0.000001025 33 1 0.000000017 -0.000000606 0.000000641 34 1 0.000000025 -0.000001086 0.000000315 35 1 -0.000000015 0.000000905 -0.000001139 36 1 -0.000000008 0.000000718 -0.000001403 37 1 -0.000000000 0.000000300 -0.000001867 38 1 -0.000000026 0.000000707 0.000000728 39 1 -0.000000043 0.000001369 0.000000087 40 1 0.000000007 -0.000000564 -0.000000544 41 1 -0.000000039 0.000001681 -0.000000053 42 1 0.000000037 -0.000001240 0.000001259 43 1 0.000000036 -0.000001768 -0.000000694 44 1 -0.000000024 0.000000630 0.000002490 45 1 0.000000041 -0.000001254 -0.000000642 46 1 -0.000000013 0.000000758 0.000000075 47 1 0.000000005 -0.000000703 -0.000000282 48 1 -0.000000033 0.000001302 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002490 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000031 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 25 26 34 42 DE= 6.37D-12 DEPred=-1.30D-11 R=-4.89D-01 Trust test=-4.89D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 0 Eigenvalues --- 0.00178 0.00244 0.00318 0.00359 0.00501 Eigenvalues --- 0.00590 0.00995 0.01190 0.01506 0.01623 Eigenvalues --- 0.01722 0.01818 0.01930 0.02051 0.02106 Eigenvalues --- 0.02150 0.02161 0.02173 0.02192 0.02209 Eigenvalues --- 0.02211 0.02217 0.02225 0.02247 0.02268 Eigenvalues --- 0.02277 0.02285 0.02320 0.02328 0.02488 Eigenvalues --- 0.02510 0.02820 0.02993 0.03864 0.04621 Eigenvalues --- 0.04792 0.05077 0.05197 0.05598 0.05636 Eigenvalues --- 0.05693 0.05847 0.06382 0.06933 0.07267 Eigenvalues --- 0.07913 0.08099 0.08475 0.09317 0.12250 Eigenvalues --- 0.14198 0.14874 0.15397 0.15904 0.15955 Eigenvalues --- 0.15987 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16032 0.16068 0.16109 0.16329 0.17121 Eigenvalues --- 0.17662 0.18961 0.20479 0.21873 0.22101 Eigenvalues --- 0.22710 0.22881 0.23199 0.23816 0.24017 Eigenvalues --- 0.24265 0.24665 0.24783 0.24881 0.25006 Eigenvalues --- 0.25286 0.25670 0.25900 0.26714 0.27116 Eigenvalues --- 0.28023 0.29155 0.29470 0.30979 0.31424 Eigenvalues --- 0.32403 0.32656 0.33492 0.34114 0.34517 Eigenvalues --- 0.34559 0.34672 0.34831 0.34981 0.35171 Eigenvalues --- 0.35423 0.35485 0.35503 0.35554 0.35635 Eigenvalues --- 0.35669 0.35738 0.36014 0.36114 0.36341 Eigenvalues --- 0.37029 0.39977 0.41053 0.42010 0.42482 Eigenvalues --- 0.42914 0.43416 0.44678 0.45805 0.46405 Eigenvalues --- 0.46708 0.46948 0.47321 0.47616 0.47837 Eigenvalues --- 0.47988 0.49234 0.49742 0.50028 0.52090 Eigenvalues --- 0.52916 0.53457 0.54870 0.56159 0.61177 Eigenvalues --- 0.63283 0.65222 1.27947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.55783530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78114644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -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 0.000309 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.048660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719717 2.594769 2 9 0 -3.548502 -0.954818 1.778535 3 9 0 -6.994536 -0.945072 -1.382984 4 8 0 -0.814691 0.222568 -1.278035 5 7 0 -2.097936 2.014387 0.698561 6 7 0 1.549807 -1.063097 0.252817 7 7 0 -1.832670 2.723062 -0.422940 8 7 0 -3.638106 3.568458 0.633372 9 7 0 8.612136 1.019736 -1.665163 10 6 0 -1.509661 -0.228794 -0.144030 11 6 0 -0.881548 -1.592058 0.276932 12 6 0 -1.347325 0.810982 0.992381 13 6 0 -2.997373 -0.431841 -0.467393 14 6 0 -0.813238 -2.562919 -0.906228 15 6 0 0.483069 -1.423744 0.893568 16 6 0 -3.942579 -0.781193 0.494763 17 6 0 -3.470307 -0.266437 -1.769011 18 6 0 2.649738 -0.992364 1.080794 19 6 0 -5.287167 -0.959080 0.221192 20 6 0 -4.810820 -0.435697 -2.096703 21 6 0 -3.181632 2.524977 1.303393 22 6 0 2.404305 -1.311094 2.387669 23 6 0 -5.698479 -0.778908 -1.090267 24 6 0 3.943153 -0.575763 0.505418 25 6 0 -2.782834 3.642503 -0.414608 26 6 0 5.141584 -0.714025 1.215377 27 6 0 3.975147 -0.026179 -0.781507 28 6 0 6.343822 -0.303531 0.662309 29 6 0 5.172782 0.385706 -1.344602 30 6 0 6.363276 0.250403 -0.622595 31 6 0 7.607142 0.675861 -1.200122 32 1 0 -1.539517 -2.010873 1.044100 33 1 0 -0.290313 1.069773 1.080922 34 1 0 -1.705008 0.422728 1.945126 35 1 0 -0.146079 -2.170508 -1.674222 36 1 0 -1.805659 -2.709224 -1.339293 37 1 0 -0.434478 -3.531957 -0.572729 38 1 0 -0.993020 1.173762 -1.371722 39 1 0 -2.753565 -0.004815 -2.537709 40 1 0 -5.985370 -1.226394 1.003872 41 1 0 -5.166837 -0.304964 -3.111209 42 1 0 -3.589764 2.111664 2.214383 43 1 0 3.087508 -1.316044 3.223789 44 1 0 -2.853459 4.391692 -1.189595 45 1 0 5.144385 -1.158010 2.204965 46 1 0 3.046677 0.073427 -1.331429 47 1 0 7.268803 -0.414977 1.216581 48 1 0 5.191283 0.813224 -2.340720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606261 4.266448 6.290062 0.000000 5 N 5.064266 3.476588 6.088342 2.960450 0.000000 6 N 2.560557 5.322809 8.700320 3.096336 4.793290 7 N 5.959215 4.617074 6.404822 2.831950 1.352904 8 N 7.145808 4.666846 5.975220 4.777041 2.188951 9 N 9.352719 12.792147 15.732396 9.468389 11.012818 10 C 3.850648 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126265 6.367302 2.390661 3.829337 12 C 3.656307 2.929381 6.373153 2.405144 1.448424 13 C 5.007414 2.370957 4.132677 2.418573 2.855253 14 C 3.925555 4.156394 6.407275 2.810193 5.017722 15 C 1.747183 4.154109 7.831116 3.018341 4.303528 16 C 5.225519 1.354072 3.587092 3.732832 3.355519 17 C 6.241875 3.614563 3.609674 2.744537 3.629666 18 C 2.536185 6.237502 9.954117 4.363760 5.632679 19 C 6.530946 2.334156 2.342795 4.862820 4.386408 20 C 7.387510 4.108576 2.353183 4.131898 4.601755 21 C 5.927777 3.531193 5.813440 4.191333 1.341984 22 C 1.717087 5.994489 10.133608 5.113848 5.846545 23 C 7.486019 3.589340 1.339051 4.988948 4.895540 24 C 3.984184 7.608509 11.105651 5.143453 6.575784 25 C 7.091321 5.150872 6.302541 4.039189 2.087819 26 C 4.712211 8.711644 12.413310 6.524686 7.753837 27 C 4.967131 8.001342 11.024521 4.821925 6.575473 28 C 6.085796 9.976382 13.509499 7.435457 8.754275 29 C 6.286276 9.360117 12.239937 5.990065 7.725960 30 C 6.763710 10.269437 13.432739 7.207883 8.743523 31 C 8.195599 11.661042 14.692510 8.434383 9.979238 32 H 2.780062 2.385512 6.064973 3.302415 4.078474 33 H 3.339777 3.898901 7.421390 2.560743 2.075090 34 H 3.322124 2.307349 6.397366 3.349850 2.059538 35 H 4.385144 4.997591 6.963323 2.516112 5.191647 36 H 4.794224 3.979484 5.480746 3.095348 5.152745 37 H 3.836530 4.676241 7.098087 3.839073 5.928339 38 H 5.209751 4.580989 6.364572 0.972290 2.492702 39 H 6.446269 4.490478 4.494808 2.323299 3.870461 40 H 6.937738 2.571416 2.606653 5.834597 5.070308 41 H 8.340398 5.191427 2.595570 4.751841 5.414045 42 H 5.801121 3.097576 5.820408 4.844243 2.129021 43 H 2.454608 6.801167 11.090878 6.153121 6.660134 44 H 8.040630 6.154514 6.757733 4.641766 3.128502 45 H 4.447793 8.705712 12.659863 7.039025 8.048887 46 H 4.889542 7.363800 10.092866 3.864616 5.861333 47 H 6.789966 10.845336 14.507983 8.483658 9.690509 48 H 7.106664 9.822326 12.349212 6.127797 7.988287 6 7 8 9 10 6 N 0.000000 7 N 5.121797 0.000000 8 N 6.964952 2.256122 0.000000 9 N 7.608766 10.655440 12.721936 0.000000 10 C 3.195919 2.982546 4.421962 10.311326 0.000000 11 C 2.488347 4.473781 5.861449 10.036096 1.558918 12 C 3.528810 2.427909 3.602809 10.310042 1.548845 13 C 4.646938 3.363321 4.198168 11.761055 1.535929 14 C 3.029329 5.405036 6.924163 10.111828 2.552272 15 C 1.295592 4.928675 6.478723 8.865632 2.544698 16 C 5.504935 4.192099 4.362496 12.865826 2.575323 17 C 5.470284 3.664815 4.528357 12.151150 2.546785 18 C 1.378549 6.013119 7.780634 6.865786 4.402708 19 C 6.837838 5.089855 4.836102 14.165615 3.864745 20 C 6.809659 4.652807 4.986162 13.508525 3.841014 21 C 6.030299 2.199810 1.321419 12.254429 3.531823 22 C 2.312848 6.490447 7.962306 7.771446 4.785395 23 C 7.377146 5.258669 5.110348 14.434656 4.329455 24 C 2.455485 6.715968 8.640973 5.390402 5.502304 25 C 6.431166 1.322214 1.354708 11.759597 4.084253 26 C 3.734868 7.945935 9.785773 4.831993 6.806064 27 C 2.833248 6.435653 8.537266 4.834920 5.525445 28 C 4.871057 8.785957 10.706634 3.509047 7.895123 29 C 4.216246 7.442383 9.574656 3.511966 6.817187 30 C 5.065679 8.563144 10.612001 2.595417 7.902012 31 C 6.467326 9.690464 11.755187 1.159536 9.222247 32 H 3.326910 4.964704 5.975090 10.935298 2.142043 33 H 2.936143 2.715480 4.201362 9.316495 2.161850 34 H 3.957955 3.303872 3.918313 10.946874 2.197093 35 H 2.795688 5.325160 7.103166 9.321162 2.823313 36 H 4.062475 5.509098 6.830707 11.069859 2.769260 37 H 3.273253 6.411134 7.882499 10.185899 3.500098 38 H 3.756146 2.001382 4.092853 9.610871 1.934247 39 H 5.236985 3.572340 4.858646 11.445095 2.706873 40 H 7.574275 5.905837 5.351404 15.008531 4.727034 41 H 7.550149 5.245226 5.600205 13.917829 4.710083 42 H 6.351538 3.227485 2.150391 12.850273 3.920036 43 H 3.354874 7.336291 8.706463 7.738167 5.801576 44 H 7.157096 2.100975 2.148626 11.960607 4.924215 45 H 4.091562 8.405231 10.096611 5.634338 7.117412 46 H 2.458077 5.626184 7.794998 5.655193 4.718206 47 H 5.835736 9.765866 11.626201 3.488178 8.885233 48 H 4.848439 7.527369 9.715690 3.493030 7.128387 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082939 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863949 4.489797 17 C 3.555957 3.645981 1.394717 3.616385 4.904882 18 C 3.670941 4.385931 5.882256 4.290350 2.217115 19 C 4.451207 4.387506 2.448527 4.884610 5.827831 20 C 4.733972 4.805460 2.437880 4.682197 6.159807 21 C 4.826385 2.529662 3.451436 6.031451 5.402812 22 C 3.915480 4.530427 6.172730 4.771730 2.436427 23 C 5.072797 5.079145 2.793636 5.204051 6.524028 24 C 4.935869 5.490842 7.009848 5.344604 3.583562 25 C 5.611929 3.472436 4.080330 6.529032 6.168006 26 C 6.158713 6.669432 8.315886 6.586314 4.723244 27 C 5.211502 5.672409 6.991370 5.420261 4.117483 28 C 7.349475 7.778484 9.410133 7.667376 5.971330 29 C 6.572354 6.939319 8.257682 6.687227 5.502448 30 C 7.529361 7.897832 9.386761 7.713468 6.299076 31 C 8.909714 9.219968 10.687358 9.026565 7.716495 32 H 1.094018 2.828865 2.627412 2.153140 2.111453 33 H 2.842764 1.091827 3.461257 4.173568 2.617412 34 H 2.742321 1.089221 2.867184 4.223691 3.050067 35 H 2.163913 4.176488 3.550954 1.090368 2.747186 36 H 2.171226 4.247191 2.714196 1.092635 3.446216 37 H 2.164487 4.705739 4.023710 1.092572 2.726992 38 H 3.221839 2.417876 2.722720 3.769854 3.749322 39 H 3.734433 3.886461 2.127910 3.601458 4.925730 40 H 5.168283 5.065817 3.424042 5.673247 6.472388 41 H 5.612469 5.716071 3.422344 5.377186 7.015079 42 H 4.980533 2.865937 3.743296 6.268894 5.552623 43 H 4.951116 5.401033 7.171639 5.816146 3.496374 44 H 6.468725 4.455440 4.879422 7.253235 7.020775 45 H 6.341733 6.891269 8.599828 6.866336 4.849562 46 H 4.559782 5.025070 6.126368 4.693619 3.710016 47 H 8.288346 8.705797 10.403385 8.627825 6.867907 48 H 7.036815 7.339139 8.491974 7.036362 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621682 6.789942 0.000000 19 C 1.383619 2.782381 7.983388 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487646 4.161129 6.813672 4.212254 4.793797 22 C 6.644308 7.271889 1.367388 7.998517 8.540138 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888414 7.760676 1.475648 9.242646 9.133603 25 C 4.662729 4.193666 7.295962 5.277356 4.855294 26 C 9.112948 9.125326 2.510953 10.478898 10.492745 27 C 8.055389 7.514497 2.481610 9.363021 8.893293 28 C 10.298848 10.110876 3.780989 11.657796 11.491547 29 C 9.372018 8.678042 3.761300 10.661646 10.045530 30 C 10.417453 9.913665 4.270406 11.743408 11.291774 31 C 11.764000 11.132001 5.706261 13.075028 12.499808 32 H 2.754740 3.832049 4.311445 3.978483 4.800755 33 H 4.136266 4.474365 3.591144 5.461128 5.727017 34 H 2.925697 4.169658 4.659761 4.208705 5.169076 35 H 4.587822 3.832096 4.098138 5.611678 4.994784 36 H 3.412842 2.987125 5.353036 4.197501 3.843643 37 H 4.583996 4.616381 4.323894 5.549648 5.573302 38 H 4.000689 2.892917 4.896593 5.052335 4.206133 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864705 8.638621 1.082374 3.408568 41 H 3.837791 2.163606 8.896305 3.398124 1.083080 42 H 3.383812 4.640804 7.060552 4.035275 5.154171 43 H 7.560143 8.308710 2.211072 8.903829 9.563798 44 H 5.548151 4.734384 8.026700 6.045164 5.287512 45 H 9.254172 9.528920 2.741252 10.620367 10.868864 46 H 7.274273 6.540494 2.666888 8.539886 7.911075 47 H 11.240562 11.147391 4.656992 12.607110 12.525797 48 H 9.695853 8.747323 4.628862 10.931714 10.082729 21 22 23 24 25 21 C 0.000000 22 C 6.862492 0.000000 23 C 4.793723 8.833706 0.000000 24 C 7.811140 2.540007 9.774893 0.000000 25 C 2.087925 7.700473 5.339136 7.992440 0.000000 26 C 8.931675 3.037015 11.082742 1.399785 9.188721 27 C 7.878749 3.763273 9.707778 1.399728 7.698321 28 C 9.957194 4.417221 12.178444 2.421144 10.001338 29 C 9.021342 4.947065 10.936422 2.420534 8.646585 30 C 9.999419 5.212813 12.114624 2.794988 9.757096 31 C 11.228734 6.624934 13.385364 4.230868 10.833725 32 H 4.830912 4.224760 4.834276 5.692924 5.969449 33 H 3.244509 3.825845 6.113913 4.578343 3.881779 34 H 2.647959 4.482013 5.158037 5.913668 4.134852 35 H 6.334695 4.872578 5.753842 4.900598 6.506166 36 H 6.022786 5.793860 4.352261 6.403394 6.492638 37 H 6.910365 4.664213 5.962955 5.391209 7.550672 38 H 3.711071 5.643523 5.102302 5.563298 3.195963 39 H 4.619216 7.250472 3.371472 7.377848 4.220349 40 H 4.692914 8.503453 2.160548 9.962296 5.997873 41 H 5.606988 9.411278 2.142773 9.805367 5.342062 42 H 1.080417 6.904648 4.870605 8.178487 3.147411 43 H 7.598913 1.079762 9.802711 2.944434 8.502119 44 H 3.131663 8.541819 5.902466 8.587351 1.080221 45 H 9.148759 2.750428 11.338870 2.161118 9.630570 46 H 7.193346 4.020104 8.789902 2.144556 6.896525 47 H 10.856448 5.083091 13.175902 3.404637 10.961721 48 H 9.290607 5.885375 11.076346 3.404058 8.677630 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399357 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807956 6.138677 8.075135 7.516944 8.387215 33 H 5.718875 4.781621 6.787705 6.016355 6.916906 34 H 6.978580 6.316661 8.182709 7.624151 8.468772 35 H 6.199235 4.730707 7.145894 5.910429 7.024132 36 H 7.666248 6.397466 8.729709 7.633955 8.718059 37 H 6.498503 5.637274 7.608771 6.883694 7.779344 38 H 6.920274 5.144987 7.755573 6.216018 7.451769 39 H 8.770520 6.954155 9.648409 8.025148 9.319313 40 H 11.140753 10.190191 12.368400 11.516013 12.542543 41 H 11.187056 9.438278 12.113410 10.512166 11.808688 42 H 9.231412 8.412704 10.340126 9.613923 10.515500 43 H 2.935197 4.300471 4.264967 5.302313 5.289526 44 H 9.786366 8.143339 10.491170 8.971761 10.120275 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229710 3.324492 0.000000 34 H 9.832233 2.600318 1.779572 0.000000 35 H 8.272788 3.058828 4.255708 4.717501 0.000000 36 H 10.003949 2.497817 4.736511 4.539457 1.776682 37 H 9.097637 2.479706 4.891959 4.857301 1.774825 38 H 8.616271 4.034446 2.553443 3.474545 3.463085 39 H 10.468845 4.281067 4.507421 4.623643 3.497831 40 H 13.900811 4.514713 6.141009 4.682634 6.493139 41 H 12.953332 5.773575 6.576043 6.170926 5.545556 42 H 11.793688 4.750619 3.640967 2.545055 6.731806 43 H 6.630669 5.161704 4.657647 5.256093 5.930996 44 H 11.100977 6.907147 4.770756 5.186337 7.115282 45 H 4.585071 6.837363 5.980170 7.034233 6.637941 46 H 4.601957 5.569615 4.236466 5.782416 3.917454 47 H 2.672986 8.953387 7.704747 9.042224 8.149792 48 H 2.675109 8.045881 6.466943 8.128948 6.150960 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805638 0.000000 39 H 3.106212 4.656183 2.418283 0.000000 40 H 5.015894 6.213992 6.027252 4.947688 0.000000 41 H 4.496406 6.265188 4.757436 2.498574 4.295687 42 H 6.249208 7.040900 4.525802 5.268879 4.283327 43 H 6.834161 5.632779 6.630879 8.308569 9.340941 44 H 7.179366 8.307599 3.721488 4.599637 6.795811 45 H 7.954316 6.668952 7.476469 9.284419 11.194586 46 H 5.593601 5.068812 4.187065 5.924867 9.419185 47 H 9.702676 8.500455 8.802336 10.710313 13.280691 48 H 7.897322 7.324997 6.270131 7.989281 11.843307 41 42 43 44 45 41 H 0.000000 42 H 6.057159 0.000000 43 H 10.454123 7.573245 0.000000 44 H 5.576996 4.162660 9.346192 0.000000 45 H 11.632312 9.326104 2.300809 10.309595 0.000000 46 H 8.412645 7.795482 4.762595 7.312943 4.292191 47 H 13.167650 11.193212 4.724832 11.460975 2.458079 48 H 10.446753 9.977058 6.318498 8.879662 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832796 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0786709173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0364873771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2495 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000025 -0.000001492 -0.000001117 2 9 -0.000000025 -0.000000940 -0.000000496 3 9 -0.000000018 0.000000744 -0.000000351 4 8 -0.000000094 0.000000673 0.000000075 5 7 -0.000000173 -0.000000357 0.000001299 6 7 0.000000118 -0.000000159 -0.000000552 7 7 0.000000307 0.000000357 0.000001552 8 7 0.000000078 -0.000000338 0.000002155 9 7 -0.000000083 0.000000896 0.000000552 10 6 -0.000000008 0.000000017 0.000000069 11 6 -0.000000016 -0.000000008 -0.000000864 12 6 -0.000000012 -0.000000497 0.000000458 13 6 0.000000020 0.000000222 -0.000000372 14 6 0.000000026 0.000000361 -0.000001407 15 6 -0.000000083 -0.000000496 -0.000000462 16 6 -0.000000073 -0.000000419 -0.000000104 17 6 0.000000073 0.000001026 0.000000068 18 6 -0.000000126 -0.000000568 -0.000000566 19 6 0.000000120 -0.000000099 -0.000000335 20 6 -0.000000164 0.000001064 -0.000000099 21 6 0.000000059 -0.000000818 0.000001398 22 6 0.000000127 -0.000001309 -0.000000568 23 6 0.000000019 0.000000596 -0.000000432 24 6 0.000000131 -0.000000333 -0.000000283 25 6 -0.000000250 -0.000000009 0.000002090 26 6 0.000000064 -0.000000624 -0.000000425 27 6 -0.000000054 0.000000431 -0.000000017 28 6 -0.000000153 -0.000000461 -0.000000058 29 6 0.000000044 0.000000712 0.000000233 30 6 -0.000000009 0.000000415 0.000000014 31 6 0.000000095 0.000000655 0.000000247 32 1 0.000000077 -0.000000610 -0.000000982 33 1 0.000000037 -0.000000630 0.000000661 34 1 -0.000000022 -0.000001040 0.000000266 35 1 -0.000000014 0.000000900 -0.000001091 36 1 -0.000000018 0.000000732 -0.000001421 37 1 -0.000000035 0.000000294 -0.000001870 38 1 -0.000000024 0.000000745 0.000000713 39 1 0.000000027 0.000001413 0.000000098 40 1 0.000000002 -0.000000580 -0.000000571 41 1 -0.000000037 0.000001688 -0.000000057 42 1 0.000000007 -0.000001156 0.000001235 43 1 0.000000041 -0.000001765 -0.000000738 44 1 0.000000003 0.000000646 0.000002483 45 1 0.000000003 -0.000001188 -0.000000613 46 1 -0.000000033 0.000000687 0.000000032 47 1 0.000000042 -0.000000633 -0.000000246 48 1 -0.000000022 0.000001255 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002483 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000051 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 25 26 34 43 DE= -9.55D-12 DEPred=-2.05D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 0 Eigenvalues --- 0.00183 0.00247 0.00314 0.00370 0.00488 Eigenvalues --- 0.00591 0.01004 0.01199 0.01506 0.01622 Eigenvalues --- 0.01719 0.01821 0.01938 0.02053 0.02106 Eigenvalues --- 0.02151 0.02160 0.02173 0.02192 0.02209 Eigenvalues --- 0.02211 0.02217 0.02225 0.02247 0.02270 Eigenvalues --- 0.02278 0.02286 0.02322 0.02333 0.02486 Eigenvalues --- 0.02509 0.02813 0.02980 0.03872 0.04622 Eigenvalues --- 0.04791 0.05079 0.05242 0.05615 0.05645 Eigenvalues --- 0.05691 0.05829 0.06360 0.06944 0.07205 Eigenvalues --- 0.07918 0.08091 0.08442 0.09316 0.12217 Eigenvalues --- 0.14191 0.14812 0.15408 0.15909 0.15950 Eigenvalues --- 0.15986 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16032 0.16065 0.16109 0.16303 0.17175 Eigenvalues --- 0.17671 0.18917 0.20335 0.21874 0.22125 Eigenvalues --- 0.22720 0.22908 0.23199 0.23803 0.24022 Eigenvalues --- 0.24263 0.24679 0.24771 0.24886 0.25005 Eigenvalues --- 0.25284 0.25671 0.25897 0.26718 0.27132 Eigenvalues --- 0.28023 0.29306 0.29505 0.30958 0.31413 Eigenvalues --- 0.32315 0.32655 0.33552 0.34116 0.34516 Eigenvalues --- 0.34559 0.34670 0.34837 0.34978 0.35179 Eigenvalues --- 0.35430 0.35485 0.35502 0.35556 0.35636 Eigenvalues --- 0.35666 0.35733 0.36013 0.36118 0.36365 Eigenvalues --- 0.37048 0.39952 0.41054 0.42006 0.42481 Eigenvalues --- 0.42971 0.43403 0.44746 0.45816 0.46390 Eigenvalues --- 0.46709 0.46936 0.47318 0.47629 0.47833 Eigenvalues --- 0.47994 0.49183 0.49763 0.50086 0.52069 Eigenvalues --- 0.52897 0.53475 0.54865 0.56154 0.61192 Eigenvalues --- 0.63245 0.65328 1.27947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.06487107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83136167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 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-0.00000 -3.12965 D102 0.02638 -0.00000 0.00000 -0.00001 -0.00001 0.02638 D103 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01006 D104 -3.11709 -0.00000 0.00000 -0.00001 -0.00001 -3.11710 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00903 -0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.763713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719702 2.594766 2 9 0 -3.548506 -0.954853 1.778523 3 9 0 -6.994531 -0.945073 -1.383004 4 8 0 -0.814693 0.222594 -1.278023 5 7 0 -2.097954 2.014385 0.698588 6 7 0 1.549813 -1.063090 0.252814 7 7 0 -1.832684 2.723075 -0.422903 8 7 0 -3.638133 3.568446 0.633406 9 7 0 8.612153 1.019680 -1.665187 10 6 0 -1.509664 -0.228785 -0.144025 11 6 0 -0.881543 -1.592050 0.276924 12 6 0 -1.347338 0.810980 0.992399 13 6 0 -2.997373 -0.431837 -0.467395 14 6 0 -0.813227 -2.562899 -0.906245 15 6 0 0.483072 -1.423734 0.893563 16 6 0 -3.942580 -0.781209 0.494754 17 6 0 -3.470306 -0.266412 -1.769011 18 6 0 2.649742 -0.992354 1.080793 19 6 0 -5.287166 -0.959099 0.221176 20 6 0 -4.810817 -0.435673 -2.096709 21 6 0 -3.181658 2.524960 1.303418 22 6 0 2.404305 -1.311079 2.387669 23 6 0 -5.698476 -0.778907 -1.090281 24 6 0 3.943159 -0.575761 0.505415 25 6 0 -2.782855 3.642508 -0.414567 26 6 0 5.141580 -0.713948 1.215407 27 6 0 3.975167 -0.026266 -0.781547 28 6 0 6.343819 -0.303468 0.662335 29 6 0 5.172806 0.385604 -1.344648 30 6 0 6.363288 0.250376 -0.622609 31 6 0 7.607157 0.675817 -1.200142 32 1 0 -1.539510 -2.010876 1.044087 33 1 0 -0.290328 1.069775 1.080949 34 1 0 -1.705025 0.422714 1.945137 35 1 0 -0.146064 -2.170479 -1.674232 36 1 0 -1.805646 -2.709199 -1.339318 37 1 0 -0.434468 -3.531940 -0.572755 38 1 0 -0.993023 1.173789 -1.371698 39 1 0 -2.753564 -0.004773 -2.537702 40 1 0 -5.985370 -1.226431 1.003850 41 1 0 -5.166832 -0.304925 -3.111214 42 1 0 -3.589794 2.111634 2.214400 43 1 0 3.087505 -1.316032 3.223790 44 1 0 -2.853479 4.391706 -1.189546 45 1 0 5.144371 -1.157859 2.205029 46 1 0 3.046706 0.073284 -1.331494 47 1 0 7.268792 -0.414854 1.216633 48 1 0 5.191317 0.813053 -2.340796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606253 4.266449 6.290061 0.000000 5 N 5.064251 3.476598 6.088340 2.960450 0.000000 6 N 2.560556 5.322815 8.700324 3.096341 4.793305 7 N 5.959197 4.617085 6.404824 2.831950 1.352905 8 N 7.145794 4.666857 5.975212 4.777039 2.188951 9 N 9.352722 12.792167 15.732402 9.468403 11.012868 10 C 3.850640 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367304 2.390661 3.829337 12 C 3.656293 2.929386 6.373151 2.405145 1.448424 13 C 5.007410 2.370958 4.132677 2.418572 2.855253 14 C 3.925562 4.156386 6.407276 2.810194 5.017722 15 C 1.747183 4.154109 7.831119 3.018339 4.303530 16 C 5.225516 1.354072 3.587092 3.732832 3.355524 17 C 6.241873 3.614563 3.609674 2.744536 3.629659 18 C 2.536185 6.237508 9.954121 4.363761 5.632688 19 C 6.530945 2.334156 2.342795 4.862819 4.386411 20 C 7.387510 4.108576 2.353183 4.131897 4.601749 21 C 5.927764 3.531203 5.813432 4.191331 1.341984 22 C 1.717087 5.994490 10.133610 5.113843 5.846541 23 C 7.486019 3.589340 1.339051 4.988947 4.895538 24 C 3.984185 7.608519 11.105655 5.143459 6.575806 25 C 7.091304 5.150883 6.302538 4.039187 2.087819 26 C 4.712210 8.711643 12.413313 6.524683 7.753822 27 C 4.967134 8.001368 11.024529 4.821947 6.575549 28 C 6.085796 9.976386 13.509503 7.435457 8.754273 29 C 6.286280 9.360144 12.239945 5.990087 7.726039 30 C 6.763713 10.269453 13.432745 7.207894 8.743563 31 C 8.195602 11.661061 14.692516 8.434395 9.979284 32 H 2.780063 2.385507 6.064979 3.302415 4.078474 33 H 3.339757 3.898904 7.421389 2.560746 2.075090 34 H 3.322114 2.307352 6.397362 3.349851 2.059537 35 H 4.385145 4.997587 6.963328 2.516117 5.191651 36 H 4.794232 3.979475 5.480747 3.095344 5.152741 37 H 3.836544 4.676228 7.098085 3.839075 5.928340 38 H 5.209737 4.580994 6.364574 0.972290 2.492701 39 H 6.446267 4.490478 4.494808 2.323297 3.870452 40 H 6.937738 2.571416 2.606653 5.834597 5.070313 41 H 8.340399 5.191427 2.595570 4.751840 5.414037 42 H 5.801112 3.097585 5.820396 4.844241 2.129021 43 H 2.454607 6.801168 11.090880 6.153116 6.660128 44 H 8.040613 6.154526 6.757732 4.641764 3.128502 45 H 4.447791 8.705701 12.659866 7.039015 8.048836 46 H 4.889547 7.363837 10.092876 3.864654 5.861453 47 H 6.789965 10.845333 14.507985 8.483653 9.690485 48 H 7.106669 9.822361 12.349221 6.127828 7.988399 6 7 8 9 10 6 N 0.000000 7 N 5.121809 0.000000 8 N 6.964967 2.256122 0.000000 9 N 7.608765 10.655489 12.721999 0.000000 10 C 3.195926 2.982548 4.421961 10.311342 0.000000 11 C 2.488347 4.473782 5.861448 10.036094 1.558918 12 C 3.528825 2.427909 3.602809 10.310081 1.548845 13 C 4.646943 3.363324 4.198166 11.761067 1.535929 14 C 3.029323 5.405037 6.924161 10.111807 2.552272 15 C 1.295592 4.928674 6.478724 8.865632 2.544698 16 C 5.504940 4.192107 4.362500 12.865841 2.575323 17 C 5.470289 3.664811 4.528344 12.151157 2.546784 18 C 1.378549 6.013123 7.780644 6.865787 4.402712 19 C 6.837842 5.089861 4.836104 14.165627 3.864745 20 C 6.809664 4.652805 4.986149 13.508530 3.841014 21 C 6.030314 2.199810 1.321419 12.254487 3.531822 22 C 2.312847 6.490438 7.962303 7.771451 4.785393 23 C 7.377150 5.258671 5.110341 14.434664 4.329455 24 C 2.455484 6.715985 8.640997 5.390403 5.502312 25 C 6.431179 1.322215 1.354708 11.759655 4.084252 26 C 3.734873 7.945914 9.785754 4.831994 6.806062 27 C 2.833240 6.435731 8.537352 4.834921 5.525470 28 C 4.871061 8.785949 10.706630 3.509047 7.895125 29 C 4.216240 7.442464 9.574749 3.511966 6.817211 30 C 5.065679 8.563182 10.612049 2.595417 7.902026 31 C 6.467326 9.690509 11.755243 1.159536 9.222262 32 H 3.326909 4.964705 5.975090 10.935295 2.142043 33 H 2.936161 2.715480 4.201363 9.316541 2.161851 34 H 3.957972 3.303872 3.918313 10.946916 2.197092 35 H 2.795677 5.325165 7.103168 9.321135 2.823317 36 H 4.062469 5.509097 6.830700 11.069835 2.769257 37 H 3.273248 6.411136 7.882497 10.185873 3.500098 38 H 3.756152 2.001382 4.092852 9.610894 1.934247 39 H 5.236990 3.572331 4.858629 11.445099 2.706873 40 H 7.574280 5.905846 5.351410 15.008545 4.727035 41 H 7.550153 5.245221 5.600187 13.917830 4.710083 42 H 6.351555 3.227485 2.150390 12.850333 3.920034 43 H 3.354874 7.336281 8.706459 7.738177 5.801573 44 H 7.157107 2.100975 2.148626 11.960665 4.924215 45 H 4.091574 8.405175 10.096551 5.634337 7.117402 46 H 2.458062 5.626311 7.795131 5.655193 4.718245 47 H 5.835742 9.765836 11.626171 3.488179 8.885229 48 H 4.848430 7.527489 9.715825 3.493030 7.128420 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863944 4.489797 17 C 3.555960 3.645977 1.394717 3.616391 4.904884 18 C 3.670942 4.385941 5.882259 4.290347 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827833 20 C 4.733976 4.805457 2.437880 4.682203 6.159810 21 C 4.826384 2.529662 3.451432 6.031449 5.402815 22 C 3.915480 4.530424 6.172729 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204052 6.524030 24 C 4.935869 5.490862 7.009855 5.344596 3.583562 25 C 5.611928 3.472436 4.080330 6.529032 6.168005 26 C 6.158719 6.669422 8.315887 6.586330 4.723248 27 C 5.211494 5.672471 6.991388 5.420219 4.117480 28 C 7.349479 7.778486 9.410135 7.667384 5.971333 29 C 6.572347 6.939381 8.257700 6.687185 5.502445 30 C 7.529360 7.897865 9.386772 7.713451 6.299076 31 C 8.909712 9.220005 10.687370 9.026545 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617412 34 H 2.742322 1.089221 2.867182 4.223691 3.050073 35 H 2.163913 4.176491 3.550958 1.090368 2.747183 36 H 2.171226 4.247188 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726995 38 H 3.221839 2.417876 2.722723 3.769855 3.749318 39 H 3.734438 3.886455 2.127910 3.601467 4.925733 40 H 5.168283 5.065818 3.424042 5.673242 6.472390 41 H 5.612474 5.716066 3.422344 5.377193 7.015083 42 H 4.980533 2.865937 3.743291 6.268892 5.552627 43 H 4.951116 5.401030 7.171638 5.816148 3.496374 44 H 6.468725 4.455439 4.879423 7.253235 7.020773 45 H 6.341747 6.891233 8.599823 6.866377 4.849571 46 H 4.559768 5.025166 6.126395 4.693546 3.710008 47 H 8.288354 8.705783 10.403384 8.627846 6.867911 48 H 7.036803 7.339223 8.491998 7.036301 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789945 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487649 4.161117 6.813683 4.212253 4.793784 22 C 6.644309 7.271889 1.367388 7.998519 8.540139 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888422 7.760681 1.475648 9.242653 9.133607 25 C 4.662736 4.193657 7.295968 5.277360 4.855286 26 C 9.112948 9.125328 2.510954 10.478899 10.492748 27 C 8.055408 7.514507 2.481610 9.363036 8.893300 28 C 10.298851 10.110878 3.780990 11.657799 11.491550 29 C 9.372038 8.678052 3.761301 10.661662 10.045537 30 C 10.417465 9.913671 4.270408 11.743418 11.291778 31 C 11.764014 11.132007 5.706262 13.075039 12.499813 32 H 2.754740 3.832055 4.311445 3.978485 4.800762 33 H 4.136268 4.474363 3.591154 5.461128 5.727015 34 H 2.925696 4.169653 4.659775 4.208703 5.169071 35 H 4.587821 3.832106 4.098130 5.611679 4.994794 36 H 3.412836 2.987129 5.353033 4.197496 3.843646 37 H 4.583987 4.616385 4.323895 5.549640 5.573305 38 H 4.000693 2.892916 4.896593 5.052338 4.206134 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383812 4.640791 7.060567 4.035271 5.154157 43 H 7.560143 8.308709 2.211073 8.903831 9.563798 44 H 5.548158 4.734376 8.026704 6.045170 5.287505 45 H 9.254166 9.528920 2.741254 10.620364 10.868867 46 H 7.274301 6.540509 2.666888 8.539908 7.911085 47 H 11.240560 11.147391 4.656993 12.607110 12.525798 48 H 9.695880 8.747336 4.628862 10.931735 10.082737 21 22 23 24 25 21 C 0.000000 22 C 6.862491 0.000000 23 C 4.793715 8.833708 0.000000 24 C 7.811165 2.540009 9.774898 0.000000 25 C 2.087925 7.700466 5.339134 7.992461 0.000000 26 C 8.931661 3.037011 11.082744 1.399785 9.188699 27 C 7.878831 3.763281 9.707788 1.399728 7.698405 28 C 9.957194 4.417220 12.178447 2.421144 10.001331 29 C 9.021428 4.947072 10.936432 2.420534 8.646676 30 C 9.999465 5.212817 12.114631 2.794989 9.757139 31 C 11.228788 6.624939 13.385371 4.230869 10.833777 32 H 4.830911 4.224761 4.834281 5.692924 5.969450 33 H 3.244510 3.825838 6.113912 4.578367 3.881779 34 H 2.647959 4.482016 5.158033 5.913691 4.134851 35 H 6.334697 4.872575 5.753847 4.900584 6.506170 36 H 6.022780 5.793863 4.352261 6.403386 6.492633 37 H 6.910362 4.664221 5.962952 5.391202 7.550672 38 H 3.711069 5.643514 5.102304 5.563306 3.195962 39 H 4.619201 7.250471 3.371472 7.377851 4.220334 40 H 4.692917 8.503456 2.160548 9.962304 5.997881 41 H 5.606972 9.411279 2.142773 9.805370 5.342048 42 H 1.080417 6.904651 4.870594 8.178515 3.147410 43 H 7.598911 1.079762 9.802713 2.944437 8.502110 44 H 3.131663 8.541810 5.902466 8.587370 1.080221 45 H 9.148706 2.750418 11.338871 2.161119 9.630510 46 H 7.193469 4.020113 8.789916 2.144556 6.896658 47 H 10.856424 5.083087 13.175903 3.404638 10.961688 48 H 9.290728 5.885384 11.076358 3.404059 8.677764 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807961 6.138671 8.075138 7.516938 8.387213 33 H 5.718861 4.781699 6.787706 6.016431 6.916945 34 H 6.978575 6.316721 8.182714 7.624213 8.468807 35 H 6.199248 4.730654 7.145898 5.910377 7.024109 36 H 7.666263 6.397424 8.729715 7.633912 8.718040 37 H 6.498532 5.637218 7.608788 6.883639 7.779324 38 H 6.920261 5.145029 7.755568 6.216060 7.451787 39 H 8.770522 6.954161 9.648411 8.025154 9.319317 40 H 11.140754 10.190208 12.368403 11.516031 12.542555 41 H 11.187059 9.438281 12.113412 10.512168 11.808690 42 H 9.231402 8.412785 10.340130 9.614008 10.515547 43 H 2.935188 4.300484 4.264965 5.302327 5.289534 44 H 9.786341 8.143424 10.491159 8.971854 10.120318 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229754 3.324489 0.000000 34 H 9.832272 2.600316 1.779572 0.000000 35 H 8.272762 3.058828 4.255712 4.717504 0.000000 36 H 10.003927 2.497820 4.736509 4.539454 1.776682 37 H 9.097614 2.479704 4.891962 4.857301 1.774825 38 H 8.616293 4.034446 2.553444 3.474544 3.463090 39 H 10.468849 4.281074 4.507418 4.623638 3.497845 40 H 13.900824 4.514714 6.141010 4.682633 6.493138 41 H 12.953333 5.773583 6.576041 6.170920 5.545568 42 H 11.793743 4.750619 3.640969 2.545055 6.731807 43 H 6.630678 5.161703 4.657639 5.256095 5.930992 44 H 11.101029 6.907148 4.770756 5.186336 7.115286 45 H 4.585070 6.837375 5.980123 7.034201 6.637979 46 H 4.601957 5.569604 4.236587 5.782505 3.917362 47 H 2.672987 8.953393 7.704728 9.042214 8.149810 48 H 2.675109 8.045871 6.467045 8.129029 6.150886 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805640 0.000000 39 H 3.106219 4.656192 2.418279 0.000000 40 H 5.015888 6.213981 6.027256 4.947688 0.000000 41 H 4.496412 6.265194 4.757435 2.498574 4.295687 42 H 6.249202 7.040897 4.525801 5.268865 4.283327 43 H 6.834164 5.632788 6.630869 8.308567 9.340944 44 H 7.179362 8.307599 3.721488 4.599623 6.795821 45 H 7.954356 6.669017 7.476441 9.284421 11.194582 46 H 5.593531 5.068718 4.187140 5.924876 9.419208 47 H 9.702696 8.500491 8.802320 10.710313 13.280691 48 H 7.897259 7.324916 6.270195 7.989289 11.843330 41 42 43 44 45 41 H 0.000000 42 H 6.057142 0.000000 43 H 10.454123 7.573248 0.000000 44 H 5.576984 4.162660 9.346181 0.000000 45 H 11.632319 9.326055 2.300781 10.309530 0.000000 46 H 8.412648 7.795599 4.762612 7.313078 4.292191 47 H 13.167653 11.193193 4.724824 11.460938 2.458077 48 H 10.446754 9.977175 6.318516 8.879802 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778643503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356808292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3242 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000052 -0.000001444 -0.000000897 2 9 0.000000050 -0.000001003 -0.000000432 3 9 -0.000000013 0.000000731 -0.000000377 4 8 0.000000024 0.000000767 0.000000215 5 7 0.000000060 -0.000000429 0.000001109 6 7 0.000000085 -0.000000121 -0.000000543 7 7 -0.000000026 0.000000224 0.000001577 8 7 -0.000000043 -0.000000374 0.000001993 9 7 0.000000016 0.000000924 0.000000494 10 6 -0.000000043 0.000000075 -0.000000090 11 6 -0.000000002 -0.000000205 -0.000000794 12 6 -0.000000018 -0.000000554 0.000000486 13 6 -0.000000011 0.000000255 -0.000000107 14 6 -0.000000026 0.000000497 -0.000001310 15 6 -0.000000066 -0.000000552 -0.000000678 16 6 0.000000014 -0.000000261 -0.000000348 17 6 -0.000000010 0.000000931 -0.000000041 18 6 0.000000065 -0.000000649 -0.000000479 19 6 0.000000023 -0.000000147 -0.000000383 20 6 -0.000000005 0.000001139 -0.000000136 21 6 0.000000000 -0.000000691 0.000001528 22 6 0.000000002 -0.000001256 -0.000000771 23 6 -0.000000042 0.000000575 -0.000000305 24 6 -0.000000042 -0.000000278 -0.000000342 25 6 0.000000038 0.000000215 0.000002100 26 6 0.000000011 -0.000000644 -0.000000399 27 6 0.000000044 0.000000405 -0.000000010 28 6 0.000000062 -0.000000345 -0.000000268 29 6 -0.000000046 0.000000739 0.000000220 30 6 -0.000000015 0.000000312 0.000000156 31 6 -0.000000101 0.000000628 0.000000368 32 1 0.000000015 -0.000000584 -0.000001031 33 1 0.000000006 -0.000000604 0.000000630 34 1 0.000000025 -0.000001085 0.000000334 35 1 -0.000000014 0.000000904 -0.000001144 36 1 -0.000000008 0.000000716 -0.000001401 37 1 0.000000001 0.000000302 -0.000001870 38 1 -0.000000034 0.000000699 0.000000729 39 1 -0.000000049 0.000001363 0.000000084 40 1 0.000000006 -0.000000562 -0.000000537 41 1 -0.000000035 0.000001678 -0.000000047 42 1 0.000000033 -0.000001246 0.000001289 43 1 0.000000036 -0.000001767 -0.000000696 44 1 -0.000000024 0.000000620 0.000002500 45 1 0.000000042 -0.000001264 -0.000000643 46 1 -0.000000001 0.000000768 0.000000081 47 1 0.000000002 -0.000000713 -0.000000280 48 1 -0.000000037 0.000001311 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002500 RMS 0.000000702 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 0.000000043 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 25 26 34 44 DE= 2.77D-11 DEPred=-2.76D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 0 Eigenvalues --- 0.00172 0.00237 0.00302 0.00356 0.00501 Eigenvalues --- 0.00590 0.00989 0.01191 0.01507 0.01622 Eigenvalues --- 0.01719 0.01822 0.01937 0.02054 0.02106 Eigenvalues --- 0.02150 0.02163 0.02175 0.02193 0.02209 Eigenvalues --- 0.02211 0.02216 0.02226 0.02247 0.02271 Eigenvalues --- 0.02278 0.02286 0.02321 0.02337 0.02488 Eigenvalues --- 0.02511 0.02829 0.03017 0.03864 0.04658 Eigenvalues --- 0.04802 0.05084 0.05212 0.05600 0.05637 Eigenvalues --- 0.05693 0.05859 0.06390 0.06983 0.07342 Eigenvalues --- 0.07898 0.08102 0.08486 0.09321 0.12258 Eigenvalues --- 0.14139 0.14917 0.15402 0.15907 0.15956 Eigenvalues --- 0.15988 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16032 0.16069 0.16111 0.16340 0.17146 Eigenvalues --- 0.17684 0.18961 0.20513 0.21876 0.22094 Eigenvalues --- 0.22713 0.22878 0.23203 0.23813 0.24018 Eigenvalues --- 0.24273 0.24663 0.24776 0.24898 0.25010 Eigenvalues --- 0.25281 0.25705 0.25901 0.26749 0.27134 Eigenvalues --- 0.28034 0.29145 0.29479 0.30996 0.31429 Eigenvalues --- 0.32416 0.32683 0.33527 0.34115 0.34517 Eigenvalues --- 0.34560 0.34674 0.34838 0.34983 0.35167 Eigenvalues --- 0.35430 0.35486 0.35503 0.35559 0.35637 Eigenvalues --- 0.35672 0.35740 0.36013 0.36126 0.36354 Eigenvalues --- 0.37042 0.39955 0.41079 0.42006 0.42494 Eigenvalues --- 0.42906 0.43440 0.44668 0.45827 0.46411 Eigenvalues --- 0.46708 0.46952 0.47344 0.47627 0.47846 Eigenvalues --- 0.47995 0.49242 0.49789 0.50037 0.52102 Eigenvalues --- 0.52922 0.53476 0.54886 0.56199 0.61187 Eigenvalues --- 0.63203 0.65251 1.27966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.78269815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51193 0.48807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64521 0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 -0.00000 0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 -0.00000 0.00000 1.93026 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 0.00000 1.87907 A24 1.89662 0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 0.00000 2.10510 A29 2.03105 0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89346 0.00000 -0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 0.00000 1.98577 A37 2.11483 0.00000 -0.00000 0.00000 0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 -0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 A41 2.15912 0.00000 0.00000 -0.00000 0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 0.00000 2.09460 A45 2.00299 -0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07105 -0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 A49 2.11256 0.00000 -0.00000 0.00000 0.00000 2.11256 A50 2.12330 0.00000 0.00000 -0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 -0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 -0.00000 0.00000 0.00000 2.09422 A54 1.92930 -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 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.339714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719705 2.594769 2 9 0 -3.548505 -0.954839 1.778528 3 9 0 -6.994532 -0.945074 -1.382998 4 8 0 -0.814691 0.222585 -1.278026 5 7 0 -2.097949 2.014387 0.698577 6 7 0 1.549811 -1.063091 0.252816 7 7 0 -1.832680 2.723071 -0.422918 8 7 0 -3.638131 3.568446 0.633385 9 7 0 8.612148 1.019698 -1.665179 10 6 0 -1.509663 -0.228787 -0.144025 11 6 0 -0.881544 -1.592051 0.276930 12 6 0 -1.347334 0.810984 0.992393 13 6 0 -2.997373 -0.431838 -0.467393 14 6 0 -0.813231 -2.562906 -0.906234 15 6 0 0.483071 -1.423735 0.893568 16 6 0 -3.942579 -0.781203 0.494758 17 6 0 -3.470305 -0.266421 -1.769010 18 6 0 2.649741 -0.992357 1.080794 19 6 0 -5.287166 -0.959092 0.221182 20 6 0 -4.810817 -0.435683 -2.096707 21 6 0 -3.181654 2.524964 1.303404 22 6 0 2.404307 -1.311083 2.387670 23 6 0 -5.698476 -0.778908 -1.090276 24 6 0 3.943158 -0.575762 0.505416 25 6 0 -2.782851 3.642503 -0.414588 26 6 0 5.141584 -0.713990 1.215390 27 6 0 3.975159 -0.026221 -0.781527 28 6 0 6.343823 -0.303505 0.662319 29 6 0 5.172796 0.385655 -1.344626 30 6 0 6.363284 0.250385 -0.622604 31 6 0 7.607153 0.675832 -1.200136 32 1 0 -1.539512 -2.010872 1.044096 33 1 0 -0.290324 1.069778 1.080940 34 1 0 -1.705020 0.422723 1.945134 35 1 0 -0.146069 -2.170492 -1.674224 36 1 0 -1.805650 -2.709208 -1.339304 37 1 0 -0.434473 -3.531946 -0.572739 38 1 0 -0.993022 1.173779 -1.371706 39 1 0 -2.753563 -0.004789 -2.537704 40 1 0 -5.985370 -1.226417 1.003858 41 1 0 -5.166831 -0.304941 -3.111213 42 1 0 -3.589790 2.111643 2.214388 43 1 0 3.087509 -1.316033 3.223790 44 1 0 -2.853477 4.391697 -1.189571 45 1 0 5.144380 -1.157939 2.204994 46 1 0 3.046693 0.073361 -1.331460 47 1 0 7.268801 -0.414925 1.216603 48 1 0 5.191302 0.813139 -2.340758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606256 4.266449 6.290061 0.000000 5 N 5.064259 3.476595 6.088340 2.960450 0.000000 6 N 2.560557 5.322814 8.700322 3.096339 4.793301 7 N 5.959206 4.617082 6.404823 2.831950 1.352905 8 N 7.145803 4.666850 5.975206 4.777037 2.188951 9 N 9.352720 12.792161 15.732400 9.468399 11.012853 10 C 3.850644 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367303 2.390661 3.829337 12 C 3.656300 2.929384 6.373151 2.405145 1.448424 13 C 5.007413 2.370958 4.132677 2.418572 2.855253 14 C 3.925559 4.156388 6.407274 2.810194 5.017722 15 C 1.747183 4.154110 7.831118 3.018340 4.303530 16 C 5.225519 1.354072 3.587092 3.732832 3.355522 17 C 6.241875 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237507 9.954120 4.363761 5.632687 19 C 6.530947 2.334156 2.342795 4.862819 4.386409 20 C 7.387511 4.108576 2.353183 4.131897 4.601750 21 C 5.927773 3.531197 5.813428 4.191329 1.341984 22 C 1.717087 5.994492 10.133611 5.113845 5.846546 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608517 11.105654 5.143457 6.575801 25 C 7.091313 5.150877 6.302534 4.039186 2.087819 26 C 4.712210 8.711647 12.413313 6.524685 7.753837 27 C 4.967133 8.001358 11.024525 4.821937 6.575517 28 C 6.085795 9.976388 13.509502 7.435458 8.754282 29 C 6.286278 9.360134 12.239942 5.990078 7.726007 30 C 6.763712 10.269449 13.432742 7.207890 8.743552 31 C 8.195601 11.661056 14.692514 8.434391 9.979271 32 H 2.780063 2.385509 6.064978 3.302415 4.078474 33 H 3.339766 3.898903 7.421389 2.560745 2.075090 34 H 3.322121 2.307351 6.397363 3.349850 2.059537 35 H 4.385143 4.997588 6.963326 2.516117 5.191650 36 H 4.794229 3.979476 5.480745 3.095345 5.152742 37 H 3.836537 4.676231 7.098084 3.839075 5.928339 38 H 5.209743 4.580992 6.364572 0.972290 2.492701 39 H 6.446268 4.490478 4.494808 2.323297 3.870454 40 H 6.937741 2.571416 2.606653 5.834597 5.070311 41 H 8.340400 5.191427 2.595570 4.751840 5.414039 42 H 5.801120 3.097578 5.820393 4.844240 2.129021 43 H 2.454608 6.801171 11.090881 6.153118 6.660134 44 H 8.040622 6.154520 6.757727 4.641763 3.128502 45 H 4.447791 8.705710 12.659865 7.039021 8.048869 46 H 4.889545 7.363821 10.092871 3.864636 5.861397 47 H 6.789965 10.845339 14.507985 8.483657 9.690506 48 H 7.106666 9.822347 12.349217 6.127815 7.988350 6 7 8 9 10 6 N 0.000000 7 N 5.121805 0.000000 8 N 6.964963 2.256122 0.000000 9 N 7.608766 10.655473 12.721982 0.000000 10 C 3.195924 2.982547 4.421959 10.311337 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558918 12 C 3.528822 2.427909 3.602809 10.310070 1.548845 13 C 4.646941 3.363323 4.198161 11.761063 1.535929 14 C 3.029325 5.405037 6.924158 10.111815 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504939 4.192105 4.362493 12.865836 2.575323 17 C 5.470286 3.664812 4.528341 12.151154 2.546784 18 C 1.378549 6.013123 7.780644 6.865786 4.402711 19 C 6.837841 5.089859 4.836096 14.165623 3.864744 20 C 6.809662 4.652805 4.986145 13.508528 3.841014 21 C 6.030310 2.199810 1.321419 12.254472 3.531820 22 C 2.312847 6.490444 7.962309 7.771448 4.785395 23 C 7.377149 5.258670 5.110334 14.434661 4.329455 24 C 2.455485 6.715981 8.640993 5.390403 5.502310 25 C 6.431175 1.322215 1.354708 11.759638 4.084251 26 C 3.734870 7.945930 9.785775 4.831993 6.806065 27 C 2.833245 6.435697 8.537316 4.834920 5.525460 28 C 4.871059 8.785961 10.706645 3.509047 7.895126 29 C 4.216243 7.442429 9.574712 3.511966 6.817202 30 C 5.065679 8.563170 10.612037 2.595417 7.902021 31 C 6.467326 9.690495 11.755229 1.159536 9.222257 32 H 3.326909 4.964705 5.975088 10.935297 2.142043 33 H 2.936156 2.715479 4.201364 9.316527 2.161850 34 H 3.957968 3.303872 3.918313 10.946903 2.197093 35 H 2.795680 5.325165 7.103165 9.321145 2.823316 36 H 4.062471 5.509097 6.830697 11.069844 2.769257 37 H 3.273250 6.411136 7.882494 10.185884 3.500098 38 H 3.756150 2.001382 4.092849 9.610887 1.934247 39 H 5.236987 3.572333 4.858628 11.445097 2.706873 40 H 7.574278 5.905843 5.351401 15.008541 4.727035 41 H 7.550150 5.245222 5.600184 13.917829 4.710083 42 H 6.351551 3.227485 2.150391 12.850317 3.920032 43 H 3.354874 7.336287 8.706467 7.738171 5.801575 44 H 7.157104 2.100975 2.148626 11.960649 4.924213 45 H 4.091567 8.405209 10.096592 5.634337 7.117409 46 H 2.458070 5.626250 7.795069 5.655193 4.718228 47 H 5.835739 9.765859 11.626200 3.488178 8.885234 48 H 4.848435 7.527435 9.715767 3.493030 7.128406 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863945 4.489798 17 C 3.555959 3.645978 1.394717 3.616389 4.904883 18 C 3.670941 4.385939 5.882258 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827832 20 C 4.733975 4.805458 2.437880 4.682200 6.159809 21 C 4.826383 2.529662 3.451429 6.031447 5.402815 22 C 3.915480 4.530428 6.172730 4.771731 2.436427 23 C 5.072798 5.079144 2.793636 5.204050 6.524030 24 C 4.935869 5.490857 7.009853 5.344598 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168006 26 C 6.158716 6.669433 8.315888 6.586319 4.723246 27 C 5.211499 5.672445 6.991380 5.420240 4.117482 28 C 7.349477 7.778492 9.410136 7.667377 5.971332 29 C 6.572351 6.939356 8.257693 6.687205 5.502447 30 C 7.529361 7.897856 9.386768 7.713457 6.299076 31 C 8.909713 9.219994 10.687366 9.026553 7.716496 32 H 1.094018 2.828865 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173570 2.617413 34 H 2.742322 1.089221 2.867183 4.223692 3.050073 35 H 2.163913 4.176491 3.550956 1.090368 2.747184 36 H 2.171227 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769855 3.749320 39 H 3.734437 3.886457 2.127910 3.601465 4.925732 40 H 5.168283 5.065818 3.424042 5.673242 6.472390 41 H 5.612473 5.716067 3.422344 5.377190 7.015082 42 H 4.980531 2.865937 3.743288 6.268890 5.552627 43 H 4.951116 5.401034 7.171640 5.816147 3.496374 44 H 6.468723 4.455439 4.879420 7.253233 7.020774 45 H 6.341739 6.891257 8.599827 6.866353 4.849566 46 H 4.559777 5.025122 6.126383 4.693584 3.710013 47 H 8.288350 8.705797 10.403386 8.627832 6.867909 48 H 7.036810 7.339187 8.491988 7.036331 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789944 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487643 4.161115 6.813683 4.212248 4.793783 22 C 6.644310 7.271889 1.367388 7.998520 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888420 7.760679 1.475648 9.242651 9.133605 25 C 4.662730 4.193655 7.295969 5.277355 4.855283 26 C 9.112950 9.125327 2.510953 10.478900 10.492747 27 C 8.055400 7.514503 2.481610 9.363030 8.893297 28 C 10.298852 10.110878 3.780989 11.657800 11.491549 29 C 9.372031 8.678047 3.761301 10.661655 10.045534 30 C 10.417461 9.913668 4.270407 11.743415 11.291776 31 C 11.764010 11.132005 5.706261 13.075036 12.499811 32 H 2.754740 3.832054 4.311445 3.978485 4.800760 33 H 4.136267 4.474363 3.591153 5.461128 5.727015 34 H 2.925696 4.169654 4.659773 4.208704 5.169072 35 H 4.587821 3.832103 4.098131 5.611678 4.994790 36 H 3.412836 2.987127 5.353034 4.197496 3.843644 37 H 4.583988 4.616383 4.323894 5.549641 5.573303 38 H 4.000692 2.892915 4.896594 5.052336 4.206133 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383807 4.640790 7.060566 4.035266 5.154155 43 H 7.560146 8.308710 2.211072 8.903833 9.563799 44 H 5.548153 4.734373 8.026705 6.045164 5.287501 45 H 9.254171 9.528920 2.741253 10.620367 10.868866 46 H 7.274289 6.540502 2.666888 8.539898 7.911080 47 H 11.240563 11.147391 4.656993 12.607112 12.525798 48 H 9.695869 8.747330 4.628862 10.931726 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862496 0.000000 23 C 4.793711 8.833709 0.000000 24 C 7.811161 2.540008 9.774896 0.000000 25 C 2.087925 7.700473 5.339129 7.992457 0.000000 26 C 8.931678 3.037013 11.082744 1.399785 9.188718 27 C 7.878797 3.763277 9.707784 1.399728 7.698369 28 C 9.957206 4.417220 12.178447 2.421144 10.001345 29 C 9.021394 4.947068 10.936428 2.420534 8.646639 30 C 9.999454 5.212815 12.114628 2.794989 9.757128 31 C 11.228774 6.624936 13.385368 4.230869 10.833763 32 H 4.830909 4.224761 4.834280 5.692924 5.969448 33 H 3.244511 3.825843 6.113912 4.578362 3.881780 34 H 2.647959 4.482019 5.158035 5.913685 4.134851 35 H 6.334694 4.872575 5.753844 4.900588 6.506168 36 H 6.022777 5.793862 4.352259 6.403388 6.492631 37 H 6.910360 4.664218 5.962951 5.391205 7.550670 38 H 3.711068 5.643518 5.102302 5.563304 3.195960 39 H 4.619201 7.250471 3.371472 7.377849 4.220334 40 H 4.692911 8.503457 2.160548 9.962302 5.997875 41 H 5.606971 9.411279 2.142773 9.805368 5.342047 42 H 1.080417 6.904656 4.870590 8.178510 3.147410 43 H 7.598918 1.079762 9.802714 2.944435 8.502118 44 H 3.131663 8.541817 5.902460 8.587366 1.080221 45 H 9.148743 2.750423 11.338871 2.161119 9.630548 46 H 7.193412 4.020108 8.789909 2.144556 6.896595 47 H 10.856449 5.083089 13.175904 3.404638 10.961716 48 H 9.290676 5.885380 11.076352 3.404059 8.677705 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807958 6.138675 8.075136 7.516941 8.387214 33 H 5.718875 4.781666 6.787714 6.016400 6.916934 34 H 6.978584 6.316697 8.182720 7.624189 8.468797 35 H 6.199237 4.730679 7.145892 5.910401 7.024117 36 H 7.666253 6.397444 8.729709 7.633932 8.718047 37 H 6.498515 5.637247 7.608778 6.883667 7.779333 38 H 6.920270 5.145010 7.755574 6.216043 7.451782 39 H 8.770520 6.954158 9.648410 8.025151 9.319314 40 H 11.140756 10.190201 12.368404 11.516025 12.542551 41 H 11.187057 9.438279 12.113410 10.512167 11.808689 42 H 9.231419 8.412753 10.340141 9.613975 10.515536 43 H 2.935193 4.300477 4.264966 5.302320 5.289530 44 H 9.786362 8.143387 10.491174 8.971815 10.120306 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229741 3.324489 0.000000 34 H 9.832261 2.600317 1.779572 0.000000 35 H 8.272772 3.058828 4.255712 4.717504 0.000000 36 H 10.003935 2.497819 4.736510 4.539455 1.776682 37 H 9.097624 2.479704 4.891962 4.857302 1.774825 38 H 8.616287 4.034446 2.553443 3.474544 3.463090 39 H 10.468847 4.281073 4.507418 4.623640 3.497841 40 H 13.900821 4.514714 6.141010 4.682634 6.493138 41 H 12.953332 5.773581 6.576041 6.170922 5.545564 42 H 11.793729 4.750617 3.640970 2.545055 6.731805 43 H 6.630673 5.161704 4.657645 5.256098 5.930992 44 H 11.101015 6.907146 4.770756 5.186336 7.115284 45 H 4.585071 6.837367 5.980153 7.034224 6.637955 46 H 4.601957 5.569611 4.236532 5.782465 3.917408 47 H 2.672986 8.953389 7.704746 9.042227 8.149796 48 H 2.675109 8.045877 6.467001 8.128995 6.150922 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805640 0.000000 39 H 3.106217 4.656190 2.418279 0.000000 40 H 5.015888 6.213982 6.027254 4.947688 0.000000 41 H 4.496409 6.265192 4.757434 2.498574 4.295687 42 H 6.249199 7.040895 4.525799 5.268865 4.283321 43 H 6.834162 5.632784 6.630874 8.308567 9.340945 44 H 7.179359 8.307597 3.721486 4.599622 6.795814 45 H 7.954333 6.668982 7.476457 9.284420 11.194586 46 H 5.593566 5.068768 4.187104 5.924871 9.419198 47 H 9.702683 8.500470 8.802332 10.710313 13.280694 48 H 7.897289 7.324957 6.270167 7.989285 11.843321 41 42 43 44 45 41 H 0.000000 42 H 6.057141 0.000000 43 H 10.454124 7.573254 0.000000 44 H 5.576981 4.162660 9.346189 0.000000 45 H 11.632315 9.326092 2.300796 10.309571 0.000000 46 H 8.412646 7.795546 4.762603 7.313013 4.292191 47 H 13.167651 11.193217 4.724828 11.460968 2.458079 48 H 10.446752 9.977126 6.318506 8.879739 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782219864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360384440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 -0.000001439 -0.000000848 2 9 0.000000023 -0.000001001 -0.000000418 3 9 0.000000009 0.000000735 -0.000000371 4 8 -0.000000023 0.000000640 0.000000206 5 7 -0.000000113 -0.000000446 0.000001326 6 7 -0.000000108 -0.000000159 -0.000000518 7 7 0.000000080 0.000000203 0.000001491 8 7 0.000000081 -0.000000461 0.000002138 9 7 -0.000000162 0.000000845 0.000000565 10 6 0.000000035 0.000000072 -0.000000077 11 6 -0.000000005 -0.000000164 -0.000000789 12 6 0.000000042 -0.000000596 0.000000507 13 6 -0.000000003 0.000000233 -0.000000112 14 6 0.000000004 0.000000488 -0.000001341 15 6 0.000000184 -0.000000446 -0.000000834 16 6 -0.000000028 -0.000000290 -0.000000334 17 6 -0.000000035 0.000000961 -0.000000068 18 6 -0.000000090 -0.000000602 -0.000000640 19 6 0.000000020 -0.000000151 -0.000000414 20 6 -0.000000037 0.000001137 -0.000000117 21 6 -0.000000022 -0.000000670 0.000001424 22 6 0.000000024 -0.000001339 -0.000000583 23 6 -0.000000038 0.000000568 -0.000000283 24 6 0.000000100 -0.000000277 -0.000000248 25 6 -0.000000105 0.000000310 0.000002082 26 6 -0.000000026 -0.000000625 -0.000000363 27 6 -0.000000084 0.000000348 -0.000000015 28 6 -0.000000073 -0.000000435 0.000000127 29 6 -0.000000210 0.000000684 0.000000031 30 6 -0.000000186 0.000000274 0.000000177 31 6 0.000000557 0.000000861 0.000000075 32 1 0.000000003 -0.000000581 -0.000001020 33 1 0.000000029 -0.000000593 0.000000654 34 1 0.000000024 -0.000001082 0.000000297 35 1 -0.000000022 0.000000901 -0.000001123 36 1 -0.000000012 0.000000719 -0.000001403 37 1 -0.000000005 0.000000306 -0.000001872 38 1 -0.000000007 0.000000753 0.000000714 39 1 -0.000000028 0.000001384 0.000000085 40 1 0.000000020 -0.000000579 -0.000000548 41 1 -0.000000040 0.000001693 -0.000000051 42 1 0.000000052 -0.000001219 0.000001189 43 1 0.000000049 -0.000001771 -0.000000691 44 1 -0.000000006 0.000000645 0.000002482 45 1 0.000000028 -0.000001122 -0.000000639 46 1 -0.000000009 0.000000650 0.000000024 47 1 0.000000080 -0.000000589 -0.000000226 48 1 0.000000010 0.000001225 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002482 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000113 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 18 25 26 34 45 DE= 1.41D-11 DEPred=-2.34D-11 R=-6.03D-01 Trust test=-6.03D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00182 0.00248 0.00286 0.00411 0.00535 Eigenvalues --- 0.00711 0.01052 0.01229 0.01504 0.01641 Eigenvalues --- 0.01737 0.01823 0.01939 0.02053 0.02105 Eigenvalues --- 0.02151 0.02162 0.02177 0.02190 0.02208 Eigenvalues --- 0.02213 0.02217 0.02226 0.02247 0.02272 Eigenvalues --- 0.02278 0.02286 0.02319 0.02337 0.02481 Eigenvalues --- 0.02509 0.02826 0.03022 0.03881 0.04650 Eigenvalues --- 0.04795 0.05071 0.05240 0.05619 0.05661 Eigenvalues --- 0.05696 0.05829 0.06310 0.07018 0.07035 Eigenvalues --- 0.07880 0.08070 0.08578 0.09327 0.12233 Eigenvalues --- 0.13897 0.14822 0.15446 0.15915 0.15938 Eigenvalues --- 0.15988 0.16000 0.16003 0.16008 0.16009 Eigenvalues --- 0.16036 0.16064 0.16107 0.16298 0.17176 Eigenvalues --- 0.17647 0.18890 0.20388 0.21835 0.22160 Eigenvalues --- 0.22694 0.22919 0.23197 0.23787 0.23979 Eigenvalues --- 0.24256 0.24687 0.24754 0.24884 0.25003 Eigenvalues --- 0.25302 0.25685 0.25890 0.26805 0.27133 Eigenvalues --- 0.28003 0.29333 0.29705 0.31086 0.31507 Eigenvalues --- 0.32238 0.32638 0.33640 0.34122 0.34517 Eigenvalues --- 0.34558 0.34667 0.34850 0.34968 0.35194 Eigenvalues --- 0.35442 0.35485 0.35500 0.35560 0.35640 Eigenvalues --- 0.35665 0.35740 0.36011 0.36123 0.36390 Eigenvalues --- 0.37095 0.40183 0.41131 0.42096 0.42464 Eigenvalues --- 0.42877 0.43447 0.44834 0.45815 0.46355 Eigenvalues --- 0.46714 0.46915 0.47302 0.47681 0.47832 Eigenvalues --- 0.48093 0.49110 0.49808 0.50140 0.51996 Eigenvalues --- 0.52918 0.53505 0.54944 0.56167 0.61149 Eigenvalues --- 0.63235 0.65608 1.27927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.16587282D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29131 0.70869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.300538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719695 2.594768 2 9 0 -3.548506 -0.954853 1.778523 3 9 0 -6.994530 -0.945077 -1.383006 4 8 0 -0.814692 0.222595 -1.278021 5 7 0 -2.097956 2.014385 0.698587 6 7 0 1.549813 -1.063090 0.252814 7 7 0 -1.832687 2.723075 -0.422904 8 7 0 -3.638137 3.568445 0.633403 9 7 0 8.612154 1.019675 -1.665189 10 6 0 -1.509664 -0.228784 -0.144024 11 6 0 -0.881543 -1.592048 0.276926 12 6 0 -1.347340 0.810982 0.992399 13 6 0 -2.997373 -0.431837 -0.467395 14 6 0 -0.813226 -2.562898 -0.906242 15 6 0 0.483072 -1.423731 0.893565 16 6 0 -3.942580 -0.781210 0.494753 17 6 0 -3.470304 -0.266413 -1.769011 18 6 0 2.649742 -0.992352 1.080793 19 6 0 -5.287165 -0.959101 0.221175 20 6 0 -4.810816 -0.435676 -2.096710 21 6 0 -3.181661 2.524960 1.303417 22 6 0 2.404305 -1.311073 2.387670 23 6 0 -5.698475 -0.778910 -1.090283 24 6 0 3.943160 -0.575761 0.505415 25 6 0 -2.782858 3.642507 -0.414569 26 6 0 5.141582 -0.713959 1.215402 27 6 0 3.975166 -0.026255 -0.781543 28 6 0 6.343822 -0.303481 0.662329 29 6 0 5.172805 0.385614 -1.344644 30 6 0 6.363289 0.250374 -0.622610 31 6 0 7.607158 0.675814 -1.200143 32 1 0 -1.539509 -2.010874 1.044090 33 1 0 -0.290330 1.069778 1.080949 34 1 0 -1.705027 0.422716 1.945138 35 1 0 -0.146064 -2.170479 -1.674230 36 1 0 -1.805645 -2.709200 -1.339314 37 1 0 -0.434467 -3.531939 -0.572751 38 1 0 -0.993023 1.173790 -1.371697 39 1 0 -2.753562 -0.004774 -2.537703 40 1 0 -5.985370 -1.226432 1.003848 41 1 0 -5.166830 -0.304928 -3.111216 42 1 0 -3.589797 2.111635 2.214399 43 1 0 3.087505 -1.316022 3.223792 44 1 0 -2.853483 4.391704 -1.189549 45 1 0 5.144374 -1.157879 2.205020 46 1 0 3.046704 0.073304 -1.331486 47 1 0 7.268796 -0.414877 1.216624 48 1 0 5.191315 0.813071 -2.340788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606251 4.266449 6.290062 0.000000 5 N 5.064249 3.476598 6.088340 2.960450 0.000000 6 N 2.560556 5.322815 8.700324 3.096341 4.793307 7 N 5.959196 4.617085 6.404823 2.831950 1.352905 8 N 7.145792 4.666857 5.975212 4.777039 2.188951 9 N 9.352722 12.792169 15.732402 9.468403 11.012872 10 C 3.850639 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126261 6.367304 2.390661 3.829337 12 C 3.656291 2.929385 6.373151 2.405145 1.448424 13 C 5.007410 2.370958 4.132677 2.418573 2.855253 14 C 3.925563 4.156384 6.407274 2.810195 5.017722 15 C 1.747183 4.154109 7.831119 3.018339 4.303530 16 C 5.225516 1.354072 3.587092 3.732832 3.355523 17 C 6.241873 3.614563 3.609674 2.744536 3.629659 18 C 2.536185 6.237509 9.954121 4.363760 5.632690 19 C 6.530946 2.334156 2.342795 4.862820 4.386410 20 C 7.387510 4.108576 2.353183 4.131898 4.601749 21 C 5.927762 3.531204 5.813432 4.191330 1.341984 22 C 1.717087 5.994491 10.133610 5.113841 5.846541 23 C 7.486020 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608520 11.105655 5.143458 6.575808 25 C 7.091302 5.150882 6.302537 4.039187 2.087819 26 C 4.712210 8.711646 12.413313 6.524683 7.753830 27 C 4.967134 8.001367 11.024528 4.821945 6.575547 28 C 6.085796 9.976389 13.509503 7.435457 8.754281 29 C 6.286280 9.360144 12.239944 5.990086 7.726038 30 C 6.763713 10.269454 13.432744 7.207894 8.743567 31 C 8.195602 11.661063 14.692516 8.434396 9.979289 32 H 2.780063 2.385506 6.064979 3.302415 4.078474 33 H 3.339755 3.898904 7.421389 2.560745 2.075090 34 H 3.322112 2.307352 6.397362 3.349850 2.059537 35 H 4.385146 4.997586 6.963326 2.516118 5.191650 36 H 4.794232 3.979473 5.480745 3.095346 5.152741 37 H 3.836545 4.676227 7.098084 3.839075 5.928339 38 H 5.209735 4.580993 6.364574 0.972290 2.492700 39 H 6.446266 4.490478 4.494808 2.323298 3.870451 40 H 6.937739 2.571416 2.606653 5.834597 5.070313 41 H 8.340399 5.191427 2.595570 4.751840 5.414037 42 H 5.801110 3.097586 5.820397 4.844241 2.129021 43 H 2.454607 6.801169 11.090880 6.153113 6.660127 44 H 8.040611 6.154525 6.757731 4.641764 3.128502 45 H 4.447791 8.705705 12.659866 7.039016 8.048848 46 H 4.889547 7.363835 10.092875 3.864650 5.861444 47 H 6.789965 10.845337 14.507986 8.483654 9.690496 48 H 7.106668 9.822360 12.349220 6.127826 7.988394 6 7 8 9 10 6 N 0.000000 7 N 5.121810 0.000000 8 N 6.964969 2.256122 0.000000 9 N 7.608765 10.655494 12.722004 0.000000 10 C 3.195926 2.982547 4.421961 10.311343 0.000000 11 C 2.488347 4.473782 5.861448 10.036095 1.558918 12 C 3.528827 2.427909 3.602809 10.310085 1.548845 13 C 4.646943 3.363323 4.198165 11.761068 1.535929 14 C 3.029322 5.405037 6.924160 10.111806 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504940 4.192106 4.362500 12.865842 2.575323 17 C 5.470288 3.664810 4.528344 12.151157 2.546785 18 C 1.378549 6.013125 7.780646 6.865787 4.402712 19 C 6.837842 5.089860 4.836103 14.165628 3.864744 20 C 6.809663 4.652804 4.986148 13.508530 3.841014 21 C 6.030316 2.199810 1.321419 12.254492 3.531822 22 C 2.312847 6.490437 7.962302 7.771450 4.785392 23 C 7.377150 5.258670 5.110340 14.434664 4.329455 24 C 2.455484 6.715988 8.641000 5.390403 5.502313 25 C 6.431181 1.322215 1.354708 11.759660 4.084252 26 C 3.734872 7.945922 9.785764 4.831994 6.806064 27 C 2.833242 6.435728 8.537349 4.834921 5.525469 28 C 4.871060 8.785958 10.706640 3.509047 7.895126 29 C 4.216241 7.442462 9.574747 3.511966 6.817211 30 C 5.065679 8.563186 10.612054 2.595417 7.902026 31 C 6.467326 9.690513 11.755249 1.159536 9.222263 32 H 3.326909 4.964705 5.975090 10.935296 2.142043 33 H 2.936164 2.715480 4.201363 9.316545 2.161850 34 H 3.957974 3.303872 3.918313 10.946919 2.197092 35 H 2.795677 5.325165 7.103168 9.321135 2.823316 36 H 4.062469 5.509097 6.830700 11.069835 2.769257 37 H 3.273246 6.411136 7.882497 10.185871 3.500098 38 H 3.756153 2.001382 4.092851 9.610896 1.934247 39 H 5.236989 3.572330 4.858629 11.445099 2.706873 40 H 7.574280 5.905845 5.351409 15.008546 4.727035 41 H 7.550152 5.245220 5.600186 13.917829 4.710083 42 H 6.351557 3.227485 2.150391 12.850338 3.920034 43 H 3.354874 7.336279 8.706457 7.738175 5.801572 44 H 7.157109 2.100975 2.148626 11.960671 4.924214 45 H 4.091572 8.405187 10.096565 5.634337 7.117405 46 H 2.458064 5.626301 7.795120 5.655193 4.718242 47 H 5.835741 9.765847 11.626185 3.488179 8.885232 48 H 4.848432 7.527483 9.715819 3.493030 7.128419 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863943 4.489798 17 C 3.555961 3.645977 1.394717 3.616390 4.904884 18 C 3.670941 4.385942 5.882259 4.290347 2.217115 19 C 4.451207 4.387506 2.448527 4.884605 5.827833 20 C 4.733976 4.805457 2.437880 4.682202 6.159809 21 C 4.826384 2.529662 3.451432 6.031449 5.402815 22 C 3.915480 4.530424 6.172729 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204050 6.524030 24 C 4.935869 5.490864 7.009855 5.344595 3.583562 25 C 5.611928 3.472436 4.080329 6.529031 6.168005 26 C 6.158718 6.669429 8.315888 6.586326 4.723248 27 C 5.211496 5.672469 6.991387 5.420222 4.117480 28 C 7.349479 7.778492 9.410137 7.667380 5.971333 29 C 6.572348 6.939380 8.257699 6.687188 5.502445 30 C 7.529361 7.897868 9.386772 7.713450 6.299076 31 C 8.909713 9.220008 10.687371 9.026545 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173570 2.617413 34 H 2.742322 1.089221 2.867182 4.223691 3.050074 35 H 2.163913 4.176492 3.550956 1.090368 2.747183 36 H 2.171226 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417875 2.722722 3.769856 3.749318 39 H 3.734439 3.886456 2.127910 3.601467 4.925733 40 H 5.168282 5.065818 3.424042 5.673240 6.472390 41 H 5.612474 5.716066 3.422344 5.377193 7.015082 42 H 4.980532 2.865937 3.743291 6.268891 5.552628 43 H 4.951116 5.401029 7.171638 5.816149 3.496374 44 H 6.468724 4.455439 4.879422 7.253234 7.020773 45 H 6.341745 6.891242 8.599825 6.866370 4.849570 46 H 4.559771 5.025160 6.126393 4.693555 3.710010 47 H 8.288352 8.705791 10.403385 8.627841 6.867911 48 H 7.036805 7.339220 8.491997 7.036306 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789944 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487648 4.161117 6.813685 4.212253 4.793784 22 C 6.644309 7.271888 1.367388 7.998519 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888422 7.760680 1.475648 9.242653 9.133606 25 C 4.662735 4.193656 7.295970 5.277359 4.855284 26 C 9.112950 9.125328 2.510954 10.478900 10.492747 27 C 8.055408 7.514506 2.481610 9.363035 8.893299 28 C 10.298852 10.110878 3.780989 11.657801 11.491550 29 C 9.372038 8.678051 3.761301 10.661661 10.045536 30 C 10.417466 9.913670 4.270407 11.743419 11.291778 31 C 11.764015 11.132007 5.706262 13.075040 12.499813 32 H 2.754740 3.832056 4.311445 3.978485 4.800762 33 H 4.136267 4.474362 3.591156 5.461128 5.727015 34 H 2.925696 4.169653 4.659777 4.208703 5.169071 35 H 4.587820 3.832105 4.098130 5.611677 4.994791 36 H 3.412834 2.987129 5.353033 4.197494 3.843645 37 H 4.583986 4.616385 4.323893 5.549639 5.573305 38 H 4.000693 2.892916 4.896592 5.052338 4.206134 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383812 4.640791 7.060569 4.035272 5.154157 43 H 7.560144 8.308708 2.211072 8.903831 9.563798 44 H 5.548157 4.734375 8.026706 6.045169 5.287503 45 H 9.254168 9.528920 2.741254 10.620366 10.868867 46 H 7.274299 6.540507 2.666888 8.539906 7.911084 47 H 11.240562 11.147391 4.656993 12.607111 12.525798 48 H 9.695879 8.747335 4.628862 10.931734 10.082736 21 22 23 24 25 21 C 0.000000 22 C 6.862491 0.000000 23 C 4.793715 8.833708 0.000000 24 C 7.811168 2.540008 9.774898 0.000000 25 C 2.087925 7.700466 5.339133 7.992463 0.000000 26 C 8.931670 3.037012 11.082745 1.399785 9.188708 27 C 7.878828 3.763279 9.707788 1.399728 7.698401 28 C 9.957203 4.417220 12.178448 2.421144 10.001341 29 C 9.021426 4.947071 10.936432 2.420534 8.646674 30 C 9.999469 5.212816 12.114631 2.794989 9.757144 31 C 11.228792 6.624938 13.385371 4.230869 10.833782 32 H 4.830911 4.224761 4.834281 5.692924 5.969449 33 H 3.244510 3.825837 6.113912 4.578370 3.881779 34 H 2.647959 4.482016 5.158033 5.913693 4.134851 35 H 6.334696 4.872576 5.753844 4.900584 6.506169 36 H 6.022779 5.793863 4.352259 6.403385 6.492633 37 H 6.910362 4.664222 5.962951 5.391200 7.550671 38 H 3.711069 5.643512 5.102304 5.563306 3.195962 39 H 4.619201 7.250470 3.371472 7.377850 4.220333 40 H 4.692917 8.503457 2.160548 9.962304 5.997880 41 H 5.606972 9.411278 2.142773 9.805369 5.342047 42 H 1.080417 6.904651 4.870594 8.178518 3.147410 43 H 7.598910 1.079762 9.802713 2.944436 8.502109 44 H 3.131663 8.541809 5.902464 8.587372 1.080221 45 H 9.148719 2.750419 11.338872 2.161119 9.630523 46 H 7.193460 4.020112 8.789915 2.144556 6.896647 47 H 10.856437 5.083088 13.175904 3.404638 10.961702 48 H 9.290723 5.885383 11.076357 3.404059 8.677757 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435881 32 H 6.807960 6.138672 8.075137 7.516939 8.387213 33 H 5.718869 4.781697 6.787713 6.016430 6.916949 34 H 6.978581 6.316720 8.182721 7.624212 8.468810 35 H 6.199244 4.730658 7.145895 5.910381 7.024109 36 H 7.666259 6.397428 8.729712 7.633915 8.718040 37 H 6.498524 5.637222 7.608782 6.883643 7.779322 38 H 6.920264 5.145026 7.755571 6.216059 7.451789 39 H 8.770521 6.954160 9.648410 8.025153 9.319316 40 H 11.140756 10.190207 12.368405 11.516031 12.542555 41 H 11.187058 9.438280 12.113411 10.512167 11.808690 42 H 9.231411 8.412782 10.340139 9.614006 10.515551 43 H 2.935190 4.300482 4.264965 5.302325 5.289533 44 H 9.786351 8.143420 10.491169 8.971851 10.120322 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229758 3.324488 0.000000 34 H 9.832276 2.600315 1.779572 0.000000 35 H 8.272763 3.058828 4.255713 4.717504 0.000000 36 H 10.003927 2.497819 4.736510 4.539454 1.776682 37 H 9.097612 2.479704 4.891962 4.857301 1.774825 38 H 8.616295 4.034446 2.553443 3.474544 3.463091 39 H 10.468849 4.281075 4.507418 4.623638 3.497844 40 H 13.900825 4.514714 6.141010 4.682633 6.493136 41 H 12.953332 5.773584 6.576041 6.170920 5.545565 42 H 11.793747 4.750618 3.640969 2.545055 6.731807 43 H 6.630677 5.161704 4.657638 5.256095 5.930994 44 H 11.101035 6.907147 4.770756 5.186336 7.115285 45 H 4.585070 6.837372 5.980134 7.034210 6.637972 46 H 4.601957 5.569606 4.236579 5.782499 3.917372 47 H 2.672987 8.953391 7.704738 9.042222 8.149805 48 H 2.675109 8.045872 6.467041 8.129026 6.150893 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805640 0.000000 39 H 3.106220 4.656193 2.418280 0.000000 40 H 5.015885 6.213980 6.027255 4.947688 0.000000 41 H 4.496412 6.265194 4.757435 2.498573 4.295687 42 H 6.249201 7.040897 4.525800 5.268865 4.283328 43 H 6.834164 5.632789 6.630867 8.308566 9.340944 44 H 7.179362 8.307599 3.721487 4.599622 6.795820 45 H 7.954349 6.669006 7.476445 9.284421 11.194584 46 H 5.593539 5.068728 4.187133 5.924875 9.419207 47 H 9.702691 8.500482 8.802325 10.710313 13.280693 48 H 7.897265 7.324922 6.270191 7.989288 11.843330 41 42 43 44 45 41 H 0.000000 42 H 6.057143 0.000000 43 H 10.454122 7.573247 0.000000 44 H 5.576982 4.162660 9.346179 0.000000 45 H 11.632317 9.326068 2.300786 10.309544 0.000000 46 H 8.412647 7.795590 4.762609 7.313066 4.292191 47 H 13.167652 11.193205 4.724826 11.460952 2.458078 48 H 10.446753 9.977170 6.318513 8.879794 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778895983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357060732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2290 1671. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000042 -0.000001426 -0.000000915 2 9 0.000000011 -0.000000979 -0.000000419 3 9 -0.000000035 0.000000737 -0.000000373 4 8 -0.000000017 0.000000671 0.000000168 5 7 0.000000087 -0.000000350 0.000001121 6 7 0.000000108 -0.000000148 -0.000000563 7 7 -0.000000074 0.000000236 0.000001620 8 7 -0.000000038 -0.000000304 0.000001994 9 7 0.000000010 0.000000926 0.000000496 10 6 -0.000000027 0.000000060 -0.000000023 11 6 0.000000011 -0.000000171 -0.000000825 12 6 -0.000000014 -0.000000529 0.000000538 13 6 0.000000003 0.000000237 -0.000000203 14 6 -0.000000011 0.000000482 -0.000001334 15 6 -0.000000101 -0.000000526 -0.000000659 16 6 0.000000026 -0.000000300 -0.000000307 17 6 -0.000000003 0.000000945 -0.000000021 18 6 0.000000088 -0.000000575 -0.000000450 19 6 -0.000000007 -0.000000138 -0.000000390 20 6 -0.000000020 0.000001123 -0.000000120 21 6 0.000000021 -0.000000778 0.000001501 22 6 0.000000052 -0.000001311 -0.000000770 23 6 0.000000009 0.000000579 -0.000000323 24 6 -0.000000062 -0.000000288 -0.000000344 25 6 0.000000055 0.000000147 0.000002088 26 6 -0.000000036 -0.000000708 -0.000000423 27 6 0.000000003 0.000000426 0.000000061 28 6 0.000000046 -0.000000375 -0.000000207 29 6 -0.000000036 0.000000750 0.000000221 30 6 0.000000001 0.000000347 0.000000105 31 6 -0.000000067 0.000000631 0.000000351 32 1 0.000000023 -0.000000590 -0.000001031 33 1 0.000000012 -0.000000613 0.000000642 34 1 0.000000028 -0.000001071 0.000000314 35 1 -0.000000016 0.000000906 -0.000001133 36 1 -0.000000017 0.000000718 -0.000001402 37 1 0.000000002 0.000000298 -0.000001870 38 1 -0.000000031 0.000000741 0.000000693 39 1 -0.000000026 0.000001373 0.000000093 40 1 0.000000009 -0.000000568 -0.000000534 41 1 -0.000000038 0.000001679 -0.000000043 42 1 0.000000005 -0.000001237 0.000001295 43 1 0.000000029 -0.000001776 -0.000000713 44 1 -0.000000027 0.000000632 0.000002499 45 1 0.000000037 -0.000001229 -0.000000645 46 1 -0.000000004 0.000000738 0.000000065 47 1 0.000000018 -0.000000687 -0.000000269 48 1 -0.000000027 0.000001294 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002499 RMS 0.000000701 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 0.000000036 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 25 26 34 46 DE= -1.64D-11 DEPred=-5.30D-11 R= 3.09D-01 Trust test= 3.09D-01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 0 Eigenvalues --- 0.00161 0.00251 0.00309 0.00377 0.00506 Eigenvalues --- 0.00589 0.00990 0.01195 0.01508 0.01626 Eigenvalues --- 0.01722 0.01823 0.01935 0.02051 0.02106 Eigenvalues --- 0.02150 0.02162 0.02175 0.02192 0.02209 Eigenvalues --- 0.02212 0.02216 0.02228 0.02248 0.02272 Eigenvalues --- 0.02278 0.02286 0.02323 0.02333 0.02487 Eigenvalues --- 0.02511 0.02831 0.03026 0.03863 0.04674 Eigenvalues --- 0.04816 0.05076 0.05185 0.05597 0.05637 Eigenvalues --- 0.05692 0.05869 0.06380 0.07002 0.07384 Eigenvalues --- 0.07907 0.08097 0.08485 0.09322 0.12279 Eigenvalues --- 0.14034 0.14959 0.15404 0.15905 0.15957 Eigenvalues --- 0.15989 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16033 0.16068 0.16110 0.16346 0.17136 Eigenvalues --- 0.17678 0.18963 0.20642 0.21854 0.22091 Eigenvalues --- 0.22699 0.22874 0.23201 0.23816 0.24017 Eigenvalues --- 0.24263 0.24680 0.24752 0.24916 0.25012 Eigenvalues --- 0.25275 0.25715 0.25900 0.26835 0.27121 Eigenvalues --- 0.28053 0.29149 0.29493 0.30950 0.31409 Eigenvalues --- 0.32386 0.32669 0.33512 0.34093 0.34517 Eigenvalues --- 0.34558 0.34673 0.34837 0.34982 0.35158 Eigenvalues --- 0.35446 0.35485 0.35502 0.35557 0.35636 Eigenvalues --- 0.35675 0.35741 0.36013 0.36131 0.36346 Eigenvalues --- 0.37027 0.40142 0.41035 0.42057 0.42518 Eigenvalues --- 0.42913 0.43423 0.44656 0.45826 0.46401 Eigenvalues --- 0.46711 0.46933 0.47340 0.47625 0.47844 Eigenvalues --- 0.47993 0.49235 0.49823 0.49978 0.52064 Eigenvalues --- 0.52923 0.53471 0.54891 0.56216 0.61173 Eigenvalues --- 0.63110 0.65257 1.28004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.19813696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77277 0.22723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 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-0.00000 3.13990 D98 -0.00275 -0.00000 -0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 -0.00000 0.00000 0.00000 0.00000 -3.12965 D102 0.02638 0.00000 0.00000 -0.00000 0.00000 0.02638 D103 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 -0.00000 0.00000 -3.11710 D105 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 -0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 0.00000 -0.00000 0.00000 -0.00000 3.12248 D112 -0.01228 -0.00000 -0.00000 0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 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=-4.420756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719699 2.594768 2 9 0 -3.548506 -0.954848 1.778525 3 9 0 -6.994530 -0.945075 -1.383004 4 8 0 -0.814692 0.222592 -1.278022 5 7 0 -2.097954 2.014386 0.698585 6 7 0 1.549813 -1.063090 0.252815 7 7 0 -1.832684 2.723074 -0.422907 8 7 0 -3.638137 3.568444 0.633397 9 7 0 8.612153 1.019681 -1.665186 10 6 0 -1.509664 -0.228785 -0.144024 11 6 0 -0.881543 -1.592049 0.276927 12 6 0 -1.347338 0.810982 0.992398 13 6 0 -2.997373 -0.431837 -0.467394 14 6 0 -0.813227 -2.562900 -0.906240 15 6 0 0.483072 -1.423732 0.893566 16 6 0 -3.942580 -0.781208 0.494755 17 6 0 -3.470304 -0.266415 -1.769011 18 6 0 2.649742 -0.992354 1.080794 19 6 0 -5.287165 -0.959098 0.221177 20 6 0 -4.810816 -0.435677 -2.096709 21 6 0 -3.181660 2.524960 1.303412 22 6 0 2.404306 -1.311077 2.387670 23 6 0 -5.698475 -0.778909 -1.090281 24 6 0 3.943159 -0.575761 0.505415 25 6 0 -2.782857 3.642506 -0.414574 26 6 0 5.141583 -0.713967 1.215399 27 6 0 3.975164 -0.026247 -0.781538 28 6 0 6.343822 -0.303486 0.662327 29 6 0 5.172802 0.385624 -1.344640 30 6 0 6.363288 0.250377 -0.622608 31 6 0 7.607157 0.675819 -1.200141 32 1 0 -1.539510 -2.010873 1.044092 33 1 0 -0.290328 1.069778 1.080947 34 1 0 -1.705025 0.422718 1.945137 35 1 0 -0.146066 -2.170482 -1.674229 36 1 0 -1.805647 -2.709202 -1.339311 37 1 0 -0.434468 -3.531940 -0.572748 38 1 0 -0.993023 1.173787 -1.371700 39 1 0 -2.753562 -0.004778 -2.537703 40 1 0 -5.985370 -1.226428 1.003851 41 1 0 -5.166830 -0.304931 -3.111215 42 1 0 -3.589796 2.111635 2.214394 43 1 0 3.087507 -1.316027 3.223791 44 1 0 -2.853481 4.391702 -1.189555 45 1 0 5.144376 -1.157894 2.205013 46 1 0 3.046701 0.073318 -1.331479 47 1 0 7.268797 -0.414888 1.216619 48 1 0 5.191312 0.813088 -2.340781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606253 4.266449 6.290061 0.000000 5 N 5.064252 3.476597 6.088339 2.960450 0.000000 6 N 2.560556 5.322815 8.700323 3.096340 4.793305 7 N 5.959199 4.617084 6.404823 2.831950 1.352905 8 N 7.145796 4.666854 5.975207 4.777038 2.188951 9 N 9.352721 12.792167 15.732401 9.468402 11.012867 10 C 3.850641 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367304 2.390661 3.829337 12 C 3.656294 2.929385 6.373151 2.405145 1.448424 13 C 5.007411 2.370958 4.132677 2.418572 2.855253 14 C 3.925562 4.156386 6.407275 2.810194 5.017722 15 C 1.747183 4.154110 7.831119 3.018339 4.303530 16 C 5.225517 1.354072 3.587092 3.732832 3.355523 17 C 6.241874 3.614563 3.609674 2.744536 3.629659 18 C 2.536185 6.237509 9.954121 4.363761 5.632689 19 C 6.530946 2.334156 2.342795 4.862819 4.386410 20 C 7.387510 4.108576 2.353183 4.131897 4.601749 21 C 5.927766 3.531200 5.813429 4.191330 1.341984 22 C 1.717087 5.994492 10.133611 5.113843 5.846543 23 C 7.486020 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608519 11.105655 5.143458 6.575806 25 C 7.091306 5.150880 6.302535 4.039186 2.087819 26 C 4.712210 8.711646 12.413313 6.524684 7.753831 27 C 4.967133 8.001365 11.024527 4.821943 6.575539 28 C 6.085796 9.976389 13.509502 7.435458 8.754281 29 C 6.286279 9.360141 12.239944 5.990084 7.726030 30 C 6.763712 10.269453 13.432744 7.207893 8.743563 31 C 8.195602 11.661061 14.692515 8.434395 9.979284 32 H 2.780063 2.385508 6.064979 3.302415 4.078474 33 H 3.339759 3.898904 7.421389 2.560745 2.075090 34 H 3.322115 2.307352 6.397363 3.349851 2.059537 35 H 4.385146 4.997587 6.963326 2.516117 5.191650 36 H 4.794231 3.979474 5.480745 3.095346 5.152741 37 H 3.836543 4.676229 7.098084 3.839075 5.928339 38 H 5.209738 4.580993 6.364573 0.972290 2.492701 39 H 6.446267 4.490478 4.494808 2.323297 3.870452 40 H 6.937740 2.571416 2.606653 5.834597 5.070312 41 H 8.340399 5.191427 2.595570 4.751840 5.414037 42 H 5.801114 3.097581 5.820392 4.844240 2.129021 43 H 2.454607 6.801170 11.090881 6.153115 6.660130 44 H 8.040615 6.154524 6.757729 4.641763 3.128502 45 H 4.447791 8.705706 12.659866 7.039017 8.048853 46 H 4.889546 7.363831 10.092874 3.864647 5.861432 47 H 6.789965 10.845338 14.507985 8.483655 9.690499 48 H 7.106668 9.822357 12.349219 6.127823 7.988383 6 7 8 9 10 6 N 0.000000 7 N 5.121809 0.000000 8 N 6.964967 2.256122 0.000000 9 N 7.608765 10.655488 12.721999 0.000000 10 C 3.195926 2.982548 4.421960 10.311341 0.000000 11 C 2.488347 4.473782 5.861447 10.036095 1.558918 12 C 3.528826 2.427909 3.602809 10.310080 1.548845 13 C 4.646943 3.363324 4.198162 11.761067 1.535929 14 C 3.029323 5.405038 6.924159 10.111809 2.552272 15 C 1.295592 4.928675 6.478725 8.865632 2.544698 16 C 5.504940 4.192106 4.362496 12.865840 2.575323 17 C 5.470288 3.664812 4.528341 12.151156 2.546784 18 C 1.378549 6.013125 7.780646 6.865787 4.402712 19 C 6.837842 5.089860 4.836099 14.165627 3.864744 20 C 6.809663 4.652805 4.986145 13.508529 3.841014 21 C 6.030315 2.199810 1.321419 12.254487 3.531821 22 C 2.312847 6.490440 7.962305 7.771450 4.785393 23 C 7.377150 5.258670 5.110336 14.434663 4.329455 24 C 2.455484 6.715986 8.640999 5.390403 5.502312 25 C 6.431179 1.322215 1.354708 11.759654 4.084251 26 C 3.734872 7.945923 9.785767 4.831994 6.806064 27 C 2.833242 6.435720 8.537341 4.834921 5.525467 28 C 4.871060 8.785958 10.706642 3.509047 7.895126 29 C 4.216241 7.442453 9.574739 3.511966 6.817208 30 C 5.065679 8.563181 10.612050 2.595417 7.902025 31 C 6.467326 9.690508 11.755244 1.159536 9.222261 32 H 3.326909 4.964705 5.975089 10.935296 2.142043 33 H 2.936162 2.715479 4.201363 9.316540 2.161850 34 H 3.957972 3.303872 3.918313 10.946915 2.197092 35 H 2.795678 5.325165 7.103166 9.321138 2.823316 36 H 4.062469 5.509097 6.830698 11.069838 2.769257 37 H 3.273247 6.411136 7.882495 10.185874 3.500098 38 H 3.756152 2.001382 4.092850 9.610894 1.934247 39 H 5.236989 3.572332 4.858627 11.445098 2.706873 40 H 7.574280 5.905845 5.351405 15.008545 4.727035 41 H 7.550152 5.245221 5.600183 13.917829 4.710083 42 H 6.351555 3.227485 2.150391 12.850333 3.920033 43 H 3.354874 7.336282 8.706462 7.738175 5.801573 44 H 7.157108 2.100975 2.148626 11.960665 4.924214 45 H 4.091571 8.405192 10.096572 5.634337 7.117406 46 H 2.458066 5.626288 7.795108 5.655193 4.718239 47 H 5.835740 9.765849 11.626190 3.488179 8.885232 48 H 4.848433 7.527470 9.715806 3.493030 7.128416 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863944 4.489798 17 C 3.555960 3.645977 1.394717 3.616390 4.904884 18 C 3.670941 4.385942 5.882259 4.290347 2.217115 19 C 4.451207 4.387506 2.448527 4.884606 5.827833 20 C 4.733976 4.805457 2.437880 4.682201 6.159809 21 C 4.826383 2.529662 3.451430 6.031448 5.402815 22 C 3.915480 4.530425 6.172729 4.771732 2.436427 23 C 5.072799 5.079143 2.793636 5.204050 6.524030 24 C 4.935869 5.490863 7.009854 5.344596 3.583562 25 C 5.611928 3.472436 4.080328 6.529031 6.168005 26 C 6.158718 6.669430 8.315888 6.586324 4.723247 27 C 5.211496 5.672463 6.991385 5.420227 4.117481 28 C 7.349478 7.778492 9.410136 7.667380 5.971332 29 C 6.572349 6.939374 8.257697 6.687192 5.502445 30 C 7.529361 7.897865 9.386771 7.713452 6.299076 31 C 8.909713 9.220004 10.687370 9.026547 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173570 2.617413 34 H 2.742322 1.089221 2.867182 4.223691 3.050073 35 H 2.163913 4.176491 3.550956 1.090368 2.747184 36 H 2.171226 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769855 3.749319 39 H 3.734438 3.886456 2.127910 3.601466 4.925732 40 H 5.168283 5.065818 3.424042 5.673241 6.472390 41 H 5.612474 5.716066 3.422344 5.377192 7.015082 42 H 4.980531 2.865937 3.743289 6.268890 5.552627 43 H 4.951116 5.401031 7.171639 5.816148 3.496374 44 H 6.468724 4.455439 4.879421 7.253234 7.020774 45 H 6.341743 6.891245 8.599825 6.866366 4.849569 46 H 4.559772 5.025150 6.126390 4.693562 3.710011 47 H 8.288352 8.705792 10.403385 8.627839 6.867910 48 H 7.036806 7.339211 8.491994 7.036312 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789944 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487645 4.161115 6.813685 4.212249 4.793782 22 C 6.644310 7.271889 1.367388 7.998520 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888422 7.760680 1.475648 9.242653 9.133606 25 C 4.662733 4.193656 7.295970 5.277357 4.855283 26 C 9.112950 9.125328 2.510953 10.478900 10.492747 27 C 8.055406 7.514505 2.481610 9.363034 8.893298 28 C 10.298852 10.110878 3.780989 11.657800 11.491549 29 C 9.372036 8.678050 3.761301 10.661660 10.045535 30 C 10.417465 9.913670 4.270407 11.743418 11.291777 31 C 11.764013 11.132006 5.706262 13.075039 12.499812 32 H 2.754740 3.832055 4.311445 3.978485 4.800762 33 H 4.136267 4.474362 3.591156 5.461128 5.727015 34 H 2.925696 4.169653 4.659776 4.208703 5.169071 35 H 4.587820 3.832104 4.098130 5.611677 4.994791 36 H 3.412835 2.987128 5.353033 4.197495 3.843645 37 H 4.583987 4.616384 4.323893 5.549640 5.573304 38 H 4.000692 2.892916 4.896593 5.052337 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383808 4.640789 7.060569 4.035267 5.154154 43 H 7.560145 8.308709 2.211072 8.903832 9.563798 44 H 5.548156 4.734374 8.026706 6.045167 5.287502 45 H 9.254169 9.528920 2.741254 10.620366 10.868866 46 H 7.274297 6.540506 2.666888 8.539904 7.911083 47 H 11.240563 11.147391 4.656993 12.607112 12.525798 48 H 9.695876 8.747333 4.628862 10.931731 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862493 0.000000 23 C 4.793712 8.833709 0.000000 24 C 7.811167 2.540008 9.774898 0.000000 25 C 2.087925 7.700468 5.339131 7.992462 0.000000 26 C 8.931672 3.037012 11.082745 1.399785 9.188711 27 C 7.878821 3.763279 9.707787 1.399728 7.698393 28 C 9.957204 4.417220 12.178447 2.421144 10.001342 29 C 9.021418 4.947070 10.936430 2.420534 8.646665 30 C 9.999466 5.212816 12.114630 2.794989 9.757139 31 C 11.228788 6.624938 13.385370 4.230869 10.833777 32 H 4.830910 4.224761 4.834281 5.692924 5.969449 33 H 3.244510 3.825840 6.113912 4.578368 3.881779 34 H 2.647959 4.482017 5.158034 5.913691 4.134851 35 H 6.334695 4.872576 5.753844 4.900585 6.506168 36 H 6.022778 5.793863 4.352259 6.403386 6.492632 37 H 6.910361 4.664220 5.962951 5.391201 7.550671 38 H 3.711068 5.643514 5.102303 5.563306 3.195961 39 H 4.619200 7.250470 3.371472 7.377849 4.220333 40 H 4.692913 8.503457 2.160548 9.962304 5.997878 41 H 5.606970 9.411278 2.142773 9.805369 5.342046 42 H 1.080417 6.904654 4.870590 8.178516 3.147410 43 H 7.598914 1.079762 9.802713 2.944436 8.502112 44 H 3.131663 8.541812 5.902462 8.587371 1.080221 45 H 9.148726 2.750420 11.338872 2.161119 9.630529 46 H 7.193448 4.020111 8.789913 2.144556 6.896634 47 H 10.856441 5.083088 13.175904 3.404638 10.961705 48 H 9.290711 5.885382 11.076356 3.404059 8.677744 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807959 6.138673 8.075137 7.516939 8.387214 33 H 5.718870 4.781689 6.787713 6.016422 6.916945 34 H 6.978582 6.316714 8.182720 7.624206 8.468806 35 H 6.199242 4.730663 7.145894 5.910386 7.024111 36 H 7.666257 6.397432 8.729711 7.633920 8.718042 37 H 6.498522 5.637228 7.608781 6.883648 7.779325 38 H 6.920266 5.145022 7.755572 6.216055 7.451787 39 H 8.770521 6.954159 9.648410 8.025152 9.319315 40 H 11.140756 10.190206 12.368405 11.516029 12.542554 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231414 8.412775 10.340140 9.613999 10.515548 43 H 2.935190 4.300481 4.264965 5.302324 5.289532 44 H 9.786353 8.143411 10.491170 8.971842 10.120318 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229753 3.324489 0.000000 34 H 9.832271 2.600316 1.779572 0.000000 35 H 8.272765 3.058828 4.255712 4.717504 0.000000 36 H 10.003929 2.497819 4.736510 4.539454 1.776682 37 H 9.097615 2.479704 4.891962 4.857302 1.774825 38 H 8.616293 4.034446 2.553444 3.474544 3.463090 39 H 10.468848 4.281074 4.507418 4.623639 3.497842 40 H 13.900824 4.514714 6.141010 4.682633 6.493137 41 H 12.953332 5.773583 6.576041 6.170920 5.545564 42 H 11.793743 4.750617 3.640970 2.545055 6.731805 43 H 6.630676 5.161704 4.657641 5.256096 5.930993 44 H 11.101029 6.907146 4.770756 5.186336 7.115284 45 H 4.585071 6.837371 5.980139 7.034213 6.637968 46 H 4.601957 5.569607 4.236567 5.782490 3.917381 47 H 2.672987 8.953391 7.704740 9.042223 8.149803 48 H 2.675109 8.045873 6.467031 8.129018 6.150900 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805640 0.000000 39 H 3.106219 4.656192 2.418279 0.000000 40 H 5.015886 6.213981 6.027255 4.947688 0.000000 41 H 4.496411 6.265193 4.757434 2.498574 4.295687 42 H 6.249199 7.040895 4.525800 5.268863 4.283323 43 H 6.834163 5.632787 6.630870 8.308566 9.340945 44 H 7.179361 8.307598 3.721486 4.599622 6.795818 45 H 7.954345 6.669000 7.476448 9.284420 11.194585 46 H 5.593546 5.068737 4.187126 5.924874 9.419205 47 H 9.702689 8.500479 8.802326 10.710313 13.280693 48 H 7.897271 7.324931 6.270185 7.989287 11.843327 41 42 43 44 45 41 H 0.000000 42 H 6.057140 0.000000 43 H 10.454123 7.573251 0.000000 44 H 5.576981 4.162660 9.346183 0.000000 45 H 11.632317 9.326075 2.300788 10.309551 0.000000 46 H 8.412647 7.795580 4.762608 7.313053 4.292191 47 H 13.167652 11.193209 4.724826 11.460956 2.458078 48 H 10.446752 9.977159 6.318511 8.879780 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779866993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0358031661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 4.35D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000042 -0.000001402 -0.000000902 2 9 0.000000027 -0.000001011 -0.000000425 3 9 -0.000000033 0.000000723 -0.000000380 4 8 -0.000000008 0.000000734 0.000000191 5 7 0.000000106 -0.000000385 0.000000991 6 7 0.000000142 -0.000000135 -0.000000580 7 7 -0.000000124 0.000000215 0.000001661 8 7 -0.000000056 -0.000000222 0.000002005 9 7 0.000000021 0.000000901 0.000000483 10 6 -0.000000032 0.000000074 -0.000000050 11 6 0.000000017 -0.000000172 -0.000000825 12 6 -0.000000019 -0.000000514 0.000000518 13 6 -0.000000025 0.000000241 -0.000000174 14 6 -0.000000017 0.000000470 -0.000001339 15 6 -0.000000146 -0.000000568 -0.000000642 16 6 0.000000051 -0.000000276 -0.000000320 17 6 -0.000000022 0.000000961 -0.000000027 18 6 0.000000152 -0.000000596 -0.000000404 19 6 -0.000000008 -0.000000163 -0.000000394 20 6 -0.000000002 0.000001140 -0.000000121 21 6 0.000000056 -0.000000810 0.000001539 22 6 0.000000030 -0.000001268 -0.000000813 23 6 -0.000000002 0.000000587 -0.000000325 24 6 -0.000000086 -0.000000278 -0.000000349 25 6 0.000000114 0.000000110 0.000002067 26 6 -0.000000074 -0.000000628 -0.000000409 27 6 0.000000015 0.000000353 0.000000065 28 6 0.000000034 -0.000000343 -0.000000143 29 6 -0.000000072 0.000000680 0.000000177 30 6 0.000000003 0.000000337 0.000000094 31 6 -0.000000051 0.000000658 0.000000353 32 1 0.000000016 -0.000000585 -0.000001019 33 1 0.000000003 -0.000000609 0.000000645 34 1 0.000000024 -0.000001096 0.000000317 35 1 -0.000000011 0.000000907 -0.000001134 36 1 -0.000000010 0.000000720 -0.000001402 37 1 -0.000000000 0.000000298 -0.000001868 38 1 -0.000000009 0.000000722 0.000000725 39 1 -0.000000051 0.000001375 0.000000100 40 1 0.000000009 -0.000000584 -0.000000534 41 1 -0.000000042 0.000001687 -0.000000041 42 1 -0.000000010 -0.000001245 0.000001311 43 1 0.000000016 -0.000001766 -0.000000720 44 1 -0.000000033 0.000000640 0.000002509 45 1 0.000000039 -0.000001175 -0.000000622 46 1 0.000000015 0.000000696 0.000000042 47 1 0.000000020 -0.000000636 -0.000000247 48 1 -0.000000012 0.000001240 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002509 RMS 0.000000699 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 0.000000064 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 25 26 34 47 DE= 2.77D-11 DEPred=-4.42D-12 R=-6.27D+00 Trust test=-6.27D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 0 Eigenvalues --- 0.00172 0.00257 0.00290 0.00426 0.00504 Eigenvalues --- 0.00651 0.01042 0.01233 0.01503 0.01643 Eigenvalues --- 0.01738 0.01824 0.01947 0.02054 0.02105 Eigenvalues --- 0.02151 0.02159 0.02174 0.02193 0.02208 Eigenvalues --- 0.02212 0.02217 0.02228 0.02247 0.02272 Eigenvalues --- 0.02278 0.02286 0.02322 0.02338 0.02485 Eigenvalues --- 0.02510 0.02829 0.02991 0.03892 0.04709 Eigenvalues --- 0.04801 0.05085 0.05210 0.05619 0.05660 Eigenvalues --- 0.05694 0.05801 0.06338 0.06944 0.07081 Eigenvalues --- 0.07889 0.08086 0.08507 0.09326 0.12219 Eigenvalues --- 0.13888 0.14702 0.15416 0.15910 0.15944 Eigenvalues --- 0.15988 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16033 0.16064 0.16109 0.16303 0.17160 Eigenvalues --- 0.17727 0.18902 0.20181 0.21853 0.22155 Eigenvalues --- 0.22684 0.22918 0.23193 0.23796 0.24008 Eigenvalues --- 0.24264 0.24741 0.24768 0.24918 0.25007 Eigenvalues --- 0.25280 0.25707 0.25892 0.26833 0.27090 Eigenvalues --- 0.28012 0.29354 0.29718 0.30968 0.31426 Eigenvalues --- 0.32249 0.32617 0.33567 0.34127 0.34516 Eigenvalues --- 0.34558 0.34665 0.34846 0.34980 0.35149 Eigenvalues --- 0.35438 0.35485 0.35503 0.35548 0.35634 Eigenvalues --- 0.35660 0.35729 0.36013 0.36133 0.36356 Eigenvalues --- 0.37080 0.40127 0.41092 0.42057 0.42499 Eigenvalues --- 0.42855 0.43408 0.44763 0.45813 0.46371 Eigenvalues --- 0.46709 0.46907 0.47275 0.47664 0.47857 Eigenvalues --- 0.48000 0.49196 0.49803 0.50235 0.51973 Eigenvalues --- 0.52896 0.53525 0.54856 0.56133 0.61133 Eigenvalues --- 0.63091 0.65613 1.27902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.05501873D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37272 0.62728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 -0.00000 0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 0.00000 -0.00000 0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 -0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 -0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 -0.00000 -0.00000 2.00299 A46 2.07105 -0.00000 -0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 0.00000 2.04733 A49 2.11256 0.00000 -0.00000 0.00000 0.00000 2.11256 A50 2.12330 0.00000 -0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 -0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.512035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719688 2.594770 2 9 0 -3.548507 -0.954856 1.778522 3 9 0 -6.994529 -0.945081 -1.383008 4 8 0 -0.814692 0.222597 -1.278020 5 7 0 -2.097959 2.014386 0.698588 6 7 0 1.549814 -1.063089 0.252815 7 7 0 -1.832690 2.723076 -0.422903 8 7 0 -3.638141 3.568445 0.633404 9 7 0 8.612158 1.019666 -1.665191 10 6 0 -1.509665 -0.228783 -0.144023 11 6 0 -0.881542 -1.592046 0.276926 12 6 0 -1.347342 0.810983 0.992400 13 6 0 -2.997373 -0.431837 -0.467395 14 6 0 -0.813224 -2.562896 -0.906243 15 6 0 0.483073 -1.423728 0.893566 16 6 0 -3.942580 -0.781212 0.494753 17 6 0 -3.470305 -0.266412 -1.769011 18 6 0 2.649743 -0.992349 1.080794 19 6 0 -5.287165 -0.959105 0.221174 20 6 0 -4.810816 -0.435676 -2.096710 21 6 0 -3.181664 2.524960 1.303417 22 6 0 2.404305 -1.311068 2.387671 23 6 0 -5.698474 -0.778913 -1.090284 24 6 0 3.943161 -0.575760 0.505415 25 6 0 -2.782862 3.642508 -0.414568 26 6 0 5.141583 -0.713963 1.215401 27 6 0 3.975168 -0.026253 -0.781542 28 6 0 6.343823 -0.303486 0.662328 29 6 0 5.172807 0.385614 -1.344644 30 6 0 6.363291 0.250370 -0.622611 31 6 0 7.607161 0.675808 -1.200145 32 1 0 -1.539508 -2.010873 1.044090 33 1 0 -0.290333 1.069780 1.080951 34 1 0 -1.705029 0.422717 1.945138 35 1 0 -0.146063 -2.170476 -1.674230 36 1 0 -1.805643 -2.709198 -1.339314 37 1 0 -0.434464 -3.531936 -0.572751 38 1 0 -0.993025 1.173792 -1.371696 39 1 0 -2.753563 -0.004771 -2.537702 40 1 0 -5.985370 -1.226438 1.003847 41 1 0 -5.166829 -0.304928 -3.111216 42 1 0 -3.589800 2.111634 2.214399 43 1 0 3.087505 -1.316015 3.223793 44 1 0 -2.853487 4.391705 -1.189548 45 1 0 5.144375 -1.157884 2.205018 46 1 0 3.046705 0.073309 -1.331484 47 1 0 7.268798 -0.414885 1.216621 48 1 0 5.191317 0.813072 -2.340787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606250 4.266449 6.290062 0.000000 5 N 5.064246 3.476600 6.088340 2.960449 0.000000 6 N 2.560556 5.322816 8.700324 3.096342 4.793309 7 N 5.959193 4.617086 6.404824 2.831949 1.352904 8 N 7.145790 4.666860 5.975213 4.777039 2.188951 9 N 9.352721 12.792171 15.732404 9.468406 11.012880 10 C 3.850638 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367304 2.390661 3.829337 12 C 3.656289 2.929386 6.373151 2.405145 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855253 14 C 3.925564 4.156384 6.407274 2.810194 5.017722 15 C 1.747183 4.154109 7.831119 3.018339 4.303530 16 C 5.225515 1.354072 3.587092 3.732832 3.355524 17 C 6.241873 3.614563 3.609674 2.744536 3.629658 18 C 2.536185 6.237510 9.954121 4.363761 5.632692 19 C 6.530945 2.334156 2.342795 4.862820 4.386412 20 C 7.387509 4.108576 2.353183 4.131898 4.601748 21 C 5.927760 3.531206 5.813433 4.191330 1.341984 22 C 1.717087 5.994491 10.133610 5.113841 5.846540 23 C 7.486019 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608521 11.105656 5.143460 6.575812 25 C 7.091300 5.150885 6.302539 4.039186 2.087819 26 C 4.712210 8.711647 12.413314 6.524685 7.753835 27 C 4.967134 8.001369 11.024530 4.821947 6.575550 28 C 6.085796 9.976390 13.509504 7.435460 8.754287 29 C 6.286279 9.360146 12.239946 5.990088 7.726042 30 C 6.763712 10.269457 13.432746 7.207897 8.743573 31 C 8.195602 11.661065 14.692518 8.434399 9.979295 32 H 2.780064 2.385506 6.064979 3.302415 4.078474 33 H 3.339751 3.898904 7.421389 2.560746 2.075090 34 H 3.322111 2.307352 6.397362 3.349851 2.059537 35 H 4.385148 4.997585 6.963325 2.516117 5.191650 36 H 4.794234 3.979472 5.480744 3.095346 5.152741 37 H 3.836547 4.676226 7.098084 3.839075 5.928339 38 H 5.209733 4.580994 6.364574 0.972290 2.492700 39 H 6.446266 4.490478 4.494808 2.323298 3.870450 40 H 6.937738 2.571416 2.606653 5.834597 5.070314 41 H 8.340399 5.191427 2.595570 4.751840 5.414036 42 H 5.801108 3.097589 5.820398 4.844242 2.129021 43 H 2.454607 6.801169 11.090880 6.153113 6.660126 44 H 8.040609 6.154527 6.757732 4.641764 3.128502 45 H 4.447791 8.705706 12.659866 7.039018 8.048853 46 H 4.889546 7.363836 10.092877 3.864652 5.861446 47 H 6.789965 10.845339 14.507987 8.483657 9.690503 48 H 7.106668 9.822362 12.349223 6.127829 7.988398 6 7 8 9 10 6 N 0.000000 7 N 5.121813 0.000000 8 N 6.964971 2.256122 0.000000 9 N 7.608765 10.655502 12.722013 0.000000 10 C 3.195928 2.982547 4.421961 10.311346 0.000000 11 C 2.488347 4.473782 5.861449 10.036094 1.558918 12 C 3.528830 2.427909 3.602809 10.310090 1.548845 13 C 4.646944 3.363323 4.198166 11.761071 1.535929 14 C 3.029321 5.405037 6.924161 10.111804 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504941 4.192107 4.362502 12.865844 2.575323 17 C 5.470289 3.664810 4.528344 12.151159 2.546784 18 C 1.378549 6.013126 7.780648 6.865787 4.402713 19 C 6.837843 5.089861 4.836106 14.165630 3.864744 20 C 6.809664 4.652804 4.986148 13.508532 3.841014 21 C 6.030319 2.199810 1.321419 12.254500 3.531822 22 C 2.312847 6.490437 7.962302 7.771450 4.785392 23 C 7.377151 5.258670 5.110341 14.434666 4.329455 24 C 2.455484 6.715991 8.641004 5.390403 5.502315 25 C 6.431183 1.322214 1.354708 11.759669 4.084252 26 C 3.734872 7.945927 9.785770 4.831994 6.806066 27 C 2.833242 6.435731 8.537353 4.834921 5.525471 28 C 4.871060 8.785964 10.706647 3.509047 7.895129 29 C 4.216241 7.442467 9.574752 3.511966 6.817213 30 C 5.065679 8.563192 10.612061 2.595417 7.902029 31 C 6.467326 9.690521 11.755257 1.159536 9.222266 32 H 3.326909 4.964705 5.975091 10.935295 2.142043 33 H 2.936167 2.715480 4.201363 9.316552 2.161850 34 H 3.957977 3.303872 3.918313 10.946925 2.197092 35 H 2.795676 5.325164 7.103168 9.321132 2.823316 36 H 4.062468 5.509096 6.830700 11.069833 2.769257 37 H 3.273244 6.411136 7.882497 10.185866 3.500098 38 H 3.756155 2.001381 4.092851 9.610901 1.934247 39 H 5.236991 3.572329 4.858628 11.445101 2.706873 40 H 7.574280 5.905847 5.351412 15.008549 4.727035 41 H 7.550153 5.245219 5.600186 13.917831 4.710083 42 H 6.351560 3.227485 2.150391 12.850345 3.920035 43 H 3.354874 7.336277 8.706456 7.738175 5.801571 44 H 7.157111 2.100975 2.148626 11.960681 4.924214 45 H 4.091571 8.405192 10.096571 5.634337 7.117406 46 H 2.458065 5.626303 7.795122 5.655193 4.718244 47 H 5.835740 9.765854 11.626193 3.488179 8.885234 48 H 4.848432 7.527488 9.715823 3.493030 7.128421 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863942 4.489797 17 C 3.555961 3.645976 1.394717 3.616391 4.904884 18 C 3.670942 4.385944 5.882260 4.290346 2.217115 19 C 4.451206 4.387506 2.448527 4.884605 5.827832 20 C 4.733976 4.805457 2.437880 4.682202 6.159809 21 C 4.826385 2.529662 3.451433 6.031450 5.402816 22 C 3.915480 4.530424 6.172729 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204050 6.524030 24 C 4.935869 5.490868 7.009856 5.344593 3.583562 25 C 5.611928 3.472436 4.080330 6.529031 6.168005 26 C 6.158718 6.669433 8.315889 6.586323 4.723247 27 C 5.211496 5.672472 6.991388 5.420222 4.117481 28 C 7.349478 7.778497 9.410138 7.667377 5.971333 29 C 6.572349 6.939384 8.257701 6.687187 5.502445 30 C 7.529360 7.897873 9.386774 7.713448 6.299076 31 C 8.909713 9.220013 10.687373 9.026542 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173570 2.617413 34 H 2.742322 1.089221 2.867182 4.223692 3.050075 35 H 2.163913 4.176492 3.550956 1.090368 2.747183 36 H 2.171226 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769855 3.749318 39 H 3.734439 3.886455 2.127910 3.601468 4.925733 40 H 5.168282 5.065818 3.424042 5.673239 6.472390 41 H 5.612474 5.716066 3.422344 5.377193 7.015083 42 H 4.980533 2.865937 3.743292 6.268892 5.552629 43 H 4.951116 5.401028 7.171637 5.816149 3.496374 44 H 6.468724 4.455439 4.879423 7.253234 7.020773 45 H 6.341744 6.891246 8.599826 6.866367 4.849569 46 H 4.559772 5.025162 6.126394 4.693555 3.710011 47 H 8.288352 8.705796 10.403387 8.627837 6.867910 48 H 7.036806 7.339224 8.491999 7.036305 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789945 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487650 4.161116 6.813687 4.212255 4.793785 22 C 6.644309 7.271888 1.367388 7.998519 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888424 7.760681 1.475648 9.242654 9.133607 25 C 4.662736 4.193656 7.295971 5.277361 4.855284 26 C 9.112951 9.125329 2.510953 10.478901 10.492748 27 C 8.055409 7.514508 2.481610 9.363037 8.893301 28 C 10.298854 10.110880 3.780989 11.657802 11.491551 29 C 9.372040 8.678053 3.761301 10.661663 10.045538 30 C 10.417468 9.913672 4.270407 11.743421 11.291780 31 C 11.764017 11.132009 5.706262 13.075042 12.499815 32 H 2.754740 3.832056 4.311445 3.978484 4.800763 33 H 4.136268 4.474362 3.591158 5.461128 5.727015 34 H 2.925696 4.169652 4.659779 4.208703 5.169070 35 H 4.587819 3.832105 4.098129 5.611676 4.994791 36 H 3.412833 2.987129 5.353032 4.197493 3.843646 37 H 4.583986 4.616385 4.323892 5.549639 5.573305 38 H 4.000693 2.892916 4.896594 5.052338 4.206134 39 H 3.348493 1.083079 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383814 4.640791 7.060571 4.035274 5.154157 43 H 7.560143 8.308708 2.211072 8.903831 9.563798 44 H 5.548159 4.734374 8.026707 6.045171 5.287503 45 H 9.254169 9.528921 2.741254 10.620366 10.868867 46 H 7.274301 6.540509 2.666888 8.539908 7.911085 47 H 11.240564 11.147393 4.656993 12.607113 12.525800 48 H 9.695881 8.747337 4.628862 10.931736 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793716 8.833708 0.000000 24 C 7.811172 2.540008 9.774899 0.000000 25 C 2.087925 7.700465 5.339134 7.992467 0.000000 26 C 8.931675 3.037012 11.082746 1.399785 9.188714 27 C 7.878832 3.763279 9.707789 1.399728 7.698405 28 C 9.957210 4.417220 12.178449 2.421144 10.001347 29 C 9.021431 4.947070 10.936433 2.420534 8.646679 30 C 9.999476 5.212816 12.114633 2.794989 9.757150 31 C 11.228800 6.624938 13.385373 4.230869 10.833790 32 H 4.830912 4.224761 4.834281 5.692923 5.969449 33 H 3.244509 3.825836 6.113912 4.578374 3.881779 34 H 2.647959 4.482017 5.158033 5.913697 4.134851 35 H 6.334696 4.872576 5.753844 4.900583 6.506169 36 H 6.022780 5.793864 4.352259 6.403384 6.492633 37 H 6.910362 4.664222 5.962951 5.391197 7.550671 38 H 3.711069 5.643512 5.102304 5.563309 3.195961 39 H 4.619200 7.250470 3.371472 7.377851 4.220332 40 H 4.692920 8.503457 2.160548 9.962305 5.997882 41 H 5.606972 9.411278 2.142773 9.805370 5.342047 42 H 1.080417 6.904651 4.870595 8.178522 3.147411 43 H 7.598909 1.079762 9.802713 2.944436 8.502107 44 H 3.131663 8.541808 5.902465 8.587376 1.080221 45 H 9.148724 2.750420 11.338872 2.161119 9.630528 46 H 7.193462 4.020111 8.789916 2.144556 6.896649 47 H 10.856444 5.083088 13.175905 3.404638 10.961709 48 H 9.290727 5.885382 11.076359 3.404059 8.677762 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435881 32 H 6.807959 6.138672 8.075137 7.516939 8.387213 33 H 5.718874 4.781701 6.787719 6.016435 6.916955 34 H 6.978586 6.316724 8.182726 7.624216 8.468815 35 H 6.199241 4.730657 7.145892 5.910380 7.024107 36 H 7.666256 6.397427 8.729709 7.633914 8.718038 37 H 6.498520 5.637220 7.608777 6.883640 7.779318 38 H 6.920268 5.145029 7.755575 6.216063 7.451793 39 H 8.770522 6.954162 9.648412 8.025155 9.319318 40 H 11.140757 10.190209 12.368406 11.516033 12.542557 41 H 11.187059 9.438281 12.113413 10.512169 11.808691 42 H 9.231416 8.412785 10.340145 9.614011 10.515557 43 H 2.935190 4.300481 4.264965 5.302324 5.289533 44 H 9.786356 8.143423 10.491176 8.971856 10.120329 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229764 3.324488 0.000000 34 H 9.832281 2.600316 1.779572 0.000000 35 H 8.272760 3.058828 4.255713 4.717505 0.000000 36 H 10.003925 2.497819 4.736510 4.539454 1.776682 37 H 9.097607 2.479704 4.891962 4.857302 1.774825 38 H 8.616299 4.034446 2.553444 3.474544 3.463091 39 H 10.468851 4.281075 4.507418 4.623638 3.497844 40 H 13.900827 4.514714 6.141010 4.682633 6.493135 41 H 12.953334 5.773584 6.576040 6.170919 5.545565 42 H 11.793754 4.750620 3.640968 2.545055 6.731807 43 H 6.630677 5.161704 4.657636 5.256095 5.930994 44 H 11.101043 6.907147 4.770756 5.186336 7.115285 45 H 4.585070 6.837371 5.980139 7.034215 6.637969 46 H 4.601957 5.569607 4.236581 5.782502 3.917373 47 H 2.672987 8.953390 7.704744 9.042228 8.149802 48 H 2.675109 8.045873 6.467046 8.129030 6.150892 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805640 0.000000 39 H 3.106221 4.656194 2.418279 0.000000 40 H 5.015884 6.213979 6.027256 4.947688 0.000000 41 H 4.496412 6.265195 4.757435 2.498573 4.295687 42 H 6.249202 7.040898 4.525801 5.268865 4.283331 43 H 6.834165 5.632790 6.630866 8.308565 9.340944 44 H 7.179362 8.307599 3.721486 4.599620 6.795823 45 H 7.954346 6.669001 7.476448 9.284421 11.194585 46 H 5.593540 5.068728 4.187135 5.924877 9.419208 47 H 9.702688 8.500476 8.802329 10.710315 13.280694 48 H 7.897265 7.324920 6.270195 7.989290 11.843332 41 42 43 44 45 41 H 0.000000 42 H 6.057142 0.000000 43 H 10.454122 7.573246 0.000000 44 H 5.576982 4.162660 9.346177 0.000000 45 H 11.632318 9.326074 2.300787 10.309549 0.000000 46 H 8.412649 7.795593 4.762608 7.313068 4.292191 47 H 13.167653 11.193212 4.724826 11.460960 2.458078 48 H 10.446755 9.977174 6.318512 8.879799 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832803 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0777349989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0355514787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000090 -0.000001485 -0.000000928 2 9 0.000000027 -0.000000948 -0.000000401 3 9 -0.000000047 0.000000762 -0.000000362 4 8 -0.000000024 0.000000698 0.000000180 5 7 0.000000118 -0.000000239 0.000000973 6 7 0.000000130 0.000000016 -0.000000595 7 7 -0.000000135 0.000000230 0.000001734 8 7 -0.000000173 -0.000000253 0.000002029 9 7 -0.000000067 0.000000995 0.000000542 10 6 -0.000000043 0.000000080 -0.000000010 11 6 0.000000002 -0.000000117 -0.000000843 12 6 -0.000000020 -0.000000506 0.000000538 13 6 -0.000000002 0.000000229 -0.000000224 14 6 -0.000000017 0.000000466 -0.000001347 15 6 -0.000000168 -0.000000593 -0.000000597 16 6 0.000000057 -0.000000281 -0.000000325 17 6 0.000000002 0.000000889 -0.000000026 18 6 0.000000187 -0.000000602 -0.000000375 19 6 -0.000000042 -0.000000088 -0.000000376 20 6 0.000000007 0.000001095 -0.000000125 21 6 0.000000085 -0.000000891 0.000001594 22 6 0.000000041 -0.000001350 -0.000000834 23 6 0.000000005 0.000000587 -0.000000340 24 6 -0.000000047 -0.000000310 -0.000000343 25 6 0.000000244 0.000000014 0.000001957 26 6 -0.000000159 -0.000000766 -0.000000467 27 6 -0.000000033 0.000000396 0.000000157 28 6 0.000000002 -0.000000499 0.000000004 29 6 -0.000000234 0.000000817 0.000000142 30 6 -0.000000070 0.000000349 0.000000123 31 6 0.000000278 0.000000690 0.000000192 32 1 0.000000015 -0.000000593 -0.000001008 33 1 -0.000000003 -0.000000625 0.000000632 34 1 0.000000034 -0.000001075 0.000000308 35 1 -0.000000015 0.000000899 -0.000001132 36 1 -0.000000014 0.000000723 -0.000001396 37 1 -0.000000000 0.000000292 -0.000001859 38 1 -0.000000020 0.000000726 0.000000706 39 1 -0.000000039 0.000001331 0.000000096 40 1 0.000000002 -0.000000540 -0.000000522 41 1 -0.000000041 0.000001662 -0.000000045 42 1 -0.000000013 -0.000001218 0.000001299 43 1 0.000000008 -0.000001792 -0.000000741 44 1 -0.000000056 0.000000660 0.000002485 45 1 0.000000063 -0.000001241 -0.000000684 46 1 0.000000009 0.000000755 0.000000056 47 1 0.000000081 -0.000000689 -0.000000263 48 1 -0.000000008 0.000001345 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002485 RMS 0.000000706 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 0.000000118 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 25 26 34 48 DE= -7.55D-11 DEPred=-7.51D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00010 0.00240 0.00349 0.00436 0.00514 Eigenvalues --- 0.00795 0.00937 0.01209 0.01518 0.01621 Eigenvalues --- 0.01695 0.01833 0.01932 0.02062 0.02105 Eigenvalues --- 0.02149 0.02164 0.02178 0.02187 0.02206 Eigenvalues --- 0.02215 0.02219 0.02235 0.02253 0.02277 Eigenvalues --- 0.02285 0.02295 0.02315 0.02341 0.02481 Eigenvalues --- 0.02517 0.02824 0.03160 0.03838 0.04543 Eigenvalues --- 0.04815 0.05091 0.05122 0.05597 0.05637 Eigenvalues --- 0.05694 0.05990 0.06414 0.06917 0.07736 Eigenvalues --- 0.07971 0.08105 0.09156 0.09385 0.12385 Eigenvalues --- 0.13741 0.15219 0.15775 0.15921 0.15970 Eigenvalues --- 0.15992 0.16002 0.16004 0.16009 0.16028 Eigenvalues --- 0.16055 0.16099 0.16142 0.16340 0.17155 Eigenvalues --- 0.17653 0.19027 0.21683 0.21929 0.22532 Eigenvalues --- 0.22667 0.23146 0.23309 0.23810 0.24102 Eigenvalues --- 0.24339 0.24561 0.24772 0.24969 0.25051 Eigenvalues --- 0.25386 0.25864 0.25893 0.26897 0.27419 Eigenvalues --- 0.28047 0.28637 0.29581 0.31266 0.32070 Eigenvalues --- 0.32519 0.33211 0.34056 0.34266 0.34521 Eigenvalues --- 0.34557 0.34725 0.34850 0.34992 0.35126 Eigenvalues --- 0.35429 0.35485 0.35512 0.35546 0.35640 Eigenvalues --- 0.35695 0.35893 0.36038 0.36148 0.36705 Eigenvalues --- 0.37276 0.40180 0.41028 0.42131 0.42539 Eigenvalues --- 0.42920 0.43914 0.44781 0.45812 0.46412 Eigenvalues --- 0.46702 0.46927 0.47397 0.47700 0.47892 Eigenvalues --- 0.48338 0.49339 0.49825 0.50131 0.52299 Eigenvalues --- 0.53030 0.53616 0.55254 0.56747 0.61405 Eigenvalues --- 0.63021 0.65964 1.28162 Eigenvalue 1 is 9.95D-05 Eigenvector: D60 D61 D62 D54 D55 1 0.21440 0.21318 0.21290 0.19315 0.19193 D56 D68 D67 D13 D19 1 0.19164 -0.19133 -0.18551 -0.18426 0.18358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.09915404D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25729 0.74271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.360853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719715 2.594763 2 9 0 -3.548504 -0.954854 1.778524 3 9 0 -6.994534 -0.945063 -1.382998 4 8 0 -0.814691 0.222588 -1.278024 5 7 0 -2.097947 2.014383 0.698584 6 7 0 1.549811 -1.063094 0.252813 7 7 0 -1.832676 2.723070 -0.422908 8 7 0 -3.638121 3.568449 0.633401 9 7 0 8.612146 1.019701 -1.665181 10 6 0 -1.509663 -0.228789 -0.144026 11 6 0 -0.881545 -1.592054 0.276923 12 6 0 -1.347335 0.810977 0.992396 13 6 0 -2.997374 -0.431838 -0.467395 14 6 0 -0.813231 -2.562904 -0.906246 15 6 0 0.483071 -1.423741 0.893562 16 6 0 -3.942579 -0.781208 0.494755 17 6 0 -3.470307 -0.266412 -1.769010 18 6 0 2.649740 -0.992360 1.080792 19 6 0 -5.287166 -0.959094 0.221180 20 6 0 -4.810820 -0.435670 -2.096706 21 6 0 -3.181648 2.524963 1.303415 22 6 0 2.404305 -1.311089 2.387667 23 6 0 -5.698478 -0.778901 -1.090277 24 6 0 3.943157 -0.575763 0.505415 25 6 0 -2.782844 3.642506 -0.414573 26 6 0 5.141577 -0.713944 1.215408 27 6 0 3.975164 -0.026268 -0.781547 28 6 0 6.343816 -0.303459 0.662338 29 6 0 5.172801 0.385607 -1.344647 30 6 0 6.363283 0.250385 -0.622606 31 6 0 7.607151 0.675833 -1.200138 32 1 0 -1.539512 -2.010880 1.044087 33 1 0 -0.290324 1.069769 1.080947 34 1 0 -1.705023 0.422713 1.945135 35 1 0 -0.146065 -2.170487 -1.674232 36 1 0 -1.805650 -2.709200 -1.339319 37 1 0 -0.434477 -3.531946 -0.572755 38 1 0 -0.993020 1.173783 -1.371700 39 1 0 -2.753565 -0.004774 -2.537702 40 1 0 -5.985370 -1.226424 1.003854 41 1 0 -5.166835 -0.304920 -3.111211 42 1 0 -3.589784 2.111642 2.214399 43 1 0 3.087505 -1.316043 3.223788 44 1 0 -2.853467 4.391702 -1.189554 45 1 0 5.144370 -1.157854 2.205030 46 1 0 3.046703 0.073278 -1.331495 47 1 0 7.268788 -0.414841 1.216637 48 1 0 5.191312 0.813056 -2.340794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606254 4.266449 6.290062 0.000000 5 N 5.064256 3.476601 6.088339 2.960448 0.000000 6 N 2.560556 5.322812 8.700324 3.096339 4.793299 7 N 5.959202 4.617087 6.404822 2.831948 1.352904 8 N 7.145799 4.666863 5.975213 4.777038 2.188951 9 N 9.352722 12.792161 15.732399 9.468397 11.012850 10 C 3.850642 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126260 6.367305 2.390661 3.829337 12 C 3.656297 2.929386 6.373149 2.405145 1.448424 13 C 5.007411 2.370958 4.132677 2.418573 2.855253 14 C 3.925560 4.156385 6.407278 2.810194 5.017722 15 C 1.747182 4.154108 7.831120 3.018340 4.303530 16 C 5.225516 1.354072 3.587093 3.732833 3.355525 17 C 6.241875 3.614563 3.609674 2.744537 3.629658 18 C 2.536185 6.237505 9.954121 4.363760 5.632684 19 C 6.530945 2.334156 2.342795 4.862820 4.386411 20 C 7.387511 4.108576 2.353183 4.131898 4.601748 21 C 5.927769 3.531209 5.813432 4.191330 1.341984 22 C 1.717087 5.994488 10.133610 5.113843 5.846541 23 C 7.486020 3.589340 1.339051 4.988947 4.895537 24 C 3.984185 7.608515 11.105655 5.143456 6.575797 25 C 7.091309 5.150886 6.302536 4.039185 2.087819 26 C 4.712210 8.711639 12.413313 6.524679 7.753811 27 C 4.967134 8.001363 11.024527 4.821943 6.575539 28 C 6.085796 9.976381 13.509501 7.435452 8.754259 29 C 6.286280 9.360139 12.239943 5.990082 7.726026 30 C 6.763713 10.269448 13.432743 7.207889 8.743549 31 C 8.195603 11.661055 14.692514 8.434390 9.979268 32 H 2.780062 2.385506 6.064979 3.302415 4.078475 33 H 3.339761 3.898903 7.421388 2.560746 2.075090 34 H 3.322120 2.307351 6.397359 3.349850 2.059537 35 H 4.385142 4.997587 6.963333 2.516118 5.191651 36 H 4.794231 3.979475 5.480749 3.095341 5.152740 37 H 3.836541 4.676226 7.098085 3.839075 5.928339 38 H 5.209740 4.580994 6.364574 0.972290 2.492699 39 H 6.446269 4.490477 4.494808 2.323298 3.870449 40 H 6.937738 2.571416 2.606653 5.834597 5.070313 41 H 8.340400 5.191427 2.595570 4.751841 5.414035 42 H 5.801118 3.097593 5.820397 4.844242 2.129022 43 H 2.454607 6.801166 11.090880 6.153116 6.660128 44 H 8.040618 6.154529 6.757730 4.641762 3.128502 45 H 4.447791 8.705698 12.659866 7.039013 8.048827 46 H 4.889547 7.363833 10.092875 3.864650 5.861445 47 H 6.789965 10.845328 14.507984 8.483649 9.690471 48 H 7.106669 9.822356 12.349218 6.127822 7.988385 6 7 8 9 10 6 N 0.000000 7 N 5.121802 0.000000 8 N 6.964961 2.256122 0.000000 9 N 7.608765 10.655469 12.721974 0.000000 10 C 3.195924 2.982546 4.421961 10.311336 0.000000 11 C 2.488347 4.473781 5.861449 10.036095 1.558918 12 C 3.528821 2.427909 3.602809 10.310069 1.548844 13 C 4.646942 3.363323 4.198167 11.761063 1.535929 14 C 3.029326 5.405035 6.924162 10.111813 2.552272 15 C 1.295592 4.928673 6.478724 8.865632 2.544698 16 C 5.504939 4.192108 4.362504 12.865836 2.575323 17 C 5.470289 3.664809 4.528344 12.151154 2.546785 18 C 1.378549 6.013119 7.780639 6.865787 4.402711 19 C 6.837841 5.089861 4.836107 14.165623 3.864744 20 C 6.809664 4.652803 4.986149 13.508528 3.841014 21 C 6.030309 2.199810 1.321419 12.254467 3.531822 22 C 2.312847 6.490438 7.962302 7.771451 4.785393 23 C 7.377150 5.258669 5.110342 14.434661 4.329455 24 C 2.455484 6.715976 8.640986 5.390404 5.502310 25 C 6.431172 1.322214 1.354708 11.759631 4.084251 26 C 3.734873 7.945902 9.785741 4.831994 6.806059 27 C 2.833240 6.435719 8.537340 4.834921 5.525466 28 C 4.871061 8.785935 10.706613 3.509048 7.895121 29 C 4.216239 7.442449 9.574732 3.511967 6.817206 30 C 5.065679 8.563165 10.612030 2.595417 7.902021 31 C 6.467326 9.690490 11.755221 1.159536 9.222257 32 H 3.326910 4.964705 5.975093 10.935296 2.142044 33 H 2.936155 2.715481 4.201362 9.316528 2.161850 34 H 3.957969 3.303872 3.918312 10.946906 2.197092 35 H 2.795679 5.325164 7.103170 9.321140 2.823318 36 H 4.062471 5.509093 6.830700 11.069840 2.769255 37 H 3.273254 6.411135 7.882498 10.185886 3.500098 38 H 3.756149 2.001379 4.092849 9.610884 1.934247 39 H 5.236990 3.572327 4.858628 11.445096 2.706873 40 H 7.574278 5.905846 5.351413 15.008541 4.727034 41 H 7.550154 5.245218 5.600186 13.917828 4.710083 42 H 6.351551 3.227486 2.150390 12.850314 3.920036 43 H 3.354874 7.336281 8.706458 7.738177 5.801573 44 H 7.157101 2.100975 2.148626 11.960639 4.924213 45 H 4.091575 8.405165 10.096539 5.634337 7.117400 46 H 2.458061 5.626302 7.795121 5.655193 4.718242 47 H 5.835742 9.765820 11.626152 3.488180 8.885225 48 H 4.848429 7.527473 9.715807 3.493030 7.128415 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532027 3.908092 3.082939 0.000000 15 C 1.506901 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863945 4.489797 17 C 3.555961 3.645976 1.394717 3.616392 4.904885 18 C 3.670942 4.385938 5.882258 4.290349 2.217116 19 C 4.451207 4.387505 2.448527 4.884608 5.827832 20 C 4.733977 4.805456 2.437880 4.682204 6.159810 21 C 4.826385 2.529662 3.451434 6.031451 5.402815 22 C 3.915480 4.530424 6.172729 4.771733 2.436427 23 C 5.072799 5.079142 2.793635 5.204053 6.524031 24 C 4.935869 5.490856 7.009852 5.344599 3.583562 25 C 5.611927 3.472435 4.080330 6.529030 6.168004 26 C 6.158720 6.669415 8.315884 6.586335 4.723249 27 C 5.211494 5.672464 6.991384 5.420221 4.117479 28 C 7.349480 7.778476 9.410132 7.667389 5.971334 29 C 6.572347 6.939372 8.257696 6.687189 5.502444 30 C 7.529361 7.897856 9.386768 7.713456 6.299076 31 C 8.909713 9.219994 10.687366 9.026551 7.716496 32 H 1.094018 2.828865 2.627415 2.153141 2.111452 33 H 2.842762 1.091827 3.461257 4.173569 2.617412 34 H 2.742323 1.089221 2.867181 4.223692 3.050074 35 H 2.163913 4.176492 3.550960 1.090368 2.747182 36 H 2.171226 4.247187 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726996 38 H 3.221839 2.417875 2.722723 3.769855 3.749319 39 H 3.734439 3.886455 2.127910 3.601469 4.925734 40 H 5.168283 5.065817 3.424042 5.673243 6.472389 41 H 5.612475 5.716065 3.422344 5.377196 7.015084 42 H 4.980536 2.865938 3.743295 6.268896 5.552629 43 H 4.951116 5.401030 7.171638 5.816148 3.496374 44 H 6.468723 4.455439 4.879423 7.253233 7.020772 45 H 6.341748 6.891226 8.599822 6.866382 4.849572 46 H 4.559767 5.025161 6.126392 4.693547 3.710008 47 H 8.288355 8.705773 10.403381 8.627852 6.867912 48 H 7.036802 7.339214 8.491993 7.036303 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621684 6.789945 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754798 1.390326 8.128121 2.423525 0.000000 21 C 3.487652 4.161117 6.813679 4.212255 4.793785 22 C 6.644308 7.271889 1.367388 7.998518 8.540139 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888419 7.760680 1.475648 9.242651 9.133606 25 C 4.662737 4.193655 7.295963 5.277361 4.855283 26 C 9.112945 9.125327 2.510954 10.478897 10.492747 27 C 8.055404 7.514505 2.481610 9.363033 8.893299 28 C 10.298847 10.110877 3.780989 11.657796 11.491548 29 C 9.372034 8.678049 3.761301 10.661658 10.045535 30 C 10.417461 9.913668 4.270408 11.743415 11.291777 31 C 11.764009 11.132004 5.706262 13.075036 12.499811 32 H 2.754740 3.832056 4.311446 3.978485 4.800763 33 H 4.136267 4.474363 3.591150 5.461128 5.727015 34 H 2.925694 4.169651 4.659773 4.208700 5.169068 35 H 4.587823 3.832110 4.098130 5.611682 4.994798 36 H 3.412836 2.987128 5.353035 4.197498 3.843647 37 H 4.583985 4.616385 4.323900 5.549639 5.573306 38 H 4.000693 2.892916 4.896591 5.052338 4.206134 39 H 3.348493 1.083079 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896309 3.398124 1.083080 42 H 3.383817 4.640793 7.060564 4.035275 5.154158 43 H 7.560142 8.308710 2.211072 8.903830 9.563799 44 H 5.548159 4.734373 8.026699 6.045170 5.287502 45 H 9.254164 9.528920 2.741254 10.620363 10.868867 46 H 7.274298 6.540507 2.666889 8.539905 7.911083 47 H 11.240556 11.147389 4.656993 12.607107 12.525797 48 H 9.695875 8.747333 4.628862 10.931730 10.082734 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793716 8.833708 0.000000 24 C 7.811156 2.540009 9.774897 0.000000 25 C 2.087925 7.700465 5.339132 7.992450 0.000000 26 C 8.931649 3.037011 11.082743 1.399785 9.188686 27 C 7.878820 3.763281 9.707786 1.399728 7.698392 28 C 9.957179 4.417219 12.178445 2.421144 10.001314 29 C 9.021413 4.947072 10.936429 2.420534 8.646659 30 C 9.999449 5.212817 12.114628 2.794989 9.757121 31 C 11.228769 6.624939 13.385368 4.230870 10.833756 32 H 4.830914 4.224760 4.834281 5.692924 5.969450 33 H 3.244509 3.825837 6.113912 4.578359 3.881780 34 H 2.647958 4.482018 5.158030 5.913686 4.134851 35 H 6.334698 4.872574 5.753851 4.900586 6.506169 36 H 6.022781 5.793864 4.352262 6.403388 6.492629 37 H 6.910363 4.664223 5.962952 5.391210 7.550670 38 H 3.711068 5.643514 5.102304 5.563301 3.195959 39 H 4.619200 7.250472 3.371472 7.377850 4.220330 40 H 4.692920 8.503455 2.160548 9.962301 5.997882 41 H 5.606971 9.411280 2.142773 9.805370 5.342045 42 H 1.080417 6.904651 4.870596 8.178507 3.147411 43 H 7.598911 1.079762 9.802712 2.944437 8.502110 44 H 3.131663 8.541810 5.902464 8.587359 1.080221 45 H 9.148695 2.750417 11.338871 2.161119 9.630498 46 H 7.193461 4.020114 8.789914 2.144556 6.896648 47 H 10.856408 5.083087 13.175901 3.404638 10.961670 48 H 9.290713 5.885384 11.076355 3.404059 8.677746 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807962 6.138670 8.075139 7.516937 8.387214 33 H 5.718852 4.781691 6.787694 6.016421 6.916934 34 H 6.978569 6.316716 8.182708 7.624206 8.468800 35 H 6.199250 4.730655 7.145902 5.910380 7.024113 36 H 7.666267 6.397425 8.729720 7.633914 8.718044 37 H 6.498541 5.637225 7.608800 6.883648 7.779335 38 H 6.920255 5.145023 7.755560 6.216052 7.451779 39 H 8.770521 6.954160 9.648409 8.025152 9.319315 40 H 11.140752 10.190204 12.368400 11.516027 12.542551 41 H 11.187059 9.438280 12.113412 10.512167 11.808690 42 H 9.231392 8.412775 10.340117 9.613995 10.515533 43 H 2.935188 4.300485 4.264964 5.302328 5.289534 44 H 9.786328 8.143411 10.491142 8.971836 10.120298 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083693 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084080 3.405005 2.155292 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229742 3.324488 0.000000 34 H 9.832264 2.600318 1.779572 0.000000 35 H 8.272767 3.058828 4.255711 4.717505 0.000000 36 H 10.003932 2.497820 4.736508 4.539454 1.776682 37 H 9.097626 2.479702 4.891962 4.857302 1.774825 38 H 8.616284 4.034446 2.553444 3.474543 3.463092 39 H 10.468847 4.281074 4.507418 4.623636 3.497849 40 H 13.900820 4.514714 6.141009 4.682630 6.493141 41 H 12.953332 5.773584 6.576041 6.170917 5.545573 42 H 11.793726 4.750624 3.640968 2.545056 6.731811 43 H 6.630679 5.161703 4.657639 5.256097 5.930991 44 H 11.101006 6.907148 4.770757 5.186336 7.115285 45 H 4.585071 6.837376 5.980114 7.034197 6.637982 46 H 4.601957 5.569603 4.236581 5.782501 3.917362 47 H 2.672987 8.953394 7.704716 9.042207 8.149814 48 H 2.675109 8.045870 6.467035 8.129022 6.150889 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967238 4.805640 0.000000 39 H 3.106218 4.656193 2.418279 0.000000 40 H 5.015890 6.213980 6.027255 4.947688 0.000000 41 H 4.496413 6.265195 4.757435 2.498574 4.295687 42 H 6.249205 7.040900 4.525800 5.268865 4.283332 43 H 6.834164 5.632789 6.630870 8.308568 9.340942 44 H 7.179357 8.307597 3.721484 4.599618 6.795822 45 H 7.954361 6.669028 7.476436 9.284421 11.194580 46 H 5.593530 5.068722 4.187135 5.924875 9.419205 47 H 9.702702 8.500503 8.802312 10.710312 13.280687 48 H 7.897260 7.324924 6.270186 7.989286 11.843326 41 42 43 44 45 41 H 0.000000 42 H 6.057143 0.000000 43 H 10.454124 7.573248 0.000000 44 H 5.576980 4.162660 9.346181 0.000000 45 H 11.632320 9.326046 2.300779 10.309519 0.000000 46 H 8.412647 7.795592 4.762613 7.313067 4.292191 47 H 13.167653 11.193178 4.724823 11.460919 2.458077 48 H 10.446752 9.977162 6.318516 8.879782 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483002 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832798 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781175257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359340080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000089 -0.000001387 -0.000000735 2 9 0.000000034 -0.000000989 -0.000000416 3 9 0.000000134 0.000000735 -0.000000363 4 8 -0.000000134 0.000000596 0.000000228 5 7 -0.000000010 -0.000000512 0.000001483 6 7 -0.000000229 -0.000000367 -0.000000688 7 7 -0.000000024 0.000000098 0.000001479 8 7 -0.000000168 -0.000000660 0.000002036 9 7 0.000000031 0.000000885 0.000000470 10 6 0.000000147 0.000000055 -0.000000191 11 6 0.000000026 -0.000000357 -0.000000756 12 6 -0.000000041 -0.000000618 0.000000589 13 6 0.000000102 0.000000279 0.000000044 14 6 0.000000020 0.000000562 -0.000001283 15 6 0.000000232 -0.000000306 -0.000000887 16 6 -0.000000123 -0.000000248 -0.000000428 17 6 -0.000000043 0.000000932 -0.000000072 18 6 -0.000000243 -0.000000499 -0.000000654 19 6 0.000000119 -0.000000169 -0.000000356 20 6 0.000000024 0.000001157 -0.000000137 21 6 -0.000000019 -0.000000458 0.000001394 22 6 -0.000000075 -0.000001407 -0.000000496 23 6 -0.000000242 0.000000538 -0.000000240 24 6 0.000000120 -0.000000236 -0.000000238 25 6 -0.000000001 0.000000619 0.000002159 26 6 0.000000162 -0.000000704 -0.000000323 27 6 0.000000011 0.000000462 -0.000000110 28 6 0.000000132 -0.000000313 -0.000000357 29 6 0.000000130 0.000000822 0.000000150 30 6 -0.000000034 0.000000286 0.000000191 31 6 -0.000000211 0.000000622 0.000000452 32 1 0.000000018 -0.000000545 -0.000001086 33 1 0.000000006 -0.000000599 0.000000626 34 1 0.000000076 -0.000001068 0.000000310 35 1 -0.000000048 0.000000902 -0.000001131 36 1 -0.000000016 0.000000701 -0.000001411 37 1 0.000000007 0.000000306 -0.000001863 38 1 -0.000000011 0.000000738 0.000000683 39 1 -0.000000012 0.000001388 0.000000026 40 1 0.000000010 -0.000000566 -0.000000588 41 1 -0.000000036 0.000001687 -0.000000065 42 1 0.000000170 -0.000001250 0.000001123 43 1 0.000000078 -0.000001805 -0.000000638 44 1 0.000000003 0.000000619 0.000002468 45 1 0.000000014 -0.000001242 -0.000000680 46 1 -0.000000083 0.000000756 0.000000085 47 1 -0.000000047 -0.000000702 -0.000000313 48 1 -0.000000042 0.000001262 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000070 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 26 34 49 DE= 3.23D-11 DEPred=-6.36D-12 R=-5.08D+00 Trust test=-5.08D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00018 0.00194 0.00305 0.00382 0.00511 Eigenvalues --- 0.00592 0.00952 0.01230 0.01506 0.01608 Eigenvalues --- 0.01690 0.01826 0.01928 0.02043 0.02104 Eigenvalues --- 0.02149 0.02160 0.02164 0.02183 0.02208 Eigenvalues --- 0.02211 0.02216 0.02230 0.02248 0.02275 Eigenvalues --- 0.02280 0.02287 0.02316 0.02354 0.02491 Eigenvalues --- 0.02514 0.02844 0.03013 0.03834 0.04109 Eigenvalues --- 0.04811 0.05033 0.05108 0.05591 0.05635 Eigenvalues --- 0.05688 0.05898 0.06400 0.06728 0.06984 Eigenvalues --- 0.07922 0.08109 0.08279 0.09329 0.12193 Eigenvalues --- 0.14040 0.14925 0.15382 0.15902 0.15934 Eigenvalues --- 0.15991 0.15998 0.16002 0.16004 0.16011 Eigenvalues --- 0.16031 0.16048 0.16110 0.16327 0.17110 Eigenvalues --- 0.17608 0.18851 0.20611 0.21900 0.22153 Eigenvalues --- 0.22683 0.22912 0.23203 0.23724 0.24053 Eigenvalues --- 0.24273 0.24678 0.24742 0.24939 0.25015 Eigenvalues --- 0.25267 0.25666 0.25900 0.26766 0.27099 Eigenvalues --- 0.28014 0.29310 0.29449 0.30751 0.31385 Eigenvalues --- 0.32049 0.32675 0.33374 0.34100 0.34515 Eigenvalues --- 0.34552 0.34630 0.34847 0.34977 0.35119 Eigenvalues --- 0.35414 0.35485 0.35498 0.35526 0.35636 Eigenvalues --- 0.35667 0.35711 0.36008 0.36153 0.36321 Eigenvalues --- 0.37193 0.40014 0.40765 0.42070 0.42469 Eigenvalues --- 0.43141 0.43407 0.44554 0.45805 0.46331 Eigenvalues --- 0.46697 0.46870 0.47358 0.47518 0.47865 Eigenvalues --- 0.47942 0.49049 0.49871 0.50148 0.51975 Eigenvalues --- 0.52828 0.53491 0.54863 0.56218 0.61243 Eigenvalues --- 0.62320 0.65321 1.27942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.25460207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.04196 -0.04196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 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D79 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12281 -0.00000 -0.00000 0.00001 0.00001 -3.12280 D87 3.13062 0.00000 -0.00000 -0.00000 -0.00000 3.13061 D88 0.00356 0.00000 -0.00000 0.00000 0.00000 0.00357 D89 -2.93456 0.00000 -0.00000 0.00009 0.00009 -2.93447 D90 0.20892 0.00000 -0.00000 0.00009 0.00009 0.20901 D91 0.22279 0.00000 -0.00000 0.00009 0.00009 0.22288 D92 -2.91692 0.00000 -0.00000 0.00009 0.00009 -2.91683 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 -0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 -0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 -0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.02638 -0.00000 -0.00000 0.00001 0.00001 0.02638 D103 0.01006 -0.00000 -0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 -0.00000 0.00001 0.00001 -3.11709 D105 3.13141 0.00000 -0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 -0.00000 -0.00000 -0.00000 -0.00903 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13440 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D110 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 -0.00001 -0.00001 3.12247 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.019789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719681 2.594780 2 9 0 -3.548511 -0.954837 1.778529 3 9 0 -6.994527 -0.945089 -1.383008 4 8 0 -0.814689 0.222585 -1.278019 5 7 0 -2.097954 2.014391 0.698575 6 7 0 1.549812 -1.063088 0.252820 7 7 0 -1.832680 2.723074 -0.422919 8 7 0 -3.638139 3.568446 0.633371 9 7 0 8.612150 1.019687 -1.665184 10 6 0 -1.509664 -0.228785 -0.144020 11 6 0 -0.881544 -1.592047 0.276940 12 6 0 -1.347340 0.810988 0.992396 13 6 0 -2.997372 -0.431840 -0.467393 14 6 0 -0.813230 -2.562906 -0.906221 15 6 0 0.483072 -1.423726 0.893576 16 6 0 -3.942581 -0.781205 0.494757 17 6 0 -3.470301 -0.266428 -1.769011 18 6 0 2.649743 -0.992350 1.080796 19 6 0 -5.287166 -0.959099 0.221177 20 6 0 -4.810812 -0.435694 -2.096712 21 6 0 -3.181666 2.524965 1.303393 22 6 0 2.404310 -1.311064 2.387675 23 6 0 -5.698473 -0.778919 -1.090283 24 6 0 3.943159 -0.575760 0.505415 25 6 0 -2.782853 3.642505 -0.414596 26 6 0 5.141592 -0.714034 1.215370 27 6 0 3.975153 -0.026179 -0.781511 28 6 0 6.343831 -0.303551 0.662298 29 6 0 5.172791 0.385694 -1.344611 30 6 0 6.363286 0.250380 -0.622608 31 6 0 7.607155 0.675824 -1.200141 32 1 0 -1.539510 -2.010865 1.044108 33 1 0 -0.290330 1.069784 1.080946 34 1 0 -1.705028 0.422729 1.945137 35 1 0 -0.146068 -2.170493 -1.674212 36 1 0 -1.805649 -2.709211 -1.339289 37 1 0 -0.434470 -3.531944 -0.572722 38 1 0 -0.993021 1.173779 -1.371703 39 1 0 -2.753556 -0.004796 -2.537703 40 1 0 -5.985372 -1.226424 1.003851 41 1 0 -5.166823 -0.304956 -3.111219 42 1 0 -3.589806 2.111645 2.214375 43 1 0 3.087513 -1.316004 3.223794 44 1 0 -2.853475 4.391697 -1.189581 45 1 0 5.144391 -1.158018 2.204958 46 1 0 3.046683 0.073434 -1.331431 47 1 0 7.268814 -0.415006 1.216566 48 1 0 5.191293 0.813209 -2.340730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441149 0.000000 3 F 8.740259 4.676584 0.000000 4 O 4.606249 4.266450 6.290063 0.000000 5 N 5.064253 3.476598 6.088344 2.960450 0.000000 6 N 2.560557 5.322819 8.700321 3.096334 4.793305 7 N 5.959197 4.617086 6.404831 2.831951 1.352905 8 N 7.145799 4.666852 5.975210 4.777036 2.188951 9 N 9.352718 12.792169 15.732398 9.468398 11.012862 10 C 3.850641 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126262 6.367303 2.390660 3.829337 12 C 3.656295 2.929385 6.373153 2.405145 1.448424 13 C 5.007413 2.370958 4.132677 2.418573 2.855255 14 C 3.925561 4.156384 6.407269 2.810195 5.017722 15 C 1.747183 4.154114 7.831119 3.018335 4.303531 16 C 5.225523 1.354072 3.587092 3.732833 3.355525 17 C 6.241875 3.614563 3.609674 2.744537 3.629663 18 C 2.536184 6.237514 9.954120 4.363755 5.632691 19 C 6.530952 2.334156 2.342795 4.862820 4.386413 20 C 7.387512 4.108576 2.353183 4.131899 4.601754 21 C 5.927770 3.531197 5.813428 4.191327 1.341984 22 C 1.717087 5.994500 10.133613 5.113839 5.846545 23 C 7.486024 3.589340 1.339051 4.988948 4.895542 24 C 3.984183 7.608524 11.105653 5.143453 6.575807 25 C 7.091306 5.150882 6.302542 4.039186 2.087820 26 C 4.712210 8.711660 12.413313 6.524685 7.753864 27 C 4.967131 8.001358 11.024522 4.821928 6.575501 28 C 6.085795 9.976401 13.509502 7.435459 8.754308 29 C 6.286276 9.360136 12.239938 5.990071 7.725995 30 C 6.763710 10.269456 13.432741 7.207888 8.743560 31 C 8.195599 11.661063 14.692512 8.434390 9.979280 32 H 2.780064 2.385509 6.064980 3.302415 4.078473 33 H 3.339756 3.898904 7.421391 2.560745 2.075090 34 H 3.322118 2.307352 6.397365 3.349850 2.059538 35 H 4.385145 4.997585 6.963318 2.516117 5.191650 36 H 4.794231 3.979470 5.480738 3.095348 5.152742 37 H 3.836542 4.676228 7.098079 3.839075 5.928339 38 H 5.209735 4.580993 6.364575 0.972290 2.492701 39 H 6.446265 4.490478 4.494808 2.323298 3.870456 40 H 6.937747 2.571416 2.606652 5.834598 5.070315 41 H 8.340400 5.191427 2.595570 4.751841 5.414043 42 H 5.801121 3.097576 5.820388 4.844238 2.129021 43 H 2.454609 6.801180 11.090885 6.153110 6.660130 44 H 8.040614 6.154525 6.757738 4.641763 3.128503 45 H 4.447791 8.705726 12.659865 7.039022 8.048909 46 H 4.889542 7.363815 10.092866 3.864620 5.861359 47 H 6.789965 10.845356 14.507986 8.483660 9.690543 48 H 7.106664 9.822345 12.349213 6.127806 7.988325 6 7 8 9 10 6 N 0.000000 7 N 5.121806 0.000000 8 N 6.964966 2.256122 0.000000 9 N 7.608766 10.655479 12.721993 0.000000 10 C 3.195924 2.982549 4.421958 10.311341 0.000000 11 C 2.488347 4.473783 5.861445 10.036097 1.558917 12 C 3.528827 2.427910 3.602809 10.310079 1.548845 13 C 4.646941 3.363327 4.198161 11.761065 1.535929 14 C 3.029322 5.405039 6.924156 10.111815 2.552272 15 C 1.295593 4.928673 6.478725 8.865632 2.544698 16 C 5.504941 4.192110 4.362495 12.865840 2.575324 17 C 5.470283 3.664818 4.528341 12.151152 2.546785 18 C 1.378548 6.013123 7.780649 6.865785 4.402711 19 C 6.837842 5.089866 4.836099 14.165626 3.864745 20 C 6.809659 4.652813 4.986146 13.508525 3.841015 21 C 6.030316 2.199810 1.321419 12.254485 3.531818 22 C 2.312848 6.490438 7.962310 7.771445 4.785394 23 C 7.377147 5.258677 5.110337 14.434661 4.329455 24 C 2.455485 6.715983 8.641000 5.390402 5.502311 25 C 6.431177 1.322215 1.354708 11.759645 4.084251 26 C 3.734866 7.945953 9.785807 4.831993 6.806071 27 C 2.833250 6.435674 8.537297 4.834921 5.525456 28 C 4.871056 8.785982 10.706676 3.509047 7.895132 29 C 4.216247 7.442411 9.574696 3.511966 6.817199 30 C 5.065680 8.563174 10.612047 2.595417 7.902024 31 C 6.467327 9.690499 11.755239 1.159536 9.222260 32 H 3.326910 4.964706 5.975087 10.935298 2.142043 33 H 2.936163 2.715479 4.201364 9.316539 2.161850 34 H 3.957976 3.303872 3.918314 10.946915 2.197092 35 H 2.795677 5.325166 7.103163 9.321144 2.823315 36 H 4.062468 5.509100 6.830694 11.069844 2.769257 37 H 3.273247 6.411137 7.882493 10.185881 3.500098 38 H 3.756148 2.001383 4.092848 9.610889 1.934247 39 H 5.236982 3.572338 4.858627 11.445093 2.706873 40 H 7.574280 5.905850 5.351406 15.008546 4.727035 41 H 7.550146 5.245230 5.600185 13.917824 4.710084 42 H 6.351559 3.227485 2.150390 12.850335 3.920030 43 H 3.354874 7.336278 8.706465 7.738165 5.801573 44 H 7.157104 2.100975 2.148626 11.960652 4.924214 45 H 4.091559 8.405245 10.096642 5.634338 7.117416 46 H 2.458080 5.626203 7.795023 5.655194 4.718217 47 H 5.835735 9.765892 11.626247 3.488177 8.885243 48 H 4.848441 7.527402 9.715733 3.493030 7.128401 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529469 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174092 3.085126 1.393272 3.863941 4.489800 17 C 3.555959 3.645979 1.394717 3.616386 4.904882 18 C 3.670941 4.385944 5.882258 4.290345 2.217114 19 C 4.451206 4.387507 2.448527 4.884601 5.827834 20 C 4.733975 4.805460 2.437880 4.682196 6.159808 21 C 4.826381 2.529662 3.451427 6.031444 5.402816 22 C 3.915481 4.530429 6.172732 4.771731 2.436428 23 C 5.072798 5.079145 2.793636 5.204045 6.524030 24 C 4.935869 5.490865 7.009853 5.344595 3.583562 25 C 5.611927 3.472436 4.080330 6.529030 6.168005 26 C 6.158711 6.669456 8.315892 6.586302 4.723242 27 C 5.211504 5.672436 6.991377 5.420254 4.117485 28 C 7.349474 7.778513 9.410140 7.667363 5.971329 29 C 6.572356 6.939351 8.257690 6.687217 5.502449 30 C 7.529362 7.897865 9.386769 7.713455 6.299076 31 C 8.909714 9.220003 10.687368 9.026551 7.716496 32 H 1.094018 2.828862 2.627416 2.153141 2.111453 33 H 2.842763 1.091827 3.461258 4.173570 2.617413 34 H 2.742322 1.089221 2.867183 4.223691 3.050076 35 H 2.163913 4.176492 3.550952 1.090368 2.747183 36 H 2.171226 4.247188 2.714189 1.092635 3.446216 37 H 2.164486 4.705740 4.023705 1.092572 2.726994 38 H 3.221838 2.417876 2.722722 3.769856 3.749316 39 H 3.734436 3.886458 2.127910 3.601462 4.925729 40 H 5.168283 5.065820 3.424042 5.673237 6.472393 41 H 5.612472 5.716069 3.422344 5.377187 7.015080 42 H 4.980529 2.865937 3.743284 6.268885 5.552630 43 H 4.951117 5.401033 7.171641 5.816148 3.496374 44 H 6.468724 4.455440 4.879424 7.253234 7.020772 45 H 6.341729 6.891289 8.599832 6.866323 4.849558 46 H 4.559786 5.025096 6.126375 4.693615 3.710019 47 H 8.288344 8.705827 10.403393 8.627811 6.867905 48 H 7.036818 7.339173 8.491983 7.036353 6.134489 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621688 6.789941 0.000000 19 C 1.383618 2.782380 7.983393 0.000000 20 C 2.754798 1.390326 8.128117 2.423525 0.000000 21 C 3.487642 4.161113 6.813690 4.212247 4.793781 22 C 6.644315 7.271888 1.367388 7.998525 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888423 7.760676 1.475648 9.242653 9.133602 25 C 4.662735 4.193660 7.295969 5.277361 4.855289 26 C 9.112958 9.125326 2.510953 10.478906 10.492745 27 C 8.055399 7.514497 2.481610 9.363027 8.893292 28 C 10.298859 10.110877 3.780988 11.657805 11.491547 29 C 9.372030 8.678042 3.761300 10.661654 10.045529 30 C 10.417465 9.913665 4.270406 11.743417 11.291773 31 C 11.764013 11.132002 5.706261 13.075038 12.499808 32 H 2.754742 3.832056 4.311445 3.978486 4.800763 33 H 4.136269 4.474364 3.591159 5.461130 5.727017 34 H 2.925697 4.169655 4.659781 4.208705 5.169073 35 H 4.587816 3.832098 4.098128 5.611672 4.994784 36 H 3.412830 2.987124 5.353031 4.197488 3.843640 37 H 4.583985 4.616380 4.323890 5.549636 5.573300 38 H 4.000693 2.892917 4.896589 5.052338 4.206135 39 H 3.348493 1.083079 6.577571 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896303 3.398124 1.083080 42 H 3.383802 4.640785 7.060577 4.035261 5.154149 43 H 7.560151 8.308709 2.211072 8.903839 9.563800 44 H 5.548159 4.734379 8.026704 6.045172 5.287510 45 H 9.254180 9.528918 2.741251 10.620374 10.868863 46 H 7.274282 6.540494 2.666888 8.539892 7.911074 47 H 11.240574 11.147391 4.656993 12.607120 12.525797 48 H 9.695865 8.747325 4.628862 10.931722 10.082728 21 22 23 24 25 21 C 0.000000 22 C 6.862500 0.000000 23 C 4.793710 8.833711 0.000000 24 C 7.811171 2.540007 9.774896 0.000000 25 C 2.087926 7.700469 5.339136 7.992460 0.000000 26 C 8.931712 3.037015 11.082745 1.399785 9.188746 27 C 7.878783 3.763273 9.707780 1.399728 7.698345 28 C 9.957238 4.417220 12.178448 2.421143 10.001371 29 C 9.021384 4.947064 10.936425 2.420534 8.646619 30 C 9.999466 5.212812 12.114627 2.794988 9.757133 31 C 11.228787 6.624933 13.385367 4.230868 10.833769 32 H 4.830907 4.224762 4.834282 5.692924 5.969448 33 H 3.244512 3.825841 6.113914 4.578371 3.881780 34 H 2.647960 4.482024 5.158036 5.913696 4.134852 35 H 6.334691 4.872574 5.753837 4.900584 6.506167 36 H 6.022773 5.793862 4.352252 6.403385 6.492632 37 H 6.910357 4.664218 5.962947 5.391201 7.550670 38 H 3.711066 5.643511 5.102304 5.563302 3.195960 39 H 4.619198 7.250467 3.371472 7.377843 4.220337 40 H 4.692912 8.503464 2.160548 9.962306 5.997882 41 H 5.606969 9.411278 2.142773 9.805363 5.342053 42 H 1.080417 6.904665 4.870585 8.178524 3.147411 43 H 7.598920 1.079762 9.802717 2.944432 8.502111 44 H 3.131664 8.541811 5.902470 8.587367 1.080221 45 H 9.148793 2.750428 11.338872 2.161118 9.630591 46 H 7.193374 4.020103 8.789903 2.144556 6.896545 47 H 10.856496 5.083091 13.175906 3.404638 10.961756 48 H 9.290650 5.885374 11.076348 3.404058 8.677668 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807953 6.138679 8.075133 7.516945 8.387214 33 H 5.718903 4.781655 6.787739 6.016394 6.916944 34 H 6.978610 6.316691 8.182744 7.624186 8.468808 35 H 6.199218 4.730694 7.145876 5.910414 7.024115 36 H 7.666236 6.397457 8.729695 7.633943 8.718045 37 H 6.498489 5.637266 7.608756 6.883682 7.779329 38 H 6.920278 5.144995 7.755582 6.216031 7.451782 39 H 8.770515 6.954150 9.648405 8.025144 9.319309 40 H 11.140764 10.190200 12.368412 11.516024 12.542555 41 H 11.187052 9.438273 12.113406 10.512161 11.808683 42 H 9.231456 8.412743 10.340177 9.613969 10.515552 43 H 2.935197 4.300468 4.264966 5.302310 5.289524 44 H 9.786387 8.143360 10.491198 8.971791 10.120308 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229752 3.324486 0.000000 34 H 9.832272 2.600314 1.779572 0.000000 35 H 8.272770 3.058828 4.255714 4.717504 0.000000 36 H 10.003934 2.497819 4.736510 4.539452 1.776682 37 H 9.097620 2.479704 4.891962 4.857300 1.774825 38 H 8.616287 4.034446 2.553444 3.474544 3.463091 39 H 10.468842 4.281074 4.507419 4.623640 3.497836 40 H 13.900824 4.514716 6.141012 4.682635 6.493132 41 H 12.953326 5.773584 6.576043 6.170923 5.545557 42 H 11.793746 4.750614 3.640973 2.545057 6.731801 43 H 6.630667 5.161706 4.657640 5.256102 5.930992 44 H 11.101017 6.907147 4.770756 5.186337 7.115284 45 H 4.585071 6.837358 5.980192 7.034260 6.637923 46 H 4.601957 5.569619 4.236499 5.782444 3.917444 47 H 2.672986 8.953384 7.704781 9.042260 8.149774 48 H 2.675109 8.045884 6.466984 8.128984 6.150947 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805640 0.000000 39 H 3.106216 4.656188 2.418281 0.000000 40 H 5.015879 6.213977 6.027255 4.947688 0.000000 41 H 4.496406 6.265189 4.757436 2.498574 4.295687 42 H 6.249191 7.040891 4.525798 5.268860 4.283318 43 H 6.834164 5.632787 6.630865 8.308563 9.340954 44 H 7.179362 8.307598 3.721486 4.599627 6.795823 45 H 7.954304 6.668937 7.476470 9.284413 11.194596 46 H 5.593595 5.068809 4.187073 5.924862 9.419193 47 H 9.702662 8.500438 8.802345 10.710309 13.280704 48 H 7.897311 7.324986 6.270148 7.989278 11.843318 41 42 43 44 45 41 H 0.000000 42 H 6.057136 0.000000 43 H 10.454123 7.573262 0.000000 44 H 5.576991 4.162660 9.346180 0.000000 45 H 11.632308 9.326146 2.300812 10.309612 0.000000 46 H 8.412640 7.795513 4.762592 7.312959 4.292191 47 H 13.167646 11.193267 4.724833 11.461006 2.458080 48 H 10.446747 9.977105 6.318495 8.879696 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629479 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0780529052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0358693564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2290 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3087 1655. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000167 -0.000001559 -0.000000870 2 9 0.000000077 -0.000000943 -0.000000383 3 9 -0.000000067 0.000000751 -0.000000417 4 8 -0.000000236 0.000000788 0.000000205 5 7 -0.000000335 -0.000000443 0.000000838 6 7 -0.000000077 -0.000000329 -0.000000506 7 7 0.000000233 0.000000184 0.000001566 8 7 -0.000000344 -0.000000429 0.000002047 9 7 -0.000000078 0.000000890 0.000000506 10 6 -0.000000008 0.000000103 -0.000000134 11 6 0.000000065 -0.000000130 -0.000000853 12 6 -0.000000050 -0.000000661 0.000000383 13 6 0.000000060 0.000000279 0.000000103 14 6 -0.000000004 0.000000514 -0.000001224 15 6 -0.000000096 -0.000000376 -0.000000805 16 6 0.000000180 -0.000000267 -0.000000474 17 6 0.000000067 0.000001014 0.000000047 18 6 0.000000223 -0.000000449 -0.000000329 19 6 -0.000000134 -0.000000122 -0.000000482 20 6 -0.000000019 0.000001095 -0.000000194 21 6 0.000000248 -0.000000335 0.000001570 22 6 -0.000000021 -0.000001318 -0.000000851 23 6 0.000000032 0.000000533 -0.000000142 24 6 0.000000033 -0.000000350 -0.000000309 25 6 0.000000162 -0.000000068 0.000002320 26 6 -0.000000156 -0.000000607 -0.000000460 27 6 0.000000015 0.000000274 0.000000175 28 6 0.000000002 -0.000000384 -0.000000285 29 6 0.000000051 0.000000766 0.000000118 30 6 -0.000000098 0.000000311 0.000000177 31 6 0.000000171 0.000000715 0.000000300 32 1 0.000000013 -0.000000641 -0.000000981 33 1 0.000000008 -0.000000601 0.000000641 34 1 -0.000000017 -0.000001038 0.000000332 35 1 -0.000000018 0.000000873 -0.000001127 36 1 -0.000000030 0.000000690 -0.000001428 37 1 0.000000020 0.000000270 -0.000001913 38 1 0.000000026 0.000000727 0.000000702 39 1 -0.000000056 0.000001400 0.000000023 40 1 0.000000050 -0.000000559 -0.000000562 41 1 -0.000000017 0.000001694 -0.000000043 42 1 0.000000036 -0.000001273 0.000001269 43 1 -0.000000012 -0.000001798 -0.000000708 44 1 -0.000000035 0.000000617 0.000002514 45 1 0.000000045 -0.000001159 -0.000000591 46 1 -0.000000056 0.000000732 0.000000024 47 1 0.000000001 -0.000000636 -0.000000235 48 1 -0.000000019 0.000001255 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002514 RMS 0.000000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000069 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 26 34 50 DE= 5.14D-11 DEPred=-4.02D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00021 0.00190 0.00315 0.00344 0.00515 Eigenvalues --- 0.00588 0.00971 0.01211 0.01506 0.01602 Eigenvalues --- 0.01699 0.01823 0.01932 0.02048 0.02103 Eigenvalues --- 0.02150 0.02161 0.02165 0.02181 0.02208 Eigenvalues --- 0.02211 0.02216 0.02230 0.02248 0.02275 Eigenvalues --- 0.02280 0.02286 0.02324 0.02355 0.02486 Eigenvalues --- 0.02510 0.02831 0.03035 0.03872 0.04035 Eigenvalues --- 0.04810 0.05060 0.05182 0.05611 0.05645 Eigenvalues --- 0.05688 0.05877 0.06358 0.06513 0.07065 Eigenvalues --- 0.07880 0.08096 0.08426 0.09306 0.12232 Eigenvalues --- 0.13931 0.14818 0.15379 0.15911 0.15949 Eigenvalues --- 0.15991 0.16000 0.16002 0.16004 0.16012 Eigenvalues --- 0.16032 0.16059 0.16111 0.16331 0.17125 Eigenvalues --- 0.17597 0.18765 0.20397 0.21893 0.22138 Eigenvalues --- 0.22672 0.22893 0.23199 0.23722 0.24041 Eigenvalues --- 0.24286 0.24680 0.24757 0.24938 0.25032 Eigenvalues --- 0.25266 0.25732 0.25895 0.26852 0.27127 Eigenvalues --- 0.28007 0.29305 0.29529 0.30795 0.31384 Eigenvalues --- 0.32187 0.32695 0.33143 0.34121 0.34515 Eigenvalues --- 0.34550 0.34631 0.34845 0.34969 0.35132 Eigenvalues --- 0.35438 0.35485 0.35498 0.35529 0.35635 Eigenvalues --- 0.35685 0.35720 0.35985 0.36148 0.36277 Eigenvalues --- 0.37101 0.40091 0.40861 0.42091 0.42419 Eigenvalues --- 0.43038 0.43424 0.44475 0.45839 0.46348 Eigenvalues --- 0.46704 0.46915 0.47332 0.47556 0.47850 Eigenvalues --- 0.47940 0.49149 0.49902 0.50204 0.51987 Eigenvalues --- 0.52834 0.53496 0.54804 0.56128 0.61134 Eigenvalues --- 0.62152 0.65332 1.27996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.16450996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49398 0.50602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 0.00000 -0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 -0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 -0.00000 -0.00000 -0.00000 1.89346 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.383692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719665 2.594777 2 9 0 -3.548508 -0.954857 1.778522 3 9 0 -6.994526 -0.945093 -1.383013 4 8 0 -0.814692 0.222603 -1.278016 5 7 0 -2.097971 2.014389 0.698587 6 7 0 1.549817 -1.063083 0.252817 7 7 0 -1.832700 2.723079 -0.422903 8 7 0 -3.638161 3.568438 0.633396 9 7 0 8.612168 1.019639 -1.665197 10 6 0 -1.509665 -0.228778 -0.144021 11 6 0 -0.881539 -1.592040 0.276931 12 6 0 -1.347349 0.810989 0.992402 13 6 0 -2.997373 -0.431838 -0.467394 14 6 0 -0.813217 -2.562891 -0.906236 15 6 0 0.483075 -1.423717 0.893571 16 6 0 -3.942580 -0.781216 0.494752 17 6 0 -3.470303 -0.266413 -1.769011 18 6 0 2.649745 -0.992339 1.080796 19 6 0 -5.287164 -0.959112 0.221171 20 6 0 -4.810813 -0.435681 -2.096712 21 6 0 -3.181681 2.524957 1.303411 22 6 0 2.404308 -1.311046 2.387676 23 6 0 -5.698472 -0.778921 -1.090287 24 6 0 3.943165 -0.575758 0.505414 25 6 0 -2.782879 3.642505 -0.414574 26 6 0 5.141591 -0.713994 1.215388 27 6 0 3.975169 -0.026224 -0.781531 28 6 0 6.343833 -0.303524 0.662313 29 6 0 5.172810 0.385636 -1.344634 30 6 0 6.363298 0.250358 -0.622614 31 6 0 7.607170 0.675787 -1.200150 32 1 0 -1.539504 -2.010867 1.044096 33 1 0 -0.290341 1.069789 1.080957 34 1 0 -1.705038 0.422722 1.945139 35 1 0 -0.146052 -2.170472 -1.674221 36 1 0 -1.805634 -2.709193 -1.339311 37 1 0 -0.434459 -3.531931 -0.572742 38 1 0 -0.993029 1.173796 -1.371694 39 1 0 -2.753561 -0.004769 -2.537701 40 1 0 -5.985369 -1.226448 1.003843 41 1 0 -5.166826 -0.304933 -3.111218 42 1 0 -3.589818 2.111629 2.214392 43 1 0 3.087508 -1.315985 3.223798 44 1 0 -2.853505 4.391701 -1.189554 45 1 0 5.144383 -1.157938 2.204995 46 1 0 3.046704 0.073362 -1.331464 47 1 0 7.268810 -0.414951 1.216596 48 1 0 5.191319 0.813115 -2.340769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606246 4.266449 6.290062 0.000000 5 N 5.064242 3.476599 6.088337 2.960449 0.000000 6 N 2.560557 5.322819 8.700325 3.096343 4.793318 7 N 5.959187 4.617087 6.404822 2.831950 1.352905 8 N 7.145786 4.666857 5.975203 4.777037 2.188951 9 N 9.352720 12.792181 15.732409 9.468415 11.012905 10 C 3.850636 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367304 2.390661 3.829337 12 C 3.656284 2.929385 6.373149 2.405145 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855251 14 C 3.925567 4.156382 6.407274 2.810196 5.017722 15 C 1.747183 4.154110 7.831120 3.018337 4.303532 16 C 5.225515 1.354072 3.587092 3.732832 3.355523 17 C 6.241872 3.614563 3.609674 2.744536 3.629654 18 C 2.536185 6.237513 9.954122 4.363761 5.632700 19 C 6.530946 2.334156 2.342795 4.862820 4.386409 20 C 7.387510 4.108576 2.353183 4.131898 4.601745 21 C 5.927756 3.531203 5.813424 4.191329 1.341984 22 C 1.717087 5.994494 10.133612 5.113838 5.846542 23 C 7.486020 3.589341 1.339051 4.988948 4.895535 24 C 3.984184 7.608527 11.105658 5.143463 6.575826 25 C 7.091295 5.150883 6.302531 4.039185 2.087819 26 C 4.712210 8.711656 12.413316 6.524691 7.753864 27 C 4.967133 8.001372 11.024532 4.821948 6.575551 28 C 6.085795 9.976400 13.509507 7.435467 8.754318 29 C 6.286278 9.360150 12.239950 5.990092 7.726049 30 C 6.763712 10.269464 13.432750 7.207903 8.743594 31 C 8.195601 11.661074 14.692523 8.434406 9.979319 32 H 2.780065 2.385505 6.064981 3.302415 4.078473 33 H 3.339744 3.898903 7.421388 2.560747 2.075090 34 H 3.322109 2.307351 6.397358 3.349850 2.059537 35 H 4.385146 4.997586 6.963329 2.516122 5.191653 36 H 4.794238 3.979471 5.480744 3.095344 5.152739 37 H 3.836553 4.676222 7.098081 3.839077 5.928339 38 H 5.209729 4.580994 6.364573 0.972290 2.492700 39 H 6.446266 4.490478 4.494808 2.323298 3.870446 40 H 6.937739 2.571416 2.606652 5.834597 5.070312 41 H 8.340399 5.191427 2.595570 4.751841 5.414032 42 H 5.801106 3.097584 5.820387 4.844239 2.129021 43 H 2.454608 6.801172 11.090882 6.153109 6.660125 44 H 8.040603 6.154526 6.757725 4.641763 3.128501 45 H 4.447790 8.705716 12.659867 7.039023 8.048889 46 H 4.889545 7.363835 10.092879 3.864649 5.861430 47 H 6.789964 10.845351 14.507990 8.483666 9.690542 48 H 7.106667 9.822365 12.349227 6.127832 7.988397 6 7 8 9 10 6 N 0.000000 7 N 5.121820 0.000000 8 N 6.964980 2.256123 0.000000 9 N 7.608766 10.655528 12.722047 0.000000 10 C 3.195931 2.982548 4.421959 10.311355 0.000000 11 C 2.488346 4.473782 5.861447 10.036095 1.558918 12 C 3.528839 2.427910 3.602809 10.310109 1.548845 13 C 4.646946 3.363323 4.198161 11.761078 1.535929 14 C 3.029316 5.405038 6.924158 10.111797 2.552272 15 C 1.295592 4.928675 6.478726 8.865632 2.544698 16 C 5.504943 4.192108 4.362497 12.865852 2.575323 17 C 5.470290 3.664807 4.528335 12.151166 2.546784 18 C 1.378549 6.013133 7.780657 6.865787 4.402715 19 C 6.837844 5.089861 4.836099 14.165637 3.864744 20 C 6.809665 4.652801 4.986138 13.508538 3.841014 21 C 6.030328 2.199810 1.321419 12.254530 3.531820 22 C 2.312848 6.490436 7.962304 7.771448 4.785392 23 C 7.377152 5.258669 5.110332 14.434673 4.329455 24 C 2.455485 6.716004 8.641021 5.390403 5.502319 25 C 6.431191 1.322215 1.354708 11.759702 4.084251 26 C 3.734869 7.945955 9.785805 4.831994 6.806073 27 C 2.833247 6.435731 8.537354 4.834921 5.525473 28 C 4.871058 8.785995 10.706686 3.509047 7.895137 29 C 4.216245 7.442473 9.574761 3.511966 6.817218 30 C 5.065680 8.563213 10.612087 2.595417 7.902036 31 C 6.467327 9.690545 11.755288 1.159536 9.222274 32 H 3.326908 4.964705 5.975088 10.935296 2.142044 33 H 2.936178 2.715481 4.201364 9.316574 2.161851 34 H 3.957986 3.303872 3.918311 10.946945 2.197092 35 H 2.795667 5.325169 7.103169 9.321122 2.823319 36 H 4.062463 5.509094 6.830694 11.069824 2.769256 37 H 3.273241 6.411137 7.882494 10.185858 3.500098 38 H 3.756159 2.001382 4.092849 9.610917 1.934247 39 H 5.236991 3.572325 4.858619 11.445107 2.706873 40 H 7.574282 5.905847 5.351406 15.008557 4.727035 41 H 7.550153 5.245216 5.600174 13.917836 4.710083 42 H 6.351568 3.227485 2.150390 12.850374 3.920032 43 H 3.354874 7.336274 8.706457 7.738171 5.801570 44 H 7.157118 2.100975 2.148626 11.960715 4.924213 45 H 4.091565 8.405227 10.096615 5.634337 7.117414 46 H 2.458073 5.626283 7.795104 5.655194 4.718242 47 H 5.835738 9.765894 11.626243 3.488178 8.885245 48 H 4.848438 7.527484 9.715821 3.493030 7.128425 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082938 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863941 4.489798 17 C 3.555962 3.645975 1.394717 3.616393 4.904885 18 C 3.670941 4.385951 5.882261 4.290342 2.217115 19 C 4.451206 4.387505 2.448527 4.884604 5.827833 20 C 4.733978 4.805455 2.437880 4.682203 6.159810 21 C 4.826383 2.529661 3.451428 6.031447 5.402817 22 C 3.915481 4.530425 6.172729 4.771733 2.436428 23 C 5.072799 5.079142 2.793636 5.204050 6.524031 24 C 4.935869 5.490880 7.009860 5.344588 3.583562 25 C 5.611927 3.472435 4.080326 6.529030 6.168006 26 C 6.158714 6.669455 8.315894 6.586308 4.723245 27 C 5.211500 5.672474 6.991391 5.420228 4.117484 28 C 7.349475 7.778520 9.410145 7.667363 5.971331 29 C 6.572353 6.939390 8.257705 6.687191 5.502448 30 C 7.529361 7.897889 9.386780 7.713442 6.299076 31 C 8.909713 9.220031 10.687380 9.026536 7.716496 32 H 1.094018 2.828863 2.627416 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173572 2.617414 34 H 2.742323 1.089220 2.867180 4.223692 3.050078 35 H 2.163913 4.176494 3.550959 1.090368 2.747180 36 H 2.171227 4.247187 2.714190 1.092635 3.446216 37 H 2.164487 4.705741 4.023705 1.092572 2.726996 38 H 3.221839 2.417876 2.722722 3.769856 3.749318 39 H 3.734441 3.886453 2.127910 3.601472 4.925734 40 H 5.168282 5.065818 3.424042 5.673238 6.472391 41 H 5.612476 5.716064 3.422344 5.377195 7.015083 42 H 4.980531 2.865936 3.743286 6.268889 5.552630 43 H 4.951117 5.401028 7.171638 5.816150 3.496374 44 H 6.468723 4.455439 4.879420 7.253233 7.020773 45 H 6.341736 6.891273 8.599830 6.866342 4.849563 46 H 4.559780 5.025151 6.126394 4.693574 3.710016 47 H 8.288347 8.705825 10.403395 8.627817 6.867908 48 H 7.036812 7.339224 8.492003 7.036317 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621689 6.789946 0.000000 19 C 1.383618 2.782380 7.983394 0.000000 20 C 2.754798 1.390326 8.128121 2.423525 0.000000 21 C 3.487646 4.161109 6.813697 4.212248 4.793776 22 C 6.644310 7.271888 1.367388 7.998521 8.540139 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888428 7.760684 1.475648 9.242658 9.133609 25 C 4.662733 4.193649 7.295979 5.277357 4.855276 26 C 9.112957 9.125332 2.510953 10.478906 10.492751 27 C 8.055412 7.514510 2.481610 9.363039 8.893303 28 C 10.298862 10.110884 3.780989 11.657808 11.491554 29 C 9.372044 8.678057 3.761301 10.661667 10.045542 30 C 10.417474 9.913677 4.270407 11.743426 11.291784 31 C 11.764025 11.132015 5.706262 13.075049 12.499820 32 H 2.754740 3.832059 4.311445 3.978486 4.800765 33 H 4.136267 4.474362 3.591167 5.461128 5.727014 34 H 2.925693 4.169650 4.659789 4.208700 5.169067 35 H 4.587821 3.832111 4.098121 5.611679 4.994797 36 H 3.412832 2.987129 5.353028 4.197492 3.843646 37 H 4.583982 4.616386 4.323890 5.549634 5.573305 38 H 4.000693 2.892914 4.896597 5.052337 4.206132 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408567 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383808 4.640783 7.060581 4.035265 5.154148 43 H 7.560145 8.308708 2.211072 8.903833 9.563798 44 H 5.548156 4.734368 8.026714 6.045167 5.287496 45 H 9.254175 9.528923 2.741253 10.620371 10.868867 46 H 7.274301 6.540510 2.666889 8.539908 7.911087 47 H 11.240573 11.147397 4.656993 12.607120 12.525803 48 H 9.695885 8.747342 4.628863 10.931740 10.082743 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793708 8.833710 0.000000 24 C 7.811188 2.540008 9.774902 0.000000 25 C 2.087925 7.700465 5.339127 7.992482 0.000000 26 C 8.931708 3.037013 11.082749 1.399785 9.188747 27 C 7.878833 3.763276 9.707792 1.399729 7.698405 28 C 9.957245 4.417220 12.178453 2.421143 10.001384 29 C 9.021439 4.947068 10.936437 2.420534 8.646686 30 C 9.999500 5.212814 12.114637 2.794988 9.757176 31 C 11.228827 6.624936 13.385379 4.230869 10.833820 32 H 4.830910 4.224761 4.834283 5.692923 5.969448 33 H 3.244510 3.825836 6.113912 4.578389 3.881780 34 H 2.647957 4.482021 5.158030 5.913710 4.134850 35 H 6.334698 4.872572 5.753848 4.900573 6.506172 36 H 6.022775 5.793864 4.352258 6.403378 6.492628 37 H 6.910359 4.664225 5.962948 5.391194 7.550670 38 H 3.711067 5.643510 5.102302 5.563316 3.195960 39 H 4.619193 7.250469 3.371472 7.377853 4.220324 40 H 4.692914 8.503459 2.160548 9.962309 5.997878 41 H 5.606963 9.411279 2.142773 9.805371 5.342037 42 H 1.080417 6.904656 4.870586 8.178538 3.147410 43 H 7.598911 1.079762 9.802714 2.944435 8.502106 44 H 3.131663 8.541808 5.902459 8.587391 1.080221 45 H 9.148766 2.750424 11.338874 2.161119 9.630570 46 H 7.193446 4.020107 8.789918 2.144556 6.896629 47 H 10.856490 5.083090 13.175910 3.404637 10.961757 48 H 9.290726 5.885379 11.076364 3.404059 8.677759 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807955 6.138676 8.075133 7.516942 8.387213 33 H 5.718902 4.781703 6.787747 6.016442 6.916974 34 H 6.978610 6.316727 8.182750 7.624224 8.468832 35 H 6.199221 4.730661 7.145872 5.910381 7.024097 36 H 7.666241 6.397431 8.729694 7.633916 8.718030 37 H 6.498500 5.637232 7.608759 6.883648 7.779312 38 H 6.920282 5.145030 7.755592 6.216068 7.451806 39 H 8.770524 6.954164 9.648415 8.025159 9.319322 40 H 11.140763 10.190212 12.368413 11.516037 12.542563 41 H 11.187060 9.438283 12.113414 10.512173 11.808694 42 H 9.231449 8.412788 10.340180 9.614019 10.515581 43 H 2.935194 4.300475 4.264966 5.302318 5.289529 44 H 9.786390 8.143423 10.491214 8.971864 10.120355 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229785 3.324487 0.000000 34 H 9.832300 2.600315 1.779572 0.000000 35 H 8.272750 3.058828 4.255716 4.717506 0.000000 36 H 10.003917 2.497822 4.736509 4.539453 1.776682 37 H 9.097600 2.479702 4.891964 4.857302 1.774825 38 H 8.616314 4.034446 2.553446 3.474544 3.463095 39 H 10.468856 4.281078 4.507417 4.623635 3.497853 40 H 13.900834 4.514714 6.141009 4.682631 6.493137 41 H 12.953338 5.773587 6.576040 6.170916 5.545572 42 H 11.793781 4.750616 3.640969 2.545053 6.731807 43 H 6.630673 5.161705 4.657633 5.256098 5.930990 44 H 11.101074 6.907146 4.770757 5.186335 7.115288 45 H 4.585071 6.837363 5.980172 7.034244 6.637940 46 H 4.601958 5.569614 4.236568 5.782494 3.917392 47 H 2.672986 8.953385 7.704779 9.042258 8.149777 48 H 2.675109 8.045879 6.467046 8.129032 6.150903 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967239 4.805642 0.000000 39 H 3.106222 4.656197 2.418276 0.000000 40 H 5.015883 6.213974 6.027255 4.947688 0.000000 41 H 4.496413 6.265195 4.757433 2.498573 4.295687 42 H 6.249196 7.040893 4.525799 5.268857 4.283323 43 H 6.834167 5.632795 6.630863 8.308564 9.340948 44 H 7.179357 8.307598 3.721486 4.599612 6.795819 45 H 7.954322 6.668969 7.476465 9.284422 11.194590 46 H 5.593555 5.068756 4.187125 5.924878 9.419209 47 H 9.702667 8.500450 8.802349 10.710318 13.280702 48 H 7.897273 7.324938 6.270196 7.989295 11.843335 41 42 43 44 45 41 H 0.000000 42 H 6.057132 0.000000 43 H 10.454122 7.573250 0.000000 44 H 5.576972 4.162659 9.346175 0.000000 45 H 11.632316 9.326116 2.300799 10.309591 0.000000 46 H 8.412651 7.795578 4.762600 7.313047 4.292191 47 H 13.167655 11.193257 4.724830 11.461009 2.458079 48 H 10.446760 9.977174 6.318504 8.879796 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832809 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775536150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353700794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2457 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1295 817. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000001318 -0.000000859 2 9 0.000000013 -0.000001056 -0.000000382 3 9 -0.000000151 0.000000706 -0.000000402 4 8 -0.000000023 0.000000742 0.000000162 5 7 0.000000371 -0.000000406 0.000001171 6 7 0.000000178 0.000000006 -0.000000486 7 7 -0.000000554 0.000000163 0.000001726 8 7 -0.000000144 -0.000000201 0.000001610 9 7 0.000000169 0.000001034 0.000000430 10 6 0.000000045 -0.000000025 0.000000043 11 6 -0.000000039 -0.000000142 -0.000000728 12 6 -0.000000089 -0.000000550 0.000000564 13 6 -0.000000042 0.000000270 -0.000000282 14 6 -0.000000049 0.000000542 -0.000001276 15 6 -0.000000036 -0.000000694 -0.000000779 16 6 0.000000106 -0.000000191 -0.000000366 17 6 -0.000000045 0.000000835 -0.000000080 18 6 0.000000143 -0.000000551 -0.000000465 19 6 -0.000000147 -0.000000159 -0.000000438 20 6 0.000000057 0.000001155 -0.000000112 21 6 0.000000261 -0.000001007 0.000001651 22 6 0.000000085 -0.000001443 -0.000000902 23 6 0.000000175 0.000000634 -0.000000297 24 6 -0.000000264 -0.000000221 -0.000000469 25 6 0.000000321 0.000000520 0.000001992 26 6 0.000000026 -0.000000799 -0.000000390 27 6 0.000000039 0.000000457 0.000000061 28 6 0.000000217 -0.000000188 -0.000000564 29 6 0.000000151 0.000000741 0.000000381 30 6 0.000000213 0.000000383 0.000000064 31 6 -0.000000699 0.000000389 0.000000651 32 1 -0.000000006 -0.000000574 -0.000001073 33 1 -0.000000073 -0.000000562 0.000000597 34 1 0.000000109 -0.000001115 0.000000354 35 1 -0.000000031 0.000000925 -0.000001170 36 1 -0.000000038 0.000000716 -0.000001394 37 1 0.000000026 0.000000295 -0.000001860 38 1 0.000000025 0.000000705 0.000000697 39 1 -0.000000078 0.000001299 0.000000132 40 1 -0.000000001 -0.000000558 -0.000000483 41 1 -0.000000029 0.000001663 -0.000000016 42 1 -0.000000050 -0.000001298 0.000001438 43 1 0.000000040 -0.000001802 -0.000000690 44 1 -0.000000059 0.000000625 0.000002508 45 1 0.000000039 -0.000001291 -0.000000647 46 1 0.000000031 0.000000773 0.000000119 47 1 -0.000000061 -0.000000745 -0.000000282 48 1 -0.000000083 0.000001320 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002508 RMS 0.000000718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000566 RMS 0.000000136 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 25 26 34 51 DE= -7.09D-11 DEPred=-2.38D-11 R= 2.98D+00 Trust test= 2.98D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00000 0.00125 0.00303 0.00434 0.00519 Eigenvalues --- 0.00726 0.00938 0.01224 0.01508 0.01621 Eigenvalues --- 0.01706 0.01826 0.01934 0.02053 0.02105 Eigenvalues --- 0.02149 0.02163 0.02173 0.02183 0.02206 Eigenvalues --- 0.02215 0.02219 0.02232 0.02252 0.02274 Eigenvalues --- 0.02281 0.02287 0.02308 0.02349 0.02480 Eigenvalues --- 0.02514 0.02842 0.03138 0.03845 0.04397 Eigenvalues --- 0.04815 0.05089 0.05127 0.05590 0.05636 Eigenvalues --- 0.05692 0.06000 0.06434 0.06819 0.07793 Eigenvalues --- 0.07898 0.08117 0.08944 0.09321 0.12367 Eigenvalues --- 0.14083 0.15245 0.15752 0.15921 0.15983 Eigenvalues --- 0.15987 0.16002 0.16003 0.16009 0.16024 Eigenvalues --- 0.16057 0.16083 0.16182 0.16508 0.17189 Eigenvalues --- 0.17652 0.18991 0.21765 0.21979 0.22464 Eigenvalues --- 0.22800 0.23106 0.23397 0.23748 0.24168 Eigenvalues --- 0.24289 0.24575 0.24758 0.24979 0.25080 Eigenvalues --- 0.25281 0.25892 0.25991 0.26854 0.27548 Eigenvalues --- 0.28145 0.28494 0.29583 0.31288 0.31764 Eigenvalues --- 0.32167 0.33125 0.34097 0.34482 0.34538 Eigenvalues --- 0.34554 0.34796 0.34839 0.34995 0.35185 Eigenvalues --- 0.35425 0.35485 0.35503 0.35545 0.35644 Eigenvalues --- 0.35705 0.35901 0.36067 0.36167 0.36865 Eigenvalues --- 0.37502 0.40243 0.41094 0.41963 0.42529 Eigenvalues --- 0.43044 0.44390 0.45052 0.45976 0.46436 Eigenvalues --- 0.46738 0.46908 0.47450 0.47788 0.47884 Eigenvalues --- 0.48813 0.49721 0.49908 0.50142 0.52571 Eigenvalues --- 0.53188 0.53685 0.55395 0.57558 0.61616 Eigenvalues --- 0.63019 0.66889 1.28203 Eigenvalue 1 is 2.05D-07 Eigenvector: D14 D13 D15 D19 D91 1 -0.28468 -0.27987 -0.27986 0.26813 -0.24640 D92 D89 D90 D18 D8 1 -0.23725 -0.21662 -0.20747 0.20345 -0.20245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.66449176D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09993 0.90007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90249 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.457490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719744 2.594764 2 9 0 -3.548504 -0.954819 1.778535 3 9 0 -6.994537 -0.945058 -1.382983 4 8 0 -0.814688 0.222563 -1.278033 5 7 0 -2.097925 2.014387 0.698563 6 7 0 1.549805 -1.063100 0.252817 7 7 0 -1.832652 2.723062 -0.422937 8 7 0 -3.638094 3.568458 0.633363 9 7 0 8.612124 1.019768 -1.665158 10 6 0 -1.509660 -0.228797 -0.144028 11 6 0 -0.881551 -1.592063 0.276933 12 6 0 -1.347320 0.810978 0.992383 13 6 0 -2.997373 -0.431840 -0.467392 14 6 0 -0.813248 -2.562925 -0.906226 15 6 0 0.483068 -1.423754 0.893567 16 6 0 -3.942580 -0.781190 0.494765 17 6 0 -3.470306 -0.266433 -1.769009 18 6 0 2.649737 -0.992376 1.080792 19 6 0 -5.287168 -0.959073 0.221193 20 6 0 -4.810820 -0.435688 -2.096701 21 6 0 -3.181625 2.524976 1.303388 22 6 0 2.404308 -1.311120 2.387664 23 6 0 -5.698479 -0.778899 -1.090266 24 6 0 3.943150 -0.575766 0.505416 25 6 0 -2.782816 3.642502 -0.414611 26 6 0 5.141580 -0.714006 1.215382 27 6 0 3.975144 -0.026197 -0.781515 28 6 0 6.343815 -0.303502 0.662317 29 6 0 5.172777 0.385695 -1.344609 30 6 0 6.363269 0.250416 -0.622595 31 6 0 7.607133 0.675884 -1.200120 32 1 0 -1.539520 -2.010875 1.044103 33 1 0 -0.290307 1.069765 1.080923 34 1 0 -1.705004 0.422726 1.945128 35 1 0 -0.146090 -2.170517 -1.674223 36 1 0 -1.805671 -2.709226 -1.339288 37 1 0 -0.434491 -3.531964 -0.572728 38 1 0 -0.993011 1.173759 -1.371718 39 1 0 -2.753563 -0.004813 -2.537706 40 1 0 -5.985372 -1.226387 1.003873 41 1 0 -5.166836 -0.304954 -3.111208 42 1 0 -3.589763 2.111666 2.214376 43 1 0 3.087513 -1.316079 3.223782 44 1 0 -2.853436 4.391691 -1.189599 45 1 0 5.144381 -1.157976 2.204977 46 1 0 3.046676 0.073391 -1.331443 47 1 0 7.268795 -0.414929 1.216595 48 1 0 5.191278 0.813201 -2.340732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441152 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606265 4.266449 6.290062 0.000000 5 N 5.064278 3.476594 6.088346 2.960449 0.000000 6 N 2.560556 5.322808 8.700319 3.096330 4.793281 7 N 5.959223 4.617081 6.404830 2.831948 1.352905 8 N 7.145823 4.666849 5.975215 4.777035 2.188951 9 N 9.352719 12.792142 15.732388 9.468379 11.012792 10 C 3.850653 2.894864 5.668501 1.404521 2.467365 11 C 2.837047 3.126264 6.367302 2.390661 3.829337 12 C 3.656318 2.929384 6.373154 2.405144 1.448424 13 C 5.007419 2.370958 4.132677 2.418573 2.855256 14 C 3.925550 4.156389 6.407271 2.810194 5.017722 15 C 1.747182 4.154111 7.831117 3.018340 4.303529 16 C 5.225525 1.354072 3.587093 3.732832 3.355524 17 C 6.241879 3.614563 3.609674 2.744537 3.629667 18 C 2.536185 6.237503 9.954117 4.363757 5.632674 19 C 6.530952 2.334156 2.342795 4.862820 4.386413 20 C 7.387514 4.108576 2.353183 4.131898 4.601757 21 C 5.927793 3.531196 5.813435 4.191328 1.341984 22 C 1.717087 5.994494 10.133611 5.113850 5.846552 23 C 7.486024 3.589340 1.339051 4.988947 4.895543 24 C 3.984184 7.608508 11.105648 5.143447 6.575773 25 C 7.091332 5.150877 6.302543 4.039184 2.087819 26 C 4.712210 8.711641 12.413308 6.524677 7.753816 27 C 4.967131 8.001341 11.024516 4.821919 6.575468 28 C 6.085795 9.976378 13.509496 7.435447 8.754250 29 C 6.286277 9.360115 12.239931 5.990058 7.725950 30 C 6.763711 10.269433 13.432733 7.207874 8.743503 31 C 8.195600 11.661038 14.692503 8.434372 9.979215 32 H 2.780060 2.385511 6.064975 3.302415 4.078474 33 H 3.339788 3.898904 7.421391 2.560743 2.075089 34 H 3.322137 2.307352 6.397368 3.349850 2.059538 35 H 4.385140 4.997587 6.963317 2.516112 5.191646 36 H 4.794219 3.979476 5.480741 3.095350 5.152744 37 H 3.836520 4.676237 7.098084 3.839073 5.928339 38 H 5.209754 4.580992 6.364576 0.972290 2.492700 39 H 6.446271 4.490477 4.494809 2.323298 3.870461 40 H 6.937744 2.571416 2.606653 5.834597 5.070313 41 H 8.340402 5.191427 2.595570 4.751841 5.414047 42 H 5.801142 3.097578 5.820399 4.844241 2.129022 43 H 2.454608 6.801174 11.090882 6.153124 6.660143 44 H 8.040640 6.154520 6.757737 4.641760 3.128502 45 H 4.447792 8.705709 12.659863 7.039017 8.048861 46 H 4.889544 7.363802 10.092861 3.864614 5.861340 47 H 6.789965 10.845331 14.507980 8.483647 9.690478 48 H 7.106665 9.822324 12.349204 6.127790 7.988282 6 7 8 9 10 6 N 0.000000 7 N 5.121785 0.000000 8 N 6.964943 2.256121 0.000000 9 N 7.608766 10.655406 12.721904 0.000000 10 C 3.195915 2.982547 4.421958 10.311318 0.000000 11 C 2.488348 4.473781 5.861446 10.036097 1.558917 12 C 3.528804 2.427909 3.602809 10.310026 1.548844 13 C 4.646936 3.363325 4.198163 11.761047 1.535929 14 C 3.029336 5.405036 6.924157 10.111840 2.552271 15 C 1.295592 4.928673 6.478723 8.865632 2.544698 16 C 5.504934 4.192106 4.362495 12.865819 2.575323 17 C 5.470281 3.664819 4.528348 12.151141 2.546785 18 C 1.378549 6.013110 7.780630 6.865786 4.402707 19 C 6.837837 5.089862 4.836101 14.165608 3.864745 20 C 6.809657 4.652813 4.986154 13.508516 3.841015 21 C 6.030292 2.199810 1.321420 12.254405 3.531820 22 C 2.312847 6.490450 7.962316 7.771446 4.785399 23 C 7.377144 5.258676 5.110342 14.434648 4.329455 24 C 2.455484 6.715951 8.640961 5.390402 5.502300 25 C 6.431155 1.322214 1.354708 11.759560 4.084250 26 C 3.734869 7.945907 9.785750 4.831993 6.806058 27 C 2.833245 6.435643 8.537260 4.834920 5.525442 28 C 4.871059 8.785925 10.706606 3.509047 7.895115 29 C 4.216244 7.442366 9.574644 3.511966 6.817182 30 C 5.065680 8.563116 10.611978 2.595417 7.902005 31 C 6.467327 9.690433 11.755159 1.159536 9.222239 32 H 3.326911 4.964705 5.975088 10.935299 2.142043 33 H 2.936134 2.715477 4.201363 9.316477 2.161849 34 H 3.957951 3.303872 3.918315 10.946861 2.197093 35 H 2.795695 5.325159 7.103159 9.321176 2.823312 36 H 4.062481 5.509100 6.830699 11.069871 2.769259 37 H 3.273261 6.411134 7.882494 10.185917 3.500098 38 H 3.756136 2.001380 4.092847 9.610850 1.934247 39 H 5.236981 3.572341 4.858636 11.445084 2.706873 40 H 7.574274 5.905846 5.351405 15.008525 4.727035 41 H 7.550146 5.245232 5.600195 13.917819 4.710084 42 H 6.351536 3.227486 2.150391 12.850256 3.920034 43 H 3.354874 7.336296 8.706478 7.738168 5.801580 44 H 7.157083 2.100975 2.148626 11.960564 4.924212 45 H 4.091566 8.405200 10.096584 5.634337 7.117406 46 H 2.458072 5.626187 7.795005 5.655193 4.718207 47 H 5.835738 9.765828 11.626166 3.488179 8.885225 48 H 4.848436 7.527357 9.715682 3.493030 7.128383 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529470 0.000000 14 C 1.532026 3.908091 3.082937 0.000000 15 C 1.506901 2.890348 3.866467 2.493472 0.000000 16 C 3.174092 3.085126 1.393272 3.863945 4.489798 17 C 3.555957 3.645981 1.394717 3.616384 4.904882 18 C 3.670942 4.385928 5.882255 4.290353 2.217115 19 C 4.451207 4.387507 2.448527 4.884606 5.827832 20 C 4.733973 4.805461 2.437880 4.682195 6.159807 21 C 4.826382 2.529662 3.451431 6.031447 5.402814 22 C 3.915480 4.530433 6.172733 4.771729 2.436427 23 C 5.072797 5.079146 2.793635 5.204047 6.524029 24 C 4.935869 5.490835 7.009845 5.344610 3.583562 25 C 5.611926 3.472435 4.080329 6.529029 6.168004 26 C 6.158716 6.669417 8.315882 6.586327 4.723245 27 C 5.211500 5.672406 6.991366 5.420262 4.117482 28 C 7.349478 7.778468 9.410127 7.667390 5.971331 29 C 6.572353 6.939313 8.257677 6.687230 5.502447 30 C 7.529362 7.897820 9.386755 7.713477 6.299076 31 C 8.909715 9.219953 10.687351 9.026576 7.716496 32 H 1.094018 2.828865 2.627414 2.153140 2.111453 33 H 2.842762 1.091827 3.461257 4.173568 2.617412 34 H 2.742321 1.089221 2.867185 4.223691 3.050070 35 H 2.163913 4.176488 3.550950 1.090368 2.747187 36 H 2.171226 4.247190 2.714193 1.092635 3.446216 37 H 2.164487 4.705739 4.023708 1.092572 2.726992 38 H 3.221839 2.417875 2.722723 3.769855 3.749319 39 H 3.734433 3.886460 2.127909 3.601457 4.925729 40 H 5.168283 5.065819 3.424042 5.673242 6.472390 41 H 5.612470 5.716071 3.422344 5.377184 7.015080 42 H 4.980532 2.865939 3.743291 6.268891 5.552628 43 H 4.951116 5.401042 7.171644 5.816144 3.496374 44 H 6.468722 4.455439 4.879422 7.253231 7.020772 45 H 6.341738 6.891251 8.599825 6.866353 4.849565 46 H 4.559778 5.025077 6.126366 4.693611 3.710014 47 H 8.288350 8.705777 10.403379 8.627843 6.867909 48 H 7.036812 7.339137 8.491969 7.036360 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621682 6.789941 0.000000 19 C 1.383619 2.782381 7.983388 0.000000 20 C 2.754798 1.390326 8.128117 2.423525 0.000000 21 C 3.487644 4.161121 6.813670 4.212251 4.793790 22 C 6.644312 7.271891 1.367388 7.998521 8.540140 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888412 7.760672 1.475648 9.242644 9.133599 25 C 4.662732 4.193664 7.295955 5.277359 4.855293 26 C 9.112945 9.125322 2.510953 10.478895 10.492742 27 C 8.055386 7.514492 2.481610 9.363017 8.893287 28 C 10.298843 10.110870 3.780989 11.657792 11.491542 29 C 9.372014 8.678035 3.761300 10.661641 10.045523 30 C 10.417448 9.913657 4.270407 11.743403 11.291767 31 C 11.763994 11.131992 5.706261 13.075022 12.499800 32 H 2.754740 3.832051 4.311446 3.978484 4.800757 33 H 4.136268 4.474364 3.591140 5.461130 5.727017 34 H 2.925699 4.169658 4.659760 4.208707 5.169077 35 H 4.587817 3.832092 4.098142 5.611673 4.994779 36 H 3.412836 2.987124 5.353039 4.197494 3.843640 37 H 4.583992 4.616380 4.323898 5.549644 5.573301 38 H 4.000693 2.892920 4.896586 5.052338 4.206137 39 H 3.348493 1.083079 6.577573 3.865397 2.147660 40 H 2.151835 3.864705 8.638622 1.082374 3.408568 41 H 3.837791 2.163607 8.896304 3.398124 1.083080 42 H 3.383808 4.640795 7.060556 4.035269 5.154162 43 H 7.560148 8.308713 2.211072 8.903835 9.563801 44 H 5.548154 4.734381 8.026691 6.045169 5.287512 45 H 9.254169 9.528917 2.741252 10.620366 10.868862 46 H 7.274272 6.540489 2.666889 8.539884 7.911070 47 H 11.240556 11.147384 4.656992 12.607106 12.525792 48 H 9.695849 8.747315 4.628862 10.931708 10.082720 21 22 23 24 25 21 C 0.000000 22 C 6.862503 0.000000 23 C 4.793717 8.833709 0.000000 24 C 7.811132 2.540007 9.774890 0.000000 25 C 2.087926 7.700479 5.339137 7.992424 0.000000 26 C 8.931657 3.037013 11.082739 1.399785 9.188693 27 C 7.878747 3.763276 9.707773 1.399728 7.698311 28 C 9.957172 4.417219 12.178440 2.421144 10.001305 29 C 9.021334 4.947067 10.936416 2.420534 8.646569 30 C 9.999402 5.212813 12.114618 2.794988 9.757068 31 C 11.228713 6.624934 13.385356 4.230868 10.833692 32 H 4.830910 4.224760 4.834278 5.692925 5.969448 33 H 3.244511 3.825851 6.113914 4.578334 3.881778 34 H 2.647961 4.482021 5.158039 5.913662 4.134853 35 H 6.334690 4.872578 5.753836 4.900606 6.506161 36 H 6.022779 5.793859 4.352256 6.403400 6.492634 37 H 6.910361 4.664209 5.962952 5.391218 7.550669 38 H 3.711067 5.643523 5.102305 5.563286 3.195958 39 H 4.619208 7.250473 3.371472 7.377842 4.220343 40 H 4.692913 8.503458 2.160549 9.962295 5.997878 41 H 5.606980 9.411280 2.142773 9.805363 5.342059 42 H 1.080417 6.904664 4.870596 8.178485 3.147411 43 H 7.598929 1.079762 9.802715 2.944434 8.502129 44 H 3.131664 8.541823 5.902468 8.587333 1.080221 45 H 9.148737 2.750423 11.338869 2.161119 9.630539 46 H 7.193354 4.020108 8.789898 2.144556 6.896529 47 H 10.856420 5.083088 13.175897 3.404638 10.961681 48 H 9.290603 5.885378 11.076338 3.404058 8.677618 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138676 8.075138 7.516943 8.387216 33 H 5.718856 4.781619 6.787685 6.016349 6.916891 34 H 6.978567 6.316660 8.182695 7.624148 8.468762 35 H 6.199250 4.730708 7.145910 5.910433 7.024144 36 H 7.666260 6.397466 8.729722 7.633958 8.718068 37 H 6.498522 5.637275 7.608793 6.883699 7.779359 38 H 6.920256 5.144977 7.755553 6.216005 7.451751 39 H 8.770514 6.954147 9.648401 8.025139 9.319304 40 H 11.140751 10.190188 12.368396 11.516010 12.542539 41 H 11.187053 9.438271 12.113405 10.512158 11.808681 42 H 9.231401 8.412707 10.340111 9.613920 10.515488 43 H 2.935192 4.300475 4.264964 5.302317 5.289527 44 H 9.786335 8.143327 10.491132 8.971741 10.120242 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229693 3.324490 0.000000 34 H 9.832221 2.600317 1.779572 0.000000 35 H 8.272801 3.058827 4.255708 4.717502 0.000000 36 H 10.003960 2.497816 4.736510 4.539455 1.776682 37 H 9.097654 2.479706 4.891959 4.857301 1.774825 38 H 8.616251 4.034446 2.553440 3.474544 3.463086 39 H 10.468835 4.281068 4.507419 4.623643 3.497827 40 H 13.900806 4.514714 6.141011 4.682636 6.493134 41 H 12.953323 5.773578 6.576044 6.170926 5.545551 42 H 11.793673 4.750619 3.640972 2.545059 6.731803 43 H 6.630670 5.161703 4.657656 5.256103 5.930995 44 H 11.100938 6.907145 4.770754 5.186338 7.115276 45 H 4.585071 6.837368 5.980147 7.034218 6.637960 46 H 4.601957 5.569612 4.236476 5.782423 3.917445 47 H 2.672987 8.953391 7.704722 9.042206 8.149812 48 H 2.675109 8.045878 6.466941 8.128947 6.150960 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967246 4.805638 0.000000 39 H 3.106213 4.656182 2.418286 0.000000 40 H 5.015886 6.213987 6.027255 4.947688 0.000000 41 H 4.496405 6.265187 4.757440 2.498574 4.295687 42 H 6.249201 7.040898 4.525799 5.268871 4.283323 43 H 6.834158 5.632774 6.630881 8.308570 9.340947 44 H 7.179363 8.307595 3.721483 4.599632 6.795818 45 H 7.954333 6.668978 7.476451 9.284415 11.194585 46 H 5.593594 5.068802 4.187063 5.924859 9.419183 47 H 9.702694 8.500482 8.802314 10.710305 13.280687 48 H 7.897321 7.324996 6.270121 7.989271 11.843302 41 42 43 44 45 41 H 0.000000 42 H 6.057149 0.000000 43 H 10.454126 7.573265 0.000000 44 H 5.576995 4.162660 9.346200 0.000000 45 H 11.632311 9.326088 2.300797 10.309560 0.000000 46 H 8.412638 7.795494 4.762601 7.312945 4.292191 47 H 13.167645 11.193191 4.724827 11.460930 2.458079 48 H 10.446742 9.977059 6.318503 8.879647 4.954918 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832791 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0788733068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0366897620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000003 0.000001 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 114. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2707 1875. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000258 -0.000001600 -0.000000830 2 9 0.000000044 -0.000000885 -0.000000438 3 9 0.000000227 0.000000785 -0.000000344 4 8 -0.000000213 0.000000557 0.000000246 5 7 -0.000000494 -0.000000468 0.000001177 6 7 -0.000000135 -0.000000469 -0.000000752 7 7 0.000000398 0.000000224 0.000001624 8 7 -0.000000199 -0.000000542 0.000002502 9 7 -0.000000030 0.000000833 0.000000491 10 6 0.000000056 0.000000206 -0.000000300 11 6 0.000000060 -0.000000287 -0.000000907 12 6 0.000000131 -0.000000539 0.000000567 13 6 0.000000115 0.000000207 0.000000153 14 6 0.000000049 0.000000478 -0.000001313 15 6 -0.000000113 -0.000000153 -0.000000676 16 6 -0.000000089 -0.000000339 -0.000000457 17 6 0.000000097 0.000001067 0.000000105 18 6 -0.000000079 -0.000000546 -0.000000428 19 6 0.000000217 -0.000000129 -0.000000297 20 6 -0.000000021 0.000001107 -0.000000180 21 6 0.000000011 -0.000000344 0.000001282 22 6 -0.000000184 -0.000001188 -0.000000574 23 6 -0.000000448 0.000000467 -0.000000225 24 6 0.000000289 -0.000000369 -0.000000157 25 6 -0.000000136 0.000000015 0.000002095 26 6 0.000000008 -0.000000478 -0.000000387 27 6 0.000000065 0.000000295 -0.000000070 28 6 -0.000000058 -0.000000455 -0.000000223 29 6 0.000000091 0.000000819 0.000000090 30 6 -0.000000099 0.000000327 0.000000161 31 6 0.000000061 0.000000720 0.000000330 32 1 0.000000087 -0.000000569 -0.000001013 33 1 0.000000072 -0.000000710 0.000000727 34 1 -0.000000048 -0.000001017 0.000000225 35 1 -0.000000002 0.000000868 -0.000001103 36 1 0.000000019 0.000000706 -0.000001438 37 1 -0.000000015 0.000000271 -0.000001894 38 1 -0.000000051 0.000000710 0.000000710 39 1 0.000000012 0.000001465 -0.000000023 40 1 0.000000022 -0.000000569 -0.000000650 41 1 -0.000000045 0.000001705 -0.000000102 42 1 0.000000187 -0.000001219 0.000000991 43 1 -0.000000003 -0.000001777 -0.000000705 44 1 0.000000009 0.000000682 0.000002453 45 1 0.000000033 -0.000001207 -0.000000664 46 1 -0.000000136 0.000000771 0.000000050 47 1 -0.000000005 -0.000000679 -0.000000302 48 1 -0.000000012 0.000001251 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000099 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 25 26 34 52 DE= 4.91D-11 DEPred=-4.46D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00000 0.00173 0.00267 0.00434 0.00486 Eigenvalues --- 0.00578 0.00977 0.01193 0.01510 0.01604 Eigenvalues --- 0.01722 0.01825 0.01958 0.02039 0.02106 Eigenvalues --- 0.02151 0.02159 0.02177 0.02194 0.02208 Eigenvalues --- 0.02214 0.02217 0.02229 0.02249 0.02272 Eigenvalues --- 0.02279 0.02287 0.02312 0.02334 0.02484 Eigenvalues --- 0.02511 0.02838 0.03036 0.03859 0.04638 Eigenvalues --- 0.04755 0.05072 0.05227 0.05593 0.05646 Eigenvalues --- 0.05687 0.05863 0.06372 0.06924 0.07080 Eigenvalues --- 0.07891 0.08100 0.08355 0.09317 0.12156 Eigenvalues --- 0.14070 0.14858 0.15392 0.15867 0.15928 Eigenvalues --- 0.15976 0.15997 0.16002 0.16004 0.16009 Eigenvalues --- 0.16028 0.16061 0.16095 0.16320 0.17154 Eigenvalues --- 0.17742 0.18746 0.20358 0.21848 0.22100 Eigenvalues --- 0.22735 0.22901 0.23201 0.23729 0.24023 Eigenvalues --- 0.24208 0.24683 0.24727 0.24950 0.25036 Eigenvalues --- 0.25257 0.25701 0.25895 0.26595 0.27086 Eigenvalues --- 0.27979 0.28668 0.29464 0.31087 0.31342 Eigenvalues --- 0.31929 0.32529 0.33230 0.34117 0.34513 Eigenvalues --- 0.34548 0.34662 0.34831 0.34880 0.35080 Eigenvalues --- 0.35460 0.35485 0.35500 0.35541 0.35634 Eigenvalues --- 0.35693 0.35710 0.35893 0.36148 0.36239 Eigenvalues --- 0.37158 0.40020 0.40839 0.41800 0.42334 Eigenvalues --- 0.42874 0.43337 0.44711 0.45863 0.46378 Eigenvalues --- 0.46711 0.46752 0.47343 0.47486 0.47767 Eigenvalues --- 0.47943 0.48764 0.49620 0.50104 0.51947 Eigenvalues --- 0.52897 0.53522 0.54882 0.56167 0.60994 Eigenvalues --- 0.62539 0.65081 1.28025 Eigenvalue 1 is 6.89D-07 Eigenvector: D15 D14 D13 D63 D64 1 -0.39482 -0.38980 -0.37338 0.21016 0.20393 D67 D65 D68 D66 D12 1 0.19995 0.19759 0.19373 0.19136 -0.19027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.53798279D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64728 0.35272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 -0.00000 0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 -0.00000 0.00000 -0.00000 0.00000 1.93026 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 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0.00000 0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 -0.00000 -0.00000 2.14066 A56 2.21321 -0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A58 2.11217 -0.00000 -0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24924 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12877 -0.00000 -0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 -0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 -0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 -0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 A76 2.10111 -0.00000 0.00000 -0.00000 0.00000 2.10111 A77 2.09243 -0.00000 -0.00000 0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 -0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A81 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D2 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 -0.00000 -0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82729 0.00000 -0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74197 0.00000 -0.00000 0.00000 0.00000 -0.74197 D7 1.37386 -0.00000 -0.00000 0.00000 -0.00000 1.37386 D8 3.03543 -0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 -0.00000 -0.00000 -0.00000 -0.00000 0.01182 D10 -1.03352 -0.00000 -0.00000 -0.00000 -0.00000 -1.03352 D11 1.04952 -0.00000 0.00000 -0.00000 -0.00000 1.04952 D12 3.11568 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D13 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 D14 -2.23755 0.00000 0.00000 -0.00000 0.00000 -2.23755 D15 -0.17140 0.00000 0.00000 -0.00000 0.00000 -0.17140 D16 -0.01814 0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.02636 0.00000 -0.00000 -0.00000 -0.00000 -3.02637 D19 0.11948 -0.00000 -0.00000 -0.00000 -0.00000 0.11947 D20 -0.00572 -0.00000 -0.00000 -0.00000 -0.00000 -0.00572 D21 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D22 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D23 -3.12672 -0.00000 -0.00000 0.00000 -0.00000 -3.12672 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 -0.00000 0.00000 -0.00000 -0.00000 0.01559 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00833 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90220 0.00000 -0.00000 0.00000 0.00000 -0.90220 D31 1.26400 0.00000 -0.00000 0.00000 0.00000 1.26400 D32 -2.97265 -0.00000 -0.00000 0.00000 0.00000 -2.97265 D33 -2.97260 -0.00000 -0.00000 0.00000 0.00000 -2.97260 D34 -0.80639 -0.00000 -0.00000 0.00000 -0.00000 -0.80639 D35 1.24014 -0.00000 -0.00000 0.00000 -0.00000 1.24014 D36 1.19358 0.00000 -0.00000 0.00000 0.00000 1.19359 D37 -2.92340 0.00000 -0.00000 0.00000 0.00000 -2.92340 D38 -0.87687 -0.00000 -0.00000 0.00000 0.00000 -0.87687 D39 1.23723 0.00000 -0.00000 -0.00000 -0.00000 1.23723 D40 -0.84653 -0.00000 -0.00000 -0.00000 -0.00000 -0.84653 D41 -2.95256 -0.00000 -0.00000 -0.00000 -0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 -0.00000 -0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 0.00000 -0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96693 -0.00000 -0.00000 -0.00000 -0.00000 -2.96694 D47 1.21022 -0.00000 -0.00000 -0.00000 -0.00000 1.21022 D48 -3.05756 -0.00000 -0.00000 0.00000 -0.00000 -3.05756 D49 0.08104 -0.00000 -0.00000 0.00000 -0.00000 0.08104 D50 1.16396 -0.00000 -0.00000 0.00000 -0.00000 1.16396 D51 -1.98062 -0.00000 -0.00000 0.00000 -0.00000 -1.98063 D52 -0.95431 0.00000 -0.00000 0.00000 -0.00000 -0.95431 D53 2.18429 0.00000 -0.00000 0.00000 -0.00000 2.18428 D54 1.11753 0.00000 0.00000 0.00000 0.00001 1.11753 D55 -0.98368 0.00000 0.00000 0.00000 0.00001 -0.98368 D56 -3.07386 0.00000 0.00000 0.00000 0.00001 -3.07386 D57 -1.06753 0.00000 0.00000 0.00000 0.00001 -1.06752 D58 3.11445 0.00000 0.00000 0.00000 0.00001 3.11445 D59 1.02427 -0.00000 0.00000 0.00000 0.00001 1.02427 D60 -3.12310 0.00000 0.00000 0.00000 0.00001 -3.12309 D61 1.05888 0.00000 0.00000 0.00000 0.00001 1.05889 D62 -1.03130 0.00000 0.00000 0.00000 0.00001 -1.03129 D63 1.92800 -0.00000 -0.00001 0.00000 -0.00001 1.92799 D64 -1.21764 -0.00000 -0.00001 -0.00000 -0.00002 -1.21765 D65 -2.17880 -0.00000 -0.00001 0.00000 -0.00001 -2.17881 D66 0.95875 -0.00000 -0.00001 -0.00000 -0.00002 0.95873 D67 -0.10686 -0.00000 -0.00001 0.00000 -0.00001 -0.10687 D68 3.03069 -0.00000 -0.00001 -0.00000 -0.00002 3.03067 D69 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D70 3.13390 0.00000 -0.00000 0.00000 0.00000 3.13390 D71 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D74 0.01367 -0.00000 0.00000 -0.00000 0.00000 0.01367 D75 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 -0.00000 -0.00000 -0.00000 -0.00000 -3.13073 D77 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D78 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 -0.00000 -0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 0.00000 -0.00000 0.00000 0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12280 -0.00000 -0.00000 0.00000 0.00000 -3.12280 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00356 0.00000 0.00000 0.00000 0.00001 0.00357 D89 -2.93451 0.00000 0.00000 0.00006 0.00007 -2.93445 D90 0.20897 -0.00000 0.00000 0.00006 0.00006 0.20903 D91 0.22284 -0.00000 0.00000 0.00006 0.00007 0.22291 D92 -2.91686 -0.00000 -0.00000 0.00006 0.00006 -2.91680 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 -0.00000 -0.00000 -3.12964 D102 0.02638 -0.00000 -0.00000 0.00000 0.00000 0.02639 D103 0.01007 -0.00000 -0.00000 0.00000 -0.00000 0.01007 D104 -3.11709 0.00000 0.00000 0.00001 0.00001 -3.11709 D105 3.13141 0.00000 0.00000 -0.00000 0.00000 3.13141 D106 -0.00903 0.00000 0.00000 0.00000 0.00000 -0.00903 D107 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D108 3.13440 0.00000 0.00000 -0.00000 -0.00000 3.13440 D109 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 -0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13864 -0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.789767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719698 2.594777 2 9 0 -3.548504 -0.954820 1.778536 3 9 0 -6.994533 -0.945085 -1.382986 4 8 0 -0.814692 0.222571 -1.278032 5 7 0 -2.097945 2.014392 0.698557 6 7 0 1.549810 -1.063090 0.252821 7 7 0 -1.832673 2.723068 -0.422941 8 7 0 -3.638126 3.568451 0.633352 9 7 0 8.612145 1.019712 -1.665169 10 6 0 -1.509663 -0.228791 -0.144027 11 6 0 -0.881545 -1.592052 0.276939 12 6 0 -1.347332 0.810989 0.992383 13 6 0 -2.997373 -0.431843 -0.467391 14 6 0 -0.813232 -2.562916 -0.906218 15 6 0 0.483071 -1.423732 0.893575 16 6 0 -3.942579 -0.781197 0.494764 17 6 0 -3.470307 -0.266438 -1.769009 18 6 0 2.649741 -0.992355 1.080797 19 6 0 -5.287166 -0.959089 0.221192 20 6 0 -4.810819 -0.435702 -2.096702 21 6 0 -3.181652 2.524973 1.303378 22 6 0 2.404309 -1.311077 2.387674 23 6 0 -5.698477 -0.778918 -1.090268 24 6 0 3.943156 -0.575759 0.505418 25 6 0 -2.782844 3.642501 -0.414619 26 6 0 5.141593 -0.714064 1.215360 27 6 0 3.975146 -0.026141 -0.781491 28 6 0 6.343832 -0.303576 0.662291 29 6 0 5.172783 0.385740 -1.344588 30 6 0 6.363282 0.250394 -0.622598 31 6 0 7.607150 0.675844 -1.200127 32 1 0 -1.539513 -2.010866 1.044108 33 1 0 -0.290321 1.069783 1.080927 34 1 0 -1.705018 0.422736 1.945127 35 1 0 -0.146070 -2.170508 -1.674211 36 1 0 -1.805652 -2.709221 -1.339287 37 1 0 -0.434474 -3.531953 -0.572715 38 1 0 -0.993021 1.173765 -1.371720 39 1 0 -2.753565 -0.004813 -2.537706 40 1 0 -5.985369 -1.226406 1.003871 41 1 0 -5.166835 -0.304970 -3.111209 42 1 0 -3.589789 2.111658 2.214364 43 1 0 3.087512 -1.316021 3.223793 44 1 0 -2.853467 4.391690 -1.189607 45 1 0 5.144396 -1.158079 2.204935 46 1 0 3.046672 0.073497 -1.331401 47 1 0 7.268818 -0.415056 1.216549 48 1 0 5.191281 0.813286 -2.340694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441146 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606260 4.266449 6.290061 0.000000 5 N 5.064266 3.476592 6.088341 2.960450 0.000000 6 N 2.560557 5.322812 8.700321 3.096337 4.793296 7 N 5.959212 4.617081 6.404829 2.831951 1.352905 8 N 7.145811 4.666847 5.975208 4.777036 2.188951 9 N 9.352717 12.792156 15.732401 9.468398 11.012839 10 C 3.850647 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367302 2.390661 3.829337 12 C 3.656307 2.929382 6.373151 2.405145 1.448424 13 C 5.007414 2.370957 4.132677 2.418572 2.855253 14 C 3.925556 4.156391 6.407275 2.810193 5.017722 15 C 1.747183 4.154110 7.831117 3.018340 4.303530 16 C 5.225520 1.354072 3.587092 3.732832 3.355521 17 C 6.241876 3.614563 3.609674 2.744536 3.629661 18 C 2.536184 6.237506 9.954119 4.363762 5.632686 19 C 6.530948 2.334156 2.342795 4.862819 4.386410 20 C 7.387511 4.108576 2.353183 4.131897 4.601752 21 C 5.927780 3.531192 5.813427 4.191328 1.341984 22 C 1.717087 5.994493 10.133610 5.113849 5.846550 23 C 7.486021 3.589340 1.339051 4.988947 4.895539 24 C 3.984183 7.608514 11.105653 5.143457 6.575796 25 C 7.091320 5.150877 6.302540 4.039186 2.087819 26 C 4.712210 8.711654 12.413313 6.524694 7.753868 27 C 4.967129 8.001343 11.024523 4.821925 6.575466 28 C 6.085795 9.976393 13.509503 7.435466 8.754307 29 C 6.286275 9.360120 12.239941 5.990068 7.725959 30 C 6.763709 10.269444 13.432743 7.207890 8.743540 31 C 8.195598 11.661050 14.692515 8.434391 9.979257 32 H 2.780062 2.385511 6.064975 3.302415 4.078475 33 H 3.339774 3.898901 7.421389 2.560746 2.075090 34 H 3.322127 2.307348 6.397363 3.349851 2.059537 35 H 4.385141 4.997591 6.963327 2.516116 5.191650 36 H 4.794226 3.979481 5.480746 3.095345 5.152743 37 H 3.836532 4.676235 7.098084 3.839074 5.928339 38 H 5.209747 4.580991 6.364574 0.972290 2.492701 39 H 6.446270 4.490478 4.494808 2.323297 3.870455 40 H 6.937740 2.571416 2.606653 5.834596 5.070310 41 H 8.340400 5.191427 2.595570 4.751840 5.414041 42 H 5.801128 3.097570 5.820386 4.844237 2.129020 43 H 2.454609 6.801172 11.090881 6.153121 6.660138 44 H 8.040628 6.154521 6.757736 4.641764 3.128502 45 H 4.447793 8.705724 12.659864 7.039033 8.048929 46 H 4.889540 7.363796 10.092867 3.864609 5.861304 47 H 6.789966 10.845350 14.507987 8.483669 9.690551 48 H 7.106663 9.822326 12.349216 6.127798 7.988274 6 7 8 9 10 6 N 0.000000 7 N 5.121800 0.000000 8 N 6.964958 2.256122 0.000000 9 N 7.608766 10.655457 12.721965 0.000000 10 C 3.195921 2.982549 4.421958 10.311334 0.000000 11 C 2.488347 4.473783 5.861446 10.036097 1.558918 12 C 3.528817 2.427909 3.602809 10.310059 1.548845 13 C 4.646939 3.363326 4.198160 11.761062 1.535929 14 C 3.029326 5.405039 6.924158 10.111823 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504937 4.192107 4.362492 12.865833 2.575323 17 C 5.470285 3.664818 4.528342 12.151156 2.546784 18 C 1.378549 6.013122 7.780644 6.865785 4.402711 19 C 6.837839 5.089863 4.836096 14.165622 3.864744 20 C 6.809660 4.652812 4.986146 13.508531 3.841014 21 C 6.030306 2.199810 1.321419 12.254457 3.531819 22 C 2.312848 6.490447 7.962314 7.771444 4.785397 23 C 7.377147 5.258676 5.110336 14.434662 4.329455 24 C 2.455485 6.715975 8.640988 5.390401 5.502309 25 C 6.431170 1.322215 1.354708 11.759620 4.084252 26 C 3.734864 7.945961 9.785813 4.831993 6.806073 27 C 2.833253 6.435640 8.537258 4.834920 5.525446 28 C 4.871055 8.785985 10.706675 3.509046 7.895132 29 C 4.216249 7.442375 9.574654 3.511966 6.817190 30 C 5.065680 8.563157 10.612024 2.595417 7.902019 31 C 6.467327 9.690480 11.755213 1.159536 9.222254 32 H 3.326910 4.964707 5.975088 10.935298 2.142043 33 H 2.936151 2.715478 4.201364 9.316515 2.161851 34 H 3.957964 3.303872 3.918313 10.946893 2.197092 35 H 2.795681 5.325166 7.103165 9.321154 2.823316 36 H 4.062471 5.509100 6.830697 11.069852 2.769258 37 H 3.273252 6.411137 7.882494 10.185893 3.500098 38 H 3.756147 2.001383 4.092849 9.610882 1.934247 39 H 5.236986 3.572339 4.858629 11.445101 2.706873 40 H 7.574277 5.905846 5.351401 15.008539 4.727034 41 H 7.550149 5.245229 5.600186 13.917833 4.710083 42 H 6.351547 3.227485 2.150390 12.850303 3.920029 43 H 3.354874 7.336289 8.706472 7.738163 5.801577 44 H 7.157099 2.100975 2.148626 11.960629 4.924214 45 H 4.091556 8.405268 10.096665 5.634338 7.117422 46 H 2.458086 5.626147 7.794965 5.655193 4.718201 47 H 5.835733 9.765904 11.626257 3.488178 8.885245 48 H 4.848444 7.527348 9.715673 3.493030 7.128388 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890349 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863947 4.489797 17 C 3.555958 3.645978 1.394717 3.616388 4.904883 18 C 3.670941 4.385938 5.882257 4.290346 2.217114 19 C 4.451207 4.387505 2.448527 4.884608 5.827832 20 C 4.733974 4.805458 2.437880 4.682200 6.159808 21 C 4.826382 2.529662 3.451426 6.031446 5.402814 22 C 3.915480 4.530432 6.172732 4.771729 2.436427 23 C 5.072797 5.079144 2.793636 5.204051 6.524029 24 C 4.935869 5.490853 7.009852 5.344599 3.583562 25 C 5.611928 3.472436 4.080329 6.529031 6.168005 26 C 6.158709 6.669457 8.315893 6.586296 4.723241 27 C 5.211507 5.672405 6.991371 5.420272 4.117486 28 C 7.349472 7.778510 9.410140 7.667360 5.971328 29 C 6.572359 6.939320 8.257685 6.687235 5.502450 30 C 7.529362 7.897847 9.386767 7.713463 6.299076 31 C 8.909715 9.219984 10.687365 9.026559 7.716495 32 H 1.094018 2.828865 2.627413 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742322 1.089220 2.867182 4.223692 3.050072 35 H 2.163913 4.176491 3.550957 1.090368 2.747183 36 H 2.171227 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726993 38 H 3.221839 2.417876 2.722722 3.769855 3.749320 39 H 3.734436 3.886458 2.127910 3.601463 4.925731 40 H 5.168283 5.065817 3.424042 5.673244 6.472389 41 H 5.612471 5.716068 3.422344 5.377189 7.015081 42 H 4.980528 2.865936 3.743282 6.268887 5.552626 43 H 4.951117 5.401037 7.171641 5.816145 3.496374 44 H 6.468724 4.455439 4.879423 7.253234 7.020773 45 H 6.341725 6.891302 8.599834 6.866307 4.849556 46 H 4.559792 5.025051 6.126366 4.693646 3.710022 47 H 8.288341 8.705830 10.403394 8.627802 6.867904 48 H 7.036822 7.339132 8.491976 7.036379 6.134491 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621684 6.789943 0.000000 19 C 1.383619 2.782381 7.983390 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487640 4.161113 6.813683 4.212245 4.793781 22 C 6.644311 7.271891 1.367388 7.998520 8.540139 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888418 7.760679 1.475648 9.242650 9.133605 25 C 4.662732 4.193660 7.295967 5.277359 4.855289 26 C 9.112955 9.125330 2.510952 10.478904 10.492748 27 C 8.055390 7.514499 2.481610 9.363022 8.893295 28 C 10.298856 10.110881 3.780988 11.657803 11.491551 29 C 9.372021 8.678045 3.761300 10.661649 10.045534 30 C 10.417459 9.913669 4.270406 11.743413 11.291778 31 C 11.764007 11.132006 5.706260 13.075034 12.499813 32 H 2.754740 3.832052 4.311445 3.978483 4.800758 33 H 4.136266 4.474364 3.591152 5.461128 5.727016 34 H 2.925694 4.169654 4.659772 4.208702 5.169072 35 H 4.587823 3.832103 4.098130 5.611680 4.994791 36 H 3.412840 2.987126 5.353032 4.197498 3.843644 37 H 4.583990 4.616382 4.323892 5.549643 5.573302 38 H 4.000692 2.892917 4.896593 5.052338 4.206135 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383799 4.640784 7.060566 4.035258 5.154149 43 H 7.560146 8.308711 2.211071 8.903833 9.563800 44 H 5.548156 4.734380 8.026703 6.045170 5.287510 45 H 9.254180 9.528922 2.741251 10.620373 10.868865 46 H 7.274271 6.540494 2.666888 8.539885 7.911077 47 H 11.240572 11.147396 4.656992 12.607118 12.525801 48 H 9.695854 8.747327 4.628862 10.931716 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862502 0.000000 23 C 4.793709 8.833709 0.000000 24 C 7.811157 2.540007 9.774896 0.000000 25 C 2.087925 7.700477 5.339135 7.992451 0.000000 26 C 8.931714 3.037017 11.082746 1.399785 9.188754 27 C 7.878744 3.763270 9.707780 1.399728 7.698309 28 C 9.957234 4.417222 12.178449 2.421143 10.001373 29 C 9.021343 4.947062 10.936425 2.420534 8.646580 30 C 9.999442 5.212811 12.114629 2.794988 9.757113 31 C 11.228760 6.624932 13.385369 4.230868 10.833746 32 H 4.830909 4.224760 4.834278 5.692924 5.969449 33 H 3.244512 3.825848 6.113913 4.578357 3.881779 34 H 2.647959 4.482022 5.158034 5.913681 4.134851 35 H 6.334693 4.872573 5.753845 4.900590 6.506168 36 H 6.022777 5.793860 4.352260 6.403389 6.492633 37 H 6.910359 4.664213 5.962952 5.391206 7.550671 38 H 3.711067 5.643521 5.102304 5.563302 3.195961 39 H 4.619200 7.250473 3.371472 7.377850 4.220338 40 H 4.692908 8.503457 2.160548 9.962300 5.997878 41 H 5.606970 9.411280 2.142773 9.805369 5.342053 42 H 1.080417 6.904662 4.870584 8.178507 3.147410 43 H 7.598924 1.079762 9.802714 2.944432 8.502121 44 H 3.131663 8.541821 5.902469 8.587360 1.080221 45 H 9.148811 2.750433 11.338872 2.161118 9.630616 46 H 7.193317 4.020099 8.789903 2.144556 6.896487 47 H 10.856501 5.083094 13.175907 3.404637 10.961769 48 H 9.290594 5.885371 11.076349 3.404058 8.677609 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408483 2.409338 1.399357 1.398884 0.000000 31 C 3.720940 3.722833 2.454351 2.455844 1.435881 32 H 6.807951 6.138681 8.075131 7.516948 8.387214 33 H 5.718905 4.781617 6.787736 6.016357 6.916923 34 H 6.978607 6.316660 8.182737 7.624155 8.468788 35 H 6.199212 4.730717 7.145873 5.910435 7.024124 36 H 7.666230 6.397474 8.729692 7.633961 8.718053 37 H 6.498480 5.637292 7.608751 6.883708 7.779340 38 H 6.920287 5.144981 7.755588 6.216016 7.451777 39 H 8.770523 6.954157 9.648413 8.025151 9.319317 40 H 11.140759 10.190192 12.368407 11.516016 12.542548 41 H 11.187057 9.438281 12.113412 10.512170 11.808692 42 H 9.231454 8.412703 10.340169 9.613927 10.515525 43 H 2.935201 4.300464 4.264969 5.302307 5.289523 44 H 9.786397 8.143325 10.491203 8.971752 10.120290 45 H 1.084627 3.401055 2.132738 3.870827 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229729 3.324490 0.000000 34 H 9.832250 2.600317 1.779572 0.000000 35 H 8.272780 3.058828 4.255711 4.717504 0.000000 36 H 10.003942 2.497819 4.736510 4.539455 1.776682 37 H 9.097632 2.479704 4.891961 4.857302 1.774825 38 H 8.616281 4.034446 2.553444 3.474544 3.463089 39 H 10.468850 4.281071 4.507420 4.623639 3.497840 40 H 13.900817 4.514714 6.141009 4.682632 6.493140 41 H 12.953336 5.773579 6.576042 6.170921 5.545563 42 H 11.793716 4.750615 3.640971 2.545055 6.731802 43 H 6.630665 5.161705 4.657649 5.256102 5.930990 44 H 11.100996 6.907148 4.770756 5.186336 7.115285 45 H 4.585071 6.837353 5.980210 7.034270 6.637908 46 H 4.601957 5.569623 4.236441 5.782401 3.917483 47 H 2.672986 8.953381 7.704786 9.042259 8.149764 48 H 2.675108 8.045887 6.466934 8.128944 6.150978 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967241 4.805639 0.000000 39 H 3.106215 4.656188 2.418282 0.000000 40 H 5.015891 6.213985 6.027254 4.947688 0.000000 41 H 4.496408 6.265190 4.757436 2.498574 4.295687 42 H 6.249196 7.040892 4.525797 5.268860 4.283313 43 H 6.834161 5.632781 6.630877 8.308569 9.340945 44 H 7.179363 8.307599 3.721487 4.599629 6.795819 45 H 7.954289 6.668914 7.476486 9.284420 11.194592 46 H 5.593624 5.068851 4.187044 5.924867 9.419183 47 H 9.702653 8.500425 8.802356 10.710317 13.280700 48 H 7.897337 7.325023 6.270123 7.989285 11.843309 41 42 43 44 45 41 H 0.000000 42 H 6.057135 0.000000 43 H 10.454124 7.573261 0.000000 44 H 5.576992 4.162660 9.346192 0.000000 45 H 11.632311 9.326160 2.300824 10.309639 0.000000 46 H 8.412648 7.795458 4.762586 7.312902 4.292190 47 H 13.167652 11.193268 4.724837 11.461022 2.458080 48 H 10.446757 9.977049 6.318489 8.879636 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629480 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0784060541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0362224975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3030 1919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2816 2621. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000023 -0.000001440 -0.000001068 2 9 0.000000004 -0.000001033 -0.000000439 3 9 -0.000000030 0.000000720 -0.000000361 4 8 0.000000030 0.000000799 0.000000156 5 7 0.000000157 -0.000000510 0.000001127 6 7 0.000000164 -0.000000028 -0.000000459 7 7 -0.000000046 0.000000263 0.000001519 8 7 0.000000112 -0.000000319 0.000001814 9 7 -0.000000095 0.000000914 0.000000560 10 6 -0.000000006 0.000000008 0.000000026 11 6 -0.000000049 -0.000000020 -0.000000812 12 6 -0.000000033 -0.000000481 0.000000472 13 6 -0.000000035 0.000000251 -0.000000353 14 6 -0.000000032 0.000000392 -0.000001374 15 6 -0.000000076 -0.000000629 -0.000000546 16 6 -0.000000036 -0.000000329 -0.000000179 17 6 -0.000000027 0.000000947 -0.000000047 18 6 0.000000037 -0.000000598 -0.000000481 19 6 0.000000055 -0.000000124 -0.000000376 20 6 -0.000000075 0.000001098 -0.000000073 21 6 0.000000068 -0.000000776 0.000001567 22 6 0.000000155 -0.000001338 -0.000000759 23 6 0.000000047 0.000000643 -0.000000461 24 6 -0.000000039 -0.000000296 -0.000000350 25 6 -0.000000080 0.000000242 0.000002189 26 6 0.000000010 -0.000000672 -0.000000428 27 6 -0.000000060 0.000000449 0.000000007 28 6 -0.000000099 -0.000000394 -0.000000021 29 6 -0.000000127 0.000000632 0.000000227 30 6 -0.000000001 0.000000365 0.000000069 31 6 0.000000210 0.000000691 0.000000200 32 1 0.000000027 -0.000000587 -0.000000997 33 1 0.000000009 -0.000000576 0.000000620 34 1 0.000000007 -0.000001105 0.000000338 35 1 -0.000000010 0.000000936 -0.000001132 36 1 -0.000000026 0.000000725 -0.000001413 37 1 -0.000000015 0.000000306 -0.000001864 38 1 -0.000000029 0.000000720 0.000000733 39 1 -0.000000033 0.000001357 0.000000137 40 1 -0.000000013 -0.000000573 -0.000000526 41 1 -0.000000035 0.000001681 -0.000000027 42 1 -0.000000063 -0.000001249 0.000001397 43 1 0.000000057 -0.000001772 -0.000000736 44 1 -0.000000017 0.000000588 0.000002518 45 1 0.000000004 -0.000001196 -0.000000580 46 1 0.000000023 0.000000669 0.000000043 47 1 0.000000053 -0.000000631 -0.000000227 48 1 -0.000000019 0.000001278 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002518 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000054 Search for a local minimum. Step number 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 25 26 34 53 DE= 3.18D-12 DEPred=-4.79D-12 R=-6.65D-01 Trust test=-6.65D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00000 0.00213 0.00272 0.00357 0.00478 Eigenvalues --- 0.00596 0.00991 0.01191 0.01507 0.01556 Eigenvalues --- 0.01720 0.01826 0.01947 0.02036 0.02105 Eigenvalues --- 0.02151 0.02152 0.02177 0.02192 0.02206 Eigenvalues --- 0.02210 0.02214 0.02228 0.02249 0.02275 Eigenvalues --- 0.02282 0.02286 0.02320 0.02338 0.02488 Eigenvalues --- 0.02515 0.02778 0.03010 0.03884 0.04623 Eigenvalues --- 0.04772 0.05055 0.05224 0.05579 0.05648 Eigenvalues --- 0.05689 0.05792 0.06359 0.06746 0.07148 Eigenvalues --- 0.07755 0.08090 0.08436 0.09317 0.12180 Eigenvalues --- 0.13998 0.14745 0.15384 0.15871 0.15926 Eigenvalues --- 0.15964 0.15997 0.16002 0.16004 0.16010 Eigenvalues --- 0.16029 0.16078 0.16091 0.16318 0.17065 Eigenvalues --- 0.17608 0.18477 0.20033 0.21813 0.22119 Eigenvalues --- 0.22721 0.22891 0.23185 0.23705 0.24051 Eigenvalues --- 0.24224 0.24683 0.24731 0.24946 0.25012 Eigenvalues --- 0.25208 0.25722 0.25894 0.26565 0.26951 Eigenvalues --- 0.28020 0.28771 0.29467 0.30829 0.31324 Eigenvalues --- 0.31835 0.32484 0.32841 0.34119 0.34514 Eigenvalues --- 0.34541 0.34669 0.34719 0.34894 0.34994 Eigenvalues --- 0.35474 0.35483 0.35501 0.35539 0.35624 Eigenvalues --- 0.35676 0.35708 0.35907 0.36149 0.36247 Eigenvalues --- 0.36930 0.40009 0.40738 0.41686 0.42411 Eigenvalues --- 0.42698 0.43258 0.44659 0.45897 0.46317 Eigenvalues --- 0.46585 0.46724 0.47150 0.47439 0.47648 Eigenvalues --- 0.47941 0.48621 0.49565 0.50139 0.51569 Eigenvalues --- 0.52919 0.53553 0.54868 0.56172 0.61146 Eigenvalues --- 0.62712 0.64164 1.27914 Eigenvalue 1 is 1.63D-06 Eigenvector: D65 D63 D67 D66 D64 1 -0.33079 -0.32712 -0.31540 -0.28789 -0.28422 D68 D92 D91 D90 D89 1 -0.27250 0.27164 0.27029 0.26197 0.26062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.87288272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.37871 0.38052 0.24078 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 0.00000 1.92276 A15 1.94292 0.00000 -0.00000 0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 0.00000 -0.00000 0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 -0.00000 0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 0.00000 1.89346 A36 1.98577 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.844827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719707 2.594772 2 9 0 -3.548505 -0.954829 1.778532 3 9 0 -6.994532 -0.945079 -1.382993 4 8 0 -0.814691 0.222577 -1.278028 5 7 0 -2.097946 2.014390 0.698567 6 7 0 1.549810 -1.063090 0.252819 7 7 0 -1.832674 2.723069 -0.422930 8 7 0 -3.638126 3.568449 0.633367 9 7 0 8.612144 1.019710 -1.665173 10 6 0 -1.509663 -0.228789 -0.144025 11 6 0 -0.881545 -1.592052 0.276935 12 6 0 -1.347332 0.810986 0.992388 13 6 0 -2.997373 -0.431840 -0.467392 14 6 0 -0.813233 -2.562912 -0.906225 15 6 0 0.483071 -1.423735 0.893571 16 6 0 -3.942579 -0.781200 0.494761 17 6 0 -3.470305 -0.266430 -1.769010 18 6 0 2.649741 -0.992358 1.080795 19 6 0 -5.287166 -0.959089 0.221187 20 6 0 -4.810818 -0.435692 -2.096705 21 6 0 -3.181651 2.524970 1.303390 22 6 0 2.404309 -1.311085 2.387671 23 6 0 -5.698476 -0.778912 -1.090272 24 6 0 3.943157 -0.575761 0.505417 25 6 0 -2.782845 3.642502 -0.414605 26 6 0 5.141588 -0.714025 1.215375 27 6 0 3.975151 -0.026181 -0.781509 28 6 0 6.343827 -0.303538 0.662306 29 6 0 5.172788 0.385697 -1.344607 30 6 0 6.363282 0.250392 -0.622601 31 6 0 7.607150 0.675841 -1.200131 32 1 0 -1.539513 -2.010869 1.044103 33 1 0 -0.290322 1.069779 1.080934 34 1 0 -1.705019 0.422730 1.945131 35 1 0 -0.146071 -2.170501 -1.674217 36 1 0 -1.805653 -2.709215 -1.339294 37 1 0 -0.434476 -3.531951 -0.572726 38 1 0 -0.993020 1.173772 -1.371713 39 1 0 -2.753563 -0.004801 -2.537705 40 1 0 -5.985370 -1.226410 1.003864 41 1 0 -5.166832 -0.304955 -3.111211 42 1 0 -3.589789 2.111652 2.214375 43 1 0 3.087512 -1.316035 3.223790 44 1 0 -2.853468 4.391693 -1.189591 45 1 0 5.144388 -1.158007 2.204965 46 1 0 3.046682 0.073426 -1.331431 47 1 0 7.268808 -0.414986 1.216576 48 1 0 5.191290 0.813212 -2.340727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606259 4.266449 6.290061 0.000000 5 N 5.064266 3.476594 6.088341 2.960449 0.000000 6 N 2.560557 5.322813 8.700321 3.096337 4.793297 7 N 5.959212 4.617082 6.404827 2.831950 1.352905 8 N 7.145811 4.666849 5.975207 4.777036 2.188951 9 N 9.352719 12.792158 15.732399 9.468397 11.012842 10 C 3.850647 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656307 2.929383 6.373152 2.405145 1.448424 13 C 5.007415 2.370958 4.132677 2.418572 2.855253 14 C 3.925556 4.156389 6.407273 2.810194 5.017722 15 C 1.747183 4.154110 7.831118 3.018340 4.303530 16 C 5.225522 1.354072 3.587092 3.732832 3.355522 17 C 6.241877 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237507 9.954119 4.363761 5.632686 19 C 6.530949 2.334156 2.342795 4.862819 4.386410 20 C 7.387512 4.108576 2.353183 4.131897 4.601752 21 C 5.927781 3.531195 5.813428 4.191328 1.341984 22 C 1.717087 5.994494 10.133611 5.113848 5.846551 23 C 7.486022 3.589340 1.339051 4.988947 4.895539 24 C 3.984184 7.608516 11.105653 5.143456 6.575797 25 C 7.091320 5.150878 6.302538 4.039185 2.087819 26 C 4.712210 8.711651 12.413312 6.524688 7.753850 27 C 4.967131 8.001350 11.024523 4.821930 6.575490 28 C 6.085795 9.976390 13.509502 7.435460 8.754292 29 C 6.286277 9.360127 12.239940 5.990071 7.725980 30 C 6.763710 10.269446 13.432742 7.207889 8.743543 31 C 8.195599 11.661053 14.692513 8.434389 9.979260 32 H 2.780062 2.385510 6.064977 3.302415 4.078474 33 H 3.339773 3.898902 7.421390 2.560745 2.075090 34 H 3.322128 2.307350 6.397363 3.349851 2.059537 35 H 4.385141 4.997589 6.963325 2.516117 5.191650 36 H 4.794226 3.979478 5.480744 3.095346 5.152742 37 H 3.836532 4.676232 7.098083 3.839075 5.928339 38 H 5.209747 4.580992 6.364574 0.972290 2.492700 39 H 6.446270 4.490478 4.494808 2.323297 3.870455 40 H 6.937742 2.571416 2.606653 5.834597 5.070312 41 H 8.340401 5.191427 2.595570 4.751840 5.414041 42 H 5.801129 3.097575 5.820390 4.844239 2.129021 43 H 2.454608 6.801173 11.090882 6.153120 6.660139 44 H 8.040628 6.154521 6.757732 4.641762 3.128502 45 H 4.447792 8.705717 12.659864 7.039026 8.048896 46 H 4.889543 7.363808 10.092868 3.864622 5.861350 47 H 6.789965 10.845344 14.507985 8.483661 9.690525 48 H 7.106665 9.822336 12.349215 6.127805 7.988309 6 7 8 9 10 6 N 0.000000 7 N 5.121800 0.000000 8 N 6.964959 2.256122 0.000000 9 N 7.608766 10.655460 12.721968 0.000000 10 C 3.195922 2.982548 4.421958 10.311334 0.000000 11 C 2.488347 4.473782 5.861446 10.036096 1.558918 12 C 3.528818 2.427909 3.602809 10.310062 1.548845 13 C 4.646940 3.363325 4.198160 11.761061 1.535929 14 C 3.029327 5.405038 6.924157 10.111821 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504938 4.192107 4.362493 12.865834 2.575323 17 C 5.470285 3.664815 4.528341 12.151153 2.546784 18 C 1.378549 6.013122 7.780644 6.865786 4.402711 19 C 6.837840 5.089862 4.836097 14.165621 3.864744 20 C 6.809660 4.652809 4.986145 13.508528 3.841014 21 C 6.030307 2.199810 1.321419 12.254460 3.531819 22 C 2.312848 6.490447 7.962315 7.771446 4.785397 23 C 7.377147 5.258674 5.110335 14.434660 4.329455 24 C 2.455485 6.715976 8.640989 5.390402 5.502309 25 C 6.431170 1.322215 1.354708 11.759624 4.084251 26 C 3.734867 7.945943 9.785791 4.831993 6.806068 27 C 2.833248 6.435666 8.537285 4.834920 5.525452 28 C 4.871057 8.785969 10.706657 3.509047 7.895128 29 C 4.216246 7.442399 9.574680 3.511966 6.817195 30 C 5.065680 8.563159 10.612027 2.595417 7.902019 31 C 6.467326 9.690483 11.755216 1.159536 9.222255 32 H 3.326910 4.964706 5.975088 10.935297 2.142043 33 H 2.936152 2.715479 4.201364 9.316518 2.161850 34 H 3.957965 3.303872 3.918313 10.946896 2.197092 35 H 2.795682 5.325165 7.103164 9.321152 2.823316 36 H 4.062472 5.509098 6.830696 11.069850 2.769258 37 H 3.273253 6.411137 7.882494 10.185892 3.500098 38 H 3.756147 2.001382 4.092848 9.610882 1.934247 39 H 5.236985 3.572336 4.858628 11.445097 2.706873 40 H 7.574277 5.905846 5.351402 15.008539 4.727035 41 H 7.550149 5.245226 5.600185 13.917829 4.710083 42 H 6.351548 3.227485 2.150390 12.850307 3.920031 43 H 3.354874 7.336291 8.706473 7.738167 5.801577 44 H 7.157099 2.100975 2.148626 11.960632 4.924213 45 H 4.091562 8.405235 10.096626 5.634337 7.117415 46 H 2.458077 5.626197 7.795016 5.655193 4.718214 47 H 5.835736 9.765877 11.626225 3.488178 8.885238 48 H 4.848440 7.527388 9.715717 3.493030 7.128396 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863945 4.489798 17 C 3.555959 3.645978 1.394717 3.616388 4.904883 18 C 3.670941 4.385939 5.882258 4.290347 2.217115 19 C 4.451207 4.387506 2.448527 4.884606 5.827832 20 C 4.733974 4.805458 2.437880 4.682199 6.159808 21 C 4.826382 2.529662 3.451428 6.031446 5.402815 22 C 3.915480 4.530432 6.172732 4.771729 2.436427 23 C 5.072798 5.079144 2.793636 5.204049 6.524029 24 C 4.935869 5.490854 7.009852 5.344600 3.583562 25 C 5.611927 3.472436 4.080328 6.529030 6.168005 26 C 6.158713 6.669444 8.315890 6.586309 4.723244 27 C 5.211503 5.672424 6.991375 5.420257 4.117484 28 C 7.349475 7.778499 9.410137 7.667370 5.971330 29 C 6.572355 6.939337 8.257688 6.687221 5.502448 30 C 7.529362 7.897850 9.386767 7.713462 6.299076 31 C 8.909714 9.219987 10.687364 9.026558 7.716496 32 H 1.094018 2.828864 2.627414 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173570 2.617413 34 H 2.742322 1.089220 2.867182 4.223691 3.050073 35 H 2.163913 4.176491 3.550956 1.090368 2.747183 36 H 2.171227 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769855 3.749320 39 H 3.734436 3.886457 2.127910 3.601463 4.925731 40 H 5.168283 5.065818 3.424042 5.673242 6.472390 41 H 5.612472 5.716068 3.422344 5.377189 7.015081 42 H 4.980530 2.865937 3.743285 6.268888 5.552627 43 H 4.951117 5.401039 7.171642 5.816145 3.496374 44 H 6.468723 4.455439 4.879421 7.253233 7.020773 45 H 6.341732 6.891278 8.599830 6.866332 4.849561 46 H 4.559784 5.025086 6.126374 4.693615 3.710017 47 H 8.288346 8.705811 10.403389 8.627819 6.867906 48 H 7.036816 7.339158 8.491981 7.036356 6.134488 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789943 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487642 4.161114 6.813683 4.212247 4.793782 22 C 6.644312 7.271891 1.367388 7.998521 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888419 7.760678 1.475648 9.242650 9.133604 25 C 4.662732 4.193658 7.295967 5.277357 4.855286 26 C 9.112952 9.125328 2.510953 10.478902 10.492747 27 C 8.055395 7.514500 2.481610 9.363025 8.893295 28 C 10.298853 10.110878 3.780989 11.657801 11.491549 29 C 9.372025 8.678045 3.761300 10.661651 10.045532 30 C 10.417459 9.913667 4.270406 11.743413 11.291775 31 C 11.764007 11.132004 5.706261 13.075034 12.499810 32 H 2.754740 3.832053 4.311445 3.978484 4.800760 33 H 4.136267 4.474363 3.591153 5.461128 5.727016 34 H 2.925696 4.169654 4.659773 4.208703 5.169072 35 H 4.587821 3.832102 4.098131 5.611678 4.994789 36 H 3.412837 2.987126 5.353033 4.197496 3.843643 37 H 4.583988 4.616382 4.323894 5.549641 5.573302 38 H 4.000692 2.892917 4.896593 5.052337 4.206134 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383803 4.640787 7.060567 4.035263 5.154152 43 H 7.560148 8.308712 2.211072 8.903834 9.563800 44 H 5.548155 4.734377 8.026703 6.045167 5.287506 45 H 9.254175 9.528921 2.741252 10.620370 10.868865 46 H 7.274279 6.540497 2.666888 8.539890 7.911077 47 H 11.240567 11.147392 4.656992 12.607115 12.525798 48 H 9.695860 8.747327 4.628862 10.931719 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862502 0.000000 23 C 4.793711 8.833710 0.000000 24 C 7.811157 2.540007 9.774895 0.000000 25 C 2.087925 7.700477 5.339133 7.992452 0.000000 26 C 8.931694 3.037015 11.082745 1.399785 9.188733 27 C 7.878769 3.763274 9.707781 1.399728 7.698336 28 C 9.957217 4.417221 12.178447 2.421143 10.001355 29 C 9.021366 4.947065 10.936425 2.420534 8.646606 30 C 9.999445 5.212813 12.114627 2.794988 9.757116 31 C 11.228763 6.624934 13.385367 4.230868 10.833749 32 H 4.830909 4.224760 4.834279 5.692924 5.969448 33 H 3.244511 3.825848 6.113913 4.578358 3.881779 34 H 2.647959 4.482023 5.158034 5.913683 4.134851 35 H 6.334693 4.872573 5.753844 4.900590 6.506167 36 H 6.022776 5.793860 4.352258 6.403390 6.492631 37 H 6.910359 4.664214 5.962950 5.391208 7.550670 38 H 3.711067 5.643521 5.102303 5.563301 3.195960 39 H 4.619200 7.250472 3.371472 7.377848 4.220336 40 H 4.692910 8.503459 2.160548 9.962301 5.997877 41 H 5.606971 9.411280 2.142773 9.805368 5.342051 42 H 1.080417 6.904663 4.870587 8.178508 3.147410 43 H 7.598925 1.079762 9.802715 2.944434 8.502123 44 H 3.131663 8.541821 5.902465 8.587360 1.080221 45 H 9.148775 2.750427 11.338872 2.161118 9.630579 46 H 7.193364 4.020104 8.789905 2.144556 6.896540 47 H 10.856472 5.083091 13.175905 3.404637 10.961738 48 H 9.290632 5.885376 11.076349 3.404058 8.677653 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807955 6.138678 8.075134 7.516944 8.387214 33 H 5.718888 4.781640 6.787722 6.016377 6.916926 34 H 6.978595 6.316678 8.182727 7.624171 8.468791 35 H 6.199226 4.730699 7.145884 5.910420 7.024122 36 H 7.666243 6.397460 8.729702 7.633948 8.718051 37 H 6.498500 5.637271 7.608767 6.883689 7.779339 38 H 6.920277 5.144994 7.755578 6.216027 7.451777 39 H 8.770520 6.954155 9.648410 8.025149 9.319314 40 H 11.140758 10.190196 12.368405 11.516020 12.542549 41 H 11.187056 9.438278 12.113410 10.512167 11.808689 42 H 9.231435 8.412727 10.340153 9.613950 10.515528 43 H 2.935196 4.300471 4.264967 5.302313 5.289526 44 H 9.786376 8.143353 10.491184 8.971780 10.120293 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229733 3.324489 0.000000 34 H 9.832254 2.600316 1.779572 0.000000 35 H 8.272778 3.058828 4.255712 4.717504 0.000000 36 H 10.003941 2.497819 4.736510 4.539455 1.776682 37 H 9.097631 2.479704 4.891961 4.857301 1.774825 38 H 8.616281 4.034446 2.553444 3.474544 3.463090 39 H 10.468846 4.281072 4.507419 4.623639 3.497840 40 H 13.900818 4.514714 6.141010 4.682633 6.493138 41 H 12.953332 5.773580 6.576042 6.170922 5.545562 42 H 11.793720 4.750616 3.640971 2.545056 6.731803 43 H 6.630669 5.161704 4.657650 5.256103 5.930990 44 H 11.101000 6.907146 4.770756 5.186336 7.115283 45 H 4.585071 6.837361 5.980180 7.034246 6.637933 46 H 4.601957 5.569617 4.236486 5.782433 3.917446 47 H 2.672986 8.953385 7.704763 9.042242 8.149783 48 H 2.675109 8.045881 6.466966 8.128968 6.150951 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805640 0.000000 39 H 3.106215 4.656188 2.418281 0.000000 40 H 5.015888 6.213982 6.027254 4.947688 0.000000 41 H 4.496407 6.265190 4.757436 2.498574 4.295687 42 H 6.249197 7.040893 4.525798 5.268862 4.283318 43 H 6.834161 5.632781 6.630877 8.308569 9.340947 44 H 7.179361 8.307597 3.721485 4.599625 6.795817 45 H 7.954313 6.668951 7.476470 9.284419 11.194590 46 H 5.593595 5.068810 4.187073 5.924867 9.419190 47 H 9.702670 8.500451 8.802341 10.710313 13.280697 48 H 7.897314 7.324992 6.270142 7.989283 11.843314 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454125 7.573262 0.000000 44 H 5.576987 4.162660 9.346194 0.000000 45 H 11.632313 9.326125 2.300808 10.309602 0.000000 46 H 8.412645 7.795501 4.762595 7.312955 4.292191 47 H 13.167650 11.193240 4.724832 11.460990 2.458079 48 H 10.446753 9.977086 6.318498 8.879683 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832800 0.0629480 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782903626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0361068149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3348 2939. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000014 -0.000001449 -0.000000866 2 9 0.000000015 -0.000000983 -0.000000464 3 9 0.000000008 0.000000740 -0.000000374 4 8 -0.000000026 0.000000720 0.000000192 5 7 -0.000000066 -0.000000326 0.000001117 6 7 0.000000171 -0.000000113 -0.000000507 7 7 0.000000000 0.000000174 0.000001605 8 7 -0.000000077 -0.000000365 0.000002145 9 7 -0.000000106 0.000000885 0.000000550 10 6 0.000000008 0.000000076 -0.000000072 11 6 -0.000000034 -0.000000155 -0.000000823 12 6 -0.000000001 -0.000000511 0.000000528 13 6 -0.000000032 0.000000220 -0.000000099 14 6 -0.000000010 0.000000463 -0.000001337 15 6 -0.000000030 -0.000000529 -0.000000696 16 6 0.000000000 -0.000000292 -0.000000300 17 6 0.000000013 0.000000956 -0.000000038 18 6 0.000000048 -0.000000617 -0.000000545 19 6 0.000000061 -0.000000128 -0.000000389 20 6 -0.000000033 0.000001129 -0.000000150 21 6 0.000000092 -0.000000799 0.000001522 22 6 0.000000053 -0.000001270 -0.000000800 23 6 -0.000000083 0.000000560 -0.000000281 24 6 -0.000000009 -0.000000298 -0.000000298 25 6 0.000000097 0.000000158 0.000002015 26 6 -0.000000172 -0.000000715 -0.000000456 27 6 -0.000000047 0.000000397 0.000000139 28 6 -0.000000017 -0.000000560 0.000000112 29 6 -0.000000380 0.000000789 0.000000083 30 6 -0.000000210 0.000000276 0.000000201 31 6 0.000000585 0.000000852 0.000000057 32 1 0.000000011 -0.000000582 -0.000001016 33 1 0.000000007 -0.000000610 0.000000643 34 1 0.000000025 -0.000001090 0.000000305 35 1 -0.000000010 0.000000913 -0.000001136 36 1 -0.000000012 0.000000720 -0.000001405 37 1 -0.000000002 0.000000300 -0.000001870 38 1 -0.000000008 0.000000721 0.000000716 39 1 -0.000000027 0.000001369 0.000000076 40 1 0.000000009 -0.000000563 -0.000000551 41 1 -0.000000040 0.000001682 -0.000000064 42 1 0.000000020 -0.000001214 0.000001239 43 1 0.000000026 -0.000001768 -0.000000707 44 1 -0.000000034 0.000000663 0.000002474 45 1 0.000000061 -0.000001261 -0.000000683 46 1 0.000000015 0.000000786 0.000000084 47 1 0.000000120 -0.000000724 -0.000000277 48 1 0.000000006 0.000001375 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002474 RMS 0.000000709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000093 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 25 26 34 54 DE= -9.55D-12 DEPred=-2.84D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00000 0.00122 0.00274 0.00412 0.00495 Eigenvalues --- 0.00672 0.00954 0.01249 0.01504 0.01562 Eigenvalues --- 0.01715 0.01827 0.01948 0.02043 0.02107 Eigenvalues --- 0.02145 0.02151 0.02179 0.02194 0.02206 Eigenvalues --- 0.02212 0.02217 0.02225 0.02251 0.02274 Eigenvalues --- 0.02283 0.02286 0.02311 0.02351 0.02492 Eigenvalues --- 0.02519 0.02818 0.03293 0.03881 0.04722 Eigenvalues --- 0.04816 0.05094 0.05236 0.05577 0.05642 Eigenvalues --- 0.05692 0.05948 0.06443 0.06831 0.07711 Eigenvalues --- 0.07850 0.08132 0.08721 0.09306 0.12333 Eigenvalues --- 0.14254 0.15311 0.15737 0.15891 0.15927 Eigenvalues --- 0.15996 0.16001 0.16004 0.16008 0.16026 Eigenvalues --- 0.16045 0.16092 0.16188 0.16560 0.17099 Eigenvalues --- 0.17665 0.19077 0.21591 0.22040 0.22409 Eigenvalues --- 0.22854 0.23168 0.23332 0.23688 0.24219 Eigenvalues --- 0.24420 0.24572 0.24781 0.24876 0.24996 Eigenvalues --- 0.25215 0.25881 0.26007 0.26729 0.27345 Eigenvalues --- 0.28151 0.28408 0.29582 0.30985 0.31638 Eigenvalues --- 0.32177 0.32791 0.33997 0.34372 0.34520 Eigenvalues --- 0.34546 0.34641 0.34869 0.34994 0.35040 Eigenvalues --- 0.35474 0.35495 0.35506 0.35541 0.35638 Eigenvalues --- 0.35691 0.35864 0.36065 0.36195 0.36662 Eigenvalues --- 0.37564 0.40131 0.41122 0.41738 0.42489 Eigenvalues --- 0.43127 0.44528 0.45451 0.45975 0.46472 Eigenvalues --- 0.46636 0.46731 0.47343 0.47586 0.47802 Eigenvalues --- 0.48179 0.49554 0.50089 0.50133 0.52803 Eigenvalues --- 0.53511 0.54368 0.55436 0.58894 0.62890 Eigenvalues --- 0.63172 0.67063 1.29205 Eigenvalue 1 is 6.90D-08 Eigenvector: D92 D91 D90 D89 D67 1 0.28428 0.28078 0.23806 0.23456 0.21332 D68 D63 D64 D65 D19 1 0.20964 0.20062 0.19693 0.19369 -0.19159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.69604567D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32336 0.67664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06050 0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.983551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749462 -1.719734 2.594769 2 9 0 -3.548503 -0.954814 1.778538 3 9 0 -6.994535 -0.945074 -1.382982 4 8 0 -0.814691 0.222566 -1.278034 5 7 0 -2.097934 2.014392 0.698556 6 7 0 1.549806 -1.063090 0.252821 7 7 0 -1.832662 2.723065 -0.422945 8 7 0 -3.638111 3.568453 0.633349 9 7 0 8.612134 1.019744 -1.665162 10 6 0 -1.509661 -0.228793 -0.144028 11 6 0 -0.881548 -1.592056 0.276938 12 6 0 -1.347324 0.810987 0.992381 13 6 0 -2.997373 -0.431841 -0.467390 14 6 0 -0.813241 -2.562921 -0.906219 15 6 0 0.483069 -1.423742 0.893572 16 6 0 -3.942579 -0.781191 0.494767 17 6 0 -3.470307 -0.266438 -1.769008 18 6 0 2.649739 -0.992367 1.080795 19 6 0 -5.287167 -0.959079 0.221195 20 6 0 -4.810820 -0.435698 -2.096700 21 6 0 -3.181638 2.524977 1.303378 22 6 0 2.404311 -1.311110 2.387668 23 6 0 -5.698478 -0.778909 -1.090264 24 6 0 3.943153 -0.575761 0.505419 25 6 0 -2.782831 3.642500 -0.414623 26 6 0 5.141588 -0.714043 1.215369 27 6 0 3.975143 -0.026157 -0.781497 28 6 0 6.343824 -0.303546 0.662301 29 6 0 5.172778 0.385731 -1.344593 30 6 0 6.363275 0.250409 -0.622594 31 6 0 7.607141 0.675867 -1.200122 32 1 0 -1.539517 -2.010868 1.044108 33 1 0 -0.290312 1.069776 1.080921 34 1 0 -1.705009 0.422736 1.945127 35 1 0 -0.146080 -2.170514 -1.674214 36 1 0 -1.805662 -2.709224 -1.339284 37 1 0 -0.434485 -3.531959 -0.572716 38 1 0 -0.993017 1.173761 -1.371722 39 1 0 -2.753565 -0.004817 -2.537706 40 1 0 -5.985370 -1.226393 1.003875 41 1 0 -5.166836 -0.304967 -3.111207 42 1 0 -3.589775 2.111665 2.214365 43 1 0 3.087516 -1.316069 3.223786 44 1 0 -2.853454 4.391687 -1.189614 45 1 0 5.144391 -1.158044 2.204950 46 1 0 3.046670 0.073463 -1.331413 47 1 0 7.268808 -0.415008 1.216566 48 1 0 5.191275 0.813265 -2.340703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441153 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606269 4.266449 6.290061 0.000000 5 N 5.064285 3.476593 6.088345 2.960449 0.000000 6 N 2.560557 5.322809 8.700318 3.096333 4.793284 7 N 5.959230 4.617081 6.404830 2.831949 1.352905 8 N 7.145830 4.666845 5.975208 4.777033 2.188951 9 N 9.352719 12.792148 15.732395 9.468389 11.012812 10 C 3.850656 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367301 2.390661 3.829336 12 C 3.656324 2.929383 6.373154 2.405145 1.448424 13 C 5.007421 2.370958 4.132677 2.418572 2.855254 14 C 3.925547 4.156391 6.407272 2.810194 5.017722 15 C 1.747182 4.154111 7.831117 3.018342 4.303530 16 C 5.225526 1.354072 3.587092 3.732832 3.355522 17 C 6.241881 3.614563 3.609674 2.744535 3.629665 18 C 2.536184 6.237505 9.954118 4.363762 5.632681 19 C 6.530952 2.334156 2.342795 4.862819 4.386412 20 C 7.387515 4.108576 2.353183 4.131897 4.601755 21 C 5.927800 3.531192 5.813430 4.191326 1.341984 22 C 1.717087 5.994496 10.133612 5.113855 5.846560 23 C 7.486024 3.589340 1.339051 4.988946 4.895542 24 C 3.984183 7.608510 11.105650 5.143453 6.575783 25 C 7.091339 5.150875 6.302540 4.039183 2.087819 26 C 4.712210 8.711648 12.413311 6.524688 7.753846 27 C 4.967131 8.001339 11.024519 4.821921 6.575458 28 C 6.085795 9.976386 13.509499 7.435458 8.754280 29 C 6.286276 9.360115 12.239935 5.990062 7.725946 30 C 6.763710 10.269437 13.432738 7.207882 8.743519 31 C 8.195600 11.661043 14.692509 8.434382 9.979233 32 H 2.780060 2.385511 6.064974 3.302415 4.078474 33 H 3.339795 3.898903 7.421391 2.560744 2.075089 34 H 3.322144 2.307351 6.397367 3.349850 2.059538 35 H 4.385136 4.997590 6.963322 2.516115 5.191648 36 H 4.794218 3.979480 5.480742 3.095346 5.152743 37 H 3.836516 4.676236 7.098082 3.839074 5.928339 38 H 5.209760 4.580991 6.364574 0.972290 2.492700 39 H 6.446273 4.490478 4.494808 2.323296 3.870458 40 H 6.937745 2.571416 2.606653 5.834596 5.070312 41 H 8.340403 5.191427 2.595570 4.751839 5.414045 42 H 5.801147 3.097571 5.820391 4.844237 2.129021 43 H 2.454609 6.801176 11.090884 6.153129 6.660153 44 H 8.040648 6.154518 6.757734 4.641760 3.128502 45 H 4.447792 8.705719 12.659863 7.039029 8.048903 46 H 4.889542 7.363794 10.092863 3.864608 5.861308 47 H 6.789965 10.845342 14.507983 8.483660 9.690520 48 H 7.106664 9.822321 12.349209 6.127791 7.988265 6 7 8 9 10 6 N 0.000000 7 N 5.121788 0.000000 8 N 6.964946 2.256122 0.000000 9 N 7.608766 10.655429 12.721933 0.000000 10 C 3.195916 2.982548 4.421956 10.311325 0.000000 11 C 2.488347 4.473782 5.861444 10.036097 1.558917 12 C 3.528806 2.427909 3.602809 10.310039 1.548844 13 C 4.646936 3.363325 4.198157 11.761054 1.535929 14 C 3.029333 5.405037 6.924154 10.111833 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544699 16 C 5.504934 4.192107 4.362489 12.865826 2.575324 17 C 5.470282 3.664819 4.528341 12.151149 2.546784 18 C 1.378549 6.013118 7.780639 6.865786 4.402709 19 C 6.837837 5.089863 4.836094 14.165614 3.864745 20 C 6.809657 4.652813 4.986146 13.508524 3.841014 21 C 6.030294 2.199810 1.321419 12.254428 3.531818 22 C 2.312848 6.490459 7.962326 7.771446 4.785402 23 C 7.377144 5.258676 5.110334 14.434655 4.329455 24 C 2.455485 6.715962 8.640975 5.390402 5.502304 25 C 6.431159 1.322215 1.354708 11.759588 4.084250 26 C 3.734867 7.945939 9.785787 4.831993 6.806066 27 C 2.833249 6.435633 8.537250 4.834921 5.525441 28 C 4.871057 8.785958 10.706645 3.509047 7.895124 29 C 4.216247 7.442362 9.574640 3.511966 6.817183 30 C 5.065680 8.563134 10.611999 2.595417 7.902011 31 C 6.467327 9.690454 11.755184 1.159536 9.222246 32 H 3.326910 4.964706 5.975086 10.935298 2.142043 33 H 2.936138 2.715478 4.201365 9.316492 2.161850 34 H 3.957953 3.303872 3.918314 10.946873 2.197092 35 H 2.795690 5.325162 7.103160 9.321166 2.823315 36 H 4.062478 5.509099 6.830694 11.069863 2.769258 37 H 3.273261 6.411135 7.882492 10.185909 3.500098 38 H 3.756140 2.001381 4.092846 9.610866 1.934247 39 H 5.236982 3.572341 4.858629 11.445093 2.706872 40 H 7.574274 5.905846 5.351399 15.008531 4.727035 41 H 7.550146 5.245231 5.600187 13.917827 4.710083 42 H 6.351536 3.227485 2.150390 12.850276 3.920030 43 H 3.354874 7.336307 8.706490 7.738167 5.801584 44 H 7.157088 2.100975 2.148626 11.960595 4.924212 45 H 4.091560 8.405243 10.096636 5.634338 7.117416 46 H 2.458079 5.626152 7.794969 5.655194 4.718199 47 H 5.835735 9.765872 11.626220 3.488178 8.885236 48 H 4.848441 7.527339 9.715664 3.493030 7.128381 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908091 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489798 17 C 3.555957 3.645980 1.394717 3.616385 4.904882 18 C 3.670941 4.385934 5.882257 4.290349 2.217114 19 C 4.451206 4.387507 2.448527 4.884607 5.827832 20 C 4.733973 4.805461 2.437880 4.682196 6.159807 21 C 4.826380 2.529662 3.451426 6.031445 5.402814 22 C 3.915480 4.530440 6.172735 4.771725 2.436427 23 C 5.072796 5.079146 2.793635 5.204048 6.524028 24 C 4.935869 5.490842 7.009848 5.344605 3.583562 25 C 5.611926 3.472436 4.080327 6.529028 6.168006 26 C 6.158712 6.669439 8.315888 6.586309 4.723243 27 C 5.211504 5.672398 6.991367 5.420272 4.117484 28 C 7.349474 7.778489 9.410134 7.667373 5.971329 29 C 6.572356 6.939309 8.257679 6.687237 5.502448 30 C 7.529362 7.897830 9.386761 7.713471 6.299076 31 C 8.909715 9.219965 10.687358 9.026569 7.716496 32 H 1.094018 2.828865 2.627413 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173568 2.617414 34 H 2.742321 1.089221 2.867184 4.223691 3.050071 35 H 2.163913 4.176489 3.550955 1.090368 2.747185 36 H 2.171227 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705739 4.023708 1.092572 2.726992 38 H 3.221839 2.417875 2.722722 3.769855 3.749321 39 H 3.734433 3.886459 2.127910 3.601459 4.925730 40 H 5.168283 5.065819 3.424042 5.673243 6.472389 41 H 5.612469 5.716070 3.422344 5.377185 7.015080 42 H 4.980528 2.865937 3.743284 6.268887 5.552626 43 H 4.951117 5.401050 7.171646 5.816140 3.496374 44 H 6.468722 4.455440 4.879420 7.253231 7.020774 45 H 6.341730 6.891282 8.599831 6.866326 4.849560 46 H 4.559786 5.025052 6.126363 4.693637 3.710018 47 H 8.288345 8.705806 10.403387 8.627819 6.867906 48 H 7.036818 7.339124 8.491970 7.036377 6.134488 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621683 6.789942 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487640 4.161116 6.813678 4.212246 4.793784 22 C 6.644314 7.271893 1.367388 7.998522 8.540142 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888415 7.760676 1.475648 9.242646 9.133602 25 C 4.662730 4.193659 7.295964 5.277357 4.855289 26 C 9.112951 9.125327 2.510953 10.478900 10.492745 27 C 8.055386 7.514495 2.481610 9.363018 8.893291 28 C 10.298850 10.110876 3.780989 11.657798 11.491547 29 C 9.372016 8.678039 3.761300 10.661643 10.045528 30 C 10.417452 9.913663 4.270407 11.743407 11.291772 31 C 11.764000 11.131999 5.706261 13.075028 12.499807 32 H 2.754740 3.832051 4.311445 3.978483 4.800757 33 H 4.136268 4.474364 3.591147 5.461130 5.727017 34 H 2.925697 4.169657 4.659765 4.208706 5.169075 35 H 4.587821 3.832098 4.098135 5.611677 4.994785 36 H 3.412839 2.987124 5.353035 4.197496 3.843640 37 H 4.583991 4.616380 4.323895 5.549642 5.573300 38 H 4.000692 2.892918 4.896593 5.052337 4.206135 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151834 3.864704 8.638623 1.082374 3.408568 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383801 4.640788 7.060562 4.035261 5.154153 43 H 7.560151 8.308716 2.211072 8.903836 9.563804 44 H 5.548153 4.734378 8.026701 6.045166 5.287508 45 H 9.254176 9.528920 2.741252 10.620370 10.868864 46 H 7.274268 6.540490 2.666889 8.539881 7.911072 47 H 11.240565 11.147391 4.656992 12.607112 12.525797 48 H 9.695849 8.747320 4.628862 10.931710 10.082726 21 22 23 24 25 21 C 0.000000 22 C 6.862512 0.000000 23 C 4.793712 8.833711 0.000000 24 C 7.811143 2.540007 9.774893 0.000000 25 C 2.087925 7.700489 5.339134 7.992438 0.000000 26 C 8.931690 3.037015 11.082743 1.399785 9.188730 27 C 7.878736 3.763273 9.707776 1.399728 7.698302 28 C 9.957206 4.417221 12.178444 2.421143 10.001344 29 C 9.021329 4.947065 10.936420 2.420534 8.646566 30 C 9.999419 5.212813 12.114623 2.794988 9.757089 31 C 11.228733 6.624934 13.385363 4.230868 10.833717 32 H 4.830908 4.224759 4.834277 5.692924 5.969447 33 H 3.244512 3.825860 6.113914 4.578343 3.881779 34 H 2.647960 4.482028 5.158037 5.913669 4.134852 35 H 6.334690 4.872572 5.753841 4.900598 6.506163 36 H 6.022776 5.793856 4.352257 6.403395 6.492631 37 H 6.910358 4.664205 5.962950 5.391214 7.550668 38 H 3.711065 5.643531 5.102304 5.563296 3.195958 39 H 4.619202 7.250475 3.371472 7.377846 4.220339 40 H 4.692909 8.503459 2.160548 9.962297 5.997876 41 H 5.606974 9.411281 2.142773 9.805366 5.342054 42 H 1.080417 6.904672 4.870588 8.178494 3.147411 43 H 7.598940 1.079762 9.802717 2.944434 8.502141 44 H 3.131663 8.541834 5.902465 8.587348 1.080221 45 H 9.148783 2.750428 11.338871 2.161118 9.630589 46 H 7.193321 4.020104 8.789898 2.144556 6.896493 47 H 10.856467 5.083091 13.175903 3.404637 10.961734 48 H 9.290584 5.885375 11.076342 3.404058 8.677599 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807954 6.138679 8.075134 7.516945 8.387215 33 H 5.718883 4.781608 6.787711 6.016343 6.916903 34 H 6.978588 6.316652 8.182716 7.624144 8.468771 35 H 6.199228 4.730718 7.145889 5.910439 7.024135 36 H 7.666243 6.397475 8.729706 7.633963 8.718062 37 H 6.498498 5.637291 7.608770 6.883711 7.779352 38 H 6.920276 5.144976 7.755574 6.216008 7.451765 39 H 8.770519 6.954152 9.648408 8.025145 9.319310 40 H 11.140755 10.190188 12.368402 11.516011 12.542543 41 H 11.187055 9.438276 12.113408 10.512164 11.808687 42 H 9.231431 8.412695 10.340142 9.613915 10.515503 43 H 2.935197 4.300470 4.264967 5.302312 5.289526 44 H 9.786374 8.143318 10.491174 8.971739 10.120266 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229707 3.324490 0.000000 34 H 9.832232 2.600317 1.779572 0.000000 35 H 8.272792 3.058827 4.255709 4.717502 0.000000 36 H 10.003953 2.497818 4.736510 4.539456 1.776682 37 H 9.097647 2.479704 4.891960 4.857301 1.774825 38 H 8.616267 4.034446 2.553442 3.474544 3.463088 39 H 10.468843 4.281068 4.507419 4.623641 3.497833 40 H 13.900811 4.514713 6.141011 4.682636 6.493137 41 H 12.953330 5.773577 6.576043 6.170925 5.545557 42 H 11.793691 4.750615 3.640972 2.545057 6.731801 43 H 6.630669 5.161703 4.657666 5.256111 5.930988 44 H 11.100967 6.907145 4.770756 5.186337 7.115279 45 H 4.585071 6.837359 5.980186 7.034248 6.637928 46 H 4.601958 5.569618 4.236443 5.782400 3.917474 47 H 2.672986 8.953385 7.704757 9.042235 8.149784 48 H 2.675109 8.045883 6.466925 8.128935 6.150977 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805639 0.000000 39 H 3.106212 4.656184 2.418283 0.000000 40 H 5.015889 6.213985 6.027254 4.947688 0.000000 41 H 4.496404 6.265186 4.757437 2.498574 4.295687 42 H 6.249196 7.040893 4.525796 5.268864 4.283316 43 H 6.834156 5.632769 6.630889 8.308573 9.340948 44 H 7.179359 8.307595 3.721483 4.599628 6.795816 45 H 7.954307 6.668940 7.476475 9.284418 11.194590 46 H 5.593616 5.068839 4.187046 5.924863 9.419180 47 H 9.702671 8.500449 8.802339 10.710312 13.280694 48 H 7.897335 7.325020 6.270116 7.989277 11.843303 41 42 43 44 45 41 H 0.000000 42 H 6.057141 0.000000 43 H 10.454128 7.573276 0.000000 44 H 5.576990 4.162660 9.346213 0.000000 45 H 11.632311 9.326132 2.300811 10.309612 0.000000 46 H 8.412643 7.795461 4.762594 7.312908 4.292191 47 H 13.167649 11.193235 4.724833 11.460986 2.458080 48 H 10.446750 9.977040 6.318497 8.879627 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832795 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785250311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363414772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. 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 2392 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000058 -0.000001416 -0.000000915 2 9 0.000000055 -0.000000935 -0.000000388 3 9 0.000000074 0.000000771 -0.000000341 4 8 -0.000000054 0.000000590 0.000000217 5 7 0.000000041 -0.000000373 0.000001024 6 7 0.000000174 -0.000000116 -0.000000555 7 7 0.000000006 0.000000245 0.000001569 8 7 -0.000000010 -0.000000157 0.000002115 9 7 0.000000064 0.000000920 0.000000463 10 6 0.000000025 0.000000166 -0.000000162 11 6 -0.000000010 -0.000000202 -0.000000804 12 6 0.000000071 -0.000000452 0.000000539 13 6 0.000000009 0.000000192 -0.000000163 14 6 -0.000000011 0.000000431 -0.000001370 15 6 -0.000000289 -0.000000604 -0.000000645 16 6 0.000000028 -0.000000324 -0.000000369 17 6 -0.000000044 0.000001001 -0.000000028 18 6 0.000000179 -0.000000627 -0.000000335 19 6 0.000000071 -0.000000134 -0.000000311 20 6 0.000000085 0.000001135 -0.000000110 21 6 -0.000000116 -0.000000700 0.000001400 22 6 0.000000029 -0.000001242 -0.000000844 23 6 -0.000000217 0.000000534 -0.000000415 24 6 0.000000010 -0.000000324 -0.000000302 25 6 -0.000000001 -0.000000079 0.000002215 26 6 -0.000000066 -0.000000590 -0.000000375 27 6 0.000000061 0.000000357 -0.000000017 28 6 0.000000043 -0.000000375 -0.000000164 29 6 -0.000000079 0.000000703 0.000000176 30 6 -0.000000019 0.000000346 0.000000078 31 6 -0.000000141 0.000000639 0.000000410 32 1 0.000000043 -0.000000547 -0.000001032 33 1 0.000000016 -0.000000663 0.000000688 34 1 -0.000000024 -0.000001064 0.000000296 35 1 0.000000003 0.000000904 -0.000001140 36 1 0.000000008 0.000000721 -0.000001410 37 1 -0.000000009 0.000000291 -0.000001875 38 1 -0.000000019 0.000000751 0.000000718 39 1 -0.000000049 0.000001394 0.000000108 40 1 -0.000000021 -0.000000578 -0.000000544 41 1 -0.000000047 0.000001689 -0.000000053 42 1 0.000000007 -0.000001277 0.000001318 43 1 0.000000014 -0.000001750 -0.000000775 44 1 0.000000006 0.000000617 0.000002515 45 1 0.000000023 -0.000001211 -0.000000650 46 1 0.000000012 0.000000730 0.000000073 47 1 0.000000021 -0.000000656 -0.000000263 48 1 -0.000000011 0.000001268 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002515 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000057 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 25 26 34 55 DE= 2.73D-12 DEPred=-1.98D-11 R=-1.38D-01 Trust test=-1.38D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00000 0.00174 0.00247 0.00346 0.00455 Eigenvalues --- 0.00583 0.00984 0.01191 0.01508 0.01546 Eigenvalues --- 0.01685 0.01825 0.01912 0.02034 0.02107 Eigenvalues --- 0.02129 0.02151 0.02175 0.02191 0.02205 Eigenvalues --- 0.02212 0.02214 0.02224 0.02248 0.02275 Eigenvalues --- 0.02282 0.02286 0.02323 0.02347 0.02479 Eigenvalues --- 0.02511 0.02791 0.03040 0.03878 0.04650 Eigenvalues --- 0.04795 0.05083 0.05191 0.05593 0.05651 Eigenvalues --- 0.05686 0.05795 0.06355 0.06952 0.07100 Eigenvalues --- 0.07738 0.08093 0.08356 0.09328 0.12151 Eigenvalues --- 0.14014 0.14775 0.15403 0.15850 0.15911 Eigenvalues --- 0.15960 0.15993 0.16001 0.16004 0.16012 Eigenvalues --- 0.16028 0.16039 0.16100 0.16309 0.17106 Eigenvalues --- 0.17635 0.18667 0.20056 0.21766 0.22082 Eigenvalues --- 0.22570 0.22866 0.23182 0.23731 0.23985 Eigenvalues --- 0.24189 0.24325 0.24720 0.24784 0.24993 Eigenvalues --- 0.25231 0.25683 0.25890 0.26730 0.26925 Eigenvalues --- 0.28013 0.28297 0.29480 0.30810 0.31114 Eigenvalues --- 0.31961 0.32388 0.32753 0.33951 0.34300 Eigenvalues --- 0.34514 0.34560 0.34692 0.34859 0.34986 Eigenvalues --- 0.35423 0.35475 0.35493 0.35505 0.35620 Eigenvalues --- 0.35667 0.35701 0.35870 0.36157 0.36323 Eigenvalues --- 0.36757 0.39459 0.41018 0.41184 0.42325 Eigenvalues --- 0.42692 0.43222 0.44643 0.45680 0.46015 Eigenvalues --- 0.46401 0.46669 0.47040 0.47341 0.47568 Eigenvalues --- 0.47929 0.48421 0.49650 0.50244 0.51321 Eigenvalues --- 0.52804 0.53565 0.54846 0.56187 0.61179 Eigenvalues --- 0.62378 0.64594 1.27514 Eigenvalue 1 is 1.72D-07 Eigenvector: D15 D14 D13 D64 D66 1 -0.32226 -0.32087 -0.30389 0.27635 0.27342 D63 D68 D65 D67 D19 1 0.27009 0.26834 0.26716 0.26208 0.17531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.61492959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37724 0.62276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 -0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 -0.00000 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0.00311 -0.00000 -0.00000 0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D83 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12280 0.00000 -0.00000 0.00001 0.00001 -3.12279 D87 3.13061 0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00357 -0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93448 -0.00000 -0.00001 0.00010 0.00010 -2.93438 D90 0.20900 -0.00000 -0.00001 0.00010 0.00010 0.20910 D91 0.22287 -0.00000 -0.00001 0.00011 0.00011 0.22298 D92 -2.91683 -0.00000 -0.00001 0.00011 0.00011 -2.91673 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 0.00000 -0.00000 0.00000 0.00000 -3.12964 D102 0.02638 -0.00000 -0.00000 0.00001 0.00001 0.02639 D103 0.01007 0.00000 -0.00000 0.00000 0.00000 0.01007 D104 -3.11709 -0.00000 -0.00000 0.00001 0.00001 -3.11708 D105 3.13141 0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00903 0.00000 0.00000 -0.00000 -0.00000 -0.00903 D107 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D108 3.13440 0.00000 0.00000 -0.00000 -0.00000 3.13440 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 -0.00001 -0.00001 3.12247 D112 -0.01229 -0.00000 -0.00000 -0.00000 -0.00000 -0.01229 D113 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13864 -0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00179 D117 -0.00211 0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-7.459534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749461 -1.719712 2.594779 2 9 0 -3.548497 -0.954794 1.778547 3 9 0 -6.994540 -0.945085 -1.382961 4 8 0 -0.814694 0.222547 -1.278047 5 7 0 -2.097931 2.014394 0.698527 6 7 0 1.549806 -1.063093 0.252824 7 7 0 -1.832665 2.723053 -0.422984 8 7 0 -3.638098 3.568466 0.633320 9 7 0 8.612134 1.019760 -1.665144 10 6 0 -1.509661 -0.228800 -0.144034 11 6 0 -0.881549 -1.592059 0.276944 12 6 0 -1.347321 0.810992 0.992363 13 6 0 -2.997374 -0.431849 -0.467389 14 6 0 -0.813240 -2.562936 -0.906203 15 6 0 0.483068 -1.423740 0.893578 16 6 0 -3.942577 -0.781186 0.494774 17 6 0 -3.470312 -0.266460 -1.769008 18 6 0 2.649738 -0.992362 1.080799 19 6 0 -5.287166 -0.959075 0.221210 20 6 0 -4.810827 -0.435723 -2.096693 21 6 0 -3.181625 2.524994 1.303355 22 6 0 2.404309 -1.311089 2.387675 23 6 0 -5.698482 -0.778920 -1.090250 24 6 0 3.943152 -0.575758 0.505422 25 6 0 -2.782828 3.642494 -0.414663 26 6 0 5.141598 -0.714142 1.215332 27 6 0 3.975128 -0.026052 -0.781450 28 6 0 6.343836 -0.303642 0.662268 29 6 0 5.172763 0.385842 -1.344541 30 6 0 6.363273 0.250419 -0.622583 31 6 0 7.607140 0.675881 -1.200106 32 1 0 -1.539518 -2.010864 1.044118 33 1 0 -0.290309 1.069781 1.080901 34 1 0 -1.705006 0.422751 1.945113 35 1 0 -0.146074 -2.170539 -1.674199 36 1 0 -1.805660 -2.709240 -1.339271 37 1 0 -0.434487 -3.531972 -0.572690 38 1 0 -0.993022 1.173740 -1.371746 39 1 0 -2.753572 -0.004848 -2.537711 40 1 0 -5.985367 -1.226378 1.003896 41 1 0 -5.166846 -0.305002 -3.111200 42 1 0 -3.589755 2.111694 2.214351 43 1 0 3.087514 -1.316029 3.223792 44 1 0 -2.853453 4.391672 -1.189661 45 1 0 5.144409 -1.158231 2.204873 46 1 0 3.046646 0.073644 -1.331335 47 1 0 7.268831 -0.415185 1.216498 48 1 0 5.191251 0.813458 -2.340617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606271 4.266448 6.290062 0.000000 5 N 5.064283 3.476587 6.088340 2.960449 0.000000 6 N 2.560558 5.322804 8.700320 3.096335 4.793283 7 N 5.959231 4.617074 6.404822 2.831948 1.352904 8 N 7.145826 4.666847 5.975219 4.777040 2.188951 9 N 9.352715 12.792138 15.732403 9.468393 11.012798 10 C 3.850656 2.894864 5.668501 1.404521 2.467364 11 C 2.837049 3.126264 6.367301 2.390662 3.829337 12 C 3.656323 2.929378 6.373151 2.405145 1.448424 13 C 5.007418 2.370957 4.132677 2.418572 2.855252 14 C 3.925549 4.156397 6.407278 2.810193 5.017722 15 C 1.747183 4.154106 7.831116 3.018344 4.303529 16 C 5.225521 1.354072 3.587092 3.732832 3.355518 17 C 6.241880 3.614562 3.609674 2.744536 3.629663 18 C 2.536184 6.237498 9.954117 4.363765 5.632679 19 C 6.530946 2.334156 2.342795 4.862819 4.386407 20 C 7.387512 4.108576 2.353183 4.131898 4.601752 21 C 5.927794 3.531193 5.813438 4.191332 1.341984 22 C 1.717087 5.994487 10.133608 5.113857 5.846556 23 C 7.486020 3.589340 1.339051 4.988947 4.895538 24 C 3.984182 7.608502 11.105652 5.143456 6.575778 25 C 7.091337 5.150871 6.302540 4.039186 2.087818 26 C 4.712210 8.711652 12.413312 6.524702 7.753888 27 C 4.967126 8.001317 11.024521 4.821908 6.575393 28 C 6.085794 9.976388 13.509504 7.435472 8.754315 29 C 6.286271 9.360094 12.239939 5.990052 7.725885 30 C 6.763706 10.269428 13.432743 7.207886 8.743507 31 C 8.195596 11.661034 14.692516 8.434386 9.979220 32 H 2.780061 2.385512 6.064970 3.302415 4.078475 33 H 3.339794 3.898897 7.421389 2.560746 2.075090 34 H 3.322141 2.307343 6.397361 3.349851 2.059537 35 H 4.385134 4.997596 6.963335 2.516117 5.191650 36 H 4.794221 3.979491 5.480751 3.095341 5.152743 37 H 3.836519 4.676240 7.098085 3.839075 5.928339 38 H 5.209763 4.580989 6.364572 0.972290 2.492700 39 H 6.446275 4.490477 4.494808 2.323298 3.870457 40 H 6.937737 2.571416 2.606653 5.834596 5.070307 41 H 8.340401 5.191427 2.595570 4.751841 5.414042 42 H 5.801138 3.097576 5.820405 4.844243 2.129020 43 H 2.454610 6.801166 11.090879 6.153129 6.660144 44 H 8.040647 6.154514 6.757733 4.641763 3.128501 45 H 4.447793 8.705731 12.659861 7.039047 8.048983 46 H 4.889536 7.363759 10.092863 3.864577 5.861187 47 H 6.789966 10.845352 14.507989 8.483680 9.690582 48 H 7.106658 9.822292 12.349214 6.127773 7.988168 6 7 8 9 10 6 N 0.000000 7 N 5.121790 0.000000 8 N 6.964945 2.256122 0.000000 9 N 7.608768 10.655421 12.721911 0.000000 10 C 3.195916 2.982545 4.421962 10.311324 0.000000 11 C 2.488347 4.473781 5.861450 10.036100 1.558918 12 C 3.528804 2.427909 3.602809 10.310028 1.548844 13 C 4.646936 3.363320 4.198168 11.761056 1.535929 14 C 3.029332 5.405035 6.924164 10.111843 2.552273 15 C 1.295593 4.928676 6.478724 8.865633 2.544699 16 C 5.504932 4.192100 4.362497 12.865824 2.575323 17 C 5.470284 3.664813 4.528354 12.151158 2.546784 18 C 1.378549 6.013120 7.780634 6.865785 4.402709 19 C 6.837836 5.089855 4.836103 14.165615 3.864744 20 C 6.809660 4.652806 4.986160 13.508535 3.841014 21 C 6.030292 2.199810 1.321419 12.254406 3.531823 22 C 2.312848 6.490459 7.962318 7.771440 4.785401 23 C 7.377146 5.258669 5.110347 14.434662 4.329455 24 C 2.455485 6.715963 8.640966 5.390402 5.502303 25 C 6.431159 1.322214 1.354708 11.759574 4.084251 26 C 3.734858 7.945989 9.785833 4.831994 6.806077 27 C 2.833261 6.435568 8.537174 4.834921 5.525425 28 C 4.871051 8.786002 10.706683 3.509047 7.895134 29 C 4.216255 7.442301 9.574565 3.511967 6.817169 30 C 5.065681 8.563128 10.611981 2.595418 7.902009 31 C 6.467329 9.690447 11.755164 1.159536 9.222245 32 H 3.326910 4.964704 5.975092 10.935301 2.142043 33 H 2.936135 2.715481 4.201362 9.316478 2.161850 34 H 3.957951 3.303872 3.918312 10.946860 2.197092 35 H 2.795686 5.325163 7.103172 9.321175 2.823318 36 H 4.062476 5.509093 6.830706 11.069871 2.769258 37 H 3.273263 6.411134 7.882500 10.185925 3.500098 38 H 3.756145 2.001380 4.092851 9.610869 1.934247 39 H 5.236987 3.572336 4.858642 11.445107 2.706873 40 H 7.574272 5.905838 5.351405 15.008529 4.727034 41 H 7.550150 5.245224 5.600202 13.917843 4.710083 42 H 6.351531 3.227485 2.150391 12.850249 3.920036 43 H 3.354874 7.336302 8.706474 7.738154 5.801581 44 H 7.157089 2.100975 2.148626 11.960584 4.924213 45 H 4.091543 8.405330 10.096726 5.634340 7.117433 46 H 2.458101 5.626024 7.794834 5.655194 4.718166 47 H 5.835726 9.765944 11.626292 3.488178 8.885252 48 H 4.848454 7.527235 9.715543 3.493030 7.128359 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529467 0.000000 14 C 1.532026 3.908092 3.082942 0.000000 15 C 1.506900 2.890348 3.866466 2.493470 0.000000 16 C 3.174092 3.085122 1.393271 3.863952 4.489795 17 C 3.555957 3.645979 1.394717 3.616389 4.904883 18 C 3.670941 4.385931 5.882256 4.290349 2.217114 19 C 4.451206 4.387504 2.448527 4.884613 5.827829 20 C 4.733972 4.805459 2.437880 4.682201 6.159807 21 C 4.826385 2.529662 3.451435 6.031453 5.402813 22 C 3.915481 4.530436 6.172733 4.771726 2.436428 23 C 5.072796 5.079143 2.793636 5.204054 6.524027 24 C 4.935869 5.490837 7.009848 5.344606 3.583562 25 C 5.611928 3.472436 4.080329 6.529031 6.168006 26 C 6.158702 6.669470 8.315895 6.586277 4.723236 27 C 5.211515 5.672347 6.991358 5.420314 4.117491 28 C 7.349468 7.778513 9.410141 7.667349 5.971325 29 C 6.572366 6.939263 8.257672 6.687276 5.502454 30 C 7.529364 7.897820 9.386761 7.713478 6.299076 31 C 8.909718 9.219954 10.687360 9.026578 7.716497 32 H 1.094018 2.828867 2.627410 2.153140 2.111452 33 H 2.842764 1.091827 3.461256 4.173568 2.617413 34 H 2.742322 1.089220 2.867181 4.223692 3.050069 35 H 2.163913 4.176490 3.550963 1.090368 2.747182 36 H 2.171227 4.247190 2.714197 1.092635 3.446216 37 H 2.164487 4.705740 4.023709 1.092572 2.726994 38 H 3.221840 2.417877 2.722720 3.769854 3.749325 39 H 3.734434 3.886459 2.127910 3.601461 4.925733 40 H 5.168283 5.065815 3.424042 5.673251 6.472386 41 H 5.612469 5.716069 3.422344 5.377189 7.015081 42 H 4.980534 2.865936 3.743295 6.268896 5.552623 43 H 4.951118 5.401042 7.171642 5.816143 3.496375 44 H 6.468724 4.455439 4.879421 7.253234 7.020775 45 H 6.341710 6.891341 8.599840 6.866263 4.849545 46 H 4.559807 5.024958 6.126344 4.693720 3.710030 47 H 8.288334 8.705850 10.403399 8.627778 6.867899 48 H 7.036835 7.339053 8.491958 7.036440 6.134498 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621679 6.789944 0.000000 19 C 1.383619 2.782381 7.983386 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487647 4.161126 6.813671 4.212253 4.793794 22 C 6.644308 7.271893 1.367387 7.998516 8.540141 23 C 2.365483 2.384967 8.628545 1.386205 1.385152 24 C 7.888411 7.760679 1.475647 9.242644 9.133605 25 C 4.662729 4.193663 7.295963 5.277356 4.855291 26 C 9.112955 9.125333 2.510951 10.478902 10.492749 27 C 8.055373 7.514496 2.481609 9.363010 8.893295 28 C 10.298854 10.110884 3.780987 11.657801 11.491554 29 C 9.372004 8.678042 3.761299 10.661636 10.045534 30 C 10.417449 9.913670 4.270404 11.743406 11.291780 31 C 11.763997 11.132008 5.706260 13.075028 12.499817 32 H 2.754738 3.832047 4.311445 3.978480 4.800753 33 H 4.136265 4.474365 3.591144 5.461126 5.727017 34 H 2.925692 4.169654 4.659762 4.208700 5.169071 35 H 4.587829 3.832109 4.098131 5.611688 4.994797 36 H 3.412848 2.987125 5.353034 4.197507 3.843644 37 H 4.583993 4.616381 4.323898 5.549645 5.573301 38 H 4.000689 2.892916 4.896598 5.052335 4.206133 39 H 3.348493 1.083080 6.577580 3.865397 2.147660 40 H 2.151835 3.864705 8.638618 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383812 4.640800 7.060551 4.035274 5.154168 43 H 7.560144 8.308714 2.211070 8.903829 9.563801 44 H 5.548151 4.734380 8.026701 6.045165 5.287510 45 H 9.254184 9.528925 2.741248 10.620374 10.868864 46 H 7.274245 6.540487 2.666888 8.539867 7.911074 47 H 11.240574 11.147401 4.656991 12.607120 12.525805 48 H 9.695832 8.747322 4.628862 10.931700 10.082734 21 22 23 24 25 21 C 0.000000 22 C 6.862502 0.000000 23 C 4.793721 8.833707 0.000000 24 C 7.811133 2.540005 9.774894 0.000000 25 C 2.087925 7.700485 5.339135 7.992435 0.000000 26 C 8.931730 3.037020 11.082746 1.399784 9.188781 27 C 7.878665 3.763262 9.707775 1.399728 7.698229 28 C 9.957237 4.417222 12.178450 2.421143 10.001388 29 C 9.021259 4.947054 10.936421 2.420534 8.646496 30 C 9.999400 5.212807 12.114627 2.794987 9.757078 31 C 11.228713 6.624929 13.385369 4.230868 10.833704 32 H 4.830914 4.224760 4.834273 5.692924 5.969449 33 H 3.244509 3.825855 6.113913 4.578337 3.881780 34 H 2.647958 4.482023 5.158032 5.913663 4.134850 35 H 6.334700 4.872569 5.753854 4.900596 6.506170 36 H 6.022786 5.793858 4.352265 6.403395 6.492633 37 H 6.910365 4.664209 5.962952 5.391219 7.550671 38 H 3.711070 5.643534 5.102301 5.563300 3.195960 39 H 4.619212 7.250478 3.371472 7.377853 4.220343 40 H 4.692914 8.503451 2.160548 9.962292 5.997873 41 H 5.606984 9.411282 2.142773 9.805372 5.342058 42 H 1.080417 6.904657 4.870602 8.178479 3.147410 43 H 7.598924 1.079762 9.802713 2.944427 8.502131 44 H 3.131663 8.541831 5.902466 8.587346 1.080221 45 H 9.148865 2.750442 11.338871 2.161117 9.630681 46 H 7.193195 4.020089 8.789895 2.144557 6.896357 47 H 10.856529 5.083097 13.175910 3.404637 10.961810 48 H 9.290476 5.885362 11.076343 3.404058 8.677482 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385556 2.787858 0.000000 29 C 2.786374 1.386022 2.423651 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807945 6.138688 8.075127 7.516954 8.387216 33 H 5.718922 4.781543 6.787741 6.016286 6.916890 34 H 6.978617 6.316604 8.182738 7.624099 8.468759 35 H 6.199191 4.730765 7.145860 5.910481 7.024140 36 H 7.666212 6.397513 8.729681 7.633999 8.718066 37 H 6.498455 5.637354 7.608738 6.883769 7.779365 38 H 6.920306 5.144945 7.755601 6.215981 7.451768 39 H 8.770527 6.954158 9.648419 8.025153 9.319321 40 H 11.140757 10.190177 12.368403 11.516001 12.542539 41 H 11.187059 9.438286 12.113417 10.512177 11.808698 42 H 9.231464 8.412623 10.340166 9.613844 10.515479 43 H 2.935208 4.300449 4.264970 5.302292 5.289514 44 H 9.786428 8.143246 10.491223 8.971667 10.120257 45 H 1.084627 3.401055 2.132740 3.870827 3.385916 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084080 3.405006 2.155291 48 H 3.870503 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793696 0.000000 33 H 8.229694 3.324492 0.000000 34 H 9.832220 2.600320 1.779572 0.000000 35 H 8.272799 3.058828 4.255708 4.717504 0.000000 36 H 10.003960 2.497820 4.736509 4.539458 1.776682 37 H 9.097662 2.479703 4.891961 4.857302 1.774825 38 H 8.616270 4.034447 2.553447 3.474545 3.463090 39 H 10.468856 4.281066 4.507421 4.623640 3.497844 40 H 13.900808 4.514711 6.141007 4.682628 6.493148 41 H 12.953344 5.773573 6.576044 6.170921 5.545570 42 H 11.793665 4.750622 3.640966 2.545053 6.731811 43 H 6.630657 5.161705 4.657656 5.256104 5.930987 44 H 11.100956 6.907146 4.770757 5.186336 7.115286 45 H 4.585073 6.837339 5.980260 7.034306 6.637860 46 H 4.601958 5.569636 4.236324 5.782316 3.917573 47 H 2.672986 8.953374 7.704811 9.042276 8.149737 48 H 2.675109 8.045898 6.466838 8.128868 6.151048 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967236 4.805640 0.000000 39 H 3.106208 4.656185 2.418281 0.000000 40 H 5.015902 6.213989 6.027251 4.947688 0.000000 41 H 4.496406 6.265188 4.757435 2.498574 4.295687 42 H 6.249210 7.040900 4.525801 5.268875 4.283326 43 H 6.834159 5.632777 6.630889 8.308574 9.340940 44 H 7.179360 8.307598 3.721485 4.599632 6.795813 45 H 7.954247 6.668852 7.476520 9.284423 11.194593 46 H 5.593691 5.068954 4.186974 5.924866 9.419162 47 H 9.702630 8.500392 8.802380 10.710324 13.280700 48 H 7.897395 7.325112 6.270067 7.989286 11.843289 41 42 43 44 45 41 H 0.000000 42 H 6.057155 0.000000 43 H 10.454127 7.573254 0.000000 44 H 5.576993 4.162660 9.346203 0.000000 45 H 11.632309 9.326206 2.300851 10.309709 0.000000 46 H 8.412653 7.795341 4.762567 7.312770 4.292190 47 H 13.167656 11.193289 4.724845 11.461069 2.458083 48 H 10.446767 9.976934 6.318471 8.879504 4.954920 46 47 48 46 H 0.000000 47 H 4.955528 0.000000 48 H 2.483004 4.298717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629483 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0788127771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0366292228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2144 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2868 1257. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000042 -0.000001391 -0.000001100 2 9 -0.000000072 -0.000001065 -0.000000470 3 9 -0.000000057 0.000000699 -0.000000364 4 8 -0.000000006 0.000000654 0.000000082 5 7 0.000000164 -0.000000487 0.000001548 6 7 -0.000000020 -0.000000039 -0.000000609 7 7 -0.000000069 0.000000331 0.000001539 8 7 0.000000221 -0.000000493 0.000001830 9 7 -0.000000080 0.000000920 0.000000570 10 6 0.000000088 -0.000000098 0.000000134 11 6 0.000000016 0.000000006 -0.000000817 12 6 -0.000000049 -0.000000576 0.000000500 13 6 0.000000004 0.000000277 -0.000000500 14 6 0.000000004 0.000000421 -0.000001385 15 6 0.000000134 -0.000000503 -0.000000520 16 6 -0.000000141 -0.000000336 -0.000000044 17 6 -0.000000011 0.000000912 -0.000000046 18 6 -0.000000247 -0.000000549 -0.000000670 19 6 0.000000041 -0.000000136 -0.000000418 20 6 -0.000000194 0.000001081 -0.000000041 21 6 0.000000032 -0.000000860 0.000001468 22 6 0.000000109 -0.000001498 -0.000000449 23 6 0.000000181 0.000000694 -0.000000435 24 6 0.000000049 -0.000000243 -0.000000352 25 6 -0.000000212 0.000000506 0.000002061 26 6 0.000000224 -0.000000675 -0.000000457 27 6 -0.000000040 0.000000505 -0.000000059 28 6 -0.000000110 -0.000000261 -0.000000266 29 6 0.000000273 0.000000644 0.000000349 30 6 0.000000085 0.000000400 0.000000038 31 6 -0.000000236 0.000000524 0.000000383 32 1 0.000000045 -0.000000603 -0.000001005 33 1 0.000000058 -0.000000567 0.000000614 34 1 0.000000050 -0.000001107 0.000000304 35 1 -0.000000042 0.000000944 -0.000001119 36 1 -0.000000051 0.000000735 -0.000001420 37 1 -0.000000020 0.000000318 -0.000001858 38 1 -0.000000040 0.000000752 0.000000743 39 1 0.000000030 0.000001371 0.000000128 40 1 0.000000009 -0.000000577 -0.000000551 41 1 -0.000000033 0.000001687 -0.000000026 42 1 0.000000004 -0.000001171 0.000001263 43 1 0.000000090 -0.000001819 -0.000000676 44 1 -0.000000021 0.000000631 0.000002493 45 1 -0.000000008 -0.000001173 -0.000000566 46 1 -0.000000051 0.000000619 -0.000000002 47 1 -0.000000026 -0.000000595 -0.000000253 48 1 -0.000000032 0.000001191 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002493 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000091 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 18 25 26 34 56 DE= 7.73D-11 DEPred=-7.46D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00000 0.00211 0.00244 0.00360 0.00461 Eigenvalues --- 0.00592 0.00976 0.01205 0.01511 0.01552 Eigenvalues --- 0.01688 0.01820 0.01921 0.02021 0.02106 Eigenvalues --- 0.02122 0.02151 0.02176 0.02183 0.02205 Eigenvalues --- 0.02211 0.02214 0.02223 0.02248 0.02275 Eigenvalues --- 0.02282 0.02286 0.02323 0.02345 0.02480 Eigenvalues --- 0.02510 0.02809 0.02976 0.03880 0.04569 Eigenvalues --- 0.04819 0.05072 0.05200 0.05582 0.05654 Eigenvalues --- 0.05689 0.05828 0.06332 0.06768 0.07151 Eigenvalues --- 0.07747 0.08087 0.08400 0.09338 0.12191 Eigenvalues --- 0.13948 0.14829 0.15395 0.15847 0.15906 Eigenvalues --- 0.15960 0.15989 0.16002 0.16004 0.16011 Eigenvalues --- 0.16031 0.16054 0.16096 0.16315 0.17114 Eigenvalues --- 0.17564 0.18584 0.20298 0.21696 0.22069 Eigenvalues --- 0.22515 0.22846 0.23166 0.23646 0.23747 Eigenvalues --- 0.24182 0.24259 0.24724 0.24793 0.24984 Eigenvalues --- 0.25232 0.25692 0.25891 0.26773 0.26918 Eigenvalues --- 0.28008 0.28278 0.29499 0.30834 0.31152 Eigenvalues --- 0.31573 0.32540 0.32859 0.33188 0.34231 Eigenvalues --- 0.34514 0.34558 0.34687 0.34853 0.34980 Eigenvalues --- 0.35409 0.35450 0.35491 0.35504 0.35620 Eigenvalues --- 0.35661 0.35688 0.35857 0.36148 0.36230 Eigenvalues --- 0.36770 0.38680 0.40922 0.41141 0.42215 Eigenvalues --- 0.42837 0.43184 0.44581 0.45428 0.45959 Eigenvalues --- 0.46371 0.46636 0.47032 0.47299 0.47566 Eigenvalues --- 0.47926 0.48358 0.49693 0.50275 0.51351 Eigenvalues --- 0.52791 0.53573 0.54824 0.56221 0.61119 Eigenvalues --- 0.61418 0.64489 1.27546 Eigenvalue 1 is 3.25D-07 Eigenvector: D65 D63 D67 D66 D64 1 -0.32091 -0.31432 -0.31103 -0.30649 -0.29990 D89 D68 D91 D90 D92 1 0.29737 -0.29661 0.29067 0.28330 0.27659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.73906790D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22266 0.77734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011168 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 -0.00000 0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 0.00000 2.14703 A28 2.10510 -0.00000 -0.00000 0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 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0.00000 0.00000 1.92930 A55 2.14066 0.00000 0.00000 -0.00000 0.00000 2.14067 A56 2.21321 -0.00000 -0.00000 0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 -0.00000 0.00000 0.00000 1.92168 A58 2.11217 0.00000 -0.00000 -0.00000 -0.00000 2.11217 A59 2.24924 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 0.00000 -0.00000 2.06903 A61 2.08538 0.00000 -0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 0.00000 0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000726 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-1.343657D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719665 2.594774 2 9 0 -3.548508 -0.954861 1.778520 3 9 0 -6.994527 -0.945088 -1.383014 4 8 0 -0.814693 0.222603 -1.278017 5 7 0 -2.097969 2.014386 0.698591 6 7 0 1.549817 -1.063087 0.252814 7 7 0 -1.832700 2.723078 -0.422898 8 7 0 -3.638154 3.568441 0.633409 9 7 0 8.612168 1.019640 -1.665197 10 6 0 -1.509666 -0.228780 -0.144022 11 6 0 -0.881540 -1.592042 0.276927 12 6 0 -1.347348 0.810985 0.992403 13 6 0 -2.997373 -0.431838 -0.467395 14 6 0 -0.813218 -2.562891 -0.906243 15 6 0 0.483075 -1.423720 0.893567 16 6 0 -3.942580 -0.781217 0.494750 17 6 0 -3.470304 -0.266411 -1.769012 18 6 0 2.649744 -0.992341 1.080794 19 6 0 -5.287165 -0.959112 0.221169 20 6 0 -4.810814 -0.435677 -2.096713 21 6 0 -3.181676 2.524957 1.303421 22 6 0 2.404305 -1.311045 2.387675 23 6 0 -5.698473 -0.778918 -1.090288 24 6 0 3.943164 -0.575759 0.505414 25 6 0 -2.782875 3.642507 -0.414563 26 6 0 5.141587 -0.713971 1.215397 27 6 0 3.975172 -0.026248 -0.781541 28 6 0 6.343829 -0.303501 0.662323 29 6 0 5.172813 0.385613 -1.344645 30 6 0 6.363297 0.250358 -0.622614 31 6 0 7.607170 0.675788 -1.200150 32 1 0 -1.539505 -2.010871 1.044090 33 1 0 -0.290340 1.069784 1.080958 34 1 0 -1.705037 0.422716 1.945140 35 1 0 -0.146055 -2.170469 -1.674228 36 1 0 -1.805636 -2.709194 -1.339317 37 1 0 -0.434457 -3.531931 -0.572752 38 1 0 -0.993029 1.173797 -1.371692 39 1 0 -2.753562 -0.004766 -2.537701 40 1 0 -5.985370 -1.226449 1.003841 41 1 0 -5.166827 -0.304927 -3.111219 42 1 0 -3.589810 2.111629 2.214402 43 1 0 3.087503 -1.315983 3.223797 44 1 0 -2.853501 4.391705 -1.189542 45 1 0 5.144377 -1.157896 2.205013 46 1 0 3.046709 0.073322 -1.331482 47 1 0 7.268804 -0.414909 1.216614 48 1 0 5.191324 0.813074 -2.340787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441136 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606243 4.266449 6.290062 0.000000 5 N 5.064234 3.476599 6.088337 2.960449 0.000000 6 N 2.560556 5.322820 8.700326 3.096345 4.793318 7 N 5.959181 4.617085 6.404820 2.831949 1.352904 8 N 7.145777 4.666860 5.975212 4.777040 2.188951 9 N 9.352721 12.792181 15.732410 9.468415 11.012903 10 C 3.850632 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126261 6.367305 2.390661 3.829338 12 C 3.656277 2.929385 6.373149 2.405145 1.448424 13 C 5.007405 2.370958 4.132677 2.418573 2.855252 14 C 3.925570 4.156383 6.407275 2.810195 5.017722 15 C 1.747183 4.154110 7.831120 3.018337 4.303531 16 C 5.225513 1.354072 3.587092 3.732832 3.355524 17 C 6.241870 3.614563 3.609674 2.744536 3.629656 18 C 2.536185 6.237513 9.954123 4.363761 5.632696 19 C 6.530943 2.334156 2.342795 4.862820 4.386410 20 C 7.387508 4.108576 2.353183 4.131898 4.601746 21 C 5.927748 3.531207 5.813431 4.191331 1.341984 22 C 1.717087 5.994491 10.133610 5.113836 5.846534 23 C 7.486018 3.589341 1.339051 4.988947 4.895535 24 C 3.984184 7.608526 11.105658 5.143463 6.575823 25 C 7.091287 5.150884 6.302535 4.039187 2.087818 26 C 4.712210 8.711652 12.413316 6.524688 7.753850 27 C 4.967133 8.001375 11.024533 4.821952 6.575562 28 C 6.085795 9.976397 13.509507 7.435465 8.754306 29 C 6.286279 9.360153 12.239951 5.990095 7.726059 30 C 6.763712 10.269464 13.432750 7.207903 8.743592 31 C 8.195602 11.661074 14.692523 8.434406 9.979318 32 H 2.780065 2.385506 6.064981 3.302415 4.078474 33 H 3.339737 3.898903 7.421388 2.560746 2.075090 34 H 3.322101 2.307351 6.397359 3.349850 2.059537 35 H 4.385150 4.997586 6.963328 2.516119 5.191652 36 H 4.794239 3.979472 5.480746 3.095345 5.152740 37 H 3.836558 4.676225 7.098084 3.839076 5.928340 38 H 5.209725 4.580994 6.364573 0.972290 2.492700 39 H 6.446263 4.490478 4.494808 2.323298 3.870448 40 H 6.937737 2.571416 2.606653 5.834597 5.070312 41 H 8.340397 5.191427 2.595570 4.751840 5.414033 42 H 5.801096 3.097590 5.820397 4.844242 2.129021 43 H 2.454608 6.801168 11.090880 6.153106 6.660116 44 H 8.040596 6.154527 6.757729 4.641764 3.128501 45 H 4.447790 8.705710 12.659867 7.039019 8.048867 46 H 4.889546 7.363842 10.092881 3.864656 5.861454 47 H 6.789964 10.845346 14.507990 8.483662 9.690524 48 H 7.106668 9.822371 12.349228 6.127837 7.988415 6 7 8 9 10 6 N 0.000000 7 N 5.121821 0.000000 8 N 6.964980 2.256123 0.000000 9 N 7.608766 10.655528 12.722042 0.000000 10 C 3.195932 2.982547 4.421962 10.311355 0.000000 11 C 2.488347 4.473782 5.861450 10.036095 1.558918 12 C 3.528839 2.427909 3.602809 10.310108 1.548845 13 C 4.646947 3.363322 4.198167 11.761078 1.535929 14 C 3.029316 5.405037 6.924162 10.111797 2.552272 15 C 1.295592 4.928674 6.478726 8.865633 2.544698 16 C 5.504944 4.192106 4.362503 12.865852 2.575323 17 C 5.470291 3.664807 4.528343 12.151166 2.546784 18 C 1.378549 6.013130 7.780652 6.865787 4.402714 19 C 6.837845 5.089859 4.836106 14.165637 3.864744 20 C 6.809666 4.652800 4.986147 13.508538 3.841014 21 C 6.030328 2.199810 1.321419 12.254526 3.531823 22 C 2.312847 6.490430 7.962295 7.771449 4.785389 23 C 7.377153 5.258668 5.110341 14.434673 4.329455 24 C 2.455485 6.716003 8.641016 5.390403 5.502319 25 C 6.431191 1.322215 1.354708 11.759698 4.084252 26 C 3.734871 7.945942 9.785786 4.831994 6.806070 27 C 2.833244 6.435743 8.537365 4.834921 5.525477 28 C 4.871059 8.785984 10.706669 3.509048 7.895135 29 C 4.216243 7.442484 9.574770 3.511966 6.817220 30 C 5.065679 8.563212 10.612083 2.595418 7.902036 31 C 6.467327 9.690545 11.755283 1.159536 9.222274 32 H 3.326909 4.964705 5.975092 10.935296 2.142044 33 H 2.936178 2.715481 4.201362 9.316572 2.161851 34 H 3.957986 3.303871 3.918312 10.946943 2.197092 35 H 2.795669 5.325166 7.103171 9.321124 2.823318 36 H 4.062463 5.509095 6.830701 11.069825 2.769256 37 H 3.273239 6.411136 7.882498 10.185856 3.500098 38 H 3.756160 2.001381 4.092852 9.610916 1.934247 39 H 5.236992 3.572325 4.858627 11.445107 2.706873 40 H 7.574283 5.905845 5.351412 15.008557 4.727035 41 H 7.550154 5.245215 5.600184 13.917836 4.710083 42 H 6.351568 3.227485 2.150390 12.850369 3.920035 43 H 3.354874 7.336266 8.706445 7.738173 5.801567 44 H 7.157119 2.100974 2.148626 11.960712 4.924214 45 H 4.091568 8.405206 10.096586 5.634338 7.117409 46 H 2.458069 5.626310 7.795130 5.655194 4.718249 47 H 5.835739 9.765876 11.626217 3.488179 8.885240 48 H 4.848435 7.527505 9.715842 3.493030 7.128429 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082938 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863942 4.489798 17 C 3.555962 3.645975 1.394717 3.616393 4.904884 18 C 3.670941 4.385949 5.882261 4.290344 2.217115 19 C 4.451207 4.387505 2.448527 4.884605 5.827833 20 C 4.733978 4.805455 2.437880 4.682204 6.159810 21 C 4.826385 2.529662 3.451433 6.031451 5.402816 22 C 3.915481 4.530419 6.172727 4.771736 2.436427 23 C 5.072800 5.079142 2.793636 5.204051 6.524031 24 C 4.935869 5.490878 7.009859 5.344589 3.583563 25 C 5.611928 3.472435 4.080329 6.529032 6.168005 26 C 6.158716 6.669445 8.315892 6.586316 4.723246 27 C 5.211498 5.672483 6.991393 5.420220 4.117482 28 C 7.349477 7.778511 9.410143 7.667370 5.971332 29 C 6.572351 6.939397 8.257707 6.687184 5.502447 30 C 7.529361 7.897888 9.386780 7.713442 6.299076 31 C 8.909714 9.220030 10.687380 9.026536 7.716496 32 H 1.094018 2.828864 2.627416 2.153141 2.111452 33 H 2.842763 1.091827 3.461256 4.173571 2.617413 34 H 2.742323 1.089221 2.867180 4.223692 3.050077 35 H 2.163913 4.176493 3.550958 1.090368 2.747182 36 H 2.171227 4.247188 2.714191 1.092635 3.446216 37 H 2.164487 4.705741 4.023706 1.092572 2.726996 38 H 3.221839 2.417876 2.722722 3.769856 3.749317 39 H 3.734441 3.886454 2.127910 3.601471 4.925733 40 H 5.168283 5.065818 3.424042 5.673240 6.472391 41 H 5.612476 5.716064 3.422344 5.377195 7.015083 42 H 4.980534 2.865936 3.743293 6.268893 5.552629 43 H 4.951117 5.401020 7.171634 5.816153 3.496374 44 H 6.468724 4.455439 4.879422 7.253235 7.020773 45 H 6.341740 6.891256 8.599827 6.866357 4.849566 46 H 4.559775 5.025170 6.126399 4.693557 3.710013 47 H 8.288350 8.705812 10.403392 8.627828 6.867909 48 H 7.036809 7.339237 8.492006 7.036305 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621689 6.789945 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487651 4.161115 6.813692 4.212254 4.793783 22 C 6.644308 7.271886 1.367388 7.998519 8.540137 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888428 7.760684 1.475648 9.242658 9.133609 25 C 4.662736 4.193653 7.295975 5.277359 4.855281 26 C 9.112955 9.125331 2.510953 10.478905 10.492750 27 C 8.055414 7.514512 2.481610 9.363041 8.893304 28 C 10.298859 10.110883 3.780989 11.657807 11.491554 29 C 9.372046 8.678058 3.761301 10.661669 10.045543 30 C 10.417474 9.913677 4.270407 11.743426 11.291784 31 C 11.764025 11.132015 5.706262 13.075049 12.499820 32 H 2.754741 3.832058 4.311445 3.978486 4.800765 33 H 4.136267 4.474362 3.591164 5.461128 5.727014 34 H 2.925694 4.169651 4.659786 4.208701 5.169068 35 H 4.587820 3.832108 4.098125 5.611678 4.994795 36 H 3.412833 2.987130 5.353030 4.197493 3.843647 37 H 4.583984 4.616386 4.323891 5.549637 5.573306 38 H 4.000693 2.892914 4.896595 5.052337 4.206132 39 H 3.348493 1.083080 6.577578 3.865396 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383816 4.640791 7.060576 4.035274 5.154157 43 H 7.560142 8.308705 2.211072 8.903831 9.563796 44 H 5.548158 4.734372 8.026710 6.045169 5.287500 45 H 9.254171 9.528922 2.741253 10.620368 10.868867 46 H 7.274306 6.540513 2.666888 8.539912 7.911089 47 H 11.240569 11.147396 4.656993 12.607117 12.525802 48 H 9.695888 8.747343 4.628863 10.931743 10.082744 21 22 23 24 25 21 C 0.000000 22 C 6.862484 0.000000 23 C 4.793715 8.833708 0.000000 24 C 7.811184 2.540008 9.774902 0.000000 25 C 2.087925 7.700457 5.339131 7.992479 0.000000 26 C 8.931691 3.037012 11.082748 1.399785 9.188730 27 C 7.878844 3.763277 9.707793 1.399728 7.698417 28 C 9.957229 4.417220 12.178452 2.421144 10.001369 29 C 9.021448 4.947069 10.936438 2.420534 8.646697 30 C 9.999496 5.212815 12.114637 2.794989 9.757173 31 C 11.228823 6.624937 13.385379 4.230869 10.833817 32 H 4.830912 4.224761 4.834284 5.692923 5.969449 33 H 3.244509 3.825829 6.113911 4.578386 3.881779 34 H 2.647958 4.482015 5.158031 5.913708 4.134850 35 H 6.334699 4.872576 5.753846 4.900577 6.506171 36 H 6.022780 5.793866 4.352260 6.403380 6.492632 37 H 6.910363 4.664228 5.962951 5.391193 7.550672 38 H 3.711069 5.643506 5.102303 5.563315 3.195962 39 H 4.619199 7.250468 3.371472 7.377853 4.220329 40 H 4.692919 8.503458 2.160548 9.962309 5.997881 41 H 5.606970 9.411277 2.142773 9.805372 5.342042 42 H 1.080417 6.904646 4.870595 8.178532 3.147410 43 H 7.598899 1.079762 9.802712 2.944435 8.502095 44 H 3.131663 8.541800 5.902463 8.587387 1.080221 45 H 9.148739 2.750421 11.338873 2.161119 9.630544 46 H 7.193469 4.020109 8.789920 2.144556 6.896656 47 H 10.856466 5.083089 13.175909 3.404638 10.961733 48 H 9.290744 5.885381 11.076366 3.404059 8.677781 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807957 6.138674 8.075135 7.516940 8.387213 33 H 5.718889 4.781713 6.787736 6.016450 6.916972 34 H 6.978599 6.316735 8.182741 7.624230 8.468831 35 H 6.199232 4.730654 7.145882 5.910375 7.024099 36 H 7.666249 6.397425 8.729701 7.633911 8.718032 37 H 6.498511 5.637219 7.608767 6.883636 7.779310 38 H 6.920276 5.145037 7.755586 6.216073 7.451805 39 H 8.770524 6.954165 9.648415 8.025160 9.319322 40 H 11.140761 10.190214 12.368411 11.516039 12.542563 41 H 11.187060 9.438284 12.113415 10.512173 11.808694 42 H 9.231431 8.412797 10.340164 9.614027 10.515576 43 H 2.935191 4.300478 4.264965 5.302321 5.289531 44 H 9.786372 8.143436 10.491198 8.971875 10.120352 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229784 3.324487 0.000000 34 H 9.832298 2.600316 1.779572 0.000000 35 H 8.272752 3.058828 4.255715 4.717506 0.000000 36 H 10.003918 2.497821 4.736510 4.539453 1.776682 37 H 9.097598 2.479703 4.891963 4.857302 1.774825 38 H 8.616313 4.034446 2.553445 3.474544 3.463093 39 H 10.468856 4.281078 4.507417 4.623636 3.497849 40 H 13.900835 4.514715 6.141009 4.682631 6.493137 41 H 12.953338 5.773587 6.576040 6.170917 5.545569 42 H 11.793776 4.750620 3.640967 2.545053 6.731809 43 H 6.630675 5.161705 4.657625 5.256090 5.930995 44 H 11.101071 6.907147 4.770756 5.186335 7.115287 45 H 4.585071 6.837367 5.980152 7.034227 6.637958 46 H 4.601958 5.569610 4.236590 5.782510 3.917373 47 H 2.672987 8.953388 7.704763 9.042244 8.149790 48 H 2.675109 8.045876 6.467061 8.129044 6.150890 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805641 0.000000 39 H 3.106223 4.656197 2.418277 0.000000 40 H 5.015884 6.213978 6.027255 4.947688 0.000000 41 H 4.496414 6.265197 4.757433 2.498573 4.295687 42 H 6.249202 7.040898 4.525801 5.268864 4.283331 43 H 6.834168 5.632798 6.630858 8.308562 9.340945 44 H 7.179361 8.307599 3.721487 4.599617 6.795821 45 H 7.954337 6.668989 7.476454 9.284422 11.194587 46 H 5.593541 5.068731 4.187141 5.924880 9.419213 47 H 9.702679 8.500464 8.802340 10.710318 13.280699 48 H 7.897263 7.324919 6.270207 7.989296 11.843339 41 42 43 44 45 41 H 0.000000 42 H 6.057141 0.000000 43 H 10.454120 7.573237 0.000000 44 H 5.576977 4.162659 9.346165 0.000000 45 H 11.632317 9.326088 2.300792 10.309565 0.000000 46 H 8.412652 7.795600 4.762604 7.313075 4.292191 47 H 13.167655 11.193233 4.724827 11.460985 2.458079 48 H 10.446760 9.977190 6.318508 8.879819 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832808 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775333402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353498191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000005 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 813 241. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 -0.000001374 -0.000000860 2 9 0.000000027 -0.000001070 -0.000000430 3 9 -0.000000080 0.000000703 -0.000000390 4 8 0.000000032 0.000000714 0.000000171 5 7 0.000000074 -0.000000461 0.000001371 6 7 -0.000000078 -0.000000109 -0.000000586 7 7 -0.000000239 0.000000281 0.000001601 8 7 0.000000021 -0.000000551 0.000001899 9 7 0.000000036 0.000000944 0.000000492 10 6 -0.000000020 -0.000000000 0.000000043 11 6 -0.000000012 -0.000000175 -0.000000765 12 6 -0.000000046 -0.000000641 0.000000535 13 6 -0.000000012 0.000000279 -0.000000226 14 6 -0.000000013 0.000000526 -0.000001335 15 6 0.000000200 -0.000000518 -0.000000791 16 6 0.000000002 -0.000000211 -0.000000314 17 6 -0.000000039 0.000000872 -0.000000086 18 6 -0.000000063 -0.000000559 -0.000000591 19 6 -0.000000068 -0.000000171 -0.000000451 20 6 -0.000000032 0.000001153 -0.000000110 21 6 0.000000106 -0.000000850 0.000001646 22 6 0.000000033 -0.000001448 -0.000000592 23 6 0.000000115 0.000000618 -0.000000257 24 6 -0.000000027 -0.000000237 -0.000000316 25 6 0.000000113 0.000000567 0.000001880 26 6 0.000000088 -0.000000739 -0.000000367 27 6 -0.000000013 0.000000472 -0.000000094 28 6 0.000000061 -0.000000234 -0.000000374 29 6 0.000000190 0.000000714 0.000000310 30 6 0.000000160 0.000000376 0.000000054 31 6 -0.000000421 0.000000504 0.000000499 32 1 -0.000000031 -0.000000592 -0.000001027 33 1 -0.000000006 -0.000000557 0.000000612 34 1 0.000000090 -0.000001104 0.000000313 35 1 -0.000000040 0.000000908 -0.000001127 36 1 -0.000000022 0.000000724 -0.000001386 37 1 0.000000005 0.000000312 -0.000001856 38 1 -0.000000015 0.000000743 0.000000697 39 1 -0.000000021 0.000001341 0.000000110 40 1 0.000000025 -0.000000565 -0.000000512 41 1 -0.000000038 0.000001676 -0.000000039 42 1 0.000000037 -0.000001208 0.000001243 43 1 0.000000055 -0.000001799 -0.000000668 44 1 -0.000000047 0.000000669 0.000002455 45 1 0.000000035 -0.000001211 -0.000000661 46 1 -0.000000030 0.000000714 0.000000067 47 1 -0.000000028 -0.000000697 -0.000000267 48 1 -0.000000072 0.000001269 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002455 RMS 0.000000706 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 0.000000061 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 25 26 34 57 DE= -6.59D-11 DEPred=-1.34D-10 R= 4.91D-01 Trust test= 4.91D-01 RLast= 3.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00000 0.00142 0.00286 0.00355 0.00468 Eigenvalues --- 0.00630 0.00914 0.01175 0.01510 0.01560 Eigenvalues --- 0.01661 0.01814 0.01894 0.02004 0.02107 Eigenvalues --- 0.02123 0.02150 0.02175 0.02180 0.02203 Eigenvalues --- 0.02212 0.02216 0.02223 0.02249 0.02273 Eigenvalues --- 0.02281 0.02285 0.02314 0.02329 0.02476 Eigenvalues --- 0.02512 0.02841 0.03129 0.03867 0.04389 Eigenvalues --- 0.04843 0.05032 0.05151 0.05552 0.05641 Eigenvalues --- 0.05688 0.05905 0.06355 0.06781 0.07595 Eigenvalues --- 0.07745 0.08095 0.08861 0.09330 0.12272 Eigenvalues --- 0.13979 0.15172 0.15520 0.15823 0.15909 Eigenvalues --- 0.15975 0.15994 0.16001 0.16005 0.16012 Eigenvalues --- 0.16029 0.16051 0.16115 0.16361 0.17036 Eigenvalues --- 0.17537 0.18888 0.21605 0.21720 0.22094 Eigenvalues --- 0.22501 0.22898 0.23023 0.23445 0.23759 Eigenvalues --- 0.24199 0.24247 0.24649 0.24788 0.24983 Eigenvalues --- 0.25249 0.25816 0.25901 0.26885 0.27100 Eigenvalues --- 0.27967 0.28232 0.29554 0.31064 0.31211 Eigenvalues --- 0.31775 0.32933 0.33015 0.33620 0.34215 Eigenvalues --- 0.34515 0.34555 0.34731 0.34851 0.34981 Eigenvalues --- 0.35355 0.35446 0.35491 0.35499 0.35632 Eigenvalues --- 0.35664 0.35803 0.35850 0.36149 0.36406 Eigenvalues --- 0.36792 0.38254 0.41012 0.41293 0.42161 Eigenvalues --- 0.42967 0.43367 0.44458 0.45423 0.45942 Eigenvalues --- 0.46380 0.46634 0.47098 0.47411 0.47559 Eigenvalues --- 0.47933 0.48523 0.49696 0.50151 0.51497 Eigenvalues --- 0.52915 0.53596 0.54968 0.56452 0.61359 Eigenvalues --- 0.61482 0.64882 1.27590 Eigenvalue 1 is 4.54D-07 Eigenvector: D92 D91 D90 D89 D67 1 0.29568 0.28598 0.24635 0.23666 0.20947 D68 D63 D64 D65 D66 1 0.20877 0.19927 0.19856 0.19446 0.19376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.62603622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68076 0.31924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.137563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749464 -1.719745 2.594766 2 9 0 -3.548509 -0.954824 1.778534 3 9 0 -6.994533 -0.945064 -1.382994 4 8 0 -0.814689 0.222570 -1.278028 5 7 0 -2.097931 2.014389 0.698568 6 7 0 1.549805 -1.063092 0.252820 7 7 0 -1.832655 2.723069 -0.422928 8 7 0 -3.638107 3.568453 0.633363 9 7 0 8.612127 1.019750 -1.665169 10 6 0 -1.509661 -0.228793 -0.144024 11 6 0 -0.881550 -1.592058 0.276937 12 6 0 -1.347324 0.810982 0.992389 13 6 0 -2.997372 -0.431839 -0.467391 14 6 0 -0.813245 -2.562920 -0.906222 15 6 0 0.483069 -1.423747 0.893571 16 6 0 -3.942581 -0.781193 0.494762 17 6 0 -3.470303 -0.266430 -1.769009 18 6 0 2.649739 -0.992372 1.080793 19 6 0 -5.287168 -0.959078 0.221187 20 6 0 -4.810815 -0.435687 -2.096705 21 6 0 -3.181638 2.524972 1.303388 22 6 0 2.404312 -1.311122 2.387665 23 6 0 -5.698476 -0.778901 -1.090273 24 6 0 3.943152 -0.575764 0.505416 25 6 0 -2.782823 3.642505 -0.414606 26 6 0 5.141582 -0.713999 1.215383 27 6 0 3.975146 -0.026203 -0.781518 28 6 0 6.343817 -0.303500 0.662315 29 6 0 5.172780 0.385685 -1.344615 30 6 0 6.363271 0.250410 -0.622600 31 6 0 7.607135 0.675871 -1.200129 32 1 0 -1.539517 -2.010871 1.044107 33 1 0 -0.290312 1.069770 1.080932 34 1 0 -1.705011 0.422727 1.945132 35 1 0 -0.146086 -2.170511 -1.674218 36 1 0 -1.805668 -2.709221 -1.339286 37 1 0 -0.434488 -3.531959 -0.572723 38 1 0 -0.993013 1.173765 -1.371711 39 1 0 -2.753558 -0.004806 -2.537704 40 1 0 -5.985374 -1.226395 1.003863 41 1 0 -5.166829 -0.304951 -3.111213 42 1 0 -3.589780 2.111657 2.214372 43 1 0 3.087518 -1.316087 3.223782 44 1 0 -2.853442 4.391696 -1.189592 45 1 0 5.144383 -1.157964 2.204981 46 1 0 3.046678 0.073382 -1.331447 47 1 0 7.268797 -0.414925 1.216593 48 1 0 5.191281 0.813184 -2.340741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441160 0.000000 3 F 8.740262 4.676584 0.000000 4 O 4.606266 4.266450 6.290060 0.000000 5 N 5.064285 3.476598 6.088347 2.960450 0.000000 6 N 2.560556 5.322812 8.700318 3.096329 4.793283 7 N 5.959229 4.617086 6.404834 2.831951 1.352905 8 N 7.145832 4.666849 5.975209 4.777033 2.188951 9 N 9.352719 12.792149 15.732385 9.468380 11.012806 10 C 3.850656 2.894866 5.668502 1.404521 2.467365 11 C 2.837047 3.126264 6.367302 2.390661 3.829336 12 C 3.656325 2.929387 6.373155 2.405145 1.448424 13 C 5.007423 2.370958 4.132677 2.418572 2.855256 14 C 3.925547 4.156387 6.407268 2.810195 5.017722 15 C 1.747182 4.154114 7.831118 3.018340 4.303530 16 C 5.225531 1.354072 3.587092 3.732832 3.355526 17 C 6.241882 3.614563 3.609674 2.744535 3.629666 18 C 2.536185 6.237510 9.954118 4.363758 5.632680 19 C 6.530958 2.334156 2.342795 4.862819 4.386415 20 C 7.387517 4.108577 2.353183 4.131896 4.601757 21 C 5.927802 3.531196 5.813430 4.191326 1.341984 22 C 1.717087 5.994503 10.133615 5.113852 5.846561 23 C 7.486029 3.589340 1.339051 4.988946 4.895544 24 C 3.984184 7.608515 11.105648 5.143448 6.575781 25 C 7.091339 5.150881 6.302544 4.039184 2.087820 26 C 4.712210 8.711648 12.413309 6.524678 7.753822 27 C 4.967132 8.001349 11.024515 4.821921 6.575480 28 C 6.085795 9.976386 13.509495 7.435447 8.754258 29 C 6.286278 9.360123 12.239929 5.990060 7.725964 30 C 6.763711 10.269441 13.432732 7.207875 8.743515 31 C 8.195600 11.661045 14.692500 8.434374 9.979228 32 H 2.780059 2.385511 6.064978 3.302415 4.078473 33 H 3.339793 3.898907 7.421392 2.560744 2.075089 34 H 3.322147 2.307355 6.397368 3.349850 2.059538 35 H 4.385136 4.997586 6.963314 2.516114 5.191647 36 H 4.794217 3.979472 5.480737 3.095350 5.152743 37 H 3.836515 4.676233 7.098081 3.839074 5.928339 38 H 5.209757 4.580993 6.364574 0.972290 2.492700 39 H 6.446272 4.490477 4.494809 2.323295 3.870459 40 H 6.937752 2.571416 2.606653 5.834597 5.070316 41 H 8.340404 5.191427 2.595570 4.751839 5.414047 42 H 5.801153 3.097574 5.820389 4.844237 2.129021 43 H 2.454608 6.801184 11.090888 6.153127 6.660155 44 H 8.040647 6.154524 6.757739 4.641761 3.128503 45 H 4.447791 8.705716 12.659865 7.039017 8.048865 46 H 4.889544 7.363809 10.092859 3.864617 5.861354 47 H 6.789965 10.845338 14.507980 8.483647 9.690486 48 H 7.106665 9.822331 12.349201 6.127793 7.988298 6 7 8 9 10 6 N 0.000000 7 N 5.121786 0.000000 8 N 6.964945 2.256121 0.000000 9 N 7.608765 10.655418 12.721924 0.000000 10 C 3.195915 2.982549 4.421956 10.311320 0.000000 11 C 2.488348 4.473782 5.861443 10.036095 1.558917 12 C 3.528806 2.427909 3.602809 10.310037 1.548845 13 C 4.646935 3.363329 4.198159 11.761048 1.535929 14 C 3.029335 5.405039 6.924154 10.111833 2.552271 15 C 1.295593 4.928674 6.478724 8.865631 2.544698 16 C 5.504935 4.192111 4.362492 12.865823 2.575324 17 C 5.470279 3.664823 4.528342 12.151138 2.546784 18 C 1.378548 6.013114 7.780638 6.865785 4.402708 19 C 6.837838 5.089867 4.836097 14.165610 3.864745 20 C 6.809655 4.652817 4.986147 13.508512 3.841014 21 C 6.030294 2.199810 1.321420 12.254424 3.531817 22 C 2.312847 6.490456 7.962327 7.771447 4.785402 23 C 7.377144 5.258680 5.110336 14.434646 4.329455 24 C 2.455484 6.715956 8.640972 5.390402 5.502302 25 C 6.431156 1.322215 1.354708 11.759576 4.084251 26 C 3.734870 7.945910 9.785759 4.831992 6.806060 27 C 2.833244 6.435654 8.537275 4.834920 5.525446 28 C 4.871059 8.785930 10.706618 3.509046 7.895117 29 C 4.216242 7.442378 9.574661 3.511965 6.817186 30 C 5.065679 8.563126 10.611994 2.595416 7.902008 31 C 6.467325 9.690443 11.755177 1.159536 9.222241 32 H 3.326911 4.964706 5.975085 10.935297 2.142043 33 H 2.936137 2.715477 4.201365 9.316491 2.161850 34 H 3.957955 3.303873 3.918315 10.946874 2.197092 35 H 2.795693 5.325163 7.103157 9.321167 2.823313 36 H 4.062480 5.509103 6.830693 11.069863 2.769259 37 H 3.273262 6.411137 7.882491 10.185908 3.500097 38 H 3.756136 2.001382 4.092845 9.610855 1.934247 39 H 5.236977 3.572343 4.858629 11.445079 2.706871 40 H 7.574276 5.905851 5.351402 15.008529 4.727035 41 H 7.550144 5.245235 5.600188 13.917812 4.710083 42 H 6.351539 3.227485 2.150390 12.850277 3.920029 43 H 3.354874 7.336306 8.706494 7.738170 5.801584 44 H 7.157084 2.100975 2.148626 11.960579 4.924214 45 H 4.091567 8.405200 10.096590 5.634336 7.117407 46 H 2.458069 5.626201 7.795021 5.655193 4.718210 47 H 5.835739 9.765831 11.626178 3.488177 8.885226 48 H 4.848434 7.527372 9.715703 3.493030 7.128387 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529470 0.000000 14 C 1.532027 3.908091 3.082936 0.000000 15 C 1.506901 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085127 1.393272 3.863943 4.489800 17 C 3.555957 3.645981 1.394717 3.616383 4.904882 18 C 3.670941 4.385934 5.882256 4.290351 2.217115 19 C 4.451207 4.387509 2.448527 4.884603 5.827834 20 C 4.733973 4.805461 2.437880 4.682194 6.159807 21 C 4.826380 2.529662 3.451426 6.031443 5.402815 22 C 3.915480 4.530441 6.172737 4.771726 2.436427 23 C 5.072797 5.079147 2.793635 5.204045 6.524030 24 C 4.935869 5.490842 7.009846 5.344607 3.583562 25 C 5.611926 3.472436 4.080330 6.529029 6.168005 26 C 6.158716 6.669423 8.315884 6.586325 4.723246 27 C 5.211499 5.672417 6.991368 5.420256 4.117482 28 C 7.349477 7.778475 9.410129 7.667387 5.971331 29 C 6.572352 6.939325 8.257679 6.687223 5.502446 30 C 7.529361 7.897830 9.386757 7.713472 6.299076 31 C 8.909713 9.219963 10.687352 9.026569 7.716494 32 H 1.094018 2.828863 2.627415 2.153141 2.111452 33 H 2.842762 1.091827 3.461258 4.173569 2.617413 34 H 2.742320 1.089221 2.867185 4.223690 3.050073 35 H 2.163913 4.176489 3.550949 1.090368 2.747186 36 H 2.171227 4.247189 2.714191 1.092635 3.446216 37 H 2.164487 4.705739 4.023707 1.092572 2.726992 38 H 3.221838 2.417875 2.722722 3.769856 3.749319 39 H 3.734432 3.886458 2.127909 3.601457 4.925728 40 H 5.168284 5.065821 3.424042 5.673239 6.472393 41 H 5.612470 5.716071 3.422344 5.377183 7.015079 42 H 4.980528 2.865938 3.743283 6.268885 5.552629 43 H 4.951116 5.401052 7.171649 5.816140 3.496374 44 H 6.468723 4.455440 4.879424 7.253233 7.020773 45 H 6.341739 6.891255 8.599826 6.866354 4.849566 46 H 4.559777 5.025089 6.126368 4.693603 3.710012 47 H 8.288350 8.705783 10.403380 8.627840 6.867909 48 H 7.036810 7.339149 8.491970 7.036352 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621686 6.789940 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754798 1.390326 8.128116 2.423525 0.000000 21 C 3.487641 4.161115 6.813679 4.212247 4.793784 22 C 6.644318 7.271893 1.367388 7.998527 8.540142 23 C 2.365483 2.384967 8.628546 1.386205 1.385151 24 C 7.888416 7.760671 1.475648 9.242647 9.133598 25 C 4.662735 4.193663 7.295960 5.277362 4.855293 26 C 9.112949 9.125321 2.510953 10.478899 10.492741 27 C 8.055390 7.514490 2.481610 9.363019 8.893285 28 C 10.298847 10.110868 3.780989 11.657795 11.491540 29 C 9.372018 8.678032 3.761300 10.661643 10.045520 30 C 10.417452 9.913655 4.270407 11.743405 11.291764 31 C 11.763997 11.131989 5.706260 13.075023 12.499796 32 H 2.754742 3.832053 4.311445 3.978486 4.800760 33 H 4.136270 4.474364 3.591146 5.461131 5.727018 34 H 2.925699 4.169657 4.659768 4.208708 5.169076 35 H 4.587815 3.832091 4.098139 5.611671 4.994778 36 H 3.412832 2.987123 5.353037 4.197490 3.843638 37 H 4.583989 4.616379 4.323896 5.549641 5.573299 38 H 4.000692 2.892918 4.896588 5.052338 4.206135 39 H 3.348493 1.083079 6.577570 3.865397 2.147661 40 H 2.151835 3.864705 8.638627 1.082374 3.408568 41 H 3.837792 2.163607 8.896303 3.398124 1.083080 42 H 3.383801 4.640786 7.060566 4.035260 5.154151 43 H 7.560156 8.308716 2.211072 8.903842 9.563805 44 H 5.548158 4.734382 8.026695 6.045172 5.287513 45 H 9.254173 9.528916 2.741253 10.620370 10.868862 46 H 7.274275 6.540487 2.666889 8.539885 7.911067 47 H 11.240560 11.147383 4.656992 12.607109 12.525790 48 H 9.695852 8.747312 4.628862 10.931709 10.082716 21 22 23 24 25 21 C 0.000000 22 C 6.862515 0.000000 23 C 4.793712 8.833714 0.000000 24 C 7.811143 2.540008 9.774891 0.000000 25 C 2.087926 7.700488 5.339138 7.992432 0.000000 26 C 8.931667 3.037013 11.082740 1.399785 9.188699 27 C 7.878761 3.763277 9.707773 1.399728 7.698324 28 C 9.957184 4.417220 12.178440 2.421144 10.001313 29 C 9.021351 4.947068 10.936415 2.420534 8.646584 30 C 9.999418 5.212814 12.114617 2.794988 9.757080 31 C 11.228730 6.624935 13.385355 4.230868 10.833706 32 H 4.830907 4.224759 4.834280 5.692924 5.969448 33 H 3.244513 3.825859 6.113915 4.578343 3.881779 34 H 2.647961 4.482031 5.158039 5.913672 4.134853 35 H 6.334688 4.872574 5.753834 4.900601 6.506163 36 H 6.022773 5.793857 4.352253 6.403397 6.492634 37 H 6.910357 4.664204 5.962949 5.391215 7.550669 38 H 3.711064 5.643526 5.102304 5.563289 3.195958 39 H 4.619201 7.250472 3.371472 7.377838 4.220342 40 H 4.692911 8.503465 2.160548 9.962299 5.997881 41 H 5.606973 9.411281 2.142772 9.805360 5.342058 42 H 1.080417 6.904678 4.870586 8.178497 3.147411 43 H 7.598945 1.079762 9.802721 2.944435 8.502141 44 H 3.131664 8.541831 5.902471 8.587339 1.080221 45 H 9.148744 2.750422 11.338871 2.161119 9.630542 46 H 7.193370 4.020109 8.789896 2.144556 6.896544 47 H 10.856432 5.083088 13.175898 3.404637 10.961688 48 H 9.290622 5.885379 11.076336 3.404058 8.677637 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408483 2.409338 1.399357 1.398883 0.000000 31 C 3.720939 3.722833 2.454350 2.455844 1.435880 32 H 6.807959 6.138675 8.075137 7.516942 8.387215 33 H 5.718862 4.781633 6.787693 6.016364 6.916903 34 H 6.978576 6.316672 8.182705 7.624160 8.468773 35 H 6.199247 4.730700 7.145905 5.910424 7.024137 36 H 7.666259 6.397460 8.729719 7.633951 8.718063 37 H 6.498521 5.637268 7.608789 6.883691 7.779352 38 H 6.920258 5.144983 7.755556 6.216012 7.451756 39 H 8.770511 6.954143 9.648397 8.025134 9.319299 40 H 11.140756 10.190192 12.368401 11.516013 12.542543 41 H 11.187050 9.438267 12.113401 10.512153 11.808676 42 H 9.231413 8.412722 10.340126 9.613939 10.515506 43 H 2.935192 4.300478 4.264964 5.302320 5.289529 44 H 9.786340 8.143339 10.491139 8.971755 10.120254 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148192 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229706 3.324487 0.000000 34 H 9.832233 2.600314 1.779572 0.000000 35 H 8.272792 3.058827 4.255710 4.717502 0.000000 36 H 10.003952 2.497817 4.736510 4.539453 1.776682 37 H 9.097646 2.479705 4.891959 4.857300 1.774826 38 H 8.616256 4.034446 2.553442 3.474543 3.463087 39 H 10.468829 4.281070 4.507418 4.623641 3.497827 40 H 13.900809 4.514716 6.141013 4.682638 6.493131 41 H 12.953316 5.773580 6.576044 6.170926 5.545549 42 H 11.793693 4.750613 3.640975 2.545059 6.731798 43 H 6.630672 5.161702 4.657666 5.256116 5.930990 44 H 11.100952 6.907146 4.770756 5.186338 7.115279 45 H 4.585070 6.837368 5.980150 7.034224 6.637959 46 H 4.601956 5.569610 4.236492 5.782436 3.917434 47 H 2.672986 8.953390 7.704729 9.042215 8.149808 48 H 2.675108 8.045876 6.466958 8.128961 6.150949 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967246 4.805639 0.000000 39 H 3.106214 4.656183 2.418282 0.000000 40 H 5.015882 6.213983 6.027255 4.947688 0.000000 41 H 4.496403 6.265186 4.757437 2.498575 4.295687 42 H 6.249192 7.040892 4.525796 5.268862 4.283316 43 H 6.834155 5.632767 6.630886 8.308570 9.340956 44 H 7.179364 8.307597 3.721484 4.599632 6.795822 45 H 7.954334 6.668980 7.476451 9.284412 11.194591 46 H 5.593586 5.068793 4.187071 5.924855 9.419186 47 H 9.702691 8.500479 8.802315 10.710301 13.280692 48 H 7.897312 7.324986 6.270129 7.989265 11.843305 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454128 7.573285 0.000000 44 H 5.576996 4.162660 9.346211 0.000000 45 H 11.632310 9.326098 2.300793 10.309561 0.000000 46 H 8.412633 7.795509 4.762604 7.312959 4.292191 47 H 13.167642 11.193206 4.724827 11.460936 2.458079 48 H 10.446736 9.977079 6.318506 8.879665 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832789 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0784370942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0362535510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000002 0.000002 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2059 124. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000001491 -0.000000718 2 9 0.000000152 -0.000000836 -0.000000402 3 9 0.000000104 0.000000800 -0.000000377 4 8 -0.000000115 0.000000733 0.000000308 5 7 -0.000000341 -0.000000190 0.000000792 6 7 -0.000000141 -0.000000350 -0.000000608 7 7 0.000000497 0.000000086 0.000001510 8 7 -0.000000267 -0.000000284 0.000002582 9 7 -0.000000073 0.000000831 0.000000500 10 6 -0.000000022 0.000000160 -0.000000334 11 6 0.000000074 -0.000000294 -0.000000868 12 6 0.000000020 -0.000000615 0.000000484 13 6 0.000000027 0.000000220 0.000000374 14 6 0.000000028 0.000000554 -0.000001265 15 6 -0.000000061 -0.000000414 -0.000000871 16 6 0.000000085 -0.000000311 -0.000000585 17 6 0.000000021 0.000001070 0.000000012 18 6 0.000000155 -0.000000613 -0.000000413 19 6 0.000000051 -0.000000127 -0.000000373 20 6 0.000000040 0.000001147 -0.000000220 21 6 -0.000000159 -0.000000345 0.000001331 22 6 -0.000000156 -0.000001173 -0.000000784 23 6 -0.000000292 0.000000424 -0.000000172 24 6 0.000000081 -0.000000348 -0.000000239 25 6 0.000000018 -0.000000426 0.000002253 26 6 -0.000000174 -0.000000585 -0.000000360 27 6 0.000000007 0.000000258 0.000000095 28 6 0.000000049 -0.000000568 0.000000051 29 6 -0.000000353 0.000000846 -0.000000095 30 6 -0.000000242 0.000000228 0.000000267 31 6 0.000000600 0.000000933 0.000000109 32 1 -0.000000002 -0.000000606 -0.000001021 33 1 -0.000000003 -0.000000664 0.000000681 34 1 -0.000000050 -0.000001039 0.000000322 35 1 -0.000000000 0.000000842 -0.000001111 36 1 0.000000019 0.000000700 -0.000001417 37 1 0.000000007 0.000000277 -0.000001903 38 1 0.000000041 0.000000754 0.000000660 39 1 -0.000000099 0.000001419 -0.000000024 40 1 0.000000035 -0.000000569 -0.000000599 41 1 -0.000000032 0.000001703 -0.000000080 42 1 0.000000127 -0.000001244 0.000001120 43 1 -0.000000009 -0.000001746 -0.000000680 44 1 0.000000007 0.000000630 0.000002526 45 1 0.000000069 -0.000001165 -0.000000676 46 1 -0.000000023 0.000000769 0.000000060 47 1 0.000000065 -0.000000656 -0.000000249 48 1 0.000000017 0.000001276 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002582 RMS 0.000000716 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 0.000000120 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 25 26 34 58 DE= 5.00D-12 DEPred=-8.14D-12 R=-6.15D-01 Trust test=-6.15D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00000 0.00211 0.00274 0.00358 0.00466 Eigenvalues --- 0.00566 0.01000 0.01141 0.01506 0.01592 Eigenvalues --- 0.01674 0.01817 0.01900 0.02002 0.02107 Eigenvalues --- 0.02119 0.02151 0.02174 0.02188 0.02202 Eigenvalues --- 0.02213 0.02215 0.02223 0.02248 0.02274 Eigenvalues --- 0.02281 0.02285 0.02322 0.02337 0.02463 Eigenvalues --- 0.02511 0.02831 0.03018 0.03864 0.04505 Eigenvalues --- 0.04815 0.05077 0.05231 0.05595 0.05654 Eigenvalues --- 0.05681 0.05836 0.06306 0.06783 0.07285 Eigenvalues --- 0.07588 0.08085 0.08445 0.09343 0.12048 Eigenvalues --- 0.13235 0.14793 0.15385 0.15829 0.15867 Eigenvalues --- 0.15958 0.15984 0.16001 0.16003 0.16012 Eigenvalues --- 0.16031 0.16040 0.16082 0.16286 0.17106 Eigenvalues --- 0.17602 0.18742 0.20179 0.21493 0.22052 Eigenvalues --- 0.22484 0.22804 0.23140 0.23395 0.23629 Eigenvalues --- 0.24162 0.24232 0.24722 0.24777 0.24983 Eigenvalues --- 0.25224 0.25727 0.25889 0.26798 0.26898 Eigenvalues --- 0.27704 0.28343 0.29488 0.31011 0.31116 Eigenvalues --- 0.31820 0.32516 0.33224 0.33316 0.34162 Eigenvalues --- 0.34513 0.34556 0.34699 0.34863 0.34966 Eigenvalues --- 0.35377 0.35443 0.35489 0.35505 0.35613 Eigenvalues --- 0.35659 0.35671 0.35818 0.36148 0.36293 Eigenvalues --- 0.36772 0.38302 0.40979 0.41123 0.41818 Eigenvalues --- 0.42582 0.43161 0.44606 0.45371 0.45867 Eigenvalues --- 0.46297 0.46652 0.47049 0.47262 0.47588 Eigenvalues --- 0.47930 0.48370 0.49682 0.49927 0.51336 Eigenvalues --- 0.52761 0.53532 0.54836 0.56211 0.61135 Eigenvalues --- 0.61326 0.65045 1.27457 Eigenvalue 1 is 1.33D-06 Eigenvector: D91 D89 D14 D15 D92 1 -0.30963 -0.30297 -0.30260 -0.29998 -0.29962 D90 D13 D19 D18 D66 1 -0.29295 -0.27796 0.19934 0.16599 0.16390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.88934329D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24368 0.75632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 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0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A58 2.11217 -0.00000 -0.00000 0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 0.00000 -0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 -0.00000 0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 -0.00000 0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 0.00000 2.10063 A71 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 0.00000 2.10593 A73 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0.00000 -3.12309 D61 1.05888 0.00000 0.00001 -0.00000 0.00000 1.05889 D62 -1.03130 -0.00000 0.00001 -0.00000 0.00000 -1.03129 D63 1.92801 -0.00000 -0.00004 0.00001 -0.00003 1.92798 D64 -1.21764 -0.00000 -0.00003 0.00001 -0.00003 -1.21766 D65 -2.17879 -0.00000 -0.00004 0.00001 -0.00003 -2.17882 D66 0.95875 -0.00000 -0.00003 0.00001 -0.00003 0.95872 D67 -0.10686 -0.00000 -0.00003 0.00001 -0.00003 -0.10688 D68 3.03069 -0.00000 -0.00003 0.00001 -0.00003 3.03066 D69 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D70 3.13389 -0.00000 -0.00000 0.00000 -0.00000 3.13389 D71 -3.13979 0.00000 0.00000 -0.00000 0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 -0.00000 0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 -0.00000 0.00000 -3.13606 D74 0.01367 -0.00000 0.00000 -0.00000 0.00000 0.01367 D75 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D76 -3.13073 -0.00000 -0.00000 0.00000 -0.00000 -3.13073 D77 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13821 D78 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D79 0.00311 -0.00000 -0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D84 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D86 -3.12280 0.00000 -0.00000 0.00000 0.00000 -3.12280 D87 3.13061 0.00000 0.00001 -0.00000 0.00000 3.13062 D88 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93452 -0.00000 -0.00000 0.00001 0.00001 -2.93451 D90 0.20896 -0.00000 -0.00000 0.00001 0.00001 0.20897 D91 0.22283 -0.00000 -0.00000 0.00001 0.00001 0.22284 D92 -2.91688 -0.00000 -0.00000 0.00001 0.00001 -2.91687 D93 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D95 -0.00203 0.00000 0.00000 -0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D100 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 -0.00000 0.00000 -0.00000 0.02638 D103 0.01007 -0.00000 -0.00000 0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 -0.00000 0.00000 0.00000 -3.11709 D105 3.13141 0.00000 0.00000 -0.00000 0.00000 3.13141 D106 -0.00903 0.00000 0.00000 -0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D108 3.13440 0.00000 0.00000 -0.00000 0.00000 3.13441 D109 -0.00490 0.00000 0.00000 -0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.833609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719692 2.594773 2 9 0 -3.548507 -0.954843 1.778526 3 9 0 -6.994529 -0.945082 -1.383005 4 8 0 -0.814691 0.222590 -1.278022 5 7 0 -2.097955 2.014388 0.698580 6 7 0 1.549813 -1.063089 0.252817 7 7 0 -1.832684 2.723074 -0.422913 8 7 0 -3.638140 3.568443 0.633386 9 7 0 8.612153 1.019682 -1.665185 10 6 0 -1.509663 -0.228784 -0.144023 11 6 0 -0.881543 -1.592047 0.276932 12 6 0 -1.347338 0.810986 0.992396 13 6 0 -2.997372 -0.431838 -0.467394 14 6 0 -0.813229 -2.562902 -0.906232 15 6 0 0.483073 -1.423729 0.893570 16 6 0 -3.942580 -0.781206 0.494756 17 6 0 -3.470303 -0.266420 -1.769011 18 6 0 2.649743 -0.992352 1.080795 19 6 0 -5.287165 -0.959098 0.221177 20 6 0 -4.810814 -0.435684 -2.096710 21 6 0 -3.181663 2.524962 1.303405 22 6 0 2.404308 -1.311072 2.387672 23 6 0 -5.698474 -0.778913 -1.090281 24 6 0 3.943160 -0.575761 0.505415 25 6 0 -2.782858 3.642504 -0.414585 26 6 0 5.141587 -0.713996 1.215387 27 6 0 3.975160 -0.026217 -0.781526 28 6 0 6.343826 -0.303515 0.662315 29 6 0 5.172798 0.385655 -1.344627 30 6 0 6.363288 0.250378 -0.622608 31 6 0 7.607157 0.675820 -1.200141 32 1 0 -1.539510 -2.010869 1.044099 33 1 0 -0.290329 1.069782 1.080945 34 1 0 -1.705025 0.422723 1.945137 35 1 0 -0.146068 -2.170486 -1.674222 36 1 0 -1.805648 -2.709206 -1.339301 37 1 0 -0.434468 -3.531941 -0.572737 38 1 0 -0.993022 1.173784 -1.371702 39 1 0 -2.753560 -0.004785 -2.537703 40 1 0 -5.985370 -1.226426 1.003851 41 1 0 -5.166827 -0.304941 -3.111216 42 1 0 -3.589800 2.111639 2.214387 43 1 0 3.087509 -1.316019 3.223793 44 1 0 -2.853483 4.391698 -1.189568 45 1 0 5.144383 -1.157948 2.204990 46 1 0 3.046694 0.073369 -1.331458 47 1 0 7.268805 -0.414941 1.216596 48 1 0 5.191304 0.813141 -2.340758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606252 4.266449 6.290062 0.000000 5 N 5.064254 3.476596 6.088340 2.960450 0.000000 6 N 2.560557 5.322816 8.700322 3.096338 4.793306 7 N 5.959200 4.617083 6.404825 2.831950 1.352905 8 N 7.145798 4.666851 5.975205 4.777036 2.188951 9 N 9.352720 12.792167 15.732400 9.468401 11.012867 10 C 3.850641 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367303 2.390661 3.829337 12 C 3.656296 2.929385 6.373151 2.405145 1.448424 13 C 5.007412 2.370958 4.132677 2.418573 2.855252 14 C 3.925561 4.156384 6.407271 2.810196 5.017722 15 C 1.747183 4.154111 7.831118 3.018338 4.303531 16 C 5.225519 1.354072 3.587092 3.732832 3.355522 17 C 6.241874 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237510 9.954120 4.363759 5.632691 19 C 6.530948 2.334156 2.342795 4.862820 4.386410 20 C 7.387511 4.108576 2.353183 4.131898 4.601750 21 C 5.927768 3.531198 5.813428 4.191329 1.341984 22 C 1.717087 5.994494 10.133611 5.113842 5.846545 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608521 11.105654 5.143457 6.575808 25 C 7.091307 5.150879 6.302535 4.039185 2.087819 26 C 4.712210 8.711651 12.413313 6.524686 7.753847 27 C 4.967132 8.001361 11.024526 4.821938 6.575524 28 C 6.085795 9.976393 13.509502 7.435459 8.754294 29 C 6.286278 9.360138 12.239942 5.990079 7.726016 30 C 6.763711 10.269454 13.432743 7.207892 8.743563 31 C 8.195601 11.661061 14.692514 8.434393 9.979283 32 H 2.780063 2.385507 6.064978 3.302415 4.078473 33 H 3.339760 3.898904 7.421389 2.560744 2.075090 34 H 3.322117 2.307352 6.397364 3.349850 2.059538 35 H 4.385146 4.997585 6.963321 2.516117 5.191650 36 H 4.794230 3.979472 5.480741 3.095349 5.152742 37 H 3.836541 4.676229 7.098082 3.839076 5.928339 38 H 5.209737 4.580993 6.364574 0.972290 2.492701 39 H 6.446267 4.490478 4.494808 2.323298 3.870453 40 H 6.937742 2.571416 2.606653 5.834597 5.070312 41 H 8.340400 5.191427 2.595570 4.751840 5.414038 42 H 5.801117 3.097578 5.820391 4.844239 2.129021 43 H 2.454608 6.801173 11.090882 6.153114 6.660132 44 H 8.040616 6.154522 6.757728 4.641762 3.128502 45 H 4.447791 8.705714 12.659865 7.039021 8.048879 46 H 4.889544 7.363823 10.092871 3.864636 5.861401 47 H 6.789965 10.845344 14.507986 8.483658 9.690520 48 H 7.106666 9.822351 12.349217 6.127816 7.988359 6 7 8 9 10 6 N 0.000000 7 N 5.121809 0.000000 8 N 6.964967 2.256122 0.000000 9 N 7.608766 10.655487 12.722000 0.000000 10 C 3.195925 2.982548 4.421958 10.311341 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558918 12 C 3.528827 2.427909 3.602809 10.310080 1.548845 13 C 4.646942 3.363323 4.198160 11.761066 1.535929 14 C 3.029323 5.405038 6.924157 10.111811 2.552272 15 C 1.295592 4.928675 6.478725 8.865632 2.544698 16 C 5.504940 4.192106 4.362493 12.865840 2.575323 17 C 5.470286 3.664812 4.528339 12.151155 2.546784 18 C 1.378549 6.013126 7.780649 6.865786 4.402712 19 C 6.837842 5.089861 4.836096 14.165626 3.864744 20 C 6.809661 4.652806 4.986143 13.508528 3.841014 21 C 6.030315 2.199810 1.321419 12.254488 3.531819 22 C 2.312848 6.490441 7.962309 7.771448 4.785394 23 C 7.377149 5.258671 5.110334 14.434663 4.329455 24 C 2.455485 6.715987 8.641001 5.390402 5.502312 25 C 6.431179 1.322215 1.354708 11.759654 4.084250 26 C 3.734870 7.945939 9.785787 4.831993 6.806068 27 C 2.833246 6.435702 8.537324 4.834920 5.525462 28 C 4.871058 8.785971 10.706659 3.509047 7.895129 29 C 4.216244 7.442437 9.574723 3.511966 6.817205 30 C 5.065679 8.563180 10.612051 2.595417 7.902025 31 C 6.467326 9.690507 11.755245 1.159536 9.222261 32 H 3.326909 4.964705 5.975086 10.935296 2.142043 33 H 2.936163 2.715479 4.201364 9.316540 2.161850 34 H 3.957973 3.303872 3.918313 10.946914 2.197092 35 H 2.795679 5.325165 7.103163 9.321142 2.823315 36 H 4.062470 5.509098 6.830695 11.069841 2.769258 37 H 3.273246 6.411136 7.882493 10.185876 3.500098 38 H 3.756151 2.001382 4.092849 9.610893 1.934247 39 H 5.236987 3.572333 4.858626 11.445097 2.706873 40 H 7.574280 5.905845 5.351402 15.008545 4.727035 41 H 7.550150 5.245222 5.600182 13.917827 4.710083 42 H 6.351556 3.227485 2.150390 12.850334 3.920031 43 H 3.354874 7.336283 8.706465 7.738171 5.801574 44 H 7.157107 2.100975 2.148626 11.960665 4.924213 45 H 4.091566 8.405217 10.096604 5.634337 7.117411 46 H 2.458072 5.626253 7.795072 5.655193 4.718229 47 H 5.835738 9.765871 11.626217 3.488178 8.885237 48 H 4.848436 7.527442 9.715776 3.493030 7.128410 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863942 4.489798 17 C 3.555960 3.645978 1.394717 3.616388 4.904883 18 C 3.670941 4.385943 5.882259 4.290346 2.217115 19 C 4.451206 4.387506 2.448527 4.884603 5.827833 20 C 4.733975 4.805458 2.437880 4.682199 6.159809 21 C 4.826382 2.529662 3.451428 6.031446 5.402816 22 C 3.915480 4.530428 6.172730 4.771732 2.436427 23 C 5.072798 5.079144 2.793636 5.204048 6.524030 24 C 4.935869 5.490864 7.009854 5.344596 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168006 26 C 6.158715 6.669441 8.315890 6.586315 4.723245 27 C 5.211500 5.672451 6.991382 5.420239 4.117483 28 C 7.349476 7.778501 9.410138 7.667373 5.971331 29 C 6.572352 6.939364 8.257695 6.687204 5.502447 30 C 7.529361 7.897865 9.386771 7.713454 6.299076 31 C 8.909713 9.220004 10.687369 9.026549 7.716495 32 H 1.094018 2.828863 2.627415 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173571 2.617414 34 H 2.742322 1.089220 2.867183 4.223691 3.050074 35 H 2.163913 4.176492 3.550953 1.090368 2.747184 36 H 2.171226 4.247189 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726993 38 H 3.221839 2.417875 2.722722 3.769856 3.749318 39 H 3.734437 3.886457 2.127910 3.601465 4.925731 40 H 5.168282 5.065818 3.424042 5.673239 6.472391 41 H 5.612473 5.716067 3.422344 5.377189 7.015081 42 H 4.980530 2.865937 3.743286 6.268887 5.552628 43 H 4.951117 5.401033 7.171640 5.816148 3.496374 44 H 6.468723 4.455439 4.879420 7.253233 7.020773 45 H 6.341737 6.891265 8.599828 6.866348 4.849565 46 H 4.559778 5.025126 6.126384 4.693586 3.710014 47 H 8.288349 8.705808 10.403389 8.627827 6.867908 48 H 7.036811 7.339194 8.491990 7.036331 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789943 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487643 4.161114 6.813688 4.212248 4.793781 22 C 6.644311 7.271889 1.367388 7.998521 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888422 7.760679 1.475648 9.242653 9.133605 25 C 4.662731 4.193655 7.295972 5.277356 4.855283 26 C 9.112953 9.125328 2.510953 10.478903 10.492747 27 C 8.055403 7.514503 2.481610 9.363031 8.893296 28 C 10.298855 10.110878 3.780989 11.657802 11.491549 29 C 9.372033 8.678047 3.761301 10.661658 10.045534 30 C 10.417465 9.913669 4.270407 11.743418 11.291776 31 C 11.764013 11.132005 5.706261 13.075039 12.499811 32 H 2.754740 3.832056 4.311445 3.978485 4.800762 33 H 4.136268 4.474363 3.591158 5.461129 5.727015 34 H 2.925697 4.169654 4.659777 4.208705 5.169073 35 H 4.587817 3.832100 4.098131 5.611674 4.994786 36 H 3.412832 2.987127 5.353033 4.197491 3.843643 37 H 4.583986 4.616383 4.323891 5.549639 5.573303 38 H 4.000692 2.892916 4.896593 5.052338 4.206134 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383805 4.640787 7.060572 4.035265 5.154153 43 H 7.560147 8.308709 2.211072 8.903834 9.563799 44 H 5.548154 4.734373 8.026707 6.045166 5.287501 45 H 9.254173 9.528920 2.741253 10.620369 10.868865 46 H 7.274290 6.540501 2.666888 8.539899 7.911080 47 H 11.240567 11.147392 4.656993 12.607115 12.525798 48 H 9.695871 8.747331 4.628862 10.931728 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793711 8.833709 0.000000 24 C 7.811169 2.540008 9.774897 0.000000 25 C 2.087925 7.700471 5.339130 7.992463 0.000000 26 C 8.931690 3.037014 11.082745 1.399785 9.188729 27 C 7.878805 3.763276 9.707784 1.399728 7.698375 28 C 9.957220 4.417221 12.178448 2.421144 10.001357 29 C 9.021404 4.947068 10.936429 2.420534 8.646648 30 C 9.999467 5.212814 12.114629 2.794988 9.757140 31 C 11.228789 6.624936 13.385370 4.230868 10.833777 32 H 4.830908 4.224761 4.834281 5.692924 5.969447 33 H 3.244511 3.825842 6.113913 4.578370 3.881779 34 H 2.647959 4.482020 5.158035 5.913692 4.134851 35 H 6.334693 4.872576 5.753840 4.900587 6.506167 36 H 6.022776 5.793862 4.352256 6.403387 6.492631 37 H 6.910359 4.664218 5.962950 5.391200 7.550670 38 H 3.711067 5.643514 5.102303 5.563305 3.195960 39 H 4.619199 7.250470 3.371472 7.377848 4.220333 40 H 4.692912 8.503459 2.160548 9.962304 5.997876 41 H 5.606970 9.411278 2.142773 9.805367 5.342046 42 H 1.080417 6.904658 4.870589 8.178519 3.147410 43 H 7.598918 1.079762 9.802715 2.944435 8.502115 44 H 3.131663 8.541815 5.902461 8.587372 1.080221 45 H 9.148755 2.750424 11.338872 2.161119 9.630559 46 H 7.193416 4.020108 8.789910 2.144556 6.896597 47 H 10.856465 5.083090 13.175905 3.404637 10.961730 48 H 9.290685 5.885379 11.076353 3.404059 8.677713 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807957 6.138675 8.075135 7.516942 8.387214 33 H 5.718885 4.781674 6.787725 6.016410 6.916945 34 H 6.978593 6.316703 8.182730 7.624197 8.468806 35 H 6.199234 4.730679 7.145888 5.910400 7.024115 36 H 7.666249 6.397444 8.729705 7.633932 8.718045 37 H 6.498507 5.637244 7.608769 6.883662 7.779326 38 H 6.920273 5.145012 7.755578 6.216046 7.451786 39 H 8.770520 6.954157 9.648409 8.025150 9.319314 40 H 11.140759 10.190203 12.368407 11.516027 12.542554 41 H 11.187056 9.438277 12.113409 10.512165 11.808688 42 H 9.231432 8.412761 10.340156 9.613986 10.515549 43 H 2.935194 4.300476 4.264966 5.302318 5.289529 44 H 9.786371 8.143392 10.491187 8.971824 10.120318 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229753 3.324488 0.000000 34 H 9.832271 2.600315 1.779572 0.000000 35 H 8.272769 3.058828 4.255713 4.717504 0.000000 36 H 10.003932 2.497818 4.736511 4.539453 1.776682 37 H 9.097616 2.479704 4.891962 4.857301 1.774825 38 H 8.616291 4.034446 2.553442 3.474544 3.463091 39 H 10.468847 4.281074 4.507418 4.623640 3.497839 40 H 13.900824 4.514714 6.141010 4.682635 6.493133 41 H 12.953330 5.773583 6.576041 6.170922 5.545560 42 H 11.793744 4.750615 3.640970 2.545056 6.731803 43 H 6.630673 5.161704 4.657643 5.256099 5.930994 44 H 11.101029 6.907145 4.770756 5.186336 7.115283 45 H 4.585071 6.837365 5.980163 7.034233 6.637951 46 H 4.601957 5.569612 4.236537 5.782469 3.917411 47 H 2.672986 8.953388 7.704758 9.042238 8.149792 48 H 2.675109 8.045878 6.467010 8.129002 6.150923 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805640 0.000000 39 H 3.106220 4.656191 2.418280 0.000000 40 H 5.015882 6.213980 6.027255 4.947688 0.000000 41 H 4.496409 6.265192 4.757435 2.498573 4.295687 42 H 6.249196 7.040893 4.525799 5.268862 4.283320 43 H 6.834163 5.632785 6.630869 8.308566 9.340948 44 H 7.179361 8.307597 3.721486 4.599621 6.795816 45 H 7.954328 6.668972 7.476459 9.284419 11.194589 46 H 5.593569 5.068768 4.187104 5.924870 9.419199 47 H 9.702678 8.500460 8.802336 10.710312 13.280697 48 H 7.897291 7.324954 6.270170 7.989284 11.843323 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454123 7.573255 0.000000 44 H 5.576981 4.162660 9.346185 0.000000 45 H 11.632314 9.326105 2.300799 10.309581 0.000000 46 H 8.412645 7.795550 4.762601 7.313015 4.292191 47 H 13.167650 11.193234 4.724829 11.460982 2.458079 48 H 10.446751 9.977135 6.318505 8.879747 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629478 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0780836054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359000612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3144. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2394 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3144. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000001583 -0.000000874 2 9 0.000000022 -0.000000967 -0.000000347 3 9 -0.000000060 0.000000745 -0.000000374 4 8 -0.000000048 0.000000687 0.000000175 5 7 0.000000258 -0.000000439 0.000000933 6 7 -0.000000019 -0.000000021 -0.000000376 7 7 -0.000000219 0.000000173 0.000001790 8 7 -0.000000047 -0.000000012 0.000001852 9 7 -0.000000109 0.000000962 0.000000548 10 6 -0.000000017 0.000000078 -0.000000066 11 6 0.000000012 -0.000000142 -0.000000763 12 6 -0.000000016 -0.000000409 0.000000494 13 6 -0.000000008 0.000000230 -0.000000226 14 6 -0.000000013 0.000000468 -0.000001325 15 6 0.000000031 -0.000000444 -0.000000850 16 6 0.000000058 -0.000000290 -0.000000381 17 6 -0.000000039 0.000000934 -0.000000027 18 6 -0.000000003 -0.000000601 -0.000000516 19 6 -0.000000065 -0.000000106 -0.000000392 20 6 0.000000014 0.000001106 -0.000000092 21 6 0.000000131 -0.000000859 0.000001456 22 6 0.000000117 -0.000001347 -0.000000818 23 6 0.000000069 0.000000611 -0.000000365 24 6 -0.000000109 -0.000000309 -0.000000357 25 6 0.000000020 0.000000093 0.000002117 26 6 0.000000034 -0.000000698 -0.000000412 27 6 -0.000000043 0.000000409 0.000000019 28 6 0.000000031 -0.000000378 -0.000000167 29 6 -0.000000093 0.000000745 0.000000216 30 6 -0.000000097 0.000000314 0.000000203 31 6 0.000000239 0.000000682 0.000000218 32 1 0.000000027 -0.000000589 -0.000001035 33 1 0.000000006 -0.000000641 0.000000665 34 1 0.000000001 -0.000001089 0.000000350 35 1 -0.000000003 0.000000902 -0.000001139 36 1 -0.000000013 0.000000718 -0.000001405 37 1 -0.000000004 0.000000295 -0.000001878 38 1 -0.000000014 0.000000698 0.000000708 39 1 -0.000000040 0.000001333 0.000000109 40 1 -0.000000002 -0.000000550 -0.000000510 41 1 -0.000000032 0.000001659 -0.000000028 42 1 -0.000000059 -0.000001280 0.000001411 43 1 0.000000047 -0.000001809 -0.000000702 44 1 -0.000000032 0.000000601 0.000002545 45 1 0.000000032 -0.000001240 -0.000000617 46 1 0.000000018 0.000000712 0.000000074 47 1 0.000000020 -0.000000666 -0.000000255 48 1 -0.000000023 0.000001314 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000000706 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 0.000000081 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 26 34 59 DE= -2.91D-11 DEPred=-2.83D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00000 0.00100 0.00251 0.00461 0.00590 Eigenvalues --- 0.00651 0.00923 0.01214 0.01477 0.01515 Eigenvalues --- 0.01647 0.01802 0.01875 0.01988 0.02108 Eigenvalues --- 0.02122 0.02150 0.02169 0.02172 0.02201 Eigenvalues --- 0.02207 0.02214 0.02231 0.02248 0.02276 Eigenvalues --- 0.02283 0.02287 0.02323 0.02427 0.02502 Eigenvalues --- 0.02518 0.02806 0.03021 0.03558 0.03942 Eigenvalues --- 0.04826 0.05080 0.05190 0.05556 0.05653 Eigenvalues --- 0.05687 0.05846 0.06287 0.06402 0.07035 Eigenvalues --- 0.07807 0.08130 0.08360 0.09388 0.12021 Eigenvalues --- 0.13761 0.14920 0.15401 0.15780 0.15883 Eigenvalues --- 0.15964 0.15983 0.15999 0.16002 0.16011 Eigenvalues --- 0.16032 0.16044 0.16091 0.16328 0.17059 Eigenvalues --- 0.17378 0.18939 0.20096 0.21955 0.22330 Eigenvalues --- 0.22658 0.22914 0.23236 0.23408 0.23691 Eigenvalues --- 0.24148 0.24372 0.24669 0.24813 0.25186 Eigenvalues --- 0.25242 0.25756 0.25884 0.26871 0.26926 Eigenvalues --- 0.27832 0.28299 0.29466 0.30652 0.31179 Eigenvalues --- 0.31443 0.32442 0.32959 0.33300 0.34213 Eigenvalues --- 0.34515 0.34567 0.34684 0.34854 0.34990 Eigenvalues --- 0.35338 0.35427 0.35488 0.35506 0.35628 Eigenvalues --- 0.35666 0.35685 0.35863 0.36183 0.36323 Eigenvalues --- 0.36779 0.38415 0.40997 0.41093 0.41960 Eigenvalues --- 0.42755 0.43181 0.44651 0.45207 0.45892 Eigenvalues --- 0.46393 0.46613 0.47110 0.47531 0.47571 Eigenvalues --- 0.47955 0.48702 0.49662 0.49897 0.51352 Eigenvalues --- 0.52661 0.53568 0.55219 0.56221 0.60649 Eigenvalues --- 0.61341 0.64803 1.27569 Eigenvalue 1 is 3.00D-06 Eigenvector: D92 D60 D91 D57 D61 1 -0.23581 0.23428 -0.23254 0.22496 0.22256 D54 D62 D58 D59 D55 1 0.22216 0.22148 0.21324 0.21215 0.21044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.48980468D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58409 0.41591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 -0.00000 0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 -0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93026 0.00000 -0.00000 0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 -0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 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-0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.665578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719760 2.594759 2 9 0 -3.548497 -0.954819 1.778538 3 9 0 -6.994543 -0.945041 -1.382967 4 8 0 -0.814690 0.222557 -1.278040 5 7 0 -2.097918 2.014383 0.698558 6 7 0 1.549803 -1.063102 0.252816 7 7 0 -1.832645 2.723059 -0.422941 8 7 0 -3.638088 3.568453 0.633359 9 7 0 8.612120 1.019778 -1.665153 10 6 0 -1.509659 -0.228802 -0.144033 11 6 0 -0.881551 -1.592069 0.276927 12 6 0 -1.347314 0.810974 0.992378 13 6 0 -2.997373 -0.431841 -0.467391 14 6 0 -0.813244 -2.562929 -0.906234 15 6 0 0.483066 -1.423761 0.893564 16 6 0 -3.942578 -0.781189 0.494768 17 6 0 -3.470311 -0.266429 -1.769007 18 6 0 2.649735 -0.992379 1.080792 19 6 0 -5.287167 -0.959066 0.221202 20 6 0 -4.810827 -0.435679 -2.096694 21 6 0 -3.181619 2.524971 1.303383 22 6 0 2.404305 -1.311129 2.387663 23 6 0 -5.698484 -0.778887 -1.090255 24 6 0 3.943148 -0.575765 0.505419 25 6 0 -2.782810 3.642498 -0.414615 26 6 0 5.141576 -0.713990 1.215391 27 6 0 3.975142 -0.026207 -0.781516 28 6 0 6.343810 -0.303485 0.662326 29 6 0 5.172775 0.385689 -1.344610 30 6 0 6.363265 0.250423 -0.622591 31 6 0 7.607128 0.675892 -1.200116 32 1 0 -1.539522 -2.010882 1.044095 33 1 0 -0.290301 1.069758 1.080917 34 1 0 -1.704998 0.422722 1.945123 35 1 0 -0.146077 -2.170523 -1.674223 36 1 0 -1.805664 -2.709223 -1.339305 37 1 0 -0.434496 -3.531971 -0.572734 38 1 0 -0.993010 1.173754 -1.371724 39 1 0 -2.753570 -0.004810 -2.537706 40 1 0 -5.985370 -1.226377 1.003884 41 1 0 -5.166847 -0.304941 -3.111198 42 1 0 -3.589757 2.111659 2.214370 43 1 0 3.087509 -1.316091 3.223782 44 1 0 -2.853430 4.391687 -1.189603 45 1 0 5.144377 -1.157952 2.204990 46 1 0 3.046675 0.073371 -1.331448 47 1 0 7.268789 -0.414901 1.216608 48 1 0 5.191276 0.813187 -2.340737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606271 4.266449 6.290061 0.000000 5 N 5.064282 3.476593 6.088339 2.960449 0.000000 6 N 2.560557 5.322802 8.700321 3.096332 4.793274 7 N 5.959228 4.617081 6.404826 2.831949 1.352905 8 N 7.145827 4.666846 5.975198 4.777033 2.188951 9 N 9.352720 12.792132 15.732389 9.468377 11.012778 10 C 3.850656 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367304 2.390661 3.829336 12 C 3.656322 2.929382 6.373151 2.405145 1.448424 13 C 5.007419 2.370958 4.132677 2.418572 2.855253 14 C 3.925548 4.156395 6.407284 2.810192 5.017722 15 C 1.747182 4.154105 7.831118 3.018344 4.303527 16 C 5.225521 1.354072 3.587092 3.732832 3.355521 17 C 6.241881 3.614563 3.609674 2.744536 3.629662 18 C 2.536185 6.237495 9.954117 4.363761 5.632667 19 C 6.530947 2.334156 2.342795 4.862819 4.386408 20 C 7.387514 4.108576 2.353183 4.131897 4.601751 21 C 5.927796 3.531191 5.813420 4.191326 1.341984 22 C 1.717087 5.994485 10.133608 5.113855 5.846548 23 C 7.486022 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608499 11.105649 5.143449 6.575762 25 C 7.091336 5.150875 6.302532 4.039182 2.087819 26 C 4.712211 8.711630 12.413309 6.524679 7.753800 27 C 4.967132 8.001334 11.024518 4.821921 6.575461 28 C 6.085796 9.976367 13.509496 7.435447 8.754233 29 C 6.286278 9.360107 12.239932 5.990058 7.725941 30 C 6.763712 10.269423 13.432734 7.207873 8.743490 31 C 8.195601 11.661028 14.692504 8.434371 9.979201 32 H 2.780061 2.385510 6.064973 3.302415 4.078475 33 H 3.339794 3.898901 7.421388 2.560745 2.075089 34 H 3.322139 2.307349 6.397362 3.349851 2.059538 35 H 4.385132 4.997595 6.963341 2.516116 5.191649 36 H 4.794220 3.979490 5.480757 3.095338 5.152742 37 H 3.836518 4.676237 7.098091 3.839074 5.928339 38 H 5.209760 4.580992 6.364575 0.972290 2.492699 39 H 6.446275 4.490477 4.494809 2.323297 3.870456 40 H 6.937738 2.571416 2.606653 5.834597 5.070309 41 H 8.340403 5.191427 2.595570 4.751840 5.414041 42 H 5.801142 3.097570 5.820379 4.844237 2.129021 43 H 2.454608 6.801163 11.090878 6.153130 6.660140 44 H 8.040645 6.154519 6.757727 4.641759 3.128502 45 H 4.447793 8.705698 12.659863 7.039019 8.048843 46 H 4.889543 7.363796 10.092863 3.864616 5.861339 47 H 6.789966 10.845320 14.507980 8.483647 9.690459 48 H 7.106665 9.822317 12.349206 6.127789 7.988275 6 7 8 9 10 6 N 0.000000 7 N 5.121779 0.000000 8 N 6.964936 2.256122 0.000000 9 N 7.608765 10.655391 12.721890 0.000000 10 C 3.195913 2.982548 4.421956 10.311312 0.000000 11 C 2.488347 4.473781 5.861444 10.036095 1.558917 12 C 3.528796 2.427909 3.602809 10.310014 1.548845 13 C 4.646935 3.363326 4.198157 11.761044 1.535929 14 C 3.029335 5.405036 6.924156 10.111836 2.552272 15 C 1.295592 4.928673 6.478720 8.865631 2.544698 16 C 5.504931 4.192106 4.362488 12.865814 2.575323 17 C 5.470284 3.664817 4.528337 12.151142 2.546785 18 C 1.378549 6.013104 7.780624 6.865786 4.402705 19 C 6.837835 5.089861 4.836089 14.165604 3.864744 20 C 6.809661 4.652811 4.986139 13.508519 3.841014 21 C 6.030284 2.199810 1.321419 12.254391 3.531817 22 C 2.312847 6.490448 7.962312 7.771448 4.785398 23 C 7.377146 5.258674 5.110327 14.434648 4.329455 24 C 2.455484 6.715941 8.640951 5.390403 5.502297 25 C 6.431149 1.322215 1.354708 11.759546 4.084249 26 C 3.734871 7.945891 9.785733 4.831993 6.806054 27 C 2.833243 6.435637 8.537255 4.834921 5.525439 28 C 4.871059 8.785908 10.706588 3.509047 7.895111 29 C 4.216241 7.442357 9.574636 3.511966 6.817178 30 C 5.065679 8.563103 10.611965 2.595417 7.902001 31 C 6.467325 9.690418 11.755145 1.159536 9.222234 32 H 3.326911 4.964706 5.975087 10.935298 2.142043 33 H 2.936124 2.715477 4.201365 9.316463 2.161850 34 H 3.957943 3.303872 3.918314 10.946849 2.197092 35 H 2.795688 5.325163 7.103163 9.321164 2.823317 36 H 4.062478 5.509095 6.830695 11.069862 2.769256 37 H 3.273269 6.411135 7.882492 10.185925 3.500098 38 H 3.756135 2.001380 4.092845 9.610844 1.934247 39 H 5.236986 3.572339 4.858625 11.445088 2.706872 40 H 7.574272 5.905845 5.351394 15.008520 4.727035 41 H 7.550152 5.245228 5.600178 13.917824 4.710084 42 H 6.351526 3.227485 2.150390 12.850241 3.920029 43 H 3.354874 7.336295 8.706475 7.738172 5.801580 44 H 7.157078 2.100974 2.148626 11.960549 4.924211 45 H 4.091569 8.405182 10.096564 5.634337 7.117403 46 H 2.458067 5.626188 7.795007 5.655193 4.718204 47 H 5.835740 9.765808 11.626145 3.488179 8.885220 48 H 4.848433 7.527351 9.715679 3.493030 7.128379 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532027 3.908091 3.082943 0.000000 15 C 1.506901 2.890345 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863953 4.489795 17 C 3.555959 3.645979 1.394717 3.616392 4.904885 18 C 3.670941 4.385921 5.882253 4.290353 2.217115 19 C 4.451208 4.387505 2.448527 4.884616 5.827831 20 C 4.733975 4.805458 2.437880 4.682206 6.159810 21 C 4.826380 2.529662 3.451424 6.031446 5.402810 22 C 3.915480 4.530429 6.172731 4.771728 2.436427 23 C 5.072799 5.079143 2.793635 5.204059 6.524029 24 C 4.935869 5.490825 7.009843 5.344609 3.583562 25 C 5.611925 3.472435 4.080326 6.529027 6.168002 26 C 6.158717 6.669404 8.315880 6.586331 4.723247 27 C 5.211497 5.672399 6.991365 5.420254 4.117480 28 C 7.349478 7.778454 9.410124 7.667392 5.971332 29 C 6.572349 6.939304 8.257675 6.687223 5.502445 30 C 7.529361 7.897808 9.386752 7.713475 6.299076 31 C 8.909713 9.219941 10.687348 9.026572 7.716495 32 H 1.094018 2.828867 2.627411 2.153141 2.111453 33 H 2.842762 1.091827 3.461257 4.173566 2.617410 34 H 2.742321 1.089221 2.867183 4.223692 3.050066 35 H 2.163913 4.176489 3.550965 1.090368 2.747181 36 H 2.171226 4.247189 2.714198 1.092635 3.446216 37 H 2.164487 4.705739 4.023710 1.092572 2.726995 38 H 3.221839 2.417875 2.722724 3.769853 3.749321 39 H 3.734435 3.886458 2.127909 3.601463 4.925733 40 H 5.168284 5.065816 3.424042 5.673253 6.472388 41 H 5.612473 5.716068 3.422344 5.377196 7.015083 42 H 4.980529 2.865938 3.743282 6.268889 5.552623 43 H 4.951116 5.401039 7.171642 5.816142 3.496374 44 H 6.468721 4.455439 4.879419 7.253230 7.020771 45 H 6.341742 6.891237 8.599822 6.866362 4.849568 46 H 4.559773 5.025074 6.126366 4.693598 3.710010 47 H 8.288351 8.705761 10.403376 8.627847 6.867910 48 H 7.036807 7.339130 8.491967 7.036350 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621677 6.789943 0.000000 19 C 1.383619 2.782381 7.983384 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487637 4.161111 6.813662 4.212240 4.793776 22 C 6.644307 7.271893 1.367388 7.998516 8.540141 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888407 7.760675 1.475648 9.242641 9.133602 25 C 4.662729 4.193655 7.295949 5.277353 4.855282 26 C 9.112939 9.125324 2.510954 10.478891 10.492745 27 C 8.055383 7.514494 2.481610 9.363015 8.893291 28 C 10.298837 10.110872 3.780989 11.657788 11.491545 29 C 9.372010 8.678036 3.761300 10.661638 10.045526 30 C 10.417443 9.913659 4.270407 11.743399 11.291769 31 C 11.763988 11.131993 5.706261 13.075018 12.499802 32 H 2.754738 3.832049 4.311446 3.978482 4.800756 33 H 4.136266 4.474364 3.591130 5.461127 5.727016 34 H 2.925695 4.169655 4.659751 4.208702 5.169072 35 H 4.587831 3.832113 4.098134 5.611691 4.994803 36 H 3.412849 2.987128 5.353037 4.197510 3.843649 37 H 4.583994 4.616384 4.323906 5.549648 5.573307 38 H 4.000693 2.892920 4.896586 5.052338 4.206137 39 H 3.348493 1.083079 6.577578 3.865397 2.147661 40 H 2.151835 3.864705 8.638617 1.082374 3.408568 41 H 3.837791 2.163607 8.896309 3.398124 1.083080 42 H 3.383797 4.640783 7.060546 4.035253 5.154145 43 H 7.560142 8.308714 2.211072 8.903828 9.563801 44 H 5.548152 4.734375 8.026686 6.045164 5.287503 45 H 9.254164 9.528920 2.741253 10.620362 10.868866 46 H 7.274270 6.540492 2.666888 8.539882 7.911073 47 H 11.240550 11.147386 4.656993 12.607101 12.525795 48 H 9.695845 8.747317 4.628862 10.931706 10.082723 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793703 8.833707 0.000000 24 C 7.811121 2.540008 9.774891 0.000000 25 C 2.087925 7.700477 5.339128 7.992416 0.000000 26 C 8.931640 3.037013 11.082739 1.399785 9.188678 27 C 7.878741 3.763277 9.707774 1.399728 7.698307 28 C 9.957155 4.417220 12.178439 2.421144 10.001289 29 C 9.021325 4.947068 10.936416 2.420534 8.646562 30 C 9.999388 5.212815 12.114618 2.794989 9.757055 31 C 11.228699 6.624936 13.385356 4.230869 10.833678 32 H 4.830909 4.224760 4.834276 5.692925 5.969447 33 H 3.244513 3.825847 6.113912 4.578321 3.881779 34 H 2.647960 4.482015 5.158034 5.913652 4.134852 35 H 6.334693 4.872569 5.753859 4.900597 6.506165 36 H 6.022777 5.793859 4.352271 6.403397 6.492628 37 H 6.910358 4.664213 5.962957 5.391228 7.550667 38 H 3.711064 5.643526 5.102305 5.563284 3.195957 39 H 4.619198 7.250477 3.371472 7.377847 4.220334 40 H 4.692902 8.503451 2.160548 9.962290 5.997872 41 H 5.606966 9.411282 2.142773 9.805369 5.342047 42 H 1.080417 6.904657 4.870578 8.178473 3.147410 43 H 7.598925 1.079762 9.802712 2.944435 8.502128 44 H 3.131663 8.541822 5.902461 8.587324 1.080221 45 H 9.148717 2.750423 11.338869 2.161119 9.630521 46 H 7.193354 4.020108 8.789899 2.144556 6.896532 47 H 10.856400 5.083090 13.175897 3.404638 10.961661 48 H 9.290597 5.885380 11.076339 3.404058 8.677615 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807961 6.138673 8.075139 7.516940 8.387215 33 H 5.718839 4.781611 6.787668 6.016339 6.916877 34 H 6.978553 6.316653 8.182681 7.624139 8.468750 35 H 6.199245 4.730694 7.145903 5.910419 7.024133 36 H 7.666262 6.397455 8.729722 7.633946 8.718062 37 H 6.498538 5.637276 7.608807 6.883702 7.779367 38 H 6.920252 5.144977 7.755547 6.216002 7.451746 39 H 8.770519 6.954152 9.648406 8.025143 9.319308 40 H 11.140745 10.190185 12.368390 11.516006 12.542534 41 H 11.187058 9.438277 12.113410 10.512164 11.808687 42 H 9.231383 8.412700 10.340093 9.613911 10.515474 43 H 2.935192 4.300478 4.264965 5.302320 5.289530 44 H 9.786320 8.143324 10.491115 8.971734 10.120229 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083693 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229680 3.324492 0.000000 34 H 9.832209 2.600320 1.779572 0.000000 35 H 8.272790 3.058828 4.255704 4.717502 0.000000 36 H 10.003951 2.497820 4.736507 4.539458 1.776682 37 H 9.097662 2.479703 4.891959 4.857301 1.774825 38 H 8.616246 4.034446 2.553441 3.474543 3.463089 39 H 10.468838 4.281067 4.507419 4.623640 3.497847 40 H 13.900800 4.514713 6.141008 4.682632 6.493151 41 H 12.953328 5.773576 6.576042 6.170922 5.545577 42 H 11.793659 4.750616 3.640973 2.545058 6.731804 43 H 6.630674 5.161703 4.657654 5.256098 5.930985 44 H 11.100924 6.907145 4.770755 5.186337 7.115281 45 H 4.585071 6.837373 5.980129 7.034202 6.637959 46 H 4.601957 5.569607 4.236473 5.782419 3.917426 47 H 2.672987 8.953393 7.704704 9.042190 8.149807 48 H 2.675109 8.045874 6.466934 8.128940 6.150943 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967236 4.805639 0.000000 39 H 3.106209 4.656188 2.418285 0.000000 40 H 5.015905 6.213991 6.027255 4.947688 0.000000 41 H 4.496412 6.265194 4.757439 2.498575 4.295687 42 H 6.249199 7.040893 4.525796 5.268859 4.283307 43 H 6.834158 5.632777 6.630885 8.308574 9.340938 44 H 7.179355 8.307594 3.721482 4.599624 6.795813 45 H 7.954341 6.668999 7.476446 9.284421 11.194579 46 H 5.593576 5.068796 4.187066 5.924865 9.419181 47 H 9.702696 8.500499 8.802307 10.710310 13.280681 48 H 7.897304 7.324995 6.270119 7.989274 11.843299 41 42 43 44 45 41 H 0.000000 42 H 6.057132 0.000000 43 H 10.454128 7.573260 0.000000 44 H 5.576984 4.162660 9.346200 0.000000 45 H 11.632318 9.326068 2.300794 10.309542 0.000000 46 H 8.412644 7.795491 4.762604 7.312949 4.292191 47 H 13.167651 11.193170 4.724828 11.460910 2.458079 48 H 10.446748 9.977053 6.318507 8.879644 4.954918 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832794 0.0629483 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0794747471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0372911800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000001 0.000002 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000138 -0.000001204 -0.000000997 2 9 -0.000000008 -0.000001012 -0.000000426 3 9 0.000000023 0.000000680 -0.000000435 4 8 -0.000000047 0.000000548 0.000000226 5 7 -0.000000379 -0.000000439 0.000001433 6 7 -0.000000106 -0.000000543 -0.000000726 7 7 0.000000077 0.000000241 0.000001474 8 7 -0.000000105 -0.000000822 0.000001998 9 7 -0.000000043 0.000000718 0.000000480 10 6 0.000000055 0.000000092 -0.000000165 11 6 0.000000167 -0.000000256 -0.000000921 12 6 0.000000086 -0.000000709 0.000000536 13 6 0.000000068 0.000000263 0.000000095 14 6 -0.000000041 0.000000567 -0.000001213 15 6 -0.000000326 -0.000000414 -0.000000511 16 6 -0.000000022 -0.000000295 -0.000000411 17 6 0.000000102 0.000001031 0.000000060 18 6 0.000000258 -0.000000451 -0.000000263 19 6 0.000000028 -0.000000198 -0.000000466 20 6 -0.000000164 0.000001085 -0.000000188 21 6 0.000000083 -0.000000404 0.000001415 22 6 -0.000000150 -0.000001256 -0.000000708 23 6 -0.000000032 0.000000557 -0.000000106 24 6 0.000000189 -0.000000296 -0.000000255 25 6 0.000000049 0.000000568 0.000002247 26 6 -0.000000060 -0.000000549 -0.000000530 27 6 0.000000109 0.000000443 0.000000149 28 6 -0.000000048 -0.000000365 -0.000000438 29 6 0.000000166 0.000000738 0.000000146 30 6 -0.000000119 0.000000198 0.000000187 31 6 -0.000000020 0.000000811 0.000000393 32 1 0.000000117 -0.000000606 -0.000001041 33 1 0.000000068 -0.000000569 0.000000670 34 1 -0.000000008 -0.000001042 0.000000277 35 1 -0.000000041 0.000000897 -0.000001157 36 1 -0.000000060 0.000000682 -0.000001467 37 1 0.000000014 0.000000278 -0.000001910 38 1 -0.000000061 0.000000772 0.000000705 39 1 -0.000000026 0.000001487 0.000000002 40 1 0.000000069 -0.000000607 -0.000000624 41 1 -0.000000025 0.000001715 -0.000000060 42 1 0.000000123 -0.000001267 0.000001103 43 1 0.000000052 -0.000001789 -0.000000686 44 1 -0.000000029 0.000000633 0.000002479 45 1 0.000000027 -0.000001225 -0.000000553 46 1 -0.000000117 0.000000787 -0.000000014 47 1 -0.000000021 -0.000000696 -0.000000280 48 1 -0.000000012 0.000001222 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002479 RMS 0.000000709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000645 RMS 0.000000148 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 23 25 26 34 60 DE= 1.00D-11 DEPred=-3.67D-11 R=-2.73D-01 Trust test=-2.73D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00000 0.00088 0.00351 0.00451 0.00537 Eigenvalues --- 0.00601 0.00945 0.01200 0.01485 0.01522 Eigenvalues --- 0.01698 0.01822 0.01923 0.01970 0.02108 Eigenvalues --- 0.02121 0.02135 0.02152 0.02186 0.02203 Eigenvalues --- 0.02213 0.02214 0.02238 0.02253 0.02274 Eigenvalues --- 0.02278 0.02287 0.02308 0.02365 0.02484 Eigenvalues --- 0.02509 0.02770 0.03152 0.03778 0.04005 Eigenvalues --- 0.04651 0.05011 0.05118 0.05527 0.05650 Eigenvalues --- 0.05678 0.05740 0.06379 0.06728 0.07160 Eigenvalues --- 0.07738 0.08098 0.08657 0.09375 0.11826 Eigenvalues --- 0.13132 0.14762 0.15358 0.15706 0.15824 Eigenvalues --- 0.15952 0.15985 0.15999 0.16001 0.16009 Eigenvalues --- 0.16035 0.16042 0.16071 0.16277 0.17074 Eigenvalues --- 0.17483 0.18884 0.20201 0.21144 0.22039 Eigenvalues --- 0.22469 0.22758 0.23134 0.23357 0.23586 Eigenvalues --- 0.24067 0.24228 0.24565 0.24784 0.24989 Eigenvalues --- 0.25244 0.25752 0.25887 0.26252 0.26760 Eigenvalues --- 0.27597 0.27980 0.29446 0.30482 0.30973 Eigenvalues --- 0.31564 0.32551 0.32917 0.33358 0.34185 Eigenvalues --- 0.34514 0.34543 0.34694 0.34829 0.34962 Eigenvalues --- 0.35202 0.35431 0.35485 0.35497 0.35592 Eigenvalues --- 0.35648 0.35653 0.35797 0.36067 0.36324 Eigenvalues --- 0.36951 0.37425 0.41049 0.41185 0.42003 Eigenvalues --- 0.42826 0.43161 0.44500 0.45031 0.45820 Eigenvalues --- 0.46102 0.46622 0.47008 0.47292 0.47578 Eigenvalues --- 0.47917 0.48257 0.49789 0.49885 0.51363 Eigenvalues --- 0.52715 0.53551 0.54814 0.56229 0.60605 Eigenvalues --- 0.61273 0.64938 1.26870 Eigenvalue 1 is 2.49D-06 Eigenvector: D92 D91 D90 D89 D60 1 -0.34274 -0.32296 -0.30495 -0.28516 -0.19522 D62 D61 D57 D54 D59 1 -0.18613 -0.18482 -0.18428 -0.17888 -0.17519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.59682543D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39060 0.60940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30169 R2 3.24482 -0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 0.00000 0.00000 2.90249 R19 2.89511 -0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.081184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749465 -1.719715 2.594773 2 9 0 -3.548517 -0.954821 1.778533 3 9 0 -6.994525 -0.945088 -1.383012 4 8 0 -0.814689 0.222582 -1.278020 5 7 0 -2.097945 2.014394 0.698575 6 7 0 1.549809 -1.063083 0.252822 7 7 0 -1.832665 2.723078 -0.422918 8 7 0 -3.638130 3.568448 0.633362 9 7 0 8.612138 1.019716 -1.665182 10 6 0 -1.509663 -0.228785 -0.144018 11 6 0 -0.881547 -1.592047 0.276944 12 6 0 -1.347334 0.810989 0.992396 13 6 0 -2.997372 -0.431837 -0.467391 14 6 0 -0.813240 -2.562911 -0.906214 15 6 0 0.483071 -1.423731 0.893576 16 6 0 -3.942584 -0.781194 0.494759 17 6 0 -3.470298 -0.266434 -1.769012 18 6 0 2.649743 -0.992360 1.080795 19 6 0 -5.287168 -0.959088 0.221177 20 6 0 -4.810808 -0.435699 -2.096714 21 6 0 -3.181660 2.524968 1.303387 22 6 0 2.404315 -1.311100 2.387669 23 6 0 -5.698472 -0.778916 -1.090285 24 6 0 3.943157 -0.575762 0.505415 25 6 0 -2.782838 3.642510 -0.414599 26 6 0 5.141590 -0.714024 1.215372 27 6 0 3.975149 -0.026184 -0.781512 28 6 0 6.343827 -0.303534 0.662300 29 6 0 5.172785 0.385695 -1.344612 30 6 0 6.363279 0.250394 -0.622607 31 6 0 7.607144 0.675845 -1.200139 32 1 0 -1.539513 -2.010860 1.044115 33 1 0 -0.290323 1.069782 1.080943 34 1 0 -1.705021 0.422731 1.945138 35 1 0 -0.146091 -2.170495 -1.674215 36 1 0 -1.805664 -2.709225 -1.339270 37 1 0 -0.434469 -3.531945 -0.572715 38 1 0 -0.993015 1.173777 -1.371702 39 1 0 -2.753551 -0.004809 -2.537704 40 1 0 -5.985377 -1.226408 1.003850 41 1 0 -5.166817 -0.304968 -3.111223 42 1 0 -3.589806 2.111647 2.214367 43 1 0 3.087523 -1.316060 3.223785 44 1 0 -2.853455 4.391702 -1.189584 45 1 0 5.144391 -1.158006 2.204962 46 1 0 3.046678 0.073420 -1.331433 47 1 0 7.268810 -0.414979 1.216570 48 1 0 5.191284 0.813207 -2.340732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441167 0.000000 3 F 8.740264 4.676583 0.000000 4 O 4.606259 4.266451 6.290060 0.000000 5 N 5.064275 3.476594 6.088353 2.960451 0.000000 6 N 2.560557 5.322822 8.700317 3.096330 4.793294 7 N 5.959217 4.617085 6.404843 2.831953 1.352905 8 N 7.145824 4.666841 5.975212 4.777031 2.188951 9 N 9.352718 12.792166 15.732388 9.468389 11.012839 10 C 3.850651 2.894868 5.668502 1.404521 2.467366 11 C 2.837047 3.126269 6.367300 2.390661 3.829336 12 C 3.656316 2.929386 6.373158 2.405146 1.448423 13 C 5.007422 2.370959 4.132677 2.418572 2.855257 14 C 3.925550 4.156388 6.407260 2.810198 5.017722 15 C 1.747182 4.154122 7.831118 3.018337 4.303530 16 C 5.225534 1.354071 3.587092 3.732833 3.355525 17 C 6.241879 3.614563 3.609674 2.744534 3.629671 18 C 2.536184 6.237521 9.954119 4.363757 5.632690 19 C 6.530962 2.334156 2.342795 4.862819 4.386416 20 C 7.387516 4.108577 2.353183 4.131895 4.601763 21 C 5.927795 3.531187 5.813430 4.191324 1.341984 22 C 1.717087 5.994514 10.133618 5.113848 5.846563 23 C 7.486030 3.589340 1.339051 4.988945 4.895549 24 C 3.984183 7.608528 11.105650 5.143451 6.575799 25 C 7.091329 5.150877 6.302554 4.039185 2.087821 26 C 4.712210 8.711665 12.413311 6.524684 7.753852 27 C 4.967131 8.001359 11.024515 4.821924 6.575491 28 C 6.085795 9.976403 13.509498 7.435455 8.754291 29 C 6.286276 9.360135 12.239930 5.990065 7.725981 30 C 6.763710 10.269456 13.432734 7.207882 8.743542 31 C 8.195598 11.661061 14.692502 8.434381 9.979258 32 H 2.780060 2.385516 6.064979 3.302415 4.078470 33 H 3.339781 3.898907 7.421394 2.560745 2.075089 34 H 3.322139 2.307355 6.397372 3.349851 2.059539 35 H 4.385144 4.997583 6.963295 2.516110 5.191644 36 H 4.794216 3.979467 5.480728 3.095363 5.152748 37 H 3.836517 4.676241 7.098081 3.839074 5.928339 38 H 5.209747 4.580993 6.364577 0.972290 2.492700 39 H 6.446266 4.490478 4.494809 2.323294 3.870465 40 H 6.937759 2.571416 2.606652 5.834597 5.070317 41 H 8.340402 5.191427 2.595570 4.751838 5.414054 42 H 5.801149 3.097561 5.820385 4.844235 2.129021 43 H 2.454609 6.801196 11.090892 6.153123 6.660156 44 H 8.040635 6.154521 6.757752 4.641762 3.128503 45 H 4.447791 8.705733 12.659865 7.039021 8.048898 46 H 4.889542 7.363815 10.092858 3.864616 5.861353 47 H 6.789966 10.845358 14.507983 8.483656 9.690525 48 H 7.106664 9.822342 12.349202 6.127798 7.988310 6 7 8 9 10 6 N 0.000000 7 N 5.121794 0.000000 8 N 6.964956 2.256121 0.000000 9 N 7.608764 10.655449 12.721966 0.000000 10 C 3.195919 2.982551 4.421954 10.311331 0.000000 11 C 2.488348 4.473783 5.861441 10.036096 1.558917 12 C 3.528818 2.427909 3.602809 10.310062 1.548845 13 C 4.646938 3.363333 4.198156 11.761056 1.535930 14 C 3.029331 5.405042 6.924151 10.111825 2.552272 15 C 1.295593 4.928673 6.478724 8.865630 2.544698 16 C 5.504941 4.192113 4.362487 12.865834 2.575325 17 C 5.470277 3.664831 4.528343 12.151141 2.546785 18 C 1.378548 6.013120 7.780650 6.865785 4.402711 19 C 6.837841 5.089872 4.836094 14.165618 3.864746 20 C 6.809653 4.652827 4.986149 13.508514 3.841015 21 C 6.030306 2.199810 1.321420 12.254463 3.531815 22 C 2.312848 6.490454 7.962332 7.771445 4.785402 23 C 7.377144 5.258688 5.110337 14.434651 4.329456 24 C 2.455484 6.715971 8.640993 5.390401 5.502309 25 C 6.431165 1.322215 1.354707 11.759612 4.084252 26 C 3.734868 7.945936 9.785796 4.831992 6.806068 27 C 2.833246 6.435661 8.537287 4.834920 5.525450 28 C 4.871057 8.785960 10.706659 3.509045 7.895127 29 C 4.216244 7.442392 9.574681 3.511965 6.817192 30 C 5.065678 8.563151 10.612028 2.595416 7.902017 31 C 6.467324 9.690472 11.755215 1.159536 9.222251 32 H 3.326911 4.964705 5.975081 10.935296 2.142042 33 H 2.936151 2.715475 4.201366 9.316519 2.161850 34 H 3.957966 3.303873 3.918317 10.946898 2.197092 35 H 2.795695 5.325161 7.103149 9.321165 2.823308 36 H 4.062479 5.509114 6.830694 11.069861 2.769264 37 H 3.273247 6.411139 7.882490 10.185883 3.500098 38 H 3.756138 2.001384 4.092844 9.610871 1.934247 39 H 5.236972 3.572355 4.858632 11.445079 2.706871 40 H 7.574282 5.905855 5.351399 15.008540 4.727037 41 H 7.550139 5.245247 5.600192 13.917810 4.710083 42 H 6.351552 3.227485 2.150391 12.850317 3.920026 43 H 3.354874 7.336301 8.706499 7.738166 5.801584 44 H 7.157090 2.100975 2.148626 11.960614 4.924214 45 H 4.091563 8.405229 10.096632 5.634337 7.117415 46 H 2.458073 5.626196 7.795018 5.655193 4.718212 47 H 5.835737 9.765868 11.626228 3.488176 8.885237 48 H 4.848436 7.527382 9.715717 3.493030 7.128393 11 12 13 14 15 11 C 0.000000 12 C 2.550179 0.000000 13 C 2.525240 2.529471 0.000000 14 C 1.532027 3.908092 3.082933 0.000000 15 C 1.506901 2.890350 3.866468 2.493471 0.000000 16 C 3.174094 3.085128 1.393273 3.863940 4.489804 17 C 3.555955 3.645983 1.394717 3.616378 4.904879 18 C 3.670941 4.385944 5.882259 4.290347 2.217114 19 C 4.451207 4.387510 2.448527 4.884598 5.827837 20 C 4.733971 4.805464 2.437880 4.682187 6.159805 21 C 4.826377 2.529662 3.451422 6.031440 5.402816 22 C 3.915480 4.530444 6.172739 4.771725 2.436427 23 C 5.072796 5.079150 2.793635 5.204038 6.524030 24 C 4.935869 5.490858 7.009851 5.344602 3.583562 25 C 5.611927 3.472436 4.080332 6.529031 6.168004 26 C 6.158714 6.669447 8.315890 6.586312 4.723244 27 C 5.211502 5.672428 6.991372 5.420258 4.117483 28 C 7.349476 7.778501 9.410136 7.667374 5.971330 29 C 6.572354 6.939339 8.257684 6.687224 5.502447 30 C 7.529362 7.897851 9.386763 7.713465 6.299075 31 C 8.909713 9.219987 10.687360 9.026561 7.716494 32 H 1.094018 2.828859 2.627416 2.153141 2.111453 33 H 2.842761 1.091827 3.461258 4.173571 2.617413 34 H 2.742319 1.089221 2.867186 4.223688 3.050074 35 H 2.163913 4.176488 3.550938 1.090368 2.747191 36 H 2.171226 4.247192 2.714191 1.092635 3.446216 37 H 2.164487 4.705738 4.023709 1.092572 2.726987 38 H 3.221838 2.417875 2.722723 3.769859 3.749315 39 H 3.734429 3.886461 2.127909 3.601451 4.925723 40 H 5.168285 5.065823 3.424043 5.673235 6.472397 41 H 5.612467 5.716074 3.422344 5.377175 7.015076 42 H 4.980525 2.865939 3.743276 6.268879 5.552632 43 H 4.951117 5.401054 7.171651 5.816139 3.496374 44 H 6.468723 4.455439 4.879427 7.253235 7.020771 45 H 6.341733 6.891281 8.599832 6.866334 4.849561 46 H 4.559782 5.025090 6.126369 4.693615 3.710014 47 H 8.288347 8.705813 10.403389 8.627824 6.867907 48 H 7.036814 7.339161 8.491975 7.036358 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621692 6.789938 0.000000 19 C 1.383618 2.782380 7.983396 0.000000 20 C 2.754798 1.390326 8.128115 2.423525 0.000000 21 C 3.487635 4.161114 6.813692 4.212243 4.793784 22 C 6.644324 7.271892 1.367388 7.998533 8.540142 23 C 2.365483 2.384967 8.628547 1.386206 1.385151 24 C 7.888424 7.760671 1.475648 9.242653 9.133597 25 C 4.662735 4.193671 7.295968 5.277365 4.855302 26 C 9.112959 9.125322 2.510953 10.478907 10.492741 27 C 8.055396 7.514490 2.481609 9.363024 8.893284 28 C 10.298858 10.110870 3.780989 11.657804 11.491541 29 C 9.372026 8.678033 3.761300 10.661649 10.045520 30 C 10.417461 9.913657 4.270406 11.743413 11.291764 31 C 11.764007 11.131991 5.706260 13.075031 12.499797 32 H 2.754745 3.832054 4.311444 3.978488 4.800761 33 H 4.136270 4.474366 3.591158 5.461133 5.727020 34 H 2.925701 4.169660 4.659779 4.208711 5.169080 35 H 4.587806 3.832073 4.098142 5.611657 4.994758 36 H 3.412827 2.987124 5.353035 4.197481 3.843635 37 H 4.583994 4.616378 4.323881 5.549644 5.573298 38 H 4.000693 2.892921 4.896588 5.052339 4.206138 39 H 3.348493 1.083079 6.577565 3.865396 2.147661 40 H 2.151835 3.864704 8.638634 1.082374 3.408568 41 H 3.837792 2.163607 8.896299 3.398124 1.083080 42 H 3.383790 4.640782 7.060582 4.035252 5.154148 43 H 7.560163 8.308715 2.211072 8.903849 9.563805 44 H 5.548159 4.734391 8.026701 6.045177 5.287525 45 H 9.254183 9.528916 2.741252 10.620377 10.868861 46 H 7.274279 6.540486 2.666887 8.539887 7.911065 47 H 11.240573 11.147385 4.656993 12.607119 12.525791 48 H 9.695859 8.747313 4.628861 10.931714 10.082716 21 22 23 24 25 21 C 0.000000 22 C 6.862522 0.000000 23 C 4.793711 8.833716 0.000000 24 C 7.811165 2.540007 9.774893 0.000000 25 C 2.087926 7.700488 5.339146 7.992449 0.000000 26 C 8.931703 3.037014 11.082744 1.399785 9.188730 27 C 7.878775 3.763274 9.707774 1.399728 7.698333 28 C 9.957224 4.417220 12.178444 2.421144 10.001349 29 C 9.021371 4.947065 10.936417 2.420534 8.646600 30 C 9.999450 5.212813 12.114621 2.794988 9.757109 31 C 11.228766 6.624933 13.385358 4.230867 10.833739 32 H 4.830901 4.224759 4.834282 5.692924 5.969447 33 H 3.244515 3.825861 6.113917 4.578362 3.881778 34 H 2.647963 4.482036 5.158043 5.913688 4.134854 35 H 6.334680 4.872581 5.753816 4.900604 6.506158 36 H 6.022771 5.793855 4.352245 6.403395 6.492643 37 H 6.910355 4.664196 5.962949 5.391196 7.550671 38 H 3.711063 5.643522 5.102306 5.563295 3.195959 39 H 4.619202 7.250467 3.371472 7.377835 4.220351 40 H 4.692907 8.503474 2.160548 9.962308 5.997884 41 H 5.606976 9.411279 2.142772 9.805357 5.342071 42 H 1.080417 6.904689 4.870581 8.178522 3.147411 43 H 7.598952 1.079762 9.802725 2.944433 8.502140 44 H 3.131664 8.541828 5.902481 8.587354 1.080221 45 H 9.148785 2.750425 11.338873 2.161118 9.630577 46 H 7.193369 4.020105 8.789896 2.144556 6.896538 47 H 10.856479 5.083090 13.175903 3.404638 10.961731 48 H 9.290636 5.885376 11.076338 3.404058 8.677647 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408483 2.409339 1.399358 1.398883 0.000000 31 C 3.720939 3.722833 2.454350 2.455843 1.435880 32 H 6.807956 6.138677 8.075134 7.516943 8.387214 33 H 5.718892 4.781645 6.787725 6.016381 6.916929 34 H 6.978600 6.316682 8.182731 7.624174 8.468795 35 H 6.199242 4.730709 7.145900 5.910431 7.024136 36 H 7.666248 6.397468 8.729710 7.633957 8.718060 37 H 6.498490 5.637259 7.608758 6.883678 7.779329 38 H 6.920269 5.144986 7.755570 6.216019 7.451768 39 H 8.770508 6.954140 9.648396 8.025132 9.319298 40 H 11.140767 10.190198 12.368413 11.516021 12.542553 41 H 11.187047 9.438263 12.113398 10.512150 11.808673 42 H 9.231451 8.412738 10.340168 9.613961 10.515540 43 H 2.935194 4.300472 4.264965 5.302314 5.289526 44 H 9.786368 8.143345 10.491172 8.971769 10.120280 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229734 3.324483 0.000000 34 H 9.832256 2.600309 1.779572 0.000000 35 H 8.272791 3.058827 4.255713 4.717500 0.000000 36 H 10.003950 2.497813 4.736515 4.539451 1.776682 37 H 9.097621 2.479709 4.891958 4.857299 1.774826 38 H 8.616270 4.034445 2.553440 3.474543 3.463084 39 H 10.468829 4.281069 4.507420 4.623643 3.497807 40 H 13.900820 4.514720 6.141015 4.682642 6.493119 41 H 12.953313 5.773581 6.576046 6.170930 5.545527 42 H 11.793730 4.750607 3.640978 2.545061 6.731789 43 H 6.630668 5.161703 4.657666 5.256121 5.930997 44 H 11.100983 6.907145 4.770753 5.186339 7.115274 45 H 4.585070 6.837361 5.980182 7.034251 6.637948 46 H 4.601957 5.569614 4.236493 5.782437 3.917453 47 H 2.672985 8.953387 7.704765 9.042246 8.149800 48 H 2.675108 8.045880 6.466971 8.128972 6.150960 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967260 4.805639 0.000000 39 H 3.106219 4.656179 2.418287 0.000000 40 H 5.015871 6.213988 6.027256 4.947688 0.000000 41 H 4.496401 6.265183 4.757441 2.498575 4.295687 42 H 6.249184 7.040888 4.525794 5.268860 4.283307 43 H 6.834153 5.632760 6.630880 8.308566 9.340967 44 H 7.179375 8.307598 3.721484 4.599643 6.795826 45 H 7.954315 6.668940 7.476462 9.284408 11.194601 46 H 5.593603 5.068796 4.187066 5.924851 9.419189 47 H 9.702677 8.500442 8.802332 10.710299 13.280706 48 H 7.897325 7.324980 6.270134 7.989265 11.843311 41 42 43 44 45 41 H 0.000000 42 H 6.057137 0.000000 43 H 10.454126 7.573297 0.000000 44 H 5.577011 4.162661 9.346206 0.000000 45 H 11.632305 9.326142 2.300802 10.309594 0.000000 46 H 8.412630 7.795511 4.762597 7.312950 4.292190 47 H 13.167639 11.193256 4.724830 11.460977 2.458080 48 H 10.446733 9.977095 6.318500 8.879673 4.954918 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832792 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778664294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356828827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2396 767. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000392 -0.000001730 -0.000000636 2 9 0.000000283 -0.000000859 -0.000000269 3 9 -0.000000056 0.000000799 -0.000000437 4 8 -0.000000027 0.000000865 0.000000471 5 7 -0.000000513 0.000000082 0.000000219 6 7 -0.000000582 -0.000000414 -0.000000352 7 7 0.000000578 0.000000216 0.000001729 8 7 -0.000000155 -0.000000154 0.000002855 9 7 -0.000000328 0.000000796 0.000000621 10 6 -0.000000388 0.000000251 -0.000000455 11 6 0.000000191 -0.000000125 -0.000000954 12 6 0.000000045 -0.000000631 0.000000318 13 6 -0.000000075 0.000000156 0.000000552 14 6 0.000000017 0.000000671 -0.000001214 15 6 0.000000082 -0.000000396 -0.000001202 16 6 0.000000329 -0.000000275 -0.000000914 17 6 0.000000125 0.000001023 0.000000082 18 6 0.000000451 -0.000000666 -0.000000218 19 6 -0.000000218 -0.000000113 -0.000000521 20 6 0.000000008 0.000001122 -0.000000267 21 6 -0.000000231 -0.000000411 0.000001537 22 6 -0.000000239 -0.000001082 -0.000000975 23 6 -0.000000061 0.000000459 -0.000000014 24 6 0.000000093 -0.000000461 -0.000000239 25 6 0.000000223 -0.000001018 0.000002014 26 6 -0.000000271 -0.000000550 -0.000000563 27 6 0.000000138 0.000000319 0.000000095 28 6 -0.000000110 -0.000000529 -0.000000105 29 6 -0.000000277 0.000000790 -0.000000048 30 6 -0.000000340 0.000000188 0.000000362 31 6 0.000000887 0.000000997 -0.000000042 32 1 -0.000000087 -0.000000738 -0.000000854 33 1 0.000000052 -0.000000661 0.000000722 34 1 -0.000000100 -0.000001003 0.000000349 35 1 0.000000037 0.000000746 -0.000001062 36 1 0.000000015 0.000000709 -0.000001430 37 1 -0.000000004 0.000000274 -0.000001961 38 1 0.000000019 0.000000712 0.000000638 39 1 -0.000000125 0.000001449 -0.000000007 40 1 0.000000100 -0.000000537 -0.000000551 41 1 -0.000000022 0.000001705 -0.000000063 42 1 0.000000068 -0.000001246 0.000001164 43 1 -0.000000020 -0.000001714 -0.000000584 44 1 -0.000000082 0.000000690 0.000002529 45 1 0.000000127 -0.000001130 -0.000000532 46 1 -0.000000007 0.000000768 -0.000000007 47 1 0.000000048 -0.000000667 -0.000000193 48 1 0.000000010 0.000001321 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002855 RMS 0.000000746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000690 RMS 0.000000165 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 25 26 34 61 DE= 4.32D-11 DEPred=-5.08D-11 R=-8.50D-01 Trust test=-8.50D-01 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 0 Eigenvalues --- 0.00000 0.00147 0.00233 0.00395 0.00452 Eigenvalues --- 0.00589 0.01029 0.01184 0.01507 0.01590 Eigenvalues --- 0.01660 0.01794 0.01897 0.02009 0.02108 Eigenvalues --- 0.02129 0.02151 0.02168 0.02184 0.02194 Eigenvalues --- 0.02210 0.02213 0.02227 0.02248 0.02260 Eigenvalues --- 0.02277 0.02285 0.02313 0.02353 0.02476 Eigenvalues --- 0.02510 0.02742 0.03069 0.03837 0.04389 Eigenvalues --- 0.04702 0.05090 0.05197 0.05543 0.05626 Eigenvalues --- 0.05691 0.05729 0.06328 0.07017 0.07309 Eigenvalues --- 0.07753 0.08102 0.08570 0.09299 0.11939 Eigenvalues --- 0.12765 0.14751 0.15305 0.15743 0.15826 Eigenvalues --- 0.15956 0.15988 0.15998 0.16001 0.16008 Eigenvalues --- 0.16028 0.16059 0.16067 0.16277 0.17025 Eigenvalues --- 0.17474 0.18861 0.20288 0.20980 0.22026 Eigenvalues --- 0.22427 0.22813 0.23039 0.23206 0.23686 Eigenvalues --- 0.24079 0.24186 0.24515 0.24775 0.24968 Eigenvalues --- 0.25218 0.25755 0.25872 0.26444 0.26815 Eigenvalues --- 0.27457 0.28253 0.29501 0.30984 0.31258 Eigenvalues --- 0.32057 0.32596 0.32771 0.33559 0.34293 Eigenvalues --- 0.34514 0.34533 0.34711 0.34807 0.34992 Eigenvalues --- 0.35228 0.35421 0.35487 0.35506 0.35614 Eigenvalues --- 0.35655 0.35668 0.35803 0.36060 0.36313 Eigenvalues --- 0.36857 0.37442 0.41062 0.41842 0.42008 Eigenvalues --- 0.42643 0.43317 0.44545 0.44920 0.45820 Eigenvalues --- 0.46172 0.46612 0.47091 0.47310 0.47739 Eigenvalues --- 0.47969 0.48240 0.49545 0.49843 0.51301 Eigenvalues --- 0.52807 0.53501 0.54749 0.56240 0.61118 Eigenvalues --- 0.61672 0.65700 1.27041 Eigenvalue 1 is 3.42D-06 Eigenvector: D64 D66 D68 D63 D65 1 0.37595 0.37333 0.35380 0.34813 0.34551 D67 D92 D38 D32 D36 1 0.32598 0.10913 0.10815 0.10522 0.09954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.32656358D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94744 0.05256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30169 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 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0.00000 -0.74197 D7 1.37386 -0.00000 -0.00000 -0.00000 -0.00000 1.37386 D8 3.03542 -0.00000 -0.00000 0.00001 0.00001 3.03543 D9 0.01182 -0.00000 -0.00000 -0.00001 -0.00001 0.01181 D10 -1.03352 0.00000 0.00000 0.00001 0.00001 -1.03352 D11 1.04952 0.00000 0.00000 0.00001 0.00001 1.04953 D12 3.11567 0.00000 0.00000 0.00001 0.00001 3.11568 D13 1.96258 0.00000 0.00000 0.00003 0.00003 1.96260 D14 -2.23757 0.00000 0.00000 0.00003 0.00003 -2.23754 D15 -0.17142 0.00000 0.00000 0.00003 0.00003 -0.17139 D16 -0.01814 -0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02636 -0.00000 -0.00000 -0.00001 -0.00002 -3.02637 D19 0.11948 -0.00000 -0.00000 -0.00002 -0.00002 0.11946 D20 -0.00572 -0.00000 -0.00000 -0.00000 -0.00000 -0.00572 D21 3.13966 -0.00000 -0.00000 -0.00001 -0.00001 3.13965 D22 0.00094 0.00000 -0.00000 -0.00000 -0.00000 0.00094 D23 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 0.00000 0.00000 0.00001 0.00001 -0.00207 D25 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0.00000 0.00002 0.00003 1.05890 D62 -1.03131 0.00000 0.00000 0.00002 0.00003 -1.03128 D63 1.92800 -0.00000 0.00000 -0.00001 -0.00001 1.92799 D64 -1.21765 -0.00000 0.00000 -0.00000 0.00000 -1.21764 D65 -2.17880 -0.00000 0.00000 -0.00001 -0.00001 -2.17881 D66 0.95874 0.00000 0.00000 -0.00000 -0.00000 0.95874 D67 -0.10686 -0.00000 0.00000 -0.00001 -0.00001 -0.10687 D68 3.03068 0.00000 0.00000 -0.00000 -0.00000 3.03068 D69 -0.00107 0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D70 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13389 D71 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D74 0.01366 0.00000 0.00000 0.00000 0.00000 0.01367 D75 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 -0.00000 -0.00000 -0.00000 -0.00000 -3.13073 D77 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D78 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00424 0.00000 0.00000 0.00001 0.00001 0.00425 D86 -3.12280 0.00000 0.00000 -0.00000 0.00000 -3.12280 D87 3.13061 0.00000 -0.00000 0.00000 0.00000 3.13062 D88 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 0.00356 D89 -2.93449 -0.00000 -0.00000 -0.00004 -0.00004 -2.93454 D90 0.20898 -0.00000 -0.00000 -0.00004 -0.00004 0.20894 D91 0.22285 -0.00000 -0.00000 -0.00004 -0.00004 0.22281 D92 -2.91685 -0.00000 -0.00000 -0.00004 -0.00004 -2.91689 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.378348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719741 2.594761 2 9 0 -3.548494 -0.954844 1.778531 3 9 0 -6.994542 -0.945055 -1.382972 4 8 0 -0.814693 0.222568 -1.278037 5 7 0 -2.097931 2.014383 0.698564 6 7 0 1.549806 -1.063101 0.252814 7 7 0 -1.832659 2.723062 -0.422932 8 7 0 -3.638093 3.568461 0.633381 9 7 0 8.612133 1.019738 -1.665166 10 6 0 -1.509662 -0.228798 -0.144033 11 6 0 -0.881548 -1.592065 0.276922 12 6 0 -1.347325 0.810974 0.992382 13 6 0 -2.997374 -0.431842 -0.467393 14 6 0 -0.813235 -2.562917 -0.906245 15 6 0 0.483067 -1.423754 0.893561 16 6 0 -3.942576 -0.781204 0.494763 17 6 0 -3.470314 -0.266420 -1.769006 18 6 0 2.649736 -0.992369 1.080793 19 6 0 -5.287166 -0.959086 0.221197 20 6 0 -4.810829 -0.435674 -2.096694 21 6 0 -3.181626 2.524975 1.303397 22 6 0 2.404301 -1.311107 2.387666 23 6 0 -5.698483 -0.778897 -1.090258 24 6 0 3.943150 -0.575763 0.505419 25 6 0 -2.782820 3.642505 -0.414598 26 6 0 5.141575 -0.713967 1.215402 27 6 0 3.975152 -0.026233 -0.781528 28 6 0 6.343811 -0.303473 0.662334 29 6 0 5.172787 0.385653 -1.344625 30 6 0 6.363273 0.250406 -0.622595 31 6 0 7.607140 0.675864 -1.200123 32 1 0 -1.539518 -2.010887 1.044085 33 1 0 -0.290313 1.069762 1.080928 34 1 0 -1.705013 0.422718 1.945125 35 1 0 -0.146063 -2.170508 -1.674229 36 1 0 -1.805653 -2.709206 -1.339323 37 1 0 -0.434491 -3.531962 -0.572750 38 1 0 -0.993013 1.173764 -1.371717 39 1 0 -2.753577 -0.004788 -2.537705 40 1 0 -5.985365 -1.226409 1.003877 41 1 0 -5.166850 -0.304927 -3.111197 42 1 0 -3.589760 2.111659 2.214384 43 1 0 3.087500 -1.316062 3.223789 44 1 0 -2.853441 4.391699 -1.189582 45 1 0 5.144372 -1.157903 2.205012 46 1 0 3.046688 0.073331 -1.331469 47 1 0 7.268787 -0.414874 1.216625 48 1 0 5.191293 0.813129 -2.340760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441132 0.000000 3 F 8.740250 4.676585 0.000000 4 O 4.606265 4.266447 6.290063 0.000000 5 N 5.064272 3.476603 6.088338 2.960448 0.000000 6 N 2.560557 5.322799 8.700323 3.096337 4.793286 7 N 5.959218 4.617091 6.404827 2.831948 1.352904 8 N 7.145814 4.666872 5.975220 4.777039 2.188951 9 N 9.352723 12.792140 15.732398 9.468389 11.012811 10 C 3.850650 2.894863 5.668501 1.404521 2.467365 11 C 2.837049 3.126256 6.367304 2.390661 3.829339 12 C 3.656312 2.929384 6.373148 2.405145 1.448424 13 C 5.007413 2.370957 4.132678 2.418573 2.855253 14 C 3.925556 4.156387 6.407285 2.810188 5.017721 15 C 1.747184 4.154098 7.831117 3.018343 4.303529 16 C 5.225513 1.354072 3.587093 3.732832 3.355526 17 C 6.241879 3.614562 3.609674 2.744537 3.629655 18 C 2.536185 6.237491 9.954119 4.363762 5.632673 19 C 6.530940 2.334157 2.342795 4.862820 4.386412 20 C 7.387512 4.108576 2.353183 4.131899 4.601745 21 C 5.927784 3.531216 5.813434 4.191331 1.341984 22 C 1.717086 5.994475 10.133605 5.113850 5.846541 23 C 7.486017 3.589340 1.339051 4.988948 4.895536 24 C 3.984185 7.608498 11.105652 5.143454 6.575776 25 C 7.091325 5.150893 6.302544 4.039185 2.087818 26 C 4.712211 8.711626 12.413310 6.524681 7.753803 27 C 4.967134 8.001341 11.024525 4.821933 6.575495 28 C 6.085796 9.976366 13.509499 7.435452 8.754244 29 C 6.286280 9.360116 12.239941 5.990071 7.725978 30 C 6.763713 10.269428 13.432741 7.207883 8.743515 31 C 8.195604 11.661036 14.692513 8.434383 9.979231 32 H 2.780064 2.385502 6.064973 3.302415 4.078481 33 H 3.339780 3.898900 7.421387 2.560747 2.075090 34 H 3.322133 2.307348 6.397355 3.349851 2.059537 35 H 4.385136 4.997592 6.963349 2.516117 5.191652 36 H 4.794229 3.979484 5.480757 3.095329 5.152738 37 H 3.836534 4.676224 7.098086 3.839072 5.928340 38 H 5.209752 4.580995 6.364579 0.972290 2.492699 39 H 6.446277 4.490478 4.494808 2.323300 3.870446 40 H 6.937728 2.571415 2.606655 5.834596 5.070314 41 H 8.340402 5.191427 2.595570 4.751842 5.414032 42 H 5.801129 3.097598 5.820396 4.844241 2.129020 43 H 2.454606 6.801151 11.090873 6.153123 6.660129 44 H 8.040634 6.154536 6.757741 4.641764 3.128501 45 H 4.447793 8.705689 12.659864 7.039019 8.048835 46 H 4.889547 7.363808 10.092872 3.864634 5.861384 47 H 6.789965 10.845315 14.507982 8.483650 9.690464 48 H 7.106668 9.822330 12.349217 6.127806 7.988323 6 7 8 9 10 6 N 0.000000 7 N 5.121790 0.000000 8 N 6.964948 2.256122 0.000000 9 N 7.608766 10.655427 12.721923 0.000000 10 C 3.195918 2.982548 4.421964 10.311325 0.000000 11 C 2.488346 4.473782 5.861453 10.036094 1.558918 12 C 3.528808 2.427910 3.602810 10.310040 1.548844 13 C 4.646938 3.363326 4.198172 11.761054 1.535928 14 C 3.029328 5.405034 6.924165 10.111822 2.552271 15 C 1.295592 4.928674 6.478724 8.865632 2.544699 16 C 5.504931 4.192112 4.362512 12.865823 2.575322 17 C 5.470289 3.664810 4.528347 12.151153 2.546784 18 C 1.378549 6.013109 7.780626 6.865788 4.402707 19 C 6.837836 5.089866 4.836117 14.165613 3.864744 20 C 6.809665 4.652805 4.986152 13.508529 3.841014 21 C 6.030295 2.199810 1.321419 12.254421 3.531824 22 C 2.312847 6.490440 7.962300 7.771452 4.785394 23 C 7.377148 5.258673 5.110349 14.434658 4.329454 24 C 2.455485 6.715955 8.640961 5.390404 5.502303 25 C 6.431160 1.322214 1.354708 11.759582 4.084253 26 C 3.734872 7.945894 9.785730 4.831995 6.806056 27 C 2.833243 6.435672 8.537288 4.834921 5.525452 28 C 4.871060 8.785919 10.706592 3.509049 7.895115 29 C 4.216242 7.442397 9.574674 3.511966 6.817191 30 C 5.065680 8.563130 10.611988 2.595418 7.902011 31 C 6.467327 9.690451 11.755174 1.159536 9.222246 32 H 3.326910 4.964710 5.975100 10.935298 2.142045 33 H 2.936139 2.715480 4.201361 9.316494 2.161851 34 H 3.957956 3.303872 3.918312 10.946877 2.197092 35 H 2.795678 5.325165 7.103175 9.321145 2.823321 36 H 4.062471 5.509088 6.830703 11.069845 2.769252 37 H 3.273265 6.411134 7.882501 10.185908 3.500098 38 H 3.756141 2.001380 4.092852 9.610862 1.934248 39 H 5.236996 3.572327 4.858627 11.445100 2.706874 40 H 7.574270 5.905851 5.351424 15.008528 4.727033 41 H 7.550157 5.245219 5.600187 13.917834 4.710083 42 H 6.351535 3.227485 2.150391 12.850268 3.920036 43 H 3.354874 7.336283 8.706456 7.738178 5.801574 44 H 7.157090 2.100975 2.148626 11.960588 4.924216 45 H 4.091573 8.405173 10.096545 5.634338 7.117402 46 H 2.458066 5.626237 7.795054 5.655193 4.718222 47 H 5.835741 9.765813 11.626141 3.488181 8.885222 48 H 4.848433 7.527404 9.715731 3.493030 7.128396 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529466 0.000000 14 C 1.532026 3.908091 3.082942 0.000000 15 C 1.506900 2.890348 3.866466 2.493470 0.000000 16 C 3.174089 3.085123 1.393271 3.863948 4.489792 17 C 3.555962 3.645974 1.394717 3.616397 4.904887 18 C 3.670941 4.385927 5.882255 4.290351 2.217115 19 C 4.451206 4.387504 2.448527 4.884613 5.827828 20 C 4.733977 4.805454 2.437880 4.682210 6.159811 21 C 4.826389 2.529662 3.451436 6.031454 5.402814 22 C 3.915480 4.530423 6.172727 4.771731 2.436427 23 C 5.072799 5.079140 2.793636 5.204059 6.524029 24 C 4.935868 5.490837 7.009847 5.344603 3.583562 25 C 5.611930 3.472436 4.080334 6.529031 6.168005 26 C 6.158718 6.669407 8.315881 6.586331 4.723248 27 C 5.211495 5.672427 6.991375 5.420237 4.117480 28 C 7.349478 7.778464 9.410128 7.667388 5.971333 29 C 6.572348 6.939334 8.257686 6.687205 5.502445 30 C 7.529360 7.897829 9.386760 7.713463 6.299076 31 C 8.909713 9.219966 10.687358 9.026560 7.716497 32 H 1.094018 2.828871 2.627412 2.153140 2.111453 33 H 2.842764 1.091827 3.461256 4.173567 2.617412 34 H 2.742325 1.089221 2.867178 4.223694 3.050072 35 H 2.163914 4.176491 3.550970 1.090368 2.747178 36 H 2.171226 4.247186 2.714194 1.092635 3.446215 37 H 2.164487 4.705741 4.023706 1.092572 2.726998 38 H 3.221839 2.417875 2.722726 3.769850 3.749320 39 H 3.734442 3.886454 2.127911 3.601473 4.925740 40 H 5.168279 5.065815 3.424041 5.673248 6.472382 41 H 5.612476 5.716063 3.422344 5.377201 7.015086 42 H 4.980537 2.865936 3.743294 6.268898 5.552625 43 H 4.951116 5.401030 7.171636 5.816147 3.496374 44 H 6.468726 4.455440 4.879429 7.253234 7.020774 45 H 6.341746 6.891231 8.599822 6.866372 4.849571 46 H 4.559771 5.025112 6.126379 4.693573 3.710010 47 H 8.288352 8.705766 10.403377 8.627847 6.867911 48 H 7.036805 7.339167 8.491981 7.036326 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621676 6.789947 0.000000 19 C 1.383619 2.782381 7.983384 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487657 4.161116 6.813666 4.212260 4.793784 22 C 6.644300 7.271891 1.367388 7.998510 8.540139 23 C 2.365483 2.384967 8.628546 1.386205 1.385152 24 C 7.888409 7.760680 1.475648 9.242643 9.133607 25 C 4.662744 4.193658 7.295952 5.277369 4.855287 26 C 9.112938 9.125329 2.510953 10.478891 10.492748 27 C 8.055391 7.514504 2.481610 9.363023 8.893299 28 C 10.298838 10.110878 3.780989 11.657789 11.491550 29 C 9.372019 8.678047 3.761301 10.661648 10.045535 30 C 10.417449 9.913668 4.270408 11.743406 11.291778 31 C 11.763997 11.132004 5.706263 13.075027 12.499813 32 H 2.754735 3.832052 4.311446 3.978479 4.800757 33 H 4.136265 4.474362 3.591137 5.461126 5.727014 34 H 2.925691 4.169649 4.659761 4.208697 5.169065 35 H 4.587832 3.832125 4.098127 5.611695 4.994814 36 H 3.412844 2.987128 5.353035 4.197508 3.843650 37 H 4.583985 4.616386 4.323909 5.549639 5.573306 38 H 4.000696 2.892921 4.896587 5.052343 4.206139 39 H 3.348492 1.083080 6.577585 3.865397 2.147660 40 H 2.151834 3.864705 8.638614 1.082374 3.408568 41 H 3.837790 2.163606 8.896312 3.398124 1.083080 42 H 3.383819 4.640789 7.060548 4.035277 5.154154 43 H 7.560134 8.308711 2.211073 8.903820 9.563798 44 H 5.548167 4.734378 8.026690 6.045181 5.287509 45 H 9.254160 9.528923 2.741255 10.620359 10.868869 46 H 7.274282 6.540504 2.666889 8.539893 7.911083 47 H 11.240549 11.147391 4.656993 12.607100 12.525799 48 H 9.695858 8.747329 4.628863 10.931718 10.082734 21 22 23 24 25 21 C 0.000000 22 C 6.862487 0.000000 23 C 4.793718 8.833703 0.000000 24 C 7.811131 2.540009 9.774894 0.000000 25 C 2.087925 7.700466 5.339140 7.992427 0.000000 26 C 8.931638 3.037013 11.082741 1.399785 9.188677 27 C 7.878772 3.763279 9.707782 1.399729 7.698341 28 C 9.957160 4.417221 12.178443 2.421144 10.001296 29 C 9.021360 4.947071 10.936425 2.420535 8.646601 30 C 9.999411 5.212817 12.114625 2.794989 9.757080 31 C 11.228726 6.624940 13.385366 4.230870 10.833710 32 H 4.830921 4.224761 4.834275 5.692925 5.969455 33 H 3.244508 3.825838 6.113910 4.578337 3.881778 34 H 2.647958 4.482014 5.158027 5.913667 4.134850 35 H 6.334703 4.872568 5.753866 4.900586 6.506172 36 H 6.022784 5.793863 4.352270 6.403390 6.492627 37 H 6.910366 4.664226 5.962952 5.391224 7.550671 38 H 3.711069 5.643518 5.102309 5.563290 3.195961 39 H 4.619198 7.250479 3.371472 7.377856 4.220330 40 H 4.692925 8.503442 2.160549 9.962289 5.997891 41 H 5.606969 9.411282 2.142773 9.805374 5.342047 42 H 1.080417 6.904645 4.870594 8.178480 3.147410 43 H 7.598908 1.079762 9.802706 2.944438 8.502111 44 H 3.131663 8.541811 5.902474 8.587337 1.080221 45 H 9.148701 2.750422 11.338869 2.161120 9.630506 46 H 7.193398 4.020112 8.789909 2.144557 6.896580 47 H 10.856397 5.083089 13.175899 3.404638 10.961661 48 H 9.290644 5.885383 11.076350 3.404059 8.677669 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722835 2.454352 2.455846 1.435882 32 H 6.807962 6.138672 8.075139 7.516939 8.387215 33 H 5.718843 4.781646 6.787680 6.016375 6.916903 34 H 6.978560 6.316681 8.182693 7.624169 8.468773 35 H 6.199241 4.730670 7.145895 5.910395 7.024117 36 H 7.666262 6.397436 8.729717 7.633925 8.718048 37 H 6.498545 5.637257 7.608807 6.883681 7.779356 38 H 6.920252 5.144996 7.755552 6.216023 7.451760 39 H 8.770527 6.954164 9.648416 8.025156 9.319320 40 H 11.140741 10.190191 12.368389 11.516013 12.542538 41 H 11.187063 9.438285 12.113417 10.512173 11.808695 42 H 9.231378 8.412727 10.340095 9.613942 10.515493 43 H 2.935193 4.300482 4.264968 5.302326 5.289535 44 H 9.786319 8.143360 10.491124 8.971776 10.120257 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148956 3.396114 47 H 2.148136 3.871910 1.084080 3.405005 2.155292 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229709 3.324495 0.000000 34 H 9.832235 2.600326 1.779572 0.000000 35 H 8.272772 3.058828 4.255707 4.717506 0.000000 36 H 10.003937 2.497822 4.736504 4.539458 1.776682 37 H 9.097649 2.479700 4.891962 4.857305 1.774824 38 H 8.616263 4.034448 2.553444 3.474544 3.463090 39 H 10.468852 4.281073 4.507419 4.623636 3.497865 40 H 13.900807 4.514707 6.141006 4.682626 6.493152 41 H 12.953338 5.773579 6.576040 6.170914 5.545590 42 H 11.793683 4.750629 3.640965 2.545053 6.731814 43 H 6.630679 5.161704 4.657641 5.256093 5.930985 44 H 11.100959 6.907153 4.770756 5.186336 7.115289 45 H 4.585071 6.837376 5.980121 7.034200 6.637965 46 H 4.601958 5.569606 4.236521 5.782456 3.917392 47 H 2.672988 8.953393 7.704709 9.042198 8.149803 48 H 2.675110 8.045872 6.466979 8.128977 6.150913 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967228 4.805638 0.000000 39 H 3.106212 4.656196 2.418283 0.000000 40 H 5.015901 6.213979 6.027259 4.947688 0.000000 41 H 4.496414 6.265197 4.757440 2.498573 4.295688 42 H 6.249210 7.040902 4.525800 5.268861 4.283334 43 H 6.834164 5.632792 6.630875 8.308575 9.340927 44 H 7.179355 8.307599 3.721487 4.599620 6.795833 45 H 7.954351 6.669020 7.476440 9.284429 11.194572 46 H 5.593550 5.068767 4.187095 5.924878 9.419191 47 H 9.702695 8.500505 8.802308 10.710319 13.280677 48 H 7.897277 7.324965 6.270147 7.989288 11.843310 41 42 43 44 45 41 H 0.000000 42 H 6.057138 0.000000 43 H 10.454125 7.573241 0.000000 44 H 5.576985 4.162659 9.346184 0.000000 45 H 11.632323 9.326049 2.300791 10.309527 0.000000 46 H 8.412653 7.795531 4.762609 7.312999 4.292192 47 H 13.167657 11.193165 4.724828 11.460910 2.458076 48 H 10.446758 9.977095 6.318513 8.879702 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483002 4.298717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832793 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785529417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363694285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000372 -0.000001053 -0.000001305 2 9 -0.000000203 -0.000001012 -0.000000649 3 9 0.000000167 0.000000733 -0.000000252 4 8 -0.000000014 0.000000657 -0.000000065 5 7 0.000000314 -0.000000689 0.000001718 6 7 0.000000853 0.000000044 -0.000000598 7 7 -0.000000257 0.000000156 0.000001283 8 7 0.000000018 -0.000000577 0.000001532 9 7 0.000000284 0.000001071 0.000000435 10 6 0.000000348 -0.000000035 0.000000293 11 6 -0.000000275 -0.000000075 -0.000000745 12 6 0.000000040 -0.000000404 0.000000670 13 6 0.000000157 0.000000364 -0.000000966 14 6 -0.000000011 0.000000119 -0.000001581 15 6 -0.000000318 -0.000000764 0.000000039 16 6 -0.000000401 -0.000000426 0.000000468 17 6 -0.000000044 0.000000972 -0.000000023 18 6 -0.000000476 -0.000000368 -0.000000770 19 6 0.000000438 -0.000000124 -0.000000139 20 6 -0.000000124 0.000001058 0.000000050 21 6 0.000000158 -0.000000901 0.000001449 22 6 0.000000413 -0.000001560 -0.000000549 23 6 -0.000000223 0.000000662 -0.000000829 24 6 0.000000091 -0.000000201 -0.000000341 25 6 -0.000000148 0.000000881 0.000002420 26 6 0.000000209 -0.000000642 -0.000000358 27 6 -0.000000076 0.000000467 -0.000000068 28 6 -0.000000028 -0.000000294 -0.000000202 29 6 0.000000244 0.000000644 0.000000485 30 6 0.000000272 0.000000581 -0.000000208 31 6 -0.000000889 0.000000224 0.000000639 32 1 0.000000215 -0.000000418 -0.000001143 33 1 0.000000008 -0.000000661 0.000000579 34 1 0.000000036 -0.000001124 0.000000236 35 1 -0.000000070 0.000001060 -0.000001146 36 1 -0.000000025 0.000000702 -0.000001421 37 1 -0.000000024 0.000000292 -0.000001779 38 1 -0.000000169 0.000000707 0.000000802 39 1 0.000000085 0.000001350 0.000000182 40 1 -0.000000104 -0.000000591 -0.000000588 41 1 -0.000000061 0.000001672 -0.000000041 42 1 -0.000000035 -0.000001183 0.000001352 43 1 0.000000101 -0.000001826 -0.000000870 44 1 0.000000051 0.000000573 0.000002433 45 1 -0.000000096 -0.000001339 -0.000000691 46 1 -0.000000032 0.000000699 0.000000138 47 1 0.000000004 -0.000000665 -0.000000352 48 1 -0.000000030 0.000001246 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 RMS 0.000000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000713 RMS 0.000000137 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 18 25 26 34 62 DE= -1.32D-11 DEPred=-5.38D-11 R= 2.45D-01 Trust test= 2.45D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 0 Eigenvalues --- 0.00001 0.00146 0.00224 0.00350 0.00472 Eigenvalues --- 0.00553 0.00954 0.01181 0.01510 0.01575 Eigenvalues --- 0.01677 0.01798 0.01901 0.02025 0.02108 Eigenvalues --- 0.02129 0.02147 0.02159 0.02186 0.02194 Eigenvalues --- 0.02210 0.02213 0.02224 0.02249 0.02255 Eigenvalues --- 0.02277 0.02284 0.02303 0.02340 0.02467 Eigenvalues --- 0.02510 0.02770 0.03067 0.03848 0.04714 Eigenvalues --- 0.04780 0.05115 0.05145 0.05495 0.05645 Eigenvalues --- 0.05692 0.05702 0.06358 0.06891 0.07225 Eigenvalues --- 0.07902 0.08041 0.08371 0.09318 0.12158 Eigenvalues --- 0.13211 0.14587 0.15324 0.15745 0.15825 Eigenvalues --- 0.15952 0.15983 0.15999 0.16001 0.16006 Eigenvalues --- 0.16025 0.16048 0.16073 0.16385 0.17022 Eigenvalues --- 0.17513 0.18926 0.20328 0.21198 0.22023 Eigenvalues --- 0.22423 0.22751 0.23090 0.23230 0.23398 Eigenvalues --- 0.24089 0.24201 0.24307 0.24767 0.24965 Eigenvalues --- 0.25178 0.25779 0.25847 0.26414 0.26955 Eigenvalues --- 0.27554 0.28029 0.29516 0.30432 0.30950 Eigenvalues --- 0.31558 0.32541 0.32745 0.33767 0.34255 Eigenvalues --- 0.34515 0.34538 0.34717 0.34817 0.34972 Eigenvalues --- 0.35229 0.35420 0.35485 0.35497 0.35622 Eigenvalues --- 0.35648 0.35664 0.35798 0.36065 0.36324 Eigenvalues --- 0.36686 0.37958 0.40986 0.41238 0.42155 Eigenvalues --- 0.42818 0.43448 0.44449 0.44935 0.45859 Eigenvalues --- 0.46306 0.46601 0.47154 0.47384 0.47725 Eigenvalues --- 0.47936 0.48340 0.49573 0.49840 0.51239 Eigenvalues --- 0.52807 0.53496 0.54754 0.56167 0.60859 Eigenvalues --- 0.61864 0.65625 1.26817 Eigenvalue 1 is 5.12D-06 Eigenvector: D66 D64 D68 D65 D63 1 0.38833 0.37826 0.35622 0.35487 0.34480 D67 D60 D62 D61 D54 1 0.32275 0.12628 0.12586 0.12274 0.11346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.28855635D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49921 0.50079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 0.00000 1.87907 A24 1.89662 0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 -0.00000 0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 0.00000 1.89346 A36 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-3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D117 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.581376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719720 2.594766 2 9 0 -3.548503 -0.954836 1.778530 3 9 0 -6.994534 -0.945066 -1.382991 4 8 0 -0.814691 0.222579 -1.278029 5 7 0 -2.097943 2.014387 0.698573 6 7 0 1.549809 -1.063092 0.252817 7 7 0 -1.832672 2.723068 -0.422923 8 7 0 -3.638122 3.568447 0.633379 9 7 0 8.612142 1.019715 -1.665173 10 6 0 -1.509662 -0.228790 -0.144027 11 6 0 -0.881546 -1.592055 0.276929 12 6 0 -1.347330 0.810982 0.992390 13 6 0 -2.997373 -0.431839 -0.467393 14 6 0 -0.813234 -2.562911 -0.906234 15 6 0 0.483071 -1.423741 0.893567 16 6 0 -3.942579 -0.781201 0.494760 17 6 0 -3.470307 -0.266422 -1.769009 18 6 0 2.649740 -0.992362 1.080794 19 6 0 -5.287166 -0.959087 0.221186 20 6 0 -4.810819 -0.435681 -2.096703 21 6 0 -3.181647 2.524966 1.303399 22 6 0 2.404307 -1.311095 2.387668 23 6 0 -5.698478 -0.778903 -1.090271 24 6 0 3.943156 -0.575762 0.505416 25 6 0 -2.782843 3.642502 -0.414594 26 6 0 5.141582 -0.713987 1.215391 27 6 0 3.975156 -0.026220 -0.781525 28 6 0 6.343820 -0.303498 0.662322 29 6 0 5.172792 0.385660 -1.344624 30 6 0 6.363281 0.250393 -0.622601 31 6 0 7.607148 0.675845 -1.200131 32 1 0 -1.539513 -2.010874 1.044096 33 1 0 -0.290319 1.069773 1.080935 34 1 0 -1.705016 0.422723 1.945132 35 1 0 -0.146069 -2.170499 -1.674223 36 1 0 -1.805653 -2.709209 -1.339306 37 1 0 -0.434480 -3.531952 -0.572738 38 1 0 -0.993020 1.173774 -1.371710 39 1 0 -2.753565 -0.004791 -2.537704 40 1 0 -5.985370 -1.226409 1.003863 41 1 0 -5.166835 -0.304939 -3.111209 42 1 0 -3.589782 2.111648 2.214384 43 1 0 3.087510 -1.316050 3.223788 44 1 0 -2.853467 4.391694 -1.189579 45 1 0 5.144379 -1.157937 2.204996 46 1 0 3.046690 0.073359 -1.331459 47 1 0 7.268798 -0.414916 1.216606 48 1 0 5.191297 0.813146 -2.340755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606260 4.266449 6.290061 0.000000 5 N 5.064267 3.476596 6.088339 2.960449 0.000000 6 N 2.560556 5.322811 8.700322 3.096337 4.793294 7 N 5.959213 4.617083 6.404823 2.831949 1.352905 8 N 7.145811 4.666851 5.975203 4.777036 2.188951 9 N 9.352720 12.792156 15.732398 9.468395 11.012837 10 C 3.850647 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367304 2.390661 3.829337 12 C 3.656307 2.929384 6.373151 2.405145 1.448424 13 C 5.007415 2.370958 4.132677 2.418572 2.855253 14 C 3.925555 4.156388 6.407277 2.810194 5.017722 15 C 1.747182 4.154109 7.831119 3.018341 4.303530 16 C 5.225520 1.354072 3.587092 3.732832 3.355522 17 C 6.241877 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237505 9.954120 4.363761 5.632683 19 C 6.530948 2.334156 2.342795 4.862819 4.386409 20 C 7.387512 4.108576 2.353183 4.131897 4.601750 21 C 5.927780 3.531198 5.813426 4.191328 1.341984 22 C 1.717087 5.994491 10.133611 5.113848 5.846548 23 C 7.486022 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608513 11.105653 5.143455 6.575792 25 C 7.091321 5.150878 6.302532 4.039184 2.087819 26 C 4.712210 8.711643 12.413312 6.524684 7.753828 27 C 4.967133 8.001353 11.024524 4.821934 6.575506 28 C 6.085795 9.976383 13.509501 7.435456 8.754271 29 C 6.286278 9.360129 12.239940 5.990074 7.725994 30 C 6.763712 10.269444 13.432741 7.207887 8.743539 31 C 8.195601 11.661050 14.692512 8.434388 9.979256 32 H 2.780062 2.385509 6.064977 3.302415 4.078475 33 H 3.339775 3.898903 7.421388 2.560745 2.075090 34 H 3.322128 2.307351 6.397362 3.349851 2.059537 35 H 4.385139 4.997590 6.963331 2.516118 5.191651 36 H 4.794227 3.979479 5.480748 3.095342 5.152741 37 H 3.836532 4.676230 7.098084 3.839075 5.928339 38 H 5.209748 4.580992 6.364573 0.972290 2.492700 39 H 6.446270 4.490477 4.494808 2.323297 3.870453 40 H 6.937741 2.571416 2.606653 5.834597 5.070311 41 H 8.340401 5.191427 2.595570 4.751840 5.414038 42 H 5.801128 3.097579 5.820390 4.844240 2.129021 43 H 2.454608 6.801170 11.090881 6.153121 6.660138 44 H 8.040630 6.154521 6.757725 4.641761 3.128502 45 H 4.447791 8.705707 12.659865 7.039020 8.048861 46 H 4.889545 7.363817 10.092870 3.864633 5.861387 47 H 6.789965 10.845334 14.507984 8.483655 9.690495 48 H 7.106667 9.822341 12.349215 6.127810 7.988336 6 7 8 9 10 6 N 0.000000 7 N 5.121799 0.000000 8 N 6.964956 2.256122 0.000000 9 N 7.608766 10.655456 12.721963 0.000000 10 C 3.195921 2.982547 4.421958 10.311332 0.000000 11 C 2.488347 4.473782 5.861446 10.036096 1.558917 12 C 3.528816 2.427909 3.602809 10.310058 1.548845 13 C 4.646940 3.363323 4.198160 11.761060 1.535929 14 C 3.029328 5.405037 6.924157 10.111820 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544699 16 C 5.504937 4.192106 4.362493 12.865832 2.575323 17 C 5.470286 3.664812 4.528339 12.151152 2.546784 18 C 1.378549 6.013120 7.780640 6.865786 4.402710 19 C 6.837840 5.089860 4.836095 14.165620 3.864744 20 C 6.809662 4.652805 4.986142 13.508527 3.841014 21 C 6.030304 2.199810 1.321419 12.254455 3.531819 22 C 2.312847 6.490447 7.962312 7.771449 4.785396 23 C 7.377148 5.258670 5.110332 14.434659 4.329455 24 C 2.455484 6.715972 8.640984 5.390403 5.502308 25 C 6.431169 1.322214 1.354708 11.759619 4.084250 26 C 3.734870 7.945921 9.785765 4.831994 6.806063 27 C 2.833244 6.435685 8.537305 4.834921 5.525456 28 C 4.871059 8.785949 10.706632 3.509047 7.895123 29 C 4.216243 7.442415 9.574697 3.511966 6.817197 30 C 5.065679 8.563156 10.612022 2.595417 7.902017 31 C 6.467326 9.690479 11.755212 1.159536 9.222253 32 H 3.326910 4.964705 5.975088 10.935297 2.142043 33 H 2.936149 2.715479 4.201364 9.316514 2.161850 34 H 3.957963 3.303872 3.918313 10.946893 2.197092 35 H 2.795682 5.325165 7.103166 9.321149 2.823317 36 H 4.062473 5.509095 6.830695 11.069848 2.769256 37 H 3.273257 6.411136 7.882493 10.185895 3.500098 38 H 3.756147 2.001381 4.092848 9.610879 1.934247 39 H 5.236987 3.572332 4.858625 11.445096 2.706872 40 H 7.574277 5.905844 5.351400 15.008537 4.727035 41 H 7.550151 5.245221 5.600180 13.917828 4.710083 42 H 6.351545 3.227485 2.150390 12.850302 3.920032 43 H 3.354874 7.336291 8.706472 7.738172 5.801577 44 H 7.157097 2.100975 2.148626 11.960629 4.924212 45 H 4.091568 8.405201 10.096584 5.634337 7.117407 46 H 2.458069 5.626240 7.795058 5.655193 4.718224 47 H 5.835739 9.765846 11.626187 3.488179 8.885231 48 H 4.848435 7.527419 9.715750 3.493030 7.128401 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506901 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489797 17 C 3.555959 3.645977 1.394717 3.616390 4.904884 18 C 3.670941 4.385936 5.882257 4.290349 2.217115 19 C 4.451207 4.387505 2.448527 4.884608 5.827832 20 C 4.733975 4.805458 2.437880 4.682202 6.159809 21 C 4.826382 2.529662 3.451428 6.031447 5.402814 22 C 3.915480 4.530430 6.172731 4.771730 2.436427 23 C 5.072799 5.079143 2.793635 5.204052 6.524030 24 C 4.935869 5.490851 7.009851 5.344601 3.583562 25 C 5.611926 3.472435 4.080326 6.529029 6.168005 26 C 6.158716 6.669426 8.315886 6.586323 4.723246 27 C 5.211498 5.672436 6.991377 5.420243 4.117482 28 C 7.349477 7.778483 9.410133 7.667381 5.971332 29 C 6.572351 6.939346 8.257689 6.687209 5.502446 30 C 7.529361 7.897846 9.386765 7.713462 6.299076 31 C 8.909714 9.219983 10.687363 9.026558 7.716496 32 H 1.094018 2.828865 2.627414 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742322 1.089221 2.867182 4.223692 3.050072 35 H 2.163913 4.176491 3.550959 1.090368 2.747182 36 H 2.171227 4.247188 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726995 38 H 3.221839 2.417876 2.722722 3.769855 3.749321 39 H 3.734437 3.886456 2.127910 3.601465 4.925733 40 H 5.168283 5.065818 3.424042 5.673244 6.472390 41 H 5.612473 5.716067 3.422344 5.377192 7.015082 42 H 4.980531 2.865937 3.743287 6.268890 5.552627 43 H 4.951116 5.401037 7.171641 5.816145 3.496374 44 H 6.468722 4.455439 4.879419 7.253231 7.020773 45 H 6.341740 6.891251 8.599826 6.866357 4.849567 46 H 4.559776 5.025114 6.126380 4.693586 3.710013 47 H 8.288350 8.705789 10.403384 8.627837 6.867909 48 H 7.036809 7.339176 8.491984 7.036335 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621684 6.789944 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754798 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161113 6.813679 4.212246 4.793780 22 C 6.644310 7.271891 1.367388 7.998520 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888417 7.760678 1.475648 9.242649 9.133605 25 C 4.662730 4.193654 7.295965 5.277354 4.855281 26 C 9.112948 9.125327 2.510953 10.478898 10.492746 27 C 8.055397 7.514501 2.481610 9.363027 8.893296 28 C 10.298849 10.110877 3.780989 11.657797 11.491548 29 C 9.372027 8.678045 3.761301 10.661652 10.045533 30 C 10.417458 9.913667 4.270407 11.743412 11.291775 31 C 11.764006 11.132003 5.706262 13.075033 12.499810 32 H 2.754740 3.832054 4.311445 3.978484 4.800760 33 H 4.136267 4.474362 3.591149 5.461128 5.727015 34 H 2.925696 4.169654 4.659769 4.208703 5.169072 35 H 4.587824 3.832107 4.098131 5.611682 4.994795 36 H 3.412838 2.987126 5.353035 4.197499 3.843645 37 H 4.583988 4.616383 4.323899 5.549641 5.573304 38 H 4.000692 2.892916 4.896593 5.052337 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383806 4.640788 7.060563 4.035264 5.154153 43 H 7.560145 8.308712 2.211072 8.903832 9.563800 44 H 5.548153 4.734371 8.026702 6.045163 5.287499 45 H 9.254169 9.528920 2.741253 10.620366 10.868866 46 H 7.274286 6.540500 2.666888 8.539895 7.911079 47 H 11.240560 11.147390 4.656993 12.607109 12.525797 48 H 9.695864 8.747328 4.628862 10.931722 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862499 0.000000 23 C 4.793709 8.833709 0.000000 24 C 7.811152 2.540008 9.774895 0.000000 25 C 2.087925 7.700476 5.339128 7.992448 0.000000 26 C 8.931669 3.037013 11.082743 1.399785 9.188709 27 C 7.878787 3.763277 9.707782 1.399728 7.698357 28 C 9.957194 4.417220 12.178445 2.421144 10.001332 29 C 9.021380 4.947069 10.936426 2.420534 8.646624 30 C 9.999440 5.212815 12.114627 2.794989 9.757112 31 C 11.228758 6.624937 13.385366 4.230869 10.833745 32 H 4.830910 4.224760 4.834280 5.692924 5.969448 33 H 3.244511 3.825846 6.113912 4.578353 3.881780 34 H 2.647959 4.482020 5.158034 5.913679 4.134851 35 H 6.334695 4.872572 5.753849 4.900590 6.506168 36 H 6.022777 5.793861 4.352261 6.403390 6.492628 37 H 6.910360 4.664217 5.962951 5.391212 7.550669 38 H 3.711067 5.643521 5.102302 5.563300 3.195959 39 H 4.619199 7.250473 3.371472 7.377849 4.220331 40 H 4.692910 8.503457 2.160548 9.962300 5.997874 41 H 5.606969 9.411280 2.142773 9.805369 5.342044 42 H 1.080417 6.904658 4.870588 8.178502 3.147410 43 H 7.598922 1.079762 9.802714 2.944435 8.502123 44 H 3.131663 8.541820 5.902459 8.587358 1.080221 45 H 9.148735 2.750422 11.338871 2.161119 9.630541 46 H 7.193402 4.020109 8.789908 2.144556 6.896584 47 H 10.856437 5.083089 13.175902 3.404638 10.961703 48 H 9.290661 5.885380 11.076350 3.404059 8.677688 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138674 8.075137 7.516941 8.387214 33 H 5.718867 4.781656 6.787703 6.016389 6.916922 34 H 6.978578 6.316689 8.182711 7.624179 8.468788 35 H 6.199239 4.730681 7.145894 5.910404 7.024120 36 H 7.666256 6.397445 8.729712 7.633934 8.718050 37 H 6.498523 5.637254 7.608787 6.883676 7.779342 38 H 6.920266 5.145004 7.755568 6.216035 7.451775 39 H 8.770520 6.954157 9.648409 8.025150 9.319313 40 H 11.140754 10.190198 12.368401 11.516021 12.542548 41 H 11.187058 9.438279 12.113411 10.512166 11.808689 42 H 9.231410 8.412743 10.340130 9.613963 10.515523 43 H 2.935192 4.300478 4.264965 5.302321 5.289530 44 H 9.786352 8.143375 10.491161 8.971800 10.120290 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229729 3.324490 0.000000 34 H 9.832251 2.600318 1.779572 0.000000 35 H 8.272775 3.058827 4.255710 4.717504 0.000000 36 H 10.003939 2.497820 4.736508 4.539455 1.776682 37 H 9.097634 2.479703 4.891962 4.857302 1.774825 38 H 8.616279 4.034446 2.553443 3.474544 3.463091 39 H 10.468846 4.281072 4.507418 4.623639 3.497845 40 H 13.900817 4.514714 6.141010 4.682633 6.493142 41 H 12.953331 5.773581 6.576041 6.170921 5.545569 42 H 11.793714 4.750618 3.640971 2.545055 6.731806 43 H 6.630674 5.161703 4.657649 5.256101 5.930989 44 H 11.100996 6.907145 4.770757 5.186336 7.115284 45 H 4.585071 6.837369 5.980146 7.034219 6.637957 46 H 4.601957 5.569610 4.236522 5.782458 3.917410 47 H 2.672987 8.953390 7.704736 9.042219 8.149799 48 H 2.675109 8.045876 6.466989 8.128985 6.150926 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805640 0.000000 39 H 3.106215 4.656190 2.418279 0.000000 40 H 5.015891 6.213982 6.027254 4.947688 0.000000 41 H 4.496410 6.265192 4.757434 2.498574 4.295687 42 H 6.249199 7.040895 4.525799 5.268863 4.283319 43 H 6.834161 5.632782 6.630878 8.308570 9.340944 44 H 7.179356 8.307596 3.721484 4.599620 6.795814 45 H 7.954337 6.668989 7.476454 9.284420 11.194585 46 H 5.593567 5.068774 4.187098 5.924870 9.419195 47 H 9.702687 8.500480 8.802326 10.710312 13.280691 48 H 7.897291 7.324966 6.270158 7.989283 11.843317 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454125 7.573258 0.000000 44 H 5.576979 4.162660 9.346194 0.000000 45 H 11.632316 9.326084 2.300793 10.309563 0.000000 46 H 8.412646 7.795537 4.762604 7.313002 4.292191 47 H 13.167651 11.193205 4.724827 11.460954 2.458078 48 H 10.446752 9.977112 6.318507 8.879721 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0784141897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0362306446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3030 1919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3122 591. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000144 -0.000001425 -0.000000858 2 9 0.000000021 -0.000001001 -0.000000455 3 9 0.000000009 0.000000741 -0.000000385 4 8 -0.000000006 0.000000595 0.000000186 5 7 -0.000000029 -0.000000503 0.000001282 6 7 -0.000000118 -0.000000145 -0.000000741 7 7 -0.000000066 0.000000145 0.000001444 8 7 0.000000139 -0.000000443 0.000002107 9 7 -0.000000058 0.000000902 0.000000507 10 6 0.000000032 0.000000058 -0.000000128 11 6 0.000000070 -0.000000285 -0.000000810 12 6 0.000000008 -0.000000584 0.000000557 13 6 -0.000000054 0.000000207 0.000000040 14 6 -0.000000004 0.000000509 -0.000001300 15 6 -0.000000031 -0.000000455 -0.000000749 16 6 -0.000000005 -0.000000255 -0.000000382 17 6 -0.000000054 0.000000948 -0.000000088 18 6 0.000000085 -0.000000610 -0.000000383 19 6 0.000000049 -0.000000142 -0.000000429 20 6 0.000000008 0.000001159 -0.000000161 21 6 -0.000000084 -0.000000549 0.000001436 22 6 -0.000000066 -0.000001350 -0.000000590 23 6 -0.000000073 0.000000552 -0.000000165 24 6 0.000000082 -0.000000270 -0.000000264 25 6 -0.000000082 0.000000357 0.000002141 26 6 0.000000016 -0.000000683 -0.000000367 27 6 -0.000000029 0.000000395 -0.000000019 28 6 0.000000011 -0.000000380 -0.000000052 29 6 -0.000000111 0.000000753 0.000000068 30 6 -0.000000043 0.000000297 0.000000184 31 6 0.000000177 0.000000723 0.000000275 32 1 -0.000000013 -0.000000554 -0.000001035 33 1 0.000000063 -0.000000585 0.000000655 34 1 0.000000027 -0.000001104 0.000000311 35 1 -0.000000015 0.000000914 -0.000001151 36 1 -0.000000014 0.000000721 -0.000001404 37 1 -0.000000001 0.000000315 -0.000001870 38 1 -0.000000018 0.000000795 0.000000719 39 1 -0.000000021 0.000001373 0.000000045 40 1 0.000000021 -0.000000567 -0.000000565 41 1 -0.000000042 0.000001696 -0.000000065 42 1 0.000000084 -0.000001246 0.000001199 43 1 0.000000024 -0.000001780 -0.000000733 44 1 -0.000000001 0.000000624 0.000002500 45 1 0.000000024 -0.000001174 -0.000000672 46 1 -0.000000056 0.000000688 0.000000017 47 1 0.000000017 -0.000000627 -0.000000263 48 1 -0.000000014 0.000001250 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002500 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000069 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 26 34 63 DE= -4.73D-11 DEPred=-2.58D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 0 Eigenvalues --- 0.00001 0.00175 0.00210 0.00298 0.00457 Eigenvalues --- 0.00585 0.00978 0.01190 0.01508 0.01569 Eigenvalues --- 0.01678 0.01801 0.01894 0.02015 0.02107 Eigenvalues --- 0.02128 0.02150 0.02162 0.02184 0.02194 Eigenvalues --- 0.02210 0.02213 0.02223 0.02249 0.02262 Eigenvalues --- 0.02278 0.02284 0.02307 0.02340 0.02479 Eigenvalues --- 0.02509 0.02754 0.03007 0.03874 0.04645 Eigenvalues --- 0.04769 0.05101 0.05141 0.05532 0.05660 Eigenvalues --- 0.05689 0.05771 0.06325 0.06979 0.07179 Eigenvalues --- 0.07821 0.08086 0.08439 0.09299 0.12173 Eigenvalues --- 0.13370 0.14797 0.15315 0.15690 0.15825 Eigenvalues --- 0.15961 0.15979 0.15999 0.16001 0.16006 Eigenvalues --- 0.16029 0.16046 0.16073 0.16358 0.16990 Eigenvalues --- 0.17506 0.18872 0.20305 0.21158 0.22021 Eigenvalues --- 0.22402 0.22765 0.23097 0.23181 0.23515 Eigenvalues --- 0.24069 0.24191 0.24286 0.24727 0.24968 Eigenvalues --- 0.25217 0.25660 0.25846 0.26448 0.26882 Eigenvalues --- 0.27572 0.28020 0.29542 0.30219 0.31050 Eigenvalues --- 0.31571 0.32591 0.32810 0.33652 0.34138 Eigenvalues --- 0.34513 0.34544 0.34713 0.34825 0.34963 Eigenvalues --- 0.35201 0.35414 0.35485 0.35499 0.35610 Eigenvalues --- 0.35646 0.35680 0.35803 0.36075 0.36324 Eigenvalues --- 0.36765 0.37806 0.40830 0.41095 0.42108 Eigenvalues --- 0.42988 0.43283 0.44456 0.44903 0.45873 Eigenvalues --- 0.46272 0.46511 0.47101 0.47244 0.47575 Eigenvalues --- 0.47908 0.48332 0.49464 0.50159 0.51253 Eigenvalues --- 0.52783 0.53523 0.54691 0.56208 0.60841 Eigenvalues --- 0.61681 0.65234 1.26897 Eigenvalue 1 is 7.03D-06 Eigenvector: D66 D64 D68 D65 D63 1 -0.39135 -0.38293 -0.36711 -0.36019 -0.35177 D67 D92 D91 D90 D60 1 -0.33595 -0.12094 -0.10447 -0.10147 -0.10114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-8.86811956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00044130 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00001 -0.00001 3.30169 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00001 0.00001 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60507 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49863 R13 2.49712 -0.00000 0.00000 0.00001 0.00001 2.49713 R14 2.56003 -0.00000 0.00000 -0.00001 -0.00001 2.56002 R15 2.19121 -0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00001 -0.00001 2.94592 R17 2.92689 0.00000 0.00000 0.00001 0.00001 2.92690 R18 2.90248 0.00000 0.00000 0.00001 0.00001 2.90249 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00001 0.00001 2.63291 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62733 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 0.00001 0.00001 2.61955 R35 2.04539 -0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61755 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04170 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00001 -0.00001 2.64350 R50 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00002 -0.00002 2.71340 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00001 -0.00001 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09643 A4 1.90991 -0.00000 0.00000 -0.00001 -0.00001 1.90989 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00001 0.00001 1.79070 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00001 -0.00001 1.87515 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00001 0.00001 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00001 -0.00001 1.90870 A14 1.92276 0.00000 0.00000 0.00001 0.00001 1.92277 A15 1.94292 0.00000 0.00000 -0.00001 -0.00001 1.94292 A16 1.95810 -0.00000 0.00000 -0.00001 -0.00001 1.95809 A17 1.85648 0.00000 0.00000 -0.00001 -0.00001 1.85647 A18 1.92456 0.00000 0.00000 0.00001 0.00001 1.92457 A19 1.90263 -0.00000 0.00000 0.00001 0.00001 1.90264 A20 1.87595 0.00000 0.00000 0.00001 0.00001 1.87596 A21 1.93329 0.00000 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D102 0.02638 -0.00000 0.00000 -0.00001 -0.00001 0.02637 D103 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 -0.00000 0.00000 0.00001 0.00001 -3.11709 D105 3.13141 -0.00000 0.00000 0.00002 0.00002 3.13144 D106 -0.00902 -0.00000 0.00000 0.00002 0.00002 -0.00900 D107 -0.00834 0.00000 0.00000 0.00001 0.00001 -0.00833 D108 3.13441 -0.00000 0.00000 0.00001 0.00001 3.13441 D109 -0.00489 -0.00000 0.00000 -0.00001 -0.00001 -0.00490 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D111 3.12248 0.00000 0.00000 -0.00002 -0.00002 3.12246 D112 -0.01228 0.00000 0.00000 -0.00001 -0.00001 -0.01230 D113 0.00148 -0.00000 0.00000 -0.00001 -0.00001 0.00147 D114 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D115 -3.14128 -0.00000 0.00000 -0.00001 -0.00001 -3.14129 D116 0.00178 0.00000 0.00000 -0.00001 -0.00001 0.00177 D117 -0.00211 0.00000 0.00000 0.00001 0.00001 -0.00211 D118 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002271 0.000006 NO RMS Displacement 0.000441 0.000004 NO Predicted change in Energy=-1.388012D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749419 -1.719028 2.594831 2 9 0 -3.548592 -0.955062 1.778420 3 9 0 -6.994416 -0.945447 -1.383321 4 8 0 -0.814715 0.222983 -1.277850 5 7 0 -2.098285 2.014425 0.698897 6 7 0 1.549917 -1.062971 0.252769 7 7 0 -1.833054 2.723270 -0.422507 8 7 0 -3.638671 3.568295 0.633778 9 7 0 8.612486 1.018743 -1.665448 10 6 0 -1.509709 -0.228587 -0.143943 11 6 0 -0.881464 -1.591827 0.276887 12 6 0 -1.347549 0.811074 0.992605 13 6 0 -2.997380 -0.431775 -0.467421 14 6 0 -0.813047 -2.562554 -0.906374 15 6 0 0.483126 -1.423419 0.893555 16 6 0 -3.942605 -0.781346 0.494644 17 6 0 -3.470254 -0.266307 -1.769052 18 6 0 2.649811 -0.992121 1.080781 19 6 0 -5.287150 -0.959381 0.220965 20 6 0 -4.810724 -0.435702 -2.096847 21 6 0 -3.182102 2.524792 1.303704 22 6 0 2.404299 -1.310541 2.387716 23 6 0 -5.698404 -0.779128 -1.090505 24 6 0 3.943285 -0.575759 0.505365 25 6 0 -2.783343 3.642582 -0.414134 26 6 0 5.141645 -0.713709 1.215508 27 6 0 3.975411 -0.026745 -0.781797 28 6 0 6.343938 -0.303461 0.662381 29 6 0 5.173105 0.384878 -1.344956 30 6 0 6.363522 0.249895 -0.622769 31 6 0 7.607442 0.675083 -1.200354 32 1 0 -1.539403 -2.010774 1.044007 33 1 0 -0.290571 1.069979 1.081219 34 1 0 -1.705221 0.422663 1.945291 35 1 0 -0.145977 -2.169956 -1.674354 36 1 0 -1.805462 -2.708961 -1.339418 37 1 0 -0.434125 -3.531566 -0.572990 38 1 0 -0.993143 1.174169 -1.371430 39 1 0 -2.753502 -0.004535 -2.537686 40 1 0 -5.985378 -1.226873 1.003563 41 1 0 -5.166689 -0.304919 -3.111365 42 1 0 -3.590237 2.111314 2.214620 43 1 0 3.087469 -1.315373 3.223861 44 1 0 -2.854016 4.391847 -1.189042 45 1 0 5.144344 -1.157259 2.205291 46 1 0 3.046996 0.072624 -1.331852 47 1 0 7.268863 -0.414657 1.216795 48 1 0 5.191709 0.811944 -2.341264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441066 0.000000 3 F 8.740201 4.676580 0.000000 4 O 4.606037 4.266457 6.290076 0.000000 5 N 5.063858 3.476581 6.088396 2.960464 0.000000 6 N 2.560559 5.322974 8.700358 3.096443 4.793618 7 N 5.958817 4.617063 6.404865 2.831971 1.352906 8 N 7.145408 4.666806 5.975248 4.777046 2.188959 9 N 9.352711 12.792496 15.732547 9.468664 11.013725 10 C 3.850449 2.894873 5.668506 1.404520 2.467368 11 C 2.837045 3.126282 6.367282 2.390648 3.829334 12 C 3.655929 2.929391 6.373186 2.405146 1.448421 13 C 5.007286 2.370963 4.132678 2.418580 2.855270 14 C 3.925720 4.156364 6.407171 2.810197 5.017715 15 C 1.747179 4.154166 7.831109 3.018283 4.303528 16 C 5.225430 1.354069 3.587093 3.732842 3.355528 17 C 6.241756 3.614565 3.609673 2.744553 3.629712 18 C 2.536185 6.237650 9.954150 4.363778 5.632901 19 C 6.530886 2.334153 2.342794 4.862829 4.386434 20 C 7.387419 4.108577 2.353183 4.131913 4.601807 21 C 5.927383 3.531154 5.813467 4.191332 1.341985 22 C 1.717086 5.994541 10.133601 5.113719 5.846433 23 C 7.485956 3.589342 1.339049 4.988961 4.895585 24 C 3.984183 7.608729 11.105724 5.143580 6.576251 25 C 7.090919 5.150847 6.302576 4.039203 2.087830 26 C 4.712202 8.711793 12.413364 6.524757 7.754108 27 C 4.967138 8.001694 11.024652 4.822213 6.576368 28 C 6.085790 9.976587 13.509580 7.435587 8.754717 29 C 6.286282 9.360498 12.240091 5.990385 7.726958 30 C 6.763709 10.269744 13.432862 7.208117 8.744287 31 C 8.195589 11.661370 14.692646 8.434639 9.980087 32 H 2.780086 2.385525 6.064982 3.302402 4.078440 33 H 3.339336 3.898921 7.421417 2.560729 2.075085 34 H 3.321746 2.307377 6.397419 3.349852 2.059540 35 H 4.385318 4.997540 6.963134 2.516064 5.191615 36 H 4.794340 3.979394 5.480616 3.095426 5.152751 37 H 3.836817 4.676260 7.098033 3.839051 5.928334 38 H 5.209447 4.580994 6.364605 0.972291 2.492714 39 H 6.446136 4.490483 4.494800 2.323326 3.870526 40 H 6.937711 2.571422 2.606641 5.834611 5.070338 41 H 8.340306 5.191428 2.595573 4.751855 5.414107 42 H 5.800750 3.097526 5.820430 4.844241 2.129020 43 H 2.454606 6.801208 11.090869 6.152965 6.659958 44 H 8.040226 6.154486 6.757763 4.641774 3.128510 45 H 4.447774 8.705759 12.659877 7.039014 8.048881 46 H 4.889552 7.364218 10.093021 3.865014 5.862461 47 H 6.789958 10.845497 14.508049 8.483754 9.690827 48 H 7.106673 9.822778 12.349402 6.128202 7.989528 6 7 8 9 10 6 N 0.000000 7 N 5.122120 0.000000 8 N 6.965288 2.256116 0.000000 9 N 7.608743 10.656436 12.723109 0.000000 10 C 3.196074 2.982551 4.421951 10.311627 0.000000 11 C 2.488350 4.473783 5.861435 10.036077 1.558913 12 C 3.529123 2.427911 3.602814 10.310707 1.548848 13 C 4.647041 3.363329 4.198149 11.761304 1.535933 14 C 3.029185 5.405041 6.924127 10.111506 2.552261 15 C 1.295597 4.928665 6.478728 8.865616 2.544684 16 C 5.505054 4.192100 4.362467 12.866104 2.575329 17 C 5.470334 3.664856 4.528369 12.151325 2.546790 18 C 1.378546 6.013326 7.780888 6.865773 4.402788 19 C 6.837926 5.089867 4.836088 14.165854 3.864748 20 C 6.809693 4.652852 4.986182 13.508667 3.841020 21 C 6.030631 2.199802 1.321423 12.255462 3.531809 22 C 2.312846 6.490312 7.962213 7.771441 4.785330 23 C 7.377202 5.258701 5.110356 14.434835 4.329462 24 C 2.455482 6.716445 8.641512 5.390390 5.502479 25 C 6.431495 1.322215 1.354704 11.760750 4.084250 26 C 3.734884 7.946216 9.786109 4.831980 6.806171 27 C 2.833215 6.436609 8.538291 4.834910 5.525770 28 C 4.871065 8.786426 10.707185 3.509034 7.895286 29 C 4.216217 7.443471 9.575852 3.511957 6.817535 30 C 5.065666 8.563968 10.612943 2.595409 7.902277 31 C 6.467303 9.691392 11.756265 1.159538 9.222530 32 H 3.326903 4.964681 5.975050 10.935263 2.142030 33 H 2.936529 2.715477 4.201376 9.317255 2.161849 34 H 3.958239 3.303876 3.918328 10.947503 2.197100 35 H 2.795582 5.325129 7.103091 9.320867 2.823266 36 H 4.062377 5.509139 6.830674 11.069585 2.769275 37 H 3.272960 6.411132 7.882477 10.185281 3.500090 38 H 3.756324 2.001404 4.092862 9.611385 1.934242 39 H 5.237016 3.572411 4.858685 11.445242 2.706885 40 H 7.574380 5.905853 5.351394 15.008799 4.727045 41 H 7.550155 5.245284 5.600243 13.917917 4.710087 42 H 6.351860 3.227479 2.150396 12.851268 3.920020 43 H 3.354871 7.336087 8.706302 7.738169 5.801487 44 H 7.157408 2.100973 2.148626 11.961834 4.924206 45 H 4.091593 8.405231 10.096627 5.634325 7.117425 46 H 2.458016 5.627408 7.796253 5.655185 4.718624 47 H 5.835752 9.766207 11.626613 3.488163 8.885357 48 H 4.848398 7.528751 9.717199 3.493023 7.128810 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525236 2.529484 0.000000 14 C 1.532024 3.908091 3.082890 0.000000 15 C 1.506900 2.890353 3.866463 2.493479 0.000000 16 C 3.174096 3.085139 1.393277 3.863896 4.489820 17 C 3.555939 3.646008 1.394716 3.616312 4.904855 18 C 3.670940 4.386135 5.882320 4.290271 2.217114 19 C 4.451200 4.387527 2.448528 4.884532 5.827847 20 C 4.733954 4.805491 2.437880 4.682109 6.159785 21 C 4.826369 2.529663 3.451419 6.031414 5.402822 22 C 3.915477 4.530337 6.172696 4.771780 2.436424 23 C 5.072785 5.079175 2.793638 5.203962 6.524026 24 C 4.935869 5.491232 7.009984 5.344441 3.583562 25 C 5.611923 3.472442 4.080323 6.529018 6.168001 26 C 6.158729 6.669654 8.315977 6.586271 4.723256 27 C 5.211480 5.673125 6.991616 5.419886 4.117469 28 C 7.349485 7.778831 9.410268 7.667263 5.971337 29 C 6.572332 6.940084 8.257955 6.686832 5.502434 30 C 7.529352 7.898416 9.386975 7.713199 6.299069 31 C 8.909694 9.220598 10.687590 9.026259 7.716479 32 H 1.094017 2.828829 2.627422 2.153147 2.111456 33 H 2.842766 1.091827 3.461267 4.173584 2.617415 34 H 2.742319 1.089221 2.867215 4.223682 3.050087 35 H 2.163912 4.176479 3.550839 1.090370 2.747225 36 H 2.171221 4.247194 2.714152 1.092634 3.446218 37 H 2.164484 4.705736 4.023696 1.092571 2.726974 38 H 3.221825 2.417872 2.722729 3.769855 3.749266 39 H 3.734413 3.886499 2.127911 3.601389 4.925689 40 H 5.168286 5.065847 3.424048 5.673175 6.472424 41 H 5.612445 5.716103 3.422343 5.377090 7.015044 42 H 4.980514 2.865937 3.743278 6.268846 5.552643 43 H 4.951112 5.400894 7.171589 5.816212 3.496369 44 H 6.468714 4.455442 4.879408 7.253216 7.020759 45 H 6.341762 6.891271 8.599848 6.866426 4.849581 46 H 4.559740 5.025976 6.126674 4.693092 3.709988 47 H 8.288365 8.706046 10.403491 8.627779 6.867919 48 H 7.036779 7.340067 8.492309 7.035853 6.134465 16 17 18 19 20 16 C 0.000000 17 C 2.369114 0.000000 18 C 6.621777 6.789960 0.000000 19 C 1.383618 2.782378 7.983465 0.000000 20 C 2.754801 1.390325 8.128131 2.423525 0.000000 21 C 3.487620 4.161141 6.813925 4.212246 4.793817 22 C 6.644318 7.271831 1.367387 7.998532 8.540094 23 C 2.365488 2.384966 8.628589 1.386208 1.385150 24 C 7.888577 7.760754 1.475648 9.242780 9.133663 25 C 4.662714 4.193693 7.296191 5.277353 4.855327 26 C 9.113058 9.125381 2.510956 10.478990 10.492790 27 C 8.055663 7.514652 2.481604 9.363246 8.893412 28 C 10.299004 10.110965 3.780990 11.657928 11.491620 29 C 9.372320 8.678224 3.761295 10.661899 10.045673 30 C 10.417693 9.913808 4.270402 11.743611 11.291888 31 C 11.764259 11.132160 5.706247 13.075248 12.499936 32 H 2.754754 3.832056 4.311441 3.978496 4.800766 33 H 4.136282 4.474381 3.591394 5.461148 5.727038 34 H 2.925731 4.169696 4.659967 4.208749 5.169122 35 H 4.587720 3.831927 4.098108 5.611540 4.994597 36 H 3.412750 2.987085 5.352976 4.197377 3.843567 37 H 4.583993 4.616337 4.323702 5.549627 5.573252 38 H 4.000700 2.892949 4.896659 5.052351 4.206167 39 H 3.348497 1.083077 6.577569 3.865392 2.147652 40 H 2.151839 3.864703 8.638724 1.082375 3.408564 41 H 3.837795 2.163605 8.896292 3.398125 1.083080 42 H 3.383779 4.640811 7.060815 4.035263 5.154186 43 H 7.560142 8.308637 2.211069 8.903839 9.563744 44 H 5.548130 4.734401 8.026913 6.045155 5.287537 45 H 9.254202 9.528929 2.741256 10.620394 10.868874 46 H 7.274605 6.540685 2.666877 8.540155 7.911218 47 H 11.240685 11.147463 4.656996 12.607215 12.525857 48 H 9.696218 8.747552 4.628854 10.932022 10.082908 21 22 23 24 25 21 C 0.000000 22 C 6.862415 0.000000 23 C 4.793736 8.833698 0.000000 24 C 7.811651 2.540006 9.774984 0.000000 25 C 2.087925 7.700352 5.339155 7.992959 0.000000 26 C 8.931989 3.036996 11.082808 1.399786 9.189039 27 C 7.879698 3.763288 9.707938 1.399726 7.699344 28 C 9.957698 4.417211 12.178541 2.421144 10.001870 29 C 9.022423 4.947077 10.936607 2.420530 8.647782 30 C 10.000269 5.212814 12.114772 2.794984 9.758022 31 C 11.229692 6.624926 13.385527 4.230854 10.834787 32 H 4.830865 4.224768 4.834292 5.692914 5.969421 33 H 3.244523 3.825721 6.113938 4.578821 3.881787 34 H 2.647972 4.481952 5.158088 5.914038 4.134864 35 H 6.334630 4.872670 5.753670 4.900480 6.506108 36 H 6.022740 5.793892 4.352150 6.403270 6.492649 37 H 6.910342 4.664267 5.962916 5.390859 7.550660 38 H 3.711074 5.643366 5.102329 5.563536 3.195981 39 H 4.619250 7.250389 3.371465 7.377900 4.220406 40 H 4.692913 8.503503 2.160545 9.962454 5.997873 41 H 5.607021 9.411218 2.142771 9.805392 5.342112 42 H 1.080419 6.904602 4.870614 8.178990 3.147412 43 H 7.598775 1.079760 9.802697 2.944430 8.501926 44 H 3.131664 8.541681 5.902477 8.587865 1.080220 45 H 9.148773 2.750385 11.338890 2.161118 9.630580 46 H 7.194508 4.020123 8.790093 2.144551 6.897801 47 H 10.856822 5.083075 13.175981 3.404638 10.962115 48 H 9.291951 5.885393 11.076573 3.404053 8.679159 26 27 28 29 30 26 C 0.000000 27 C 2.412726 0.000000 28 C 1.385555 2.787856 0.000000 29 C 2.786370 1.386021 2.423646 0.000000 30 C 2.408480 2.409335 1.399355 1.398880 0.000000 31 C 3.720926 3.722822 2.454337 2.455835 1.435871 32 H 6.807951 6.138656 8.075124 7.516918 8.387192 33 H 5.719139 4.782492 6.788113 6.017263 6.917591 34 H 6.978789 6.317321 8.183036 7.624862 8.469320 35 H 6.199267 4.730312 7.145847 5.910018 7.023894 36 H 7.666223 6.397164 8.729625 7.633627 8.717838 37 H 6.498327 5.636610 7.608479 6.882986 7.778812 38 H 6.920402 5.145521 7.755807 6.216615 7.452201 39 H 8.770561 6.954272 9.648481 8.025294 9.319429 40 H 11.140866 10.190443 12.368554 11.516294 12.542772 41 H 11.187077 9.438340 12.113451 10.512248 11.808755 42 H 9.231725 8.413611 10.340620 9.614954 10.516320 43 H 2.935153 4.300499 4.264943 5.302341 5.289532 44 H 9.786683 8.144377 10.491713 8.973004 10.121237 45 H 1.084626 3.401052 2.132738 3.870822 3.385912 46 H 3.390416 1.083693 3.871464 2.148957 3.396111 47 H 2.148137 3.871908 1.084078 3.405000 2.155288 48 H 3.870497 2.148190 3.404943 1.084141 2.154593 31 32 33 34 35 31 C 0.000000 32 H 9.793659 0.000000 33 H 8.230439 3.324456 0.000000 34 H 9.832827 2.600274 1.779571 0.000000 35 H 8.272510 3.058833 4.255733 4.717493 0.000000 36 H 10.003692 2.497792 4.736535 4.539430 1.776682 37 H 9.097048 2.479744 4.891956 4.857299 1.774828 38 H 8.616752 4.034426 2.553419 3.474544 3.463036 39 H 10.468977 4.281069 4.507447 4.623686 3.497652 40 H 13.901059 4.514734 6.141041 4.682688 6.493015 41 H 12.953408 5.773583 6.576065 6.170973 5.545350 42 H 11.794610 4.750565 3.640985 2.545067 6.731740 43 H 6.630667 5.161714 4.657464 5.255985 5.931104 44 H 11.102097 6.907117 4.770759 5.186347 7.115213 45 H 4.585057 6.837364 5.980170 7.034223 6.638124 46 H 4.601947 5.569587 4.237568 5.783230 3.916828 47 H 2.672971 8.953380 7.705036 9.042455 8.149827 48 H 2.675102 8.045848 6.468026 8.129805 6.150398 36 37 38 39 40 36 H 0.000000 37 H 1.773318 0.000000 38 H 3.967314 4.805617 0.000000 39 H 3.106211 4.656124 2.418338 0.000000 40 H 5.015759 6.213980 6.027272 4.947685 0.000000 41 H 4.496339 6.265122 4.757474 2.498562 4.295683 42 H 6.249133 7.040875 4.525804 5.268905 4.283323 43 H 6.834206 5.632869 6.630680 8.308469 9.340990 44 H 7.179384 8.307579 3.721501 4.599687 6.795805 45 H 7.954403 6.668995 7.476445 9.284426 11.194628 46 H 5.593175 5.067964 4.187802 5.925011 9.419481 47 H 9.702651 8.500264 8.802501 10.710375 13.280816 48 H 7.896890 7.324130 6.270899 7.989468 11.843645 41 42 43 44 45 41 H 0.000000 42 H 6.057186 0.000000 43 H 10.454053 7.573144 0.000000 44 H 5.577041 4.162663 9.345978 0.000000 45 H 11.632313 9.326123 2.300700 10.309599 0.000000 46 H 8.412717 7.796575 4.762635 7.314234 4.292186 47 H 13.167686 11.193581 4.724793 11.461380 2.458082 48 H 10.446858 9.978328 6.318537 8.881273 4.954913 46 47 48 46 H 0.000000 47 H 4.955523 0.000000 48 H 2.483003 4.298709 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832928 0.0629429 0.0598723 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0674379066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0252544578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000013 -0.000010 -0.000005 Rot= 1.000000 0.000011 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 1742. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3439 2641. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000001861 -0.000002820 0.000000087 2 9 0.000001415 -0.000000567 0.000000771 3 9 -0.000001422 0.000001354 -0.000000893 4 8 -0.000000945 0.000003190 0.000000840 5 7 -0.000006712 0.000005299 -0.000003479 6 7 -0.000007078 -0.000002541 0.000001957 7 7 0.000004722 -0.000000631 -0.000000814 8 7 -0.000001649 -0.000004163 0.000006260 9 7 -0.000003262 -0.000000258 0.000002123 10 6 -0.000002638 0.000000387 -0.000000676 11 6 0.000000236 0.000001536 -0.000000181 12 6 0.000000169 -0.000001417 -0.000001921 13 6 -0.000000496 0.000000827 0.000003593 14 6 0.000001002 0.000001120 -0.000001398 15 6 0.000004081 -0.000002141 -0.000005630 16 6 0.000001543 0.000000139 -0.000004444 17 6 0.000000672 0.000001112 0.000000771 18 6 0.000001429 0.000000633 0.000000813 19 6 -0.000002757 0.000000163 -0.000002396 20 6 -0.000001187 0.000000804 -0.000000860 21 6 -0.000000721 0.000000581 0.000005245 22 6 -0.000000643 -0.000001577 -0.000000665 23 6 0.000002443 -0.000000775 0.000002897 24 6 0.000000565 -0.000001383 0.000000641 25 6 0.000003579 -0.000004307 0.000002534 26 6 -0.000000752 -0.000001162 -0.000001571 27 6 -0.000000177 0.000001022 -0.000000681 28 6 -0.000001870 -0.000002100 0.000002070 29 6 -0.000001781 0.000001332 -0.000001003 30 6 -0.000001972 -0.000000404 0.000002045 31 6 0.000009126 0.000004027 -0.000004752 32 1 0.000000010 -0.000002266 0.000000134 33 1 -0.000000196 -0.000000498 0.000000865 34 1 -0.000000349 -0.000000507 -0.000000046 35 1 -0.000000356 -0.000000380 0.000000243 36 1 0.000000055 0.000000452 -0.000001333 37 1 -0.000000023 -0.000000061 -0.000002157 38 1 -0.000000097 0.000000788 -0.000000501 39 1 0.000001562 0.000002675 -0.000000262 40 1 0.000001207 -0.000000293 -0.000000391 41 1 -0.000000060 0.000001690 -0.000000223 42 1 0.000000104 -0.000000161 -0.000000151 43 1 0.000000033 -0.000001389 0.000000679 44 1 -0.000000162 0.000001225 0.000002360 45 1 0.000000768 -0.000000382 -0.000000025 46 1 0.000000084 0.000000820 -0.000000320 47 1 0.000000540 -0.000000904 0.000000224 48 1 0.000000097 0.000001913 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009126 RMS 0.000002190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007152 RMS 0.000001346 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= 2.03D-09 DEPred=-1.39D-10 R=-1.46D+01 Trust test=-1.46D+01 RLast= 1.02D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 0 Eigenvalues --- 0.00001 0.00219 0.00232 0.00287 0.00455 Eigenvalues --- 0.00595 0.01012 0.01196 0.01510 0.01607 Eigenvalues --- 0.01680 0.01813 0.01904 0.02034 0.02107 Eigenvalues --- 0.02130 0.02151 0.02181 0.02197 0.02205 Eigenvalues --- 0.02212 0.02213 0.02240 0.02250 0.02266 Eigenvalues --- 0.02278 0.02284 0.02317 0.02349 0.02476 Eigenvalues --- 0.02512 0.02749 0.03077 0.03873 0.04676 Eigenvalues --- 0.04789 0.05093 0.05227 0.05601 0.05647 Eigenvalues --- 0.05690 0.05844 0.06337 0.07009 0.07242 Eigenvalues --- 0.07840 0.08079 0.08457 0.09305 0.12063 Eigenvalues --- 0.13568 0.14670 0.15347 0.15800 0.15921 Eigenvalues --- 0.15952 0.15984 0.16000 0.16003 0.16007 Eigenvalues --- 0.16031 0.16052 0.16085 0.16380 0.17128 Eigenvalues --- 0.17687 0.18766 0.20321 0.21285 0.22029 Eigenvalues --- 0.22414 0.22783 0.23126 0.23540 0.23593 Eigenvalues --- 0.24131 0.24206 0.24658 0.24849 0.24983 Eigenvalues --- 0.25241 0.25840 0.25928 0.26625 0.27078 Eigenvalues --- 0.27821 0.28346 0.29557 0.30780 0.31235 Eigenvalues --- 0.32441 0.32743 0.32945 0.33707 0.34234 Eigenvalues --- 0.34521 0.34553 0.34701 0.34872 0.34948 Eigenvalues --- 0.35300 0.35450 0.35488 0.35510 0.35638 Eigenvalues --- 0.35658 0.35708 0.35807 0.36080 0.36276 Eigenvalues --- 0.36907 0.38378 0.41052 0.41498 0.42147 Eigenvalues --- 0.42982 0.43260 0.44524 0.45260 0.45939 Eigenvalues --- 0.46374 0.46739 0.47198 0.47410 0.47585 Eigenvalues --- 0.47899 0.48287 0.49521 0.50144 0.51307 Eigenvalues --- 0.52788 0.53483 0.54741 0.56243 0.61216 Eigenvalues --- 0.62277 0.65088 1.27198 Eigenvalue 1 is 1.42D-05 Eigenvector: D92 D91 D90 D89 D15 1 0.38205 0.37898 0.33803 0.33495 -0.24564 D13 D14 D5 D6 D7 1 -0.24295 -0.23815 0.16985 0.16946 0.16213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.36661448D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00788 0.36947 0.62264 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044145 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30169 0.00000 0.00001 -0.00000 0.00001 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00001 -0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44832 -0.00001 -0.00001 0.00000 -0.00001 2.44831 R11 2.60507 0.00000 0.00001 -0.00000 0.00000 2.60508 R12 2.49863 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49713 -0.00001 -0.00001 0.00000 -0.00001 2.49712 R14 2.56002 0.00000 0.00001 -0.00000 0.00001 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.94592 0.00001 0.00001 -0.00000 0.00001 2.94593 R17 2.92690 -0.00000 -0.00001 0.00000 -0.00001 2.92689 R18 2.90249 -0.00000 -0.00001 0.00000 -0.00001 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63291 -0.00000 -0.00001 0.00000 -0.00001 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62733 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00001 0.00000 -0.00001 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 -0.00000 2.04539 R36 2.61755 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R49 2.64350 0.00000 0.00001 -0.00000 0.00001 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R51 2.71340 0.00001 0.00002 -0.00000 0.00002 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00001 -0.00000 0.00001 1.87699 A3 2.09643 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90989 0.00001 0.00001 -0.00000 0.00001 1.90991 A5 2.26943 -0.00000 -0.00000 0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 0.00000 1.95432 A7 1.79070 -0.00001 -0.00001 0.00000 -0.00001 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87515 0.00000 0.00001 0.00000 0.00001 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00001 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00001 0.00000 0.00001 1.90870 A14 1.92277 -0.00000 -0.00001 0.00000 -0.00001 1.92276 A15 1.94292 0.00000 0.00001 0.00000 0.00001 1.94292 A16 1.95809 0.00000 0.00001 -0.00000 0.00001 1.95810 A17 1.85647 0.00000 0.00001 -0.00000 0.00001 1.85648 A18 1.92457 -0.00000 -0.00001 0.00000 -0.00001 1.92456 A19 1.90264 -0.00000 -0.00001 0.00000 -0.00001 1.90263 A20 1.87596 -0.00000 -0.00001 -0.00000 -0.00001 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 -0.00000 1.93329 A22 1.89781 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 -0.00001 0.00000 -0.00001 1.87907 A24 1.89662 0.00000 0.00001 -0.00000 0.00001 1.89662 A25 1.94774 0.00000 -0.00001 -0.00000 -0.00001 1.94773 A26 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92108 0.00000 0.00000 -0.00000 0.00000 1.92109 A31 1.92884 0.00000 0.00000 -0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89347 -0.00000 -0.00001 0.00000 -0.00001 1.89346 A36 1.98577 -0.00000 -0.00000 0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 -0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 -0.00001 0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15911 0.00000 0.00000 -0.00000 0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00001 -0.00000 -0.00001 2.05625 A44 2.09459 0.00000 0.00001 0.00000 0.00001 2.09460 A45 2.00299 -0.00000 -0.00000 0.00000 -0.00000 2.00299 A46 2.07106 0.00000 -0.00000 0.00000 -0.00000 2.07105 A47 2.20904 0.00000 0.00000 -0.00000 0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 A49 2.11257 -0.00000 -0.00001 0.00000 -0.00001 2.11256 A50 2.12329 0.00000 0.00001 -0.00000 0.00001 2.12330 A51 2.06780 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92931 -0.00000 -0.00001 -0.00000 -0.00001 1.92930 A55 2.14066 0.00000 0.00001 0.00000 0.00001 2.14067 A56 2.21321 0.00000 -0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 -0.00000 0.00000 -0.00000 2.11217 A59 2.24924 0.00000 0.00000 -0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 -0.00000 0.00000 2.06903 A61 2.08539 -0.00000 -0.00001 0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 0.00000 -0.00000 2.12325 A64 2.08216 0.00000 0.00000 -0.00000 0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 0.00000 -0.00000 2.07777 A66 2.00485 0.00000 0.00000 -0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 0.00000 2.12321 A68 2.15512 -0.00000 -0.00001 0.00000 -0.00001 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 0.00000 2.10063 A71 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 0.00000 2.07494 A74 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 A76 2.10112 -0.00000 -0.00000 0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 0.00000 2.09243 A78 2.09085 -0.00000 -0.00000 0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 -0.00000 0.00000 2.10042 A80 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 -0.00000 0.00000 -0.00000 2.09483 A82 2.09283 0.00000 0.00001 -0.00000 0.00001 2.09284 A83 2.09552 -0.00000 -0.00000 0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 0.00000 0.00000 -0.00000 0.00000 0.00690 D2 -3.13834 0.00000 0.00003 -0.00000 0.00002 -3.13831 D3 -0.00599 -0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12243 -0.00000 -0.00003 0.00000 -0.00003 3.12240 D5 -2.82730 -0.00000 0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74198 0.00000 0.00001 -0.00000 0.00001 -0.74197 D7 1.37386 -0.00000 -0.00001 -0.00000 -0.00001 1.37385 D8 3.03540 -0.00000 0.00003 -0.00000 0.00003 3.03543 D9 0.01183 -0.00000 -0.00002 0.00000 -0.00002 0.01182 D10 -1.03351 -0.00000 -0.00001 0.00000 -0.00001 -1.03352 D11 1.04952 -0.00000 0.00000 -0.00000 0.00000 1.04953 D12 3.11567 -0.00000 0.00001 0.00000 0.00001 3.11568 D13 1.96255 0.00000 0.00005 -0.00000 0.00005 1.96260 D14 -2.23760 0.00000 0.00006 -0.00000 0.00006 -2.23755 D15 -0.17145 0.00000 0.00006 -0.00000 0.00006 -0.17139 D16 -0.01816 0.00000 0.00002 -0.00000 0.00002 -0.01814 D17 3.12769 0.00000 0.00000 -0.00000 0.00000 3.12770 D18 -3.02634 0.00000 -0.00003 0.00000 -0.00003 -3.02637 D19 0.11951 -0.00000 -0.00005 0.00000 -0.00004 0.11947 D20 -0.00571 -0.00000 -0.00001 0.00000 -0.00001 -0.00572 D21 3.13968 -0.00000 -0.00003 0.00000 -0.00003 3.13965 D22 0.00093 0.00000 0.00001 0.00000 0.00001 0.00094 D23 -3.12675 0.00000 0.00003 -0.00000 0.00003 -3.12672 D24 -0.00208 0.00000 0.00001 -0.00000 0.00001 -0.00207 D25 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D26 0.01560 -0.00000 -0.00001 -0.00000 -0.00001 0.01559 D27 -3.13047 0.00000 0.00000 -0.00000 0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00833 D29 3.13914 0.00000 0.00001 -0.00000 0.00001 3.13915 D30 -0.90225 0.00000 0.00006 -0.00000 0.00005 -0.90220 D31 1.26395 -0.00000 0.00005 -0.00000 0.00005 1.26400 D32 -2.97271 0.00000 0.00006 -0.00000 0.00006 -2.97265 D33 -2.97264 -0.00000 0.00005 -0.00000 0.00005 -2.97259 D34 -0.80644 -0.00000 0.00005 -0.00000 0.00005 -0.80639 D35 1.24009 -0.00000 0.00005 -0.00000 0.00005 1.24014 D36 1.19353 0.00000 0.00006 -0.00000 0.00006 1.19359 D37 -2.92345 -0.00000 0.00006 -0.00000 0.00006 -2.92340 D38 -0.87693 0.00000 0.00006 -0.00000 0.00006 -0.87686 D39 1.23725 -0.00000 -0.00002 0.00000 -0.00002 1.23723 D40 -0.84650 -0.00000 -0.00003 0.00000 -0.00003 -0.84653 D41 -2.95253 -0.00000 -0.00004 0.00000 -0.00003 -2.95256 D42 -2.99178 0.00000 -0.00001 0.00000 -0.00001 -2.99179 D43 1.20765 0.00000 -0.00002 0.00000 -0.00001 1.20763 D44 -0.89838 -0.00000 -0.00002 0.00000 -0.00002 -0.89840 D45 -0.88317 0.00000 -0.00001 0.00000 -0.00001 -0.88317 D46 -2.96692 0.00000 -0.00002 0.00000 -0.00002 -2.96694 D47 1.21024 0.00000 -0.00002 0.00000 -0.00002 1.21022 D48 -3.05756 0.00000 -0.00001 0.00000 -0.00000 -3.05756 D49 0.08106 0.00000 -0.00003 0.00000 -0.00002 0.08103 D50 1.16398 -0.00000 -0.00002 0.00000 -0.00002 1.16396 D51 -1.98059 -0.00000 -0.00004 0.00000 -0.00004 -1.98063 D52 -0.95430 -0.00000 -0.00002 0.00000 -0.00001 -0.95431 D53 2.18432 -0.00000 -0.00004 0.00000 -0.00003 2.18428 D54 1.11745 0.00000 0.00009 -0.00001 0.00008 1.11753 D55 -0.98375 0.00000 0.00008 -0.00001 0.00007 -0.98368 D56 -3.07393 0.00000 0.00008 -0.00001 0.00008 -3.07386 D57 -1.06759 -0.00000 0.00008 -0.00001 0.00007 -1.06752 D58 3.11439 -0.00000 0.00007 -0.00001 0.00006 3.11445 D59 1.02421 -0.00000 0.00007 -0.00001 0.00007 1.02427 D60 -3.12318 0.00000 0.00010 -0.00001 0.00009 -3.12309 D61 1.05880 0.00000 0.00009 -0.00001 0.00008 1.05889 D62 -1.03138 0.00000 0.00009 -0.00001 0.00009 -1.03129 D63 1.92764 0.00000 0.00035 0.00000 0.00035 1.92799 D64 -1.21802 0.00000 0.00037 0.00000 0.00037 -1.21765 D65 -2.17917 0.00000 0.00035 0.00000 0.00036 -2.17881 D66 0.95836 0.00000 0.00038 0.00000 0.00038 0.95874 D67 -0.10721 -0.00000 0.00033 0.00000 0.00033 -0.10687 D68 3.03032 0.00000 0.00035 0.00000 0.00036 3.03068 D69 -0.00107 0.00000 -0.00001 0.00000 -0.00000 -0.00107 D70 3.13391 -0.00000 -0.00002 0.00000 -0.00002 3.13389 D71 -3.13980 0.00000 0.00002 -0.00000 0.00002 -3.13978 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13607 0.00000 0.00001 -0.00000 0.00001 -3.13606 D74 0.01367 -0.00000 -0.00000 -0.00000 -0.00000 0.01367 D75 0.00274 -0.00000 -0.00001 -0.00000 -0.00001 0.00273 D76 -3.13071 -0.00000 -0.00002 0.00000 -0.00002 -3.13073 D77 3.13822 -0.00000 -0.00001 0.00000 -0.00001 3.13821 D78 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D79 0.00310 0.00000 0.00000 -0.00000 0.00000 0.00311 D80 -3.13667 0.00000 0.00001 -0.00000 0.00001 -3.13666 D81 0.00086 0.00000 0.00001 0.00000 0.00001 0.00087 D82 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D83 3.13413 0.00000 0.00002 -0.00000 0.00002 3.13415 D84 -0.00794 0.00000 0.00001 -0.00000 0.00001 -0.00793 D85 0.00426 -0.00000 -0.00001 -0.00000 -0.00001 0.00425 D86 -3.12283 0.00000 0.00003 -0.00000 0.00003 -3.12280 D87 3.13065 -0.00000 -0.00003 -0.00000 -0.00003 3.13062 D88 0.00356 0.00000 0.00001 0.00000 0.00001 0.00356 D89 -2.93470 0.00000 0.00016 0.00000 0.00017 -2.93453 D90 0.20877 0.00000 0.00018 0.00000 0.00018 0.20895 D91 0.22263 0.00000 0.00019 0.00000 0.00019 0.22282 D92 -2.91709 0.00000 0.00020 0.00000 0.00020 -2.91689 D93 3.14138 0.00000 0.00001 0.00000 0.00001 3.14139 D94 0.00085 -0.00000 -0.00001 0.00000 -0.00001 0.00085 D95 -0.00204 0.00000 0.00001 0.00000 0.00001 -0.00203 D96 3.14062 -0.00000 -0.00001 0.00000 -0.00001 3.14061 D97 3.13992 -0.00000 -0.00002 -0.00000 -0.00002 3.13990 D98 -0.00275 0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00120 -0.00000 -0.00001 -0.00000 -0.00001 -0.00121 D100 3.13931 0.00000 0.00001 -0.00000 0.00001 3.13932 D101 -3.12966 0.00000 0.00001 0.00000 0.00001 -3.12964 D102 0.02637 -0.00000 0.00000 0.00000 0.00001 0.02638 D103 0.01007 -0.00000 -0.00000 0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 -0.00001 0.00000 -0.00001 -3.11710 D105 3.13144 -0.00000 -0.00002 0.00000 -0.00002 3.13141 D106 -0.00900 -0.00000 -0.00002 -0.00000 -0.00002 -0.00902 D107 -0.00833 -0.00000 -0.00001 -0.00000 -0.00001 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00001 3.13441 D109 -0.00490 0.00000 0.00001 -0.00000 0.00001 -0.00489 D110 -3.13966 0.00000 0.00000 -0.00000 0.00000 -3.13965 D111 3.12246 0.00000 0.00002 -0.00000 0.00002 3.12248 D112 -0.01230 0.00000 0.00001 -0.00000 0.00001 -0.01228 D113 0.00147 0.00000 0.00001 -0.00000 0.00001 0.00148 D114 -3.13865 0.00000 0.00001 -0.00000 0.00001 -3.13864 D115 -3.14129 0.00000 0.00001 -0.00000 0.00001 -3.14128 D116 0.00177 0.00000 0.00001 -0.00000 0.00001 0.00178 D117 -0.00211 -0.00000 -0.00001 0.00000 -0.00001 -0.00211 D118 -3.14047 -0.00000 -0.00001 0.00000 -0.00001 -3.14047 D119 3.13268 0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002249 0.000006 NO RMS Displacement 0.000441 0.000004 NO Predicted change in Energy=-1.947547D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719725 2.594764 2 9 0 -3.548503 -0.954835 1.778530 3 9 0 -6.994536 -0.945064 -1.382988 4 8 0 -0.814693 0.222576 -1.278032 5 7 0 -2.097939 2.014385 0.698572 6 7 0 1.549808 -1.063094 0.252815 7 7 0 -1.832670 2.723067 -0.422924 8 7 0 -3.638112 3.568452 0.633385 9 7 0 8.612139 1.019721 -1.665171 10 6 0 -1.509662 -0.228792 -0.144029 11 6 0 -0.881547 -1.592057 0.276927 12 6 0 -1.347328 0.810979 0.992387 13 6 0 -2.997373 -0.431839 -0.467393 14 6 0 -0.813235 -2.562913 -0.906237 15 6 0 0.483069 -1.423744 0.893564 16 6 0 -3.942579 -0.781200 0.494760 17 6 0 -3.470308 -0.266423 -1.769010 18 6 0 2.649739 -0.992363 1.080793 19 6 0 -5.287167 -0.959085 0.221188 20 6 0 -4.810821 -0.435681 -2.096703 21 6 0 -3.181639 2.524969 1.303402 22 6 0 2.404305 -1.311099 2.387667 23 6 0 -5.698479 -0.778902 -1.090270 24 6 0 3.943154 -0.575762 0.505417 25 6 0 -2.782836 3.642505 -0.414591 26 6 0 5.141580 -0.713978 1.215395 27 6 0 3.975155 -0.026227 -0.781528 28 6 0 6.343817 -0.303488 0.662326 29 6 0 5.172791 0.385655 -1.344626 30 6 0 6.363279 0.250397 -0.622600 31 6 0 7.607145 0.675850 -1.200129 32 1 0 -1.539515 -2.010876 1.044093 33 1 0 -0.290316 1.069769 1.080932 34 1 0 -1.705013 0.422720 1.945129 35 1 0 -0.146073 -2.170500 -1.674227 36 1 0 -1.805655 -2.709213 -1.339307 37 1 0 -0.434479 -3.531953 -0.572741 38 1 0 -0.993020 1.173771 -1.371713 39 1 0 -2.753567 -0.004794 -2.537705 40 1 0 -5.985370 -1.226407 1.003865 41 1 0 -5.166838 -0.304939 -3.111208 42 1 0 -3.589774 2.111651 2.214388 43 1 0 3.087507 -1.316056 3.223787 44 1 0 -2.853460 4.391698 -1.189574 45 1 0 5.144376 -1.157922 2.205002 46 1 0 3.046690 0.073346 -1.331464 47 1 0 7.268794 -0.414898 1.216613 48 1 0 5.191297 0.813135 -2.340759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606262 4.266449 6.290061 0.000000 5 N 5.064266 3.476595 6.088341 2.960450 0.000000 6 N 2.560557 5.322810 8.700322 3.096338 4.793291 7 N 5.959213 4.617082 6.404824 2.831950 1.352905 8 N 7.145809 4.666853 5.975213 4.777039 2.188951 9 N 9.352721 12.792153 15.732397 9.468394 11.012830 10 C 3.850648 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367304 2.390661 3.829337 12 C 3.656307 2.929384 6.373151 2.405145 1.448424 13 C 5.007414 2.370958 4.132677 2.418572 2.855254 14 C 3.925555 4.156390 6.407278 2.810193 5.017723 15 C 1.747183 4.154108 7.831118 3.018342 4.303529 16 C 5.225519 1.354072 3.587092 3.732832 3.355523 17 C 6.241877 3.614563 3.609674 2.744535 3.629662 18 C 2.536185 6.237503 9.954119 4.363762 5.632679 19 C 6.530946 2.334156 2.342795 4.862819 4.386410 20 C 7.387511 4.108576 2.353183 4.131897 4.601751 21 C 5.927778 3.531200 5.813433 4.191331 1.341984 22 C 1.717087 5.994489 10.133610 5.113850 5.846546 23 C 7.486020 3.589340 1.339051 4.988946 4.895539 24 C 3.984184 7.608511 11.105653 5.143456 6.575787 25 C 7.091320 5.150880 6.302539 4.039187 2.087819 26 C 4.712210 8.711640 12.413312 6.524684 7.753819 27 C 4.967133 8.001352 11.024524 4.821935 6.575505 28 C 6.085796 9.976380 13.509500 7.435455 8.754262 29 C 6.286279 9.360127 12.239940 5.990074 7.725991 30 C 6.763712 10.269441 13.432741 7.207887 8.743532 31 C 8.195601 11.661047 14.692512 8.434387 9.979249 32 H 2.780061 2.385509 6.064976 3.302415 4.078475 33 H 3.339775 3.898903 7.421389 2.560745 2.075090 34 H 3.322126 2.307351 6.397363 3.349851 2.059538 35 H 4.385141 4.997590 6.963330 2.516116 5.191650 36 H 4.794225 3.979481 5.480750 3.095344 5.152743 37 H 3.836530 4.676234 7.098088 3.839074 5.928340 38 H 5.209749 4.580992 6.364573 0.972290 2.492701 39 H 6.446270 4.490477 4.494808 2.323296 3.870455 40 H 6.937739 2.571416 2.606653 5.834596 5.070312 41 H 8.340401 5.191427 2.595570 4.751839 5.414040 42 H 5.801125 3.097581 5.820398 4.844242 2.129021 43 H 2.454607 6.801167 11.090880 6.153123 6.660135 44 H 8.040629 6.154523 6.757733 4.641764 3.128502 45 H 4.447792 8.705703 12.659865 7.039020 8.048850 46 H 4.889545 7.363816 10.092871 3.864635 5.861390 47 H 6.789965 10.845330 14.507984 8.483654 9.690484 48 H 7.106667 9.822340 12.349215 6.127811 7.988335 6 7 8 9 10 6 N 0.000000 7 N 5.121796 0.000000 8 N 6.964953 2.256122 0.000000 9 N 7.608765 10.655449 12.721951 0.000000 10 C 3.195920 2.982548 4.421961 10.311330 0.000000 11 C 2.488347 4.473782 5.861448 10.036095 1.558918 12 C 3.528812 2.427909 3.602809 10.310052 1.548845 13 C 4.646939 3.363324 4.198166 11.761058 1.535929 14 C 3.029329 5.405037 6.924162 10.111822 2.552272 15 C 1.295592 4.928674 6.478723 8.865632 2.544698 16 C 5.504936 4.192106 4.362498 12.865830 2.575323 17 C 5.470286 3.664814 4.528347 12.151152 2.546784 18 C 1.378549 6.013117 7.780635 6.865787 4.402709 19 C 6.837839 5.089860 4.836102 14.165618 3.864745 20 C 6.809662 4.652807 4.986152 13.508527 3.841014 21 C 6.030300 2.199810 1.321419 12.254444 3.531822 22 C 2.312847 6.490445 7.962307 7.771449 4.785396 23 C 7.377148 5.258671 5.110342 14.434658 4.329455 24 C 2.455484 6.715968 8.640977 5.390403 5.502306 25 C 6.431166 1.322215 1.354708 11.759609 4.084252 26 C 3.734871 7.945913 9.785752 4.831993 6.806061 27 C 2.833243 6.435685 8.537302 4.834921 5.525455 28 C 4.871060 8.785940 10.706618 3.509047 7.895121 29 C 4.216242 7.442413 9.574693 3.511966 6.817196 30 C 5.065679 8.563150 10.612012 2.595417 7.902015 31 C 6.467326 9.690472 11.755200 1.159536 9.222251 32 H 3.326910 4.964705 5.975090 10.935297 2.142043 33 H 2.936144 2.715480 4.201363 9.316507 2.161850 34 H 3.957958 3.303872 3.918313 10.946886 2.197092 35 H 2.795685 5.325164 7.103168 9.321152 2.823316 36 H 4.062474 5.509098 6.830703 11.069850 2.769258 37 H 3.273256 6.411136 7.882498 10.185895 3.500098 38 H 3.756146 2.001382 4.092851 9.610876 1.934247 39 H 5.236988 3.572334 4.858633 11.445096 2.706872 40 H 7.574276 5.905844 5.351407 15.008535 4.727035 41 H 7.550152 5.245224 5.600191 13.917829 4.710083 42 H 6.351541 3.227485 2.150391 12.850291 3.920034 43 H 3.354874 7.336290 8.706466 7.738173 5.801577 44 H 7.157095 2.100975 2.148626 11.960618 4.924215 45 H 4.091570 8.405191 10.096568 5.634337 7.117405 46 H 2.458067 5.626244 7.795061 5.655193 4.718224 47 H 5.835740 9.765836 11.626170 3.488179 8.885228 48 H 4.848433 7.527420 9.715749 3.493030 7.128400 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506901 2.890347 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863948 4.489797 17 C 3.555959 3.645978 1.394717 3.616391 4.904884 18 C 3.670942 4.385932 5.882257 4.290350 2.217115 19 C 4.451207 4.387506 2.448527 4.884610 5.827832 20 C 4.733975 4.805458 2.437880 4.682203 6.159809 21 C 4.826384 2.529662 3.451433 6.031450 5.402813 22 C 3.915480 4.530428 6.172731 4.771730 2.436427 23 C 5.072799 5.079144 2.793636 5.204054 6.524030 24 C 4.935869 5.490846 7.009850 5.344603 3.583562 25 C 5.611928 3.472436 4.080331 6.529032 6.168005 26 C 6.158717 6.669419 8.315885 6.586327 4.723247 27 C 5.211497 5.672434 6.991377 5.420241 4.117481 28 C 7.349478 7.778476 9.410132 7.667385 5.971332 29 C 6.572350 6.939343 8.257689 6.687208 5.502446 30 C 7.529361 7.897841 9.386764 7.713463 6.299076 31 C 8.909713 9.219977 10.687362 9.026559 7.716496 32 H 1.094018 2.828865 2.627413 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173568 2.617411 34 H 2.742321 1.089221 2.867182 4.223691 3.050069 35 H 2.163913 4.176490 3.550958 1.090368 2.747184 36 H 2.171227 4.247189 2.714196 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769855 3.749321 39 H 3.734436 3.886457 2.127910 3.601465 4.925733 40 H 5.168283 5.065818 3.424042 5.673246 6.472389 41 H 5.612473 5.716067 3.422344 5.377193 7.015082 42 H 4.980532 2.865937 3.743292 6.268893 5.552625 43 H 4.951116 5.401035 7.171640 5.816145 3.496374 44 H 6.468724 4.455439 4.879423 7.253235 7.020773 45 H 6.341742 6.891243 8.599824 6.866363 4.849568 46 H 4.559774 5.025115 6.126380 4.693581 3.710011 47 H 8.288351 8.705780 10.403382 8.627842 6.867910 48 H 7.036808 7.339175 8.491984 7.036332 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621683 6.789944 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487647 4.161119 6.813674 4.212252 4.793788 22 C 6.644308 7.271891 1.367388 7.998518 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888416 7.760679 1.475648 9.242648 9.133605 25 C 4.662734 4.193661 7.295961 5.277359 4.855289 26 C 9.112946 9.125327 2.510954 10.478897 10.492747 27 C 8.055396 7.514502 2.481610 9.363027 8.893296 28 C 10.298846 10.110877 3.780989 11.657795 11.491548 29 C 9.372026 8.678046 3.761301 10.661652 10.045533 30 C 10.417456 9.913667 4.270407 11.743411 11.291775 31 C 11.764004 11.132003 5.706262 13.075031 12.499810 32 H 2.754740 3.832053 4.311445 3.978484 4.800759 33 H 4.136267 4.474363 3.591144 5.461128 5.727016 34 H 2.925696 4.169654 4.659764 4.208703 5.169072 35 H 4.587824 3.832106 4.098134 5.611682 4.994794 36 H 3.412841 2.987129 5.353036 4.197501 3.843647 37 H 4.583991 4.616385 4.323898 5.549644 5.573306 38 H 4.000692 2.892916 4.896593 5.052337 4.206133 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638623 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383811 4.640794 7.060556 4.035271 5.154160 43 H 7.560144 8.308712 2.211072 8.903830 9.563800 44 H 5.548156 4.734379 8.026698 6.045169 5.287508 45 H 9.254167 9.528921 2.741254 10.620364 10.868866 46 H 7.274286 6.540501 2.666888 8.539895 7.911080 47 H 11.240558 11.147390 4.656993 12.607107 12.525798 48 H 9.695864 8.747328 4.628862 10.931722 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793716 8.833708 0.000000 24 C 7.811145 2.540008 9.774895 0.000000 25 C 2.087925 7.700473 5.339135 7.992442 0.000000 26 C 8.931657 3.037013 11.082743 1.399785 9.188698 27 C 7.878784 3.763278 9.707782 1.399728 7.698355 28 C 9.957181 4.417220 12.178445 2.421144 10.001320 29 C 9.021376 4.947069 10.936426 2.420534 8.646620 30 C 9.999431 5.212815 12.114626 2.794989 9.757104 31 C 11.228748 6.624937 13.385366 4.230869 10.833736 32 H 4.830912 4.224760 4.834279 5.692924 5.969449 33 H 3.244510 3.825844 6.113913 4.578347 3.881779 34 H 2.647959 4.482016 5.158034 5.913673 4.134851 35 H 6.334696 4.872575 5.753848 4.900593 6.506169 36 H 6.022782 5.793861 4.352264 6.403392 6.492635 37 H 6.910363 4.664215 5.962955 5.391212 7.550672 38 H 3.711069 5.643522 5.102302 5.563299 3.195962 39 H 4.619205 7.250474 3.371472 7.377850 4.220339 40 H 4.692915 8.503454 2.160548 9.962298 5.997879 41 H 5.606976 9.411280 2.142773 9.805370 5.342053 42 H 1.080417 6.904653 4.870596 8.178494 3.147410 43 H 7.598917 1.079762 9.802713 2.944436 8.502120 44 H 3.131663 8.541818 5.902466 8.587352 1.080221 45 H 9.148721 2.750421 11.338871 2.161119 9.630527 46 H 7.193404 4.020110 8.789908 2.144556 6.896588 47 H 10.856422 5.083089 13.175902 3.404638 10.961688 48 H 9.290660 5.885381 11.076350 3.404059 8.677688 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718858 4.781653 6.787694 6.016385 6.916915 34 H 6.978569 6.316686 8.182703 7.624176 8.468781 35 H 6.199245 4.730681 7.145900 5.910404 7.024124 36 H 7.666260 6.397445 8.729717 7.633934 8.718053 37 H 6.498526 5.637250 7.608790 6.883672 7.779342 38 H 6.920263 5.145005 7.755565 6.216035 7.451773 39 H 8.770521 6.954158 9.648410 8.025150 9.319314 40 H 11.140751 10.190197 12.368399 11.516020 12.542546 41 H 11.187059 9.438280 12.113412 10.512168 11.808690 42 H 9.231397 8.412739 10.340117 9.613958 10.515513 43 H 2.935191 4.300480 4.264965 5.302322 5.289531 44 H 9.786341 8.143374 10.491149 8.971796 10.120282 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229721 3.324490 0.000000 34 H 9.832244 2.600317 1.779572 0.000000 35 H 8.272779 3.058827 4.255709 4.717503 0.000000 36 H 10.003941 2.497819 4.736509 4.539456 1.776682 37 H 9.097634 2.479704 4.891960 4.857301 1.774825 38 H 8.616276 4.034446 2.553444 3.474544 3.463089 39 H 10.468846 4.281071 4.507418 4.623639 3.497843 40 H 13.900815 4.514714 6.141010 4.682633 6.493142 41 H 12.953332 5.773580 6.576042 6.170921 5.545567 42 H 11.793704 4.750619 3.640969 2.545056 6.731807 43 H 6.630675 5.161703 4.657648 5.256097 5.930991 44 H 11.100986 6.907147 4.770756 5.186336 7.115285 45 H 4.585070 6.837371 5.980136 7.034209 6.637965 46 H 4.601957 5.569608 4.236523 5.782457 3.917405 47 H 2.672986 8.953391 7.704726 9.042210 8.149806 48 H 2.675109 8.045874 6.466987 8.128983 6.150923 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805639 0.000000 39 H 3.106217 4.656190 2.418280 0.000000 40 H 5.015893 6.213986 6.027254 4.947688 0.000000 41 H 4.496412 6.265194 4.757435 2.498574 4.295687 42 H 6.249204 7.040898 4.525800 5.268868 4.283326 43 H 6.834160 5.632780 6.630879 8.308570 9.340942 44 H 7.179364 8.307599 3.721487 4.599628 6.795818 45 H 7.954343 6.668996 7.476451 9.284421 11.194582 46 H 5.593564 5.068765 4.187101 5.924871 9.419195 47 H 9.702692 8.500484 8.802322 10.710313 13.280688 48 H 7.897290 7.324960 6.270159 7.989284 11.843316 41 42 43 44 45 41 H 0.000000 42 H 6.057146 0.000000 43 H 10.454125 7.573251 0.000000 44 H 5.576989 4.162660 9.346192 0.000000 45 H 11.632317 9.326069 2.300791 10.309549 0.000000 46 H 8.412647 7.795538 4.762606 7.313007 4.292191 47 H 13.167652 11.193189 4.724827 11.460939 2.458078 48 H 10.446753 9.977110 6.318509 8.879722 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832797 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0783456526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0361621227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000012 0.000010 0.000006 Rot= 1.000000 -0.000011 0.000001 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2234 2107. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 262 161. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 6 cycles NFock= 6 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 0.000000037 -0.000001420 -0.000000910 2 9 0.000000042 -0.000000975 -0.000000424 3 9 -0.000000018 0.000000737 -0.000000377 4 8 0.000000018 0.000000720 0.000000233 5 7 -0.000000059 -0.000000454 0.000001242 6 7 -0.000000087 -0.000000308 -0.000000556 7 7 0.000000155 0.000000231 0.000001614 8 7 0.000000057 -0.000000403 0.000002091 9 7 -0.000000121 0.000000885 0.000000558 10 6 -0.000000087 0.000000086 -0.000000093 11 6 0.000000100 -0.000000240 -0.000000819 12 6 -0.000000007 -0.000000528 0.000000477 13 6 -0.000000007 0.000000234 -0.000000098 14 6 -0.000000012 0.000000504 -0.000001268 15 6 0.000000021 -0.000000402 -0.000000750 16 6 0.000000013 -0.000000304 -0.000000354 17 6 0.000000034 0.000000940 -0.000000005 18 6 0.000000042 -0.000000568 -0.000000555 19 6 0.000000021 -0.000000138 -0.000000385 20 6 -0.000000069 0.000001115 -0.000000141 21 6 0.000000032 -0.000000684 0.000001424 22 6 -0.000000008 -0.000001293 -0.000000653 23 6 -0.000000010 0.000000593 -0.000000322 24 6 0.000000012 -0.000000286 -0.000000330 25 6 -0.000000181 0.000000203 0.000002025 26 6 0.000000036 -0.000000687 -0.000000409 27 6 -0.000000001 0.000000444 0.000000019 28 6 -0.000000007 -0.000000405 -0.000000157 29 6 -0.000000071 0.000000744 0.000000171 30 6 -0.000000114 0.000000308 0.000000153 31 6 0.000000219 0.000000731 0.000000224 32 1 -0.000000007 -0.000000593 -0.000001017 33 1 0.000000032 -0.000000582 0.000000650 34 1 0.000000007 -0.000001075 0.000000329 35 1 -0.000000002 0.000000887 -0.000001146 36 1 -0.000000021 0.000000723 -0.000001419 37 1 -0.000000019 0.000000330 -0.000001891 38 1 -0.000000000 0.000000710 0.000000712 39 1 -0.000000071 0.000001368 0.000000075 40 1 0.000000018 -0.000000572 -0.000000546 41 1 -0.000000031 0.000001686 -0.000000043 42 1 0.000000041 -0.000001231 0.000001221 43 1 0.000000069 -0.000001768 -0.000000669 44 1 -0.000000016 0.000000627 0.000002504 45 1 0.000000032 -0.000001224 -0.000000610 46 1 -0.000000021 0.000000724 0.000000042 47 1 0.000000031 -0.000000664 -0.000000245 48 1 -0.000000022 0.000001274 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002504 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000028 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 25 26 34 64 65 DE= -2.01D-09 DEPred=-1.95D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.01D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00013 0.00229 0.00232 0.00369 0.00446 Eigenvalues --- 0.00586 0.00977 0.01162 0.01499 0.01590 Eigenvalues --- 0.01705 0.01810 0.01898 0.02029 0.02107 Eigenvalues --- 0.02127 0.02150 0.02176 0.02193 0.02206 Eigenvalues --- 0.02211 0.02213 0.02239 0.02250 0.02267 Eigenvalues --- 0.02278 0.02284 0.02320 0.02335 0.02454 Eigenvalues --- 0.02512 0.02672 0.02937 0.03876 0.04715 Eigenvalues --- 0.04799 0.05069 0.05271 0.05562 0.05641 Eigenvalues --- 0.05693 0.05832 0.06321 0.06790 0.07043 Eigenvalues --- 0.07768 0.08086 0.08212 0.09296 0.12149 Eigenvalues --- 0.13161 0.14744 0.15375 0.15788 0.15909 Eigenvalues --- 0.15945 0.15982 0.16000 0.16002 0.16007 Eigenvalues --- 0.16027 0.16048 0.16078 0.16361 0.17115 Eigenvalues --- 0.17688 0.18840 0.20344 0.21187 0.22025 Eigenvalues --- 0.22418 0.22764 0.23031 0.23278 0.23635 Eigenvalues --- 0.24135 0.24174 0.24626 0.24843 0.24986 Eigenvalues --- 0.25224 0.25854 0.25980 0.26529 0.27029 Eigenvalues --- 0.27648 0.28365 0.29538 0.30699 0.31285 Eigenvalues --- 0.32470 0.32634 0.32798 0.33751 0.34136 Eigenvalues --- 0.34521 0.34555 0.34684 0.34866 0.34980 Eigenvalues --- 0.35320 0.35416 0.35486 0.35494 0.35632 Eigenvalues --- 0.35657 0.35675 0.35802 0.36085 0.36294 Eigenvalues --- 0.37015 0.38382 0.41044 0.41494 0.42185 Eigenvalues --- 0.42675 0.43246 0.44327 0.45229 0.45910 Eigenvalues --- 0.46363 0.46733 0.47181 0.47388 0.47541 Eigenvalues --- 0.47906 0.48309 0.49544 0.50101 0.51323 Eigenvalues --- 0.52781 0.53450 0.54750 0.56275 0.61276 Eigenvalues --- 0.62302 0.65136 1.27135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.02077041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82014 0.03055 0.14932 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 -0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 -0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 -0.00000 0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 -0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 0.00000 -0.00000 2.03105 A30 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 0.00000 1.89346 A36 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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 0.000014 0.000004 NO Predicted change in Energy=-2.244208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719700 2.594768 2 9 0 -3.548504 -0.954846 1.778526 3 9 0 -6.994532 -0.945068 -1.382998 4 8 0 -0.814691 0.222588 -1.278024 5 7 0 -2.097950 2.014385 0.698582 6 7 0 1.549812 -1.063095 0.252814 7 7 0 -1.832681 2.723071 -0.422911 8 7 0 -3.638133 3.568442 0.633393 9 7 0 8.612149 1.019694 -1.665180 10 6 0 -1.509663 -0.228787 -0.144025 11 6 0 -0.881544 -1.592052 0.276927 12 6 0 -1.347335 0.810981 0.992395 13 6 0 -2.997372 -0.431838 -0.467394 14 6 0 -0.813229 -2.562904 -0.906240 15 6 0 0.483072 -1.423736 0.893565 16 6 0 -3.942579 -0.781206 0.494756 17 6 0 -3.470305 -0.266416 -1.769010 18 6 0 2.649741 -0.992357 1.080793 19 6 0 -5.287165 -0.959093 0.221180 20 6 0 -4.810818 -0.435675 -2.096707 21 6 0 -3.181656 2.524960 1.303410 22 6 0 2.404305 -1.311078 2.387670 23 6 0 -5.698476 -0.778904 -1.090277 24 6 0 3.943158 -0.575763 0.505415 25 6 0 -2.782853 3.642503 -0.414579 26 6 0 5.141582 -0.713972 1.215398 27 6 0 3.975162 -0.026243 -0.781536 28 6 0 6.343821 -0.303488 0.662327 29 6 0 5.172800 0.385631 -1.344636 30 6 0 6.363286 0.250382 -0.622606 31 6 0 7.607154 0.675828 -1.200137 32 1 0 -1.539511 -2.010875 1.044092 33 1 0 -0.290325 1.069775 1.080943 34 1 0 -1.705021 0.422717 1.945135 35 1 0 -0.146065 -2.170488 -1.674227 36 1 0 -1.805648 -2.709203 -1.339312 37 1 0 -0.434473 -3.531945 -0.572747 38 1 0 -0.993021 1.173782 -1.371703 39 1 0 -2.753563 -0.004780 -2.537703 40 1 0 -5.985370 -1.226421 1.003855 41 1 0 -5.166832 -0.304929 -3.111212 42 1 0 -3.589791 2.111637 2.214393 43 1 0 3.087505 -1.316026 3.223791 44 1 0 -2.853479 4.391698 -1.189561 45 1 0 5.144376 -1.157903 2.205010 46 1 0 3.046699 0.073324 -1.331476 47 1 0 7.268796 -0.414891 1.216617 48 1 0 5.191309 0.813100 -2.340775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606252 4.266449 6.290062 0.000000 5 N 5.064251 3.476596 6.088337 2.960450 0.000000 6 N 2.560556 5.322814 8.700324 3.096340 4.793304 7 N 5.959198 4.617083 6.404820 2.831950 1.352905 8 N 7.145794 4.666851 5.975201 4.777037 2.188951 9 N 9.352721 12.792162 15.732400 9.468399 11.012857 10 C 3.850640 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367304 2.390661 3.829337 12 C 3.656293 2.929384 6.373150 2.405145 1.448424 13 C 5.007410 2.370958 4.132677 2.418573 2.855252 14 C 3.925562 4.156387 6.407277 2.810194 5.017722 15 C 1.747183 4.154108 7.831119 3.018339 4.303530 16 C 5.225516 1.354072 3.587092 3.732832 3.355522 17 C 6.241873 3.614563 3.609674 2.744536 3.629658 18 C 2.536185 6.237506 9.954120 4.363760 5.632686 19 C 6.530945 2.334156 2.342795 4.862819 4.386408 20 C 7.387510 4.108576 2.353183 4.131898 4.601748 21 C 5.927764 3.531198 5.813425 4.191329 1.341984 22 C 1.717087 5.994489 10.133610 5.113842 5.846540 23 C 7.486019 3.589340 1.339051 4.988947 4.895535 24 C 3.984184 7.608516 11.105654 5.143457 6.575802 25 C 7.091305 5.150878 6.302529 4.039186 2.087819 26 C 4.712210 8.711644 12.413313 6.524683 7.753828 27 C 4.967133 8.001361 11.024527 4.821940 6.575531 28 C 6.085796 9.976385 13.509502 7.435456 8.754276 29 C 6.286279 9.360137 12.239943 5.990081 7.726020 30 C 6.763712 10.269449 13.432743 7.207891 8.743555 31 C 8.195602 11.661057 14.692515 8.434392 9.979274 32 H 2.780063 2.385507 6.064979 3.302415 4.078474 33 H 3.339758 3.898903 7.421388 2.560745 2.075090 34 H 3.322113 2.307352 6.397362 3.349850 2.059537 35 H 4.385145 4.997588 6.963331 2.516118 5.191651 36 H 4.794232 3.979476 5.480748 3.095343 5.152740 37 H 3.836544 4.676228 7.098085 3.839075 5.928339 38 H 5.209737 4.580992 6.364573 0.972290 2.492701 39 H 6.446267 4.490478 4.494808 2.323298 3.870451 40 H 6.937738 2.571416 2.606653 5.834597 5.070310 41 H 8.340399 5.191427 2.595570 4.751840 5.414036 42 H 5.801111 3.097580 5.820389 4.844240 2.129021 43 H 2.454607 6.801167 11.090879 6.153114 6.660125 44 H 8.040614 6.154521 6.757722 4.641763 3.128502 45 H 4.447791 8.705704 12.659865 7.039017 8.048852 46 H 4.889546 7.363827 10.092873 3.864643 5.861422 47 H 6.789965 10.845335 14.507985 8.483654 9.690494 48 H 7.106667 9.822352 12.349219 6.127820 7.988371 6 7 8 9 10 6 N 0.000000 7 N 5.121808 0.000000 8 N 6.964966 2.256122 0.000000 9 N 7.608766 10.655478 12.721987 0.000000 10 C 3.195925 2.982547 4.421958 10.311338 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558918 12 C 3.528824 2.427909 3.602809 10.310072 1.548845 13 C 4.646942 3.363322 4.198160 11.761064 1.535929 14 C 3.029323 5.405037 6.924158 10.111813 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504939 4.192105 4.362493 12.865837 2.575323 17 C 5.470288 3.664810 4.528338 12.151155 2.546784 18 C 1.378549 6.013122 7.780643 6.865787 4.402710 19 C 6.837842 5.089858 4.836094 14.165624 3.864744 20 C 6.809663 4.652802 4.986140 13.508529 3.841014 21 C 6.030313 2.199810 1.321419 12.254476 3.531820 22 C 2.312847 6.490438 7.962302 7.771449 4.785392 23 C 7.377150 5.258667 5.110330 14.434662 4.329455 24 C 2.455485 6.715982 8.640994 5.390403 5.502310 25 C 6.431179 1.322215 1.354708 11.759643 4.084251 26 C 3.734872 7.945921 9.785765 4.831994 6.806063 27 C 2.833243 6.435711 8.537332 4.834921 5.525464 28 C 4.871060 8.785954 10.706637 3.509047 7.895124 29 C 4.216242 7.442443 9.574728 3.511966 6.817205 30 C 5.065679 8.563173 10.612041 2.595417 7.902022 31 C 6.467327 9.690499 11.755234 1.159536 9.222258 32 H 3.326909 4.964705 5.975087 10.935297 2.142043 33 H 2.936160 2.715479 4.201364 9.316531 2.161850 34 H 3.957970 3.303872 3.918313 10.946906 2.197092 35 H 2.795677 5.325166 7.103167 9.321141 2.823317 36 H 4.062469 5.509095 6.830695 11.069840 2.769256 37 H 3.273249 6.411136 7.882494 10.185883 3.500098 38 H 3.756152 2.001382 4.092850 9.610888 1.934247 39 H 5.236989 3.572330 4.858625 11.445098 2.706873 40 H 7.574279 5.905842 5.351399 15.008542 4.727034 41 H 7.550152 5.245218 5.600178 13.917829 4.710083 42 H 6.351553 3.227485 2.150390 12.850322 3.920032 43 H 3.354874 7.336279 8.706457 7.738173 5.801571 44 H 7.157107 2.100975 2.148626 11.960654 4.924213 45 H 4.091570 8.405192 10.096572 5.634337 7.117405 46 H 2.458067 5.626278 7.795097 5.655194 4.718235 47 H 5.835740 9.765846 11.626186 3.488179 8.885231 48 H 4.848434 7.527458 9.715792 3.493030 7.128412 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863945 4.489797 17 C 3.555960 3.645977 1.394717 3.616391 4.904884 18 C 3.670941 4.385938 5.882258 4.290348 2.217115 19 C 4.451207 4.387505 2.448527 4.884608 5.827832 20 C 4.733977 4.805457 2.437880 4.682203 6.159809 21 C 4.826383 2.529662 3.451428 6.031447 5.402814 22 C 3.915480 4.530422 6.172728 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204053 6.524030 24 C 4.935869 5.490858 7.009853 5.344597 3.583562 25 C 5.611927 3.472435 4.080326 6.529030 6.168005 26 C 6.158717 6.669427 8.315887 6.586325 4.723247 27 C 5.211497 5.672455 6.991383 5.420230 4.117481 28 C 7.349478 7.778487 9.410135 7.667381 5.971332 29 C 6.572350 6.939366 8.257695 6.687197 5.502446 30 C 7.529361 7.897858 9.386769 7.713455 6.299076 31 C 8.909713 9.219996 10.687367 9.026551 7.716496 32 H 1.094018 2.828865 2.627415 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173570 2.617413 34 H 2.742322 1.089221 2.867182 4.223692 3.050072 35 H 2.163913 4.176492 3.550959 1.090368 2.747182 36 H 2.171226 4.247188 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726996 38 H 3.221839 2.417875 2.722722 3.769855 3.749319 39 H 3.734438 3.886456 2.127910 3.601467 4.925733 40 H 5.168283 5.065817 3.424042 5.673243 6.472390 41 H 5.612474 5.716066 3.422344 5.377194 7.015083 42 H 4.980531 2.865937 3.743287 6.268889 5.552626 43 H 4.951116 5.401027 7.171637 5.816149 3.496374 44 H 6.468723 4.455439 4.879419 7.253232 7.020773 45 H 6.341743 6.891244 8.599824 6.866365 4.849568 46 H 4.559773 5.025142 6.126388 4.693566 3.710011 47 H 8.288352 8.705788 10.403384 8.627840 6.867910 48 H 7.036807 7.339202 8.491992 7.036318 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789944 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161113 6.813682 4.212246 4.793779 22 C 6.644308 7.271888 1.367388 7.998518 8.540138 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888420 7.760679 1.475648 9.242651 9.133606 25 C 4.662730 4.193652 7.295968 5.277353 4.855278 26 C 9.112948 9.125327 2.510954 10.478899 10.492747 27 C 8.055403 7.514504 2.481610 9.363032 8.893298 28 C 10.298850 10.110878 3.780989 11.657799 11.491549 29 C 9.372033 8.678049 3.761301 10.661658 10.045535 30 C 10.417462 9.913669 4.270407 11.743416 11.291777 31 C 11.764011 11.132006 5.706262 13.075037 12.499812 32 H 2.754740 3.832055 4.311445 3.978485 4.800762 33 H 4.136267 4.474362 3.591152 5.461128 5.727014 34 H 2.925696 4.169654 4.659772 4.208703 5.169071 35 H 4.587823 3.832108 4.098129 5.611681 4.994796 36 H 3.412837 2.987128 5.353033 4.197497 3.843646 37 H 4.583987 4.616384 4.323897 5.549640 5.573305 38 H 4.000692 2.892916 4.896592 5.052337 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383806 4.640787 7.060565 4.035264 5.154152 43 H 7.560142 8.308708 2.211072 8.903830 9.563797 44 H 5.548152 4.734370 8.026704 6.045162 5.287497 45 H 9.254168 9.528920 2.741254 10.620365 10.868866 46 H 7.274294 6.540505 2.666888 8.539902 7.911082 47 H 11.240561 11.147391 4.656993 12.607110 12.525798 48 H 9.695873 8.747332 4.628862 10.931729 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793708 8.833708 0.000000 24 C 7.811162 2.540008 9.774897 0.000000 25 C 2.087925 7.700466 5.339126 7.992458 0.000000 26 C 8.931669 3.037012 11.082744 1.399785 9.188709 27 C 7.878812 3.763278 9.707786 1.399728 7.698385 28 C 9.957199 4.417220 12.178447 2.421144 10.001337 29 C 9.021408 4.947070 10.936429 2.420534 8.646655 30 C 9.999457 5.212815 12.114629 2.794989 9.757132 31 C 11.228778 6.624937 13.385369 4.230869 10.833767 32 H 4.830909 4.224761 4.834281 5.692924 5.969448 33 H 3.244511 3.825837 6.113912 4.578363 3.881780 34 H 2.647959 4.482013 5.158033 5.913686 4.134851 35 H 6.334696 4.872575 5.753849 4.900585 6.506169 36 H 6.022777 5.793864 4.352262 6.403386 6.492629 37 H 6.910360 4.664223 5.962952 5.391206 7.550670 38 H 3.711068 5.643513 5.102303 5.563303 3.195961 39 H 4.619199 7.250470 3.371472 7.377850 4.220330 40 H 4.692910 8.503455 2.160548 9.962302 5.997873 41 H 5.606967 9.411278 2.142773 9.805369 5.342041 42 H 1.080417 6.904650 4.870588 8.178511 3.147410 43 H 7.598909 1.079762 9.802712 2.944436 8.502109 44 H 3.131663 8.541811 5.902457 8.587368 1.080221 45 H 9.148725 2.750421 11.338871 2.161119 9.630530 46 H 7.193437 4.020110 8.789912 2.144556 6.896624 47 H 10.856436 5.083089 13.175903 3.404638 10.961702 48 H 9.290698 5.885381 11.076355 3.404059 8.677731 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718867 4.781680 6.787708 6.016412 6.916937 34 H 6.978578 6.316707 8.182715 7.624198 8.468799 35 H 6.199241 4.730666 7.145894 5.910389 7.024113 36 H 7.666257 6.397434 8.729712 7.633922 8.718044 37 H 6.498525 5.637236 7.608786 6.883657 7.779332 38 H 6.920265 5.145017 7.755569 6.216049 7.451783 39 H 8.770521 6.954159 9.648410 8.025152 9.319315 40 H 11.140754 10.190203 12.368403 11.516027 12.542552 41 H 11.187058 9.438280 12.113411 10.512167 11.808690 42 H 9.231410 8.412766 10.340134 9.613989 10.515539 43 H 2.935191 4.300480 4.264965 5.302322 5.289531 44 H 9.786352 8.143404 10.491167 8.971832 10.120310 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229744 3.324490 0.000000 34 H 9.832263 2.600317 1.779572 0.000000 35 H 8.272768 3.058828 4.255712 4.717504 0.000000 36 H 10.003932 2.497820 4.736509 4.539455 1.776682 37 H 9.097623 2.479703 4.891962 4.857301 1.774825 38 H 8.616287 4.034446 2.553443 3.474544 3.463091 39 H 10.468848 4.281074 4.507417 4.623639 3.497847 40 H 13.900821 4.514714 6.141009 4.682633 6.493140 41 H 12.953333 5.773583 6.576040 6.170920 5.545570 42 H 11.793733 4.750616 3.640970 2.545055 6.731806 43 H 6.630675 5.161704 4.657637 5.256091 5.930992 44 H 11.101020 6.907145 4.770757 5.186336 7.115285 45 H 4.585071 6.837371 5.980138 7.034211 6.637965 46 H 4.601958 5.569608 4.236556 5.782482 3.917386 47 H 2.672987 8.953391 7.704736 9.042219 8.149802 48 H 2.675109 8.045874 6.467019 8.129009 6.150906 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805640 0.000000 39 H 3.106217 4.656192 2.418279 0.000000 40 H 5.015890 6.213981 6.027254 4.947688 0.000000 41 H 4.496412 6.265194 4.757434 2.498574 4.295687 42 H 6.249198 7.040894 4.525800 5.268862 4.283320 43 H 6.834165 5.632791 6.630868 8.308566 9.340943 44 H 7.179357 8.307597 3.721486 4.599618 6.795813 45 H 7.954344 6.669001 7.476448 9.284420 11.194584 46 H 5.593549 5.068747 4.187119 5.924873 9.419202 47 H 9.702690 8.500483 8.802324 10.710313 13.280691 48 H 7.897275 7.324941 6.270178 7.989286 11.843324 41 42 43 44 45 41 H 0.000000 42 H 6.057137 0.000000 43 H 10.454123 7.573245 0.000000 44 H 5.576975 4.162660 9.346180 0.000000 45 H 11.632317 9.326073 2.300790 10.309552 0.000000 46 H 8.412647 7.795569 4.762607 7.313043 4.292191 47 H 13.167652 11.193204 4.724827 11.460953 2.458078 48 H 10.446753 9.977147 6.318510 8.879767 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832803 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0783651572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0361816106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000040 -0.000001522 -0.000000873 2 9 0.000000014 -0.000000990 -0.000000387 3 9 -0.000000032 0.000000728 -0.000000377 4 8 -0.000000052 0.000000663 0.000000171 5 7 0.000000056 -0.000000300 0.000001089 6 7 0.000000052 0.000000100 -0.000000478 7 7 -0.000000191 0.000000170 0.000001562 8 7 -0.000000025 -0.000000180 0.000002114 9 7 0.000000073 0.000000969 0.000000465 10 6 0.000000053 0.000000073 -0.000000034 11 6 -0.000000032 -0.000000124 -0.000000819 12 6 0.000000038 -0.000000554 0.000000568 13 6 0.000000018 0.000000239 -0.000000180 14 6 -0.000000012 0.000000501 -0.000001352 15 6 0.000000006 -0.000000578 -0.000000740 16 6 0.000000028 -0.000000272 -0.000000331 17 6 -0.000000050 0.000000936 -0.000000078 18 6 0.000000044 -0.000000681 -0.000000515 19 6 -0.000000062 -0.000000117 -0.000000417 20 6 0.000000022 0.000001119 -0.000000119 21 6 0.000000035 -0.000000853 0.000001498 22 6 0.000000060 -0.000001310 -0.000000773 23 6 0.000000011 0.000000585 -0.000000289 24 6 -0.000000018 -0.000000281 -0.000000300 25 6 0.000000162 0.000000116 0.000002029 26 6 -0.000000003 -0.000000701 -0.000000411 27 6 0.000000001 0.000000436 0.000000008 28 6 0.000000058 -0.000000306 -0.000000349 29 6 0.000000112 0.000000771 0.000000286 30 6 0.000000088 0.000000378 0.000000075 31 6 -0.000000363 0.000000509 0.000000492 32 1 0.000000015 -0.000000590 -0.000001026 33 1 -0.000000030 -0.000000619 0.000000645 34 1 0.000000038 -0.000001072 0.000000295 35 1 -0.000000035 0.000000906 -0.000001125 36 1 -0.000000014 0.000000711 -0.000001396 37 1 0.000000015 0.000000272 -0.000001859 38 1 -0.000000024 0.000000731 0.000000712 39 1 -0.000000029 0.000001337 0.000000097 40 1 0.000000007 -0.000000552 -0.000000523 41 1 -0.000000033 0.000001662 -0.000000044 42 1 0.000000007 -0.000001234 0.000001310 43 1 0.000000035 -0.000001800 -0.000000726 44 1 -0.000000037 0.000000649 0.000002483 45 1 0.000000029 -0.000001261 -0.000000670 46 1 -0.000000008 0.000000744 0.000000082 47 1 -0.000000013 -0.000000711 -0.000000280 48 1 -0.000000053 0.000001302 0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002483 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000086 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 25 26 34 64 66 DE= -3.05D-11 DEPred=-2.24D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 0 Eigenvalues --- 0.00013 0.00067 0.00217 0.00241 0.00454 Eigenvalues --- 0.00483 0.00896 0.01136 0.01501 0.01566 Eigenvalues --- 0.01620 0.01796 0.01846 0.02021 0.02104 Eigenvalues --- 0.02127 0.02147 0.02164 0.02178 0.02203 Eigenvalues --- 0.02208 0.02215 0.02237 0.02253 0.02269 Eigenvalues --- 0.02279 0.02284 0.02296 0.02346 0.02472 Eigenvalues --- 0.02516 0.02616 0.02912 0.03859 0.04641 Eigenvalues --- 0.04783 0.04884 0.05130 0.05548 0.05636 Eigenvalues --- 0.05691 0.05815 0.06393 0.06731 0.07018 Eigenvalues --- 0.07898 0.08093 0.08317 0.09259 0.12236 Eigenvalues --- 0.13083 0.14823 0.15409 0.15767 0.15877 Eigenvalues --- 0.15948 0.15985 0.16000 0.16002 0.16007 Eigenvalues --- 0.16029 0.16037 0.16070 0.16303 0.17122 Eigenvalues --- 0.17543 0.18977 0.20241 0.21416 0.22008 Eigenvalues --- 0.22309 0.22631 0.22843 0.23239 0.23719 Eigenvalues --- 0.24038 0.24167 0.24652 0.24913 0.25008 Eigenvalues --- 0.25255 0.25778 0.25998 0.26619 0.27179 Eigenvalues --- 0.27545 0.28574 0.29523 0.30844 0.31234 Eigenvalues --- 0.32453 0.32743 0.33255 0.33955 0.34264 Eigenvalues --- 0.34525 0.34566 0.34723 0.34882 0.35003 Eigenvalues --- 0.35333 0.35436 0.35482 0.35495 0.35629 Eigenvalues --- 0.35652 0.35792 0.35849 0.36093 0.36282 Eigenvalues --- 0.37121 0.39430 0.41043 0.41381 0.42278 Eigenvalues --- 0.43004 0.43696 0.44414 0.45496 0.45950 Eigenvalues --- 0.46390 0.46837 0.47141 0.47523 0.47897 Eigenvalues --- 0.48053 0.49222 0.49567 0.50475 0.51392 Eigenvalues --- 0.53173 0.53536 0.55135 0.56267 0.61174 Eigenvalues --- 0.63726 0.65429 1.27262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.05317699D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11733 0.88267 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.297083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719717 2.594768 2 9 0 -3.548501 -0.954829 1.778532 3 9 0 -6.994536 -0.945060 -1.382985 4 8 0 -0.814691 0.222571 -1.278033 5 7 0 -2.097938 2.014385 0.698566 6 7 0 1.549809 -1.063100 0.252815 7 7 0 -1.832669 2.723063 -0.422932 8 7 0 -3.638114 3.568449 0.633373 9 7 0 8.612137 1.019732 -1.665166 10 6 0 -1.509661 -0.228794 -0.144029 11 6 0 -0.881547 -1.592059 0.276930 12 6 0 -1.347326 0.810980 0.992385 13 6 0 -2.997372 -0.431841 -0.467393 14 6 0 -0.813236 -2.562918 -0.906231 15 6 0 0.483069 -1.423745 0.893567 16 6 0 -3.942578 -0.781197 0.494762 17 6 0 -3.470307 -0.266427 -1.769009 18 6 0 2.649739 -0.992365 1.080793 19 6 0 -5.287166 -0.959081 0.221191 20 6 0 -4.810821 -0.435683 -2.096701 21 6 0 -3.181639 2.524969 1.303395 22 6 0 2.404305 -1.311093 2.387669 23 6 0 -5.698479 -0.778900 -1.090267 24 6 0 3.943154 -0.575763 0.505416 25 6 0 -2.782837 3.642500 -0.414602 26 6 0 5.141583 -0.714005 1.215385 27 6 0 3.975151 -0.026202 -0.781517 28 6 0 6.343820 -0.303511 0.662317 29 6 0 5.172786 0.385682 -1.344614 30 6 0 6.363277 0.250401 -0.622598 31 6 0 7.607144 0.675858 -1.200126 32 1 0 -1.539515 -2.010876 1.044097 33 1 0 -0.290315 1.069771 1.080928 34 1 0 -1.705011 0.422723 1.945128 35 1 0 -0.146071 -2.170509 -1.674222 36 1 0 -1.805656 -2.709216 -1.339302 37 1 0 -0.434484 -3.531959 -0.572733 38 1 0 -0.993018 1.173766 -1.371716 39 1 0 -2.753565 -0.004801 -2.537706 40 1 0 -5.985370 -1.226399 1.003869 41 1 0 -5.166837 -0.304944 -3.111207 42 1 0 -3.589773 2.111652 2.214381 43 1 0 3.087507 -1.316042 3.223789 44 1 0 -2.853461 4.391690 -1.189588 45 1 0 5.144381 -1.157970 2.204982 46 1 0 3.046683 0.073388 -1.331446 47 1 0 7.268799 -0.414940 1.216596 48 1 0 5.191290 0.813183 -2.340739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441142 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606260 4.266448 6.290061 0.000000 5 N 5.064262 3.476592 6.088337 2.960450 0.000000 6 N 2.560557 5.322809 8.700322 3.096337 4.793293 7 N 5.959210 4.617079 6.404819 2.831950 1.352905 8 N 7.145806 4.666847 5.975201 4.777038 2.188951 9 N 9.352720 12.792149 15.732396 9.468391 11.012823 10 C 3.850646 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367304 2.390661 3.829337 12 C 3.656304 2.929382 6.373150 2.405145 1.448424 13 C 5.007413 2.370957 4.132677 2.418572 2.855251 14 C 3.925557 4.156391 6.407279 2.810194 5.017722 15 C 1.747183 4.154108 7.831118 3.018341 4.303529 16 C 5.225518 1.354072 3.587092 3.732832 3.355519 17 C 6.241876 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237502 9.954119 4.363760 5.632679 19 C 6.530946 2.334156 2.342795 4.862819 4.386406 20 C 7.387511 4.108576 2.353183 4.131897 4.601748 21 C 5.927775 3.531194 5.813426 4.191330 1.341984 22 C 1.717087 5.994487 10.133609 5.113847 5.846543 23 C 7.486020 3.589340 1.339051 4.988947 4.895535 24 C 3.984184 7.608509 11.105652 5.143453 6.575786 25 C 7.091317 5.150874 6.302530 4.039186 2.087819 26 C 4.712210 8.711641 12.413311 6.524684 7.753829 27 C 4.967132 8.001346 11.024522 4.821929 6.575488 28 C 6.085795 9.976381 13.509500 7.435455 8.754269 29 C 6.286277 9.360121 12.239938 5.990068 7.725975 30 C 6.763711 10.269438 13.432739 7.207884 8.743527 31 C 8.195600 11.661045 14.692511 8.434384 9.979243 32 H 2.780063 2.385510 6.064977 3.302415 4.078474 33 H 3.339772 3.898902 7.421388 2.560745 2.075090 34 H 3.322122 2.307350 6.397363 3.349850 2.059538 35 H 4.385141 4.997591 6.963333 2.516118 5.191651 36 H 4.794228 3.979482 5.480751 3.095342 5.152741 37 H 3.836535 4.676233 7.098087 3.839075 5.928339 38 H 5.209747 4.580991 6.364572 0.972290 2.492701 39 H 6.446270 4.490477 4.494808 2.323297 3.870454 40 H 6.937738 2.571416 2.606653 5.834596 5.070307 41 H 8.340400 5.191427 2.595570 4.751840 5.414037 42 H 5.801120 3.097575 5.820391 4.844240 2.129020 43 H 2.454608 6.801165 11.090879 6.153119 6.660130 44 H 8.040626 6.154517 6.757722 4.641763 3.128502 45 H 4.447792 8.705707 12.659864 7.039021 8.048870 46 H 4.889544 7.363807 10.092868 3.864624 5.861360 47 H 6.789965 10.845333 14.507983 8.483655 9.690497 48 H 7.106665 9.822332 12.349213 6.127803 7.988310 6 7 8 9 10 6 N 0.000000 7 N 5.121799 0.000000 8 N 6.964956 2.256122 0.000000 9 N 7.608767 10.655443 12.721945 0.000000 10 C 3.195920 2.982547 4.421959 10.311328 0.000000 11 C 2.488347 4.473782 5.861446 10.036097 1.558918 12 C 3.528814 2.427909 3.602809 10.310047 1.548845 13 C 4.646939 3.363321 4.198160 11.761056 1.535929 14 C 3.029327 5.405037 6.924159 10.111827 2.552272 15 C 1.295592 4.928675 6.478723 8.865633 2.544698 16 C 5.504936 4.192102 4.362491 12.865827 2.575323 17 C 5.470286 3.664811 4.528341 12.151150 2.546784 18 C 1.378549 6.013117 7.780636 6.865786 4.402708 19 C 6.837839 5.089856 4.836092 14.165616 3.864744 20 C 6.809661 4.652803 4.986143 13.508525 3.841014 21 C 6.030303 2.199810 1.321419 12.254438 3.531821 22 C 2.312848 6.490443 7.962305 7.771448 4.785394 23 C 7.377148 5.258666 5.110331 14.434657 4.329455 24 C 2.455485 6.715967 8.640977 5.390403 5.502305 25 C 6.431169 1.322215 1.354708 11.759602 4.084251 26 C 3.734869 7.945924 9.785766 4.831994 6.806062 27 C 2.833247 6.435667 8.537284 4.834921 5.525450 28 C 4.871058 8.785948 10.706629 3.509047 7.895121 29 C 4.216245 7.442396 9.574675 3.511966 6.817191 30 C 5.065680 8.563145 10.612008 2.595417 7.902013 31 C 6.467327 9.690467 11.755195 1.159536 9.222248 32 H 3.326910 4.964705 5.975088 10.935298 2.142043 33 H 2.936148 2.715479 4.201363 9.316501 2.161850 34 H 3.957960 3.303872 3.918313 10.946880 2.197093 35 H 2.795681 5.325166 7.103167 9.321156 2.823317 36 H 4.062472 5.509095 6.830697 11.069854 2.769257 37 H 3.273256 6.411136 7.882494 10.185905 3.500098 38 H 3.756147 2.001382 4.092850 9.610871 1.934247 39 H 5.236987 3.572333 4.858629 11.445095 2.706873 40 H 7.574276 5.905839 5.351396 15.008533 4.727034 41 H 7.550151 5.245220 5.600183 13.917828 4.710083 42 H 6.351542 3.227485 2.150391 12.850283 3.920032 43 H 3.354874 7.336285 8.706462 7.738169 5.801574 44 H 7.157098 2.100975 2.148626 11.960611 4.924213 45 H 4.091565 8.405211 10.096594 5.634338 7.117408 46 H 2.458073 5.626211 7.795029 5.655194 4.718214 47 H 5.835738 9.765850 11.626189 3.488179 8.885230 48 H 4.848438 7.527391 9.715719 3.493030 7.128393 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863948 4.489796 17 C 3.555959 3.645977 1.394717 3.616391 4.904884 18 C 3.670941 4.385931 5.882255 4.290350 2.217115 19 C 4.451208 4.387504 2.448527 4.884611 5.827832 20 C 4.733976 4.805457 2.437880 4.682203 6.159809 21 C 4.826383 2.529662 3.451429 6.031448 5.402813 22 C 3.915480 4.530425 6.172729 4.771731 2.436427 23 C 5.072799 5.079143 2.793636 5.204054 6.524030 24 C 4.935869 5.490844 7.009848 5.344603 3.583562 25 C 5.611927 3.472435 4.080326 6.529030 6.168005 26 C 6.158715 6.669426 8.315885 6.586320 4.723245 27 C 5.211500 5.672421 6.991373 5.420252 4.117483 28 C 7.349477 7.778480 9.410132 7.667380 5.971331 29 C 6.572353 6.939330 8.257684 6.687218 5.502447 30 C 7.529362 7.897836 9.386762 7.713466 6.299076 31 C 8.909714 9.219972 10.687359 9.026563 7.716496 32 H 1.094018 2.828866 2.627413 2.153140 2.111452 33 H 2.842764 1.091827 3.461256 4.173569 2.617413 34 H 2.742322 1.089221 2.867183 4.223692 3.050069 35 H 2.163913 4.176491 3.550960 1.090368 2.747183 36 H 2.171226 4.247189 2.714195 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726995 38 H 3.221839 2.417876 2.722721 3.769855 3.749321 39 H 3.734437 3.886457 2.127910 3.601465 4.925732 40 H 5.168284 5.065816 3.424042 5.673247 6.472389 41 H 5.612473 5.716067 3.422344 5.377193 7.015082 42 H 4.980530 2.865936 3.743288 6.268890 5.552623 43 H 4.951116 5.401031 7.171638 5.816147 3.496374 44 H 6.468723 4.455439 4.879419 7.253233 7.020774 45 H 6.341737 6.891257 8.599826 6.866348 4.849564 46 H 4.559779 5.025092 6.126373 4.693602 3.710014 47 H 8.288349 8.705789 10.403383 8.627833 6.867908 48 H 7.036812 7.339156 8.491978 7.036349 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621682 6.789943 0.000000 19 C 1.383619 2.782380 7.983388 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487642 4.161116 6.813674 4.212245 4.793782 22 C 6.644307 7.271889 1.367388 7.998517 8.540138 23 C 2.365483 2.384967 8.628546 1.386205 1.385151 24 C 7.888415 7.760677 1.475648 9.242647 9.133603 25 C 4.662728 4.193655 7.295961 5.277351 4.855281 26 C 9.112946 9.125326 2.510953 10.478897 10.492746 27 C 8.055392 7.514499 2.481610 9.363023 8.893294 28 C 10.298847 10.110876 3.780989 11.657795 11.491547 29 C 9.372021 8.678043 3.761301 10.661648 10.045531 30 C 10.417454 9.913665 4.270407 11.743409 11.291774 31 C 11.764001 11.132001 5.706262 13.075029 12.499809 32 H 2.754740 3.832052 4.311445 3.978484 4.800759 33 H 4.136266 4.474362 3.591144 5.461127 5.727015 34 H 2.925695 4.169654 4.659763 4.208703 5.169072 35 H 4.587826 3.832108 4.098132 5.611684 4.994797 36 H 3.412841 2.987127 5.353035 4.197502 3.843646 37 H 4.583990 4.616383 4.323901 5.549643 5.573305 38 H 4.000691 2.892916 4.896590 5.052336 4.206132 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638622 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383805 4.640790 7.060555 4.035264 5.154155 43 H 7.560142 8.308710 2.211072 8.903829 9.563798 44 H 5.548150 4.734373 8.026698 6.045160 5.287499 45 H 9.254169 9.528920 2.741253 10.620366 10.868865 46 H 7.274279 6.540497 2.666888 8.539890 7.911077 47 H 11.240559 11.147390 4.656993 12.607108 12.525797 48 H 9.695858 8.747325 4.628862 10.931717 10.082729 21 22 23 24 25 21 C 0.000000 22 C 6.862492 0.000000 23 C 4.793710 8.833707 0.000000 24 C 7.811144 2.540008 9.774894 0.000000 25 C 2.087925 7.700470 5.339126 7.992442 0.000000 26 C 8.931669 3.037014 11.082742 1.399785 9.188711 27 C 7.878767 3.763275 9.707780 1.399728 7.698337 28 C 9.957190 4.417220 12.178444 2.421144 10.001331 29 C 9.021359 4.947067 10.936423 2.420534 8.646602 30 C 9.999426 5.212814 12.114625 2.794988 9.757100 31 C 11.228742 6.624936 13.385364 4.230869 10.833730 32 H 4.830910 4.224761 4.834279 5.692924 5.969448 33 H 3.244510 3.825841 6.113911 4.578346 3.881779 34 H 2.647959 4.482013 5.158034 5.913671 4.134851 35 H 6.334696 4.872573 5.753851 4.900592 6.506170 36 H 6.022779 5.793862 4.352264 6.403392 6.492630 37 H 6.910361 4.664220 5.962954 5.391216 7.550670 38 H 3.711069 5.643519 5.102302 5.563297 3.195961 39 H 4.619203 7.250472 3.371472 7.377848 4.220335 40 H 4.692907 8.503454 2.160548 9.962297 5.997870 41 H 5.606971 9.411279 2.142773 9.805368 5.342045 42 H 1.080417 6.904649 4.870589 8.178493 3.147410 43 H 7.598912 1.079762 9.802712 2.944434 8.502115 44 H 3.131663 8.541816 5.902457 8.587352 1.080221 45 H 9.148743 2.750425 11.338870 2.161119 9.630551 46 H 7.193374 4.020106 8.789904 2.144556 6.896555 47 H 10.856438 5.083090 13.175902 3.404638 10.961706 48 H 9.290632 5.885378 11.076347 3.404059 8.677657 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138676 8.075136 7.516943 8.387215 33 H 5.718867 4.781637 6.787700 6.016370 6.916910 34 H 6.978576 6.316673 8.182707 7.624164 8.468777 35 H 6.199235 4.730692 7.145893 5.910415 7.024125 36 H 7.666252 6.397454 8.729711 7.633943 8.718054 37 H 6.498519 5.637268 7.608786 6.883690 7.779350 38 H 6.920267 5.144993 7.755567 6.216024 7.451768 39 H 8.770520 6.954155 9.648409 8.025148 9.319312 40 H 11.140752 10.190193 12.368399 11.516016 12.542544 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231408 8.412722 10.340124 9.613941 10.515508 43 H 2.935194 4.300474 4.264966 5.302317 5.289528 44 H 9.786355 8.143355 10.491160 8.971777 10.120278 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229716 3.324491 0.000000 34 H 9.832239 2.600318 1.779572 0.000000 35 H 8.272782 3.058828 4.255710 4.717504 0.000000 36 H 10.003944 2.497820 4.736509 4.539456 1.776682 37 H 9.097643 2.479703 4.891962 4.857301 1.774825 38 H 8.616271 4.034446 2.553443 3.474544 3.463091 39 H 10.468845 4.281071 4.507418 4.623640 3.497845 40 H 13.900813 4.514714 6.141008 4.682632 6.493144 41 H 12.953331 5.773580 6.576041 6.170921 5.545570 42 H 11.793697 4.750617 3.640969 2.545055 6.731806 43 H 6.630671 5.161704 4.657643 5.256092 5.930991 44 H 11.100981 6.907145 4.770756 5.186336 7.115286 45 H 4.585071 6.837366 5.980154 7.034223 6.637947 46 H 4.601958 5.569612 4.236494 5.782437 3.917429 47 H 2.672987 8.953389 7.704737 9.042218 8.149795 48 H 2.675109 8.045879 6.466964 8.128965 6.150942 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967238 4.805640 0.000000 39 H 3.106214 4.656189 2.418280 0.000000 40 H 5.015895 6.213985 6.027253 4.947688 0.000000 41 H 4.496411 6.265193 4.757434 2.498574 4.295687 42 H 6.249201 7.040894 4.525800 5.268866 4.283317 43 H 6.834163 5.632787 6.630875 8.308568 9.340941 44 H 7.179358 8.307597 3.721486 4.599623 6.795810 45 H 7.954328 6.668977 7.476458 9.284419 11.194584 46 H 5.593581 5.068796 4.187080 5.924868 9.419189 47 H 9.702683 8.500475 8.802327 10.710312 13.280689 48 H 7.897305 7.324986 6.270142 7.989281 11.843311 41 42 43 44 45 41 H 0.000000 42 H 6.057141 0.000000 43 H 10.454123 7.573246 0.000000 44 H 5.576979 4.162660 9.346187 0.000000 45 H 11.632315 9.326090 2.300801 10.309574 0.000000 46 H 8.412645 7.795509 4.762599 7.312972 4.292191 47 H 13.167651 11.193204 4.724830 11.460959 2.458079 48 H 10.446752 9.977084 6.318503 8.879689 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832800 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0788639725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0366804151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3414 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2441 948. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000031 -0.000001442 -0.000001008 2 9 -0.000000020 -0.000001008 -0.000000423 3 9 -0.000000051 0.000000715 -0.000000373 4 8 0.000000045 0.000000600 0.000000165 5 7 0.000000021 -0.000000351 0.000001317 6 7 0.000000080 0.000000085 -0.000000452 7 7 -0.000000006 0.000000353 0.000001614 8 7 0.000000215 -0.000000215 0.000002111 9 7 0.000000026 0.000000913 0.000000491 10 6 0.000000035 0.000000029 0.000000035 11 6 -0.000000017 -0.000000053 -0.000000860 12 6 0.000000084 -0.000000571 0.000000563 13 6 -0.000000031 0.000000216 -0.000000305 14 6 -0.000000021 0.000000475 -0.000001380 15 6 -0.000000021 -0.000000592 -0.000000615 16 6 0.000000004 -0.000000317 -0.000000226 17 6 -0.000000034 0.000000979 -0.000000046 18 6 0.000000021 -0.000000770 -0.000000588 19 6 -0.000000014 -0.000000131 -0.000000414 20 6 -0.000000045 0.000001109 -0.000000094 21 6 -0.000000037 -0.000000930 0.000001348 22 6 0.000000079 -0.000001231 -0.000000672 23 6 0.000000062 0.000000601 -0.000000344 24 6 0.000000036 -0.000000290 -0.000000304 25 6 -0.000000163 0.000000114 0.000001962 26 6 0.000000044 -0.000000606 -0.000000411 27 6 -0.000000012 0.000000419 -0.000000036 28 6 -0.000000045 -0.000000309 -0.000000294 29 6 0.000000134 0.000000684 0.000000325 30 6 0.000000066 0.000000373 0.000000031 31 6 -0.000000265 0.000000564 0.000000437 32 1 0.000000025 -0.000000595 -0.000001008 33 1 -0.000000005 -0.000000621 0.000000644 34 1 0.000000026 -0.000001058 0.000000261 35 1 -0.000000031 0.000000919 -0.000001124 36 1 -0.000000011 0.000000718 -0.000001400 37 1 0.000000010 0.000000271 -0.000001865 38 1 -0.000000040 0.000000766 0.000000721 39 1 -0.000000040 0.000001360 0.000000117 40 1 0.000000003 -0.000000578 -0.000000533 41 1 -0.000000038 0.000001679 -0.000000043 42 1 -0.000000018 -0.000001219 0.000001299 43 1 0.000000042 -0.000001771 -0.000000731 44 1 -0.000000020 0.000000651 0.000002482 45 1 0.000000013 -0.000001223 -0.000000627 46 1 -0.000000019 0.000000703 0.000000063 47 1 0.000000007 -0.000000670 -0.000000259 48 1 -0.000000044 0.000001255 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002482 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000040 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 25 26 34 64 67 DE= 2.73D-12 DEPred=-4.30D-11 R=-6.35D-02 Trust test=-6.35D-02 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 0 Eigenvalues --- 0.00026 0.00145 0.00183 0.00279 0.00458 Eigenvalues --- 0.00568 0.00994 0.01035 0.01181 0.01515 Eigenvalues --- 0.01611 0.01758 0.01834 0.01991 0.02099 Eigenvalues --- 0.02116 0.02128 0.02151 0.02178 0.02204 Eigenvalues --- 0.02208 0.02213 0.02223 0.02247 0.02256 Eigenvalues --- 0.02272 0.02278 0.02287 0.02338 0.02441 Eigenvalues --- 0.02513 0.02514 0.02845 0.03880 0.04400 Eigenvalues --- 0.04771 0.05020 0.05109 0.05606 0.05631 Eigenvalues --- 0.05683 0.05773 0.06336 0.06614 0.06934 Eigenvalues --- 0.07930 0.08090 0.08145 0.09261 0.12059 Eigenvalues --- 0.13481 0.14630 0.15364 0.15682 0.15801 Eigenvalues --- 0.15935 0.15980 0.15999 0.16002 0.16006 Eigenvalues --- 0.16013 0.16031 0.16073 0.16331 0.16922 Eigenvalues --- 0.17463 0.18249 0.19868 0.20863 0.21990 Eigenvalues --- 0.22354 0.22689 0.23088 0.23334 0.23578 Eigenvalues --- 0.24084 0.24143 0.24649 0.24886 0.25004 Eigenvalues --- 0.25233 0.25780 0.25999 0.26236 0.26926 Eigenvalues --- 0.27858 0.28278 0.29446 0.30721 0.31175 Eigenvalues --- 0.32348 0.32510 0.33065 0.33320 0.34087 Eigenvalues --- 0.34506 0.34553 0.34692 0.34890 0.34980 Eigenvalues --- 0.35351 0.35430 0.35485 0.35502 0.35567 Eigenvalues --- 0.35650 0.35665 0.35794 0.36091 0.36229 Eigenvalues --- 0.37006 0.38890 0.40653 0.41090 0.42034 Eigenvalues --- 0.42687 0.43108 0.44431 0.45248 0.45840 Eigenvalues --- 0.46384 0.46641 0.47049 0.47219 0.47513 Eigenvalues --- 0.47891 0.48310 0.49482 0.50273 0.51358 Eigenvalues --- 0.52679 0.53507 0.54646 0.56199 0.61137 Eigenvalues --- 0.62061 0.64288 1.27393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.76267495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95028 0.04972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 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0.00000 0.00000 -0.00156 D79 0.00311 0.00000 -0.00000 0.00000 0.00000 0.00311 D80 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00001 0.00001 0.00425 D86 -3.12280 0.00000 -0.00000 -0.00000 -0.00000 -3.12281 D87 3.13061 0.00000 0.00000 0.00001 0.00001 3.13062 D88 0.00356 0.00000 -0.00000 0.00000 0.00000 0.00356 D89 -2.93450 -0.00000 -0.00000 -0.00003 -0.00003 -2.93453 D90 0.20898 -0.00000 -0.00000 -0.00003 -0.00004 0.20894 D91 0.22285 -0.00000 -0.00000 -0.00003 -0.00004 0.22281 D92 -2.91686 -0.00000 -0.00000 -0.00004 -0.00004 -2.91690 D93 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 -0.00001 -0.00001 -3.12965 D102 0.02638 -0.00000 -0.00000 -0.00001 -0.00001 0.02638 D103 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D104 -3.11709 0.00000 -0.00000 -0.00000 -0.00000 -3.11710 D105 3.13141 0.00000 0.00000 0.00001 0.00001 3.13142 D106 -0.00903 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 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 0.000026 0.000004 NO Predicted change in Energy=-1.069138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719710 2.594766 2 9 0 -3.548507 -0.954840 1.778527 3 9 0 -6.994529 -0.945088 -1.383004 4 8 0 -0.814693 0.222596 -1.278024 5 7 0 -2.097957 2.014391 0.698582 6 7 0 1.549812 -1.063079 0.252818 7 7 0 -1.832690 2.723078 -0.422911 8 7 0 -3.638141 3.568446 0.633397 9 7 0 8.612155 1.019674 -1.665186 10 6 0 -1.509664 -0.228780 -0.144025 11 6 0 -0.881543 -1.592043 0.276928 12 6 0 -1.347338 0.810989 0.992395 13 6 0 -2.997373 -0.431835 -0.467394 14 6 0 -0.813226 -2.562896 -0.906238 15 6 0 0.483072 -1.423726 0.893567 16 6 0 -3.942580 -0.781204 0.494756 17 6 0 -3.470305 -0.266419 -1.769011 18 6 0 2.649743 -0.992353 1.080795 19 6 0 -5.287165 -0.959099 0.221178 20 6 0 -4.810816 -0.435687 -2.096710 21 6 0 -3.181662 2.524964 1.303412 22 6 0 2.404309 -1.311087 2.387669 23 6 0 -5.698474 -0.778917 -1.090281 24 6 0 3.943161 -0.575761 0.505417 25 6 0 -2.782864 3.642508 -0.414578 26 6 0 5.141585 -0.713976 1.215397 27 6 0 3.975165 -0.026237 -0.781533 28 6 0 6.343825 -0.303498 0.662324 29 6 0 5.172803 0.385633 -1.344634 30 6 0 6.363290 0.250375 -0.622607 31 6 0 7.607159 0.675814 -1.200141 32 1 0 -1.539509 -2.010867 1.044093 33 1 0 -0.290328 1.069785 1.080943 34 1 0 -1.705023 0.422725 1.945135 35 1 0 -0.146071 -2.170475 -1.674230 36 1 0 -1.805647 -2.709205 -1.339304 37 1 0 -0.434459 -3.531933 -0.572746 38 1 0 -0.993028 1.173790 -1.371704 39 1 0 -2.753563 -0.004783 -2.537704 40 1 0 -5.985370 -1.226427 1.003852 41 1 0 -5.166829 -0.304946 -3.111216 42 1 0 -3.589795 2.111640 2.214395 43 1 0 3.087511 -1.316047 3.223789 44 1 0 -2.853493 4.391703 -1.189560 45 1 0 5.144380 -1.157910 2.205008 46 1 0 3.046701 0.073336 -1.331470 47 1 0 7.268801 -0.414908 1.216612 48 1 0 5.191312 0.813104 -2.340772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441148 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606260 4.266450 6.290062 0.000000 5 N 5.064267 3.476594 6.088344 2.960450 0.000000 6 N 2.560556 5.322815 8.700322 3.096340 4.793302 7 N 5.959215 4.617081 6.404826 2.831951 1.352905 8 N 7.145810 4.666849 5.975216 4.777039 2.188951 9 N 9.352722 12.792169 15.732403 9.468405 11.012873 10 C 3.850648 2.894866 5.668502 1.404521 2.467365 11 C 2.837048 3.126263 6.367301 2.390661 3.829336 12 C 3.656308 2.929385 6.373154 2.405144 1.448424 13 C 5.007415 2.370958 4.132678 2.418573 2.855253 14 C 3.925555 4.156388 6.407270 2.810194 5.017722 15 C 1.747182 4.154111 7.831117 3.018340 4.303531 16 C 5.225522 1.354072 3.587092 3.732833 3.355522 17 C 6.241877 3.614563 3.609674 2.744537 3.629662 18 C 2.536185 6.237511 9.954121 4.363765 5.632695 19 C 6.530949 2.334156 2.342795 4.862820 4.386411 20 C 7.387511 4.108576 2.353183 4.131898 4.601754 21 C 5.927780 3.531196 5.813437 4.191331 1.341984 22 C 1.717087 5.994496 10.133612 5.113850 5.846556 23 C 7.486022 3.589340 1.339051 4.988948 4.895541 24 C 3.984185 7.608521 11.105656 5.143462 6.575812 25 C 7.091322 5.150876 6.302539 4.039187 2.087819 26 C 4.712210 8.711649 12.413314 6.524689 7.753842 27 C 4.967134 8.001365 11.024529 4.821945 6.575539 28 C 6.085796 9.976392 13.509504 7.435462 8.754291 29 C 6.286280 9.360142 12.239946 5.990086 7.726030 30 C 6.763713 10.269455 13.432746 7.207897 8.743569 31 C 8.195602 11.661063 14.692517 8.434398 9.979289 32 H 2.780061 2.385510 6.064975 3.302415 4.078473 33 H 3.339776 3.898905 7.421392 2.560744 2.075090 34 H 3.322128 2.307352 6.397366 3.349850 2.059537 35 H 4.385144 4.997586 6.963316 2.516112 5.191646 36 H 4.794223 3.979476 5.480741 3.095352 5.152745 37 H 3.836528 4.676237 7.098085 3.839073 5.928339 38 H 5.209749 4.580992 6.364573 0.972290 2.492702 39 H 6.446270 4.490478 4.494808 2.323298 3.870456 40 H 6.937742 2.571416 2.606653 5.834597 5.070312 41 H 8.340400 5.191427 2.595570 4.751840 5.414043 42 H 5.801125 3.097577 5.820402 4.844241 2.129021 43 H 2.454607 6.801175 11.090883 6.153124 6.660147 44 H 8.040631 6.154518 6.757732 4.641765 3.128502 45 H 4.447792 8.705711 12.659867 7.039023 8.048867 46 H 4.889546 7.363830 10.092876 3.864647 5.861425 47 H 6.789965 10.845341 14.507987 8.483660 9.690511 48 H 7.106668 9.822356 12.349222 6.127824 7.988379 6 7 8 9 10 6 N 0.000000 7 N 5.121808 0.000000 8 N 6.964964 2.256122 0.000000 9 N 7.608765 10.655498 12.722008 0.000000 10 C 3.195924 2.982547 4.421959 10.311343 0.000000 11 C 2.488347 4.473782 5.861446 10.036094 1.558917 12 C 3.528822 2.427910 3.602809 10.310082 1.548844 13 C 4.646942 3.363323 4.198163 11.761069 1.535929 14 C 3.029325 5.405038 6.924159 10.111807 2.552272 15 C 1.295592 4.928677 6.478725 8.865631 2.544699 16 C 5.504939 4.192105 4.362495 12.865842 2.575324 17 C 5.470287 3.664814 4.528347 12.151159 2.546784 18 C 1.378549 6.013133 7.780652 6.865787 4.402715 19 C 6.837841 5.089860 4.836101 14.165628 3.864745 20 C 6.809661 4.652809 4.986154 13.508532 3.841014 21 C 6.030311 2.199810 1.321419 12.254493 3.531821 22 C 2.312847 6.490455 7.962318 7.771451 4.785399 23 C 7.377148 5.258673 5.110343 14.434666 4.329455 24 C 2.455484 6.715995 8.641005 5.390403 5.502315 25 C 6.431178 1.322214 1.354708 11.759666 4.084251 26 C 3.734872 7.945937 9.785778 4.831993 6.806068 27 C 2.833242 6.435722 8.537341 4.834920 5.525467 28 C 4.871059 8.785972 10.706653 3.509047 7.895130 29 C 4.216241 7.442457 9.574740 3.511966 6.817209 30 C 5.065679 8.563190 10.612057 2.595417 7.902027 31 C 6.467325 9.690518 11.755252 1.159536 9.222263 32 H 3.326909 4.964705 5.975087 10.935295 2.142043 33 H 2.936157 2.715480 4.201363 9.316542 2.161850 34 H 3.957967 3.303872 3.918312 10.946915 2.197092 35 H 2.795686 5.325161 7.103162 9.321141 2.823312 36 H 4.062473 5.509102 6.830702 11.069839 2.769261 37 H 3.273244 6.411136 7.882496 10.185862 3.500098 38 H 3.756153 2.001384 4.092851 9.610902 1.934247 39 H 5.236988 3.572336 4.858634 11.445102 2.706873 40 H 7.574278 5.905844 5.351405 15.008547 4.727035 41 H 7.550150 5.245226 5.600195 13.917832 4.710083 42 H 6.351550 3.227485 2.150391 12.850337 3.920033 43 H 3.354874 7.336302 8.706480 7.738176 5.801581 44 H 7.157108 2.100975 2.148626 11.960681 4.924213 45 H 4.091571 8.405209 10.096587 5.634337 7.117411 46 H 2.458065 5.626284 7.795101 5.655193 4.718237 47 H 5.835740 9.765866 11.626204 3.488179 8.885236 48 H 4.848432 7.527469 9.715803 3.493030 7.128415 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863944 4.489798 17 C 3.555958 3.645979 1.394717 3.616386 4.904883 18 C 3.670942 4.385945 5.882261 4.290345 2.217115 19 C 4.451206 4.387508 2.448527 4.884604 5.827832 20 C 4.733973 4.805460 2.437880 4.682196 6.159807 21 C 4.826382 2.529662 3.451431 6.031448 5.402815 22 C 3.915480 4.530436 6.172734 4.771727 2.436427 23 C 5.072796 5.079146 2.793636 5.204047 6.524029 24 C 4.935869 5.490865 7.009856 5.344595 3.583562 25 C 5.611927 3.472436 4.080327 6.529030 6.168007 26 C 6.158717 6.669436 8.315891 6.586321 4.723247 27 C 5.211497 5.672460 6.991386 5.420229 4.117481 28 C 7.349478 7.778497 9.410139 7.667376 5.971332 29 C 6.572349 6.939372 8.257699 6.687194 5.502445 30 C 7.529360 7.897867 9.386773 7.713451 6.299076 31 C 8.909712 9.220006 10.687372 9.026545 7.716495 32 H 1.094018 2.828864 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617414 34 H 2.742321 1.089220 2.867183 4.223691 3.050072 35 H 2.163913 4.176488 3.550950 1.090368 2.747187 36 H 2.171227 4.247191 2.714195 1.092635 3.446216 37 H 2.164487 4.705740 4.023710 1.092572 2.726990 38 H 3.221839 2.417876 2.722721 3.769855 3.749322 39 H 3.734436 3.886458 2.127910 3.601462 4.925732 40 H 5.168282 5.065820 3.424042 5.673240 6.472390 41 H 5.612470 5.716070 3.422344 5.377186 7.015080 42 H 4.980529 2.865937 3.743290 6.268889 5.552626 43 H 4.951116 5.401045 7.171644 5.816142 3.496374 44 H 6.468723 4.455440 4.879420 7.253234 7.020776 45 H 6.341743 6.891255 8.599829 6.866360 4.849569 46 H 4.559773 5.025143 6.126390 4.693568 3.710010 47 H 8.288351 8.705800 10.403389 8.627833 6.867910 48 H 7.036807 7.339206 8.491995 7.036316 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621688 6.789946 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487645 4.161120 6.813690 4.212252 4.793790 22 C 6.644313 7.271892 1.367388 7.998522 8.540141 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888424 7.760682 1.475648 9.242654 9.133607 25 C 4.662730 4.193659 7.295979 5.277356 4.855288 26 C 9.112953 9.125330 2.510954 10.478902 10.492749 27 C 8.055406 7.514507 2.481610 9.363035 8.893301 28 C 10.298855 10.110881 3.780989 11.657802 11.491551 29 C 9.372037 8.678052 3.761301 10.661661 10.045538 30 C 10.417466 9.913673 4.270407 11.743420 11.291780 31 C 11.764015 11.132009 5.706262 13.075041 12.499815 32 H 2.754740 3.832053 4.311445 3.978483 4.800758 33 H 4.136269 4.474364 3.591161 5.461130 5.727017 34 H 2.925698 4.169655 4.659777 4.208706 5.169074 35 H 4.587816 3.832094 4.098135 5.611671 4.994779 36 H 3.412836 2.987129 5.353033 4.197493 3.843643 37 H 4.583992 4.616383 4.323883 5.549644 5.573303 38 H 4.000691 2.892915 4.896602 5.052336 4.206133 39 H 3.348493 1.083079 6.577580 3.865396 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408567 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383809 4.640794 7.060571 4.035271 5.154162 43 H 7.560149 8.308714 2.211073 8.903835 9.563802 44 H 5.548152 4.734377 8.026716 6.045165 5.287507 45 H 9.254172 9.528923 2.741254 10.620369 10.868868 46 H 7.274296 6.540507 2.666888 8.539904 7.911085 47 H 11.240565 11.147394 4.656993 12.607114 12.525800 48 H 9.695876 8.747336 4.628862 10.931732 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862504 0.000000 23 C 4.793719 8.833710 0.000000 24 C 7.811171 2.540009 9.774899 0.000000 25 C 2.087925 7.700484 5.339134 7.992471 0.000000 26 C 8.931681 3.037013 11.082746 1.399785 9.188725 27 C 7.878819 3.763279 9.707788 1.399728 7.698396 28 C 9.957213 4.417221 12.178449 2.421144 10.001357 29 C 9.021418 4.947071 10.936433 2.420534 8.646669 30 C 9.999471 5.212817 12.114632 2.794989 9.757150 31 C 11.228793 6.624938 13.385373 4.230869 10.833788 32 H 4.830908 4.224759 4.834278 5.692923 5.969447 33 H 3.244510 3.825853 6.113915 4.578371 3.881780 34 H 2.647958 4.482025 5.158037 5.913691 4.134851 35 H 6.334691 4.872577 5.753835 4.900590 6.506164 36 H 6.022781 5.793858 4.352256 6.403387 6.492636 37 H 6.910362 4.664206 5.962952 5.391191 7.550670 38 H 3.711070 5.643527 5.102302 5.563314 3.195962 39 H 4.619206 7.250474 3.371472 7.377853 4.220338 40 H 4.692915 8.503459 2.160548 9.962305 5.997875 41 H 5.606980 9.411280 2.142773 9.805371 5.342054 42 H 1.080417 6.904662 4.870598 8.178518 3.147411 43 H 7.598930 1.079762 9.802716 2.944437 8.502134 44 H 3.131663 8.541829 5.902464 8.587382 1.080221 45 H 9.148738 2.750421 11.338873 2.161119 9.630547 46 H 7.193440 4.020111 8.789914 2.144556 6.896630 47 H 10.856452 5.083089 13.175906 3.404637 10.961723 48 H 9.290706 5.885382 11.076358 3.404058 8.677743 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423648 0.000000 30 C 2.408484 2.409339 1.399357 1.398883 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807958 6.138672 8.075136 7.516939 8.387213 33 H 5.718878 4.781685 6.787720 6.016419 6.916947 34 H 6.978586 6.316710 8.182723 7.624202 8.468807 35 H 6.199245 4.730671 7.145896 5.910393 7.024116 36 H 7.666255 6.397438 8.729710 7.633926 8.718044 37 H 6.498508 5.637223 7.608766 6.883642 7.779314 38 H 6.920277 5.145027 7.755582 6.216060 7.451795 39 H 8.770524 6.954163 9.648413 8.025156 9.319319 40 H 11.140758 10.190206 12.368406 11.516030 12.542556 41 H 11.187059 9.438282 12.113413 10.512170 11.808692 42 H 9.231420 8.412771 10.340146 9.613996 10.515550 43 H 2.935192 4.300482 4.264967 5.302325 5.289534 44 H 9.786370 8.143417 10.491188 8.971849 10.120332 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404947 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229755 3.324489 0.000000 34 H 9.832271 2.600316 1.779572 0.000000 35 H 8.272769 3.058828 4.255710 4.717501 0.000000 36 H 10.003931 2.497816 4.736513 4.539455 1.776682 37 H 9.097603 2.479707 4.891960 4.857302 1.774825 38 H 8.616300 4.034446 2.553445 3.474545 3.463085 39 H 10.468852 4.281071 4.507419 4.623640 3.497831 40 H 13.900825 4.514713 6.141012 4.682636 6.493132 41 H 12.953335 5.773579 6.576043 6.170923 5.545551 42 H 11.793746 4.750615 3.640969 2.545054 6.731801 43 H 6.630678 5.161702 4.657659 5.256107 5.930994 44 H 11.101044 6.907145 4.770757 5.186336 7.115280 45 H 4.585070 6.837370 5.980151 7.034221 6.637970 46 H 4.601957 5.569607 4.236556 5.782482 3.917392 47 H 2.672986 8.953389 7.704749 9.042228 8.149804 48 H 2.675109 8.045873 6.467023 8.129012 6.150908 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967247 4.805638 0.000000 39 H 3.106221 4.656189 2.418279 0.000000 40 H 5.015884 6.213986 6.027253 4.947687 0.000000 41 H 4.496408 6.265190 4.757434 2.498573 4.295687 42 H 6.249201 7.040896 4.525801 5.268869 4.283326 43 H 6.834157 5.632770 6.630885 8.308572 9.340948 44 H 7.179366 8.307598 3.721488 4.599627 6.795814 45 H 7.954340 6.668984 7.476461 9.284424 11.194587 46 H 5.593556 5.068737 4.187126 5.924877 9.419204 47 H 9.702685 8.500462 8.802338 10.710316 13.280695 48 H 7.897280 7.324927 6.270187 7.989290 11.843327 41 42 43 44 45 41 H 0.000000 42 H 6.057150 0.000000 43 H 10.454126 7.573264 0.000000 44 H 5.576989 4.162660 9.346206 0.000000 45 H 11.632318 9.326085 2.300789 10.309571 0.000000 46 H 8.412649 7.795571 4.762609 7.313051 4.292191 47 H 13.167653 11.193218 4.724828 11.460977 2.458077 48 H 10.446756 9.977153 6.318512 8.879782 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629478 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0774555378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0352720180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1624 979. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000012 -0.000001189 -0.000000730 2 9 0.000000046 -0.000000930 -0.000000578 3 9 -0.000000024 0.000000741 -0.000000366 4 8 -0.000000129 0.000000815 0.000000049 5 7 0.000000501 -0.000000338 0.000001016 6 7 0.000000400 -0.000000300 -0.000000775 7 7 -0.000000285 -0.000000098 0.000001499 8 7 -0.000000469 -0.000000137 0.000001843 9 7 0.000000082 0.000001025 0.000000495 10 6 -0.000000008 -0.000000026 0.000000086 11 6 -0.000000136 -0.000000242 -0.000000713 12 6 -0.000000213 -0.000000431 0.000000509 13 6 -0.000000011 0.000000180 -0.000000198 14 6 -0.000000006 0.000000408 -0.000001415 15 6 -0.000000030 -0.000000745 -0.000000686 16 6 0.000000017 -0.000000316 -0.000000150 17 6 -0.000000028 0.000000897 -0.000000074 18 6 -0.000000123 -0.000000306 -0.000000393 19 6 0.000000153 -0.000000148 -0.000000292 20 6 0.000000042 0.000001220 -0.000000164 21 6 0.000000122 -0.000000832 0.000001514 22 6 0.000000180 -0.000001559 -0.000000815 23 6 -0.000000101 0.000000611 -0.000000365 24 6 -0.000000114 -0.000000202 -0.000000314 25 6 0.000000323 0.000000262 0.000002385 26 6 -0.000000082 -0.000000891 -0.000000310 27 6 -0.000000081 0.000000435 0.000000057 28 6 0.000000130 -0.000000568 0.000000303 29 6 -0.000000523 0.000000808 -0.000000038 30 6 0.000000008 0.000000379 0.000000158 31 6 0.000000202 0.000000654 0.000000167 32 1 0.000000026 -0.000000530 -0.000001082 33 1 -0.000000060 -0.000000600 0.000000631 34 1 0.000000045 -0.000001149 0.000000400 35 1 0.000000034 0.000000896 -0.000001134 36 1 -0.000000009 0.000000769 -0.000001384 37 1 -0.000000048 0.000000342 -0.000001826 38 1 0.000000044 0.000000715 0.000000733 39 1 0.000000014 0.000001342 0.000000078 40 1 -0.000000015 -0.000000560 -0.000000514 41 1 -0.000000047 0.000001687 -0.000000073 42 1 0.000000014 -0.000001189 0.000001326 43 1 -0.000000007 -0.000001727 -0.000000784 44 1 -0.000000026 0.000000615 0.000002517 45 1 0.000000040 -0.000001237 -0.000000790 46 1 0.000000093 0.000000760 0.000000096 47 1 0.000000082 -0.000000691 -0.000000279 48 1 -0.000000011 0.000001382 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002517 RMS 0.000000716 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 0.000000111 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 25 26 34 64 68 DE= 4.50D-11 DEPred=-1.07D-11 R=-4.21D+00 Trust test=-4.21D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00018 0.00154 0.00179 0.00298 0.00484 Eigenvalues --- 0.00521 0.00718 0.00972 0.01172 0.01502 Eigenvalues --- 0.01570 0.01749 0.01835 0.01978 0.02099 Eigenvalues --- 0.02113 0.02134 0.02150 0.02174 0.02204 Eigenvalues --- 0.02210 0.02213 0.02226 0.02246 0.02262 Eigenvalues --- 0.02267 0.02279 0.02287 0.02339 0.02453 Eigenvalues --- 0.02508 0.02515 0.02816 0.03852 0.04425 Eigenvalues --- 0.04756 0.04904 0.05119 0.05563 0.05629 Eigenvalues --- 0.05680 0.05782 0.06382 0.06590 0.07245 Eigenvalues --- 0.07736 0.08018 0.08149 0.09266 0.12178 Eigenvalues --- 0.13421 0.14651 0.15387 0.15664 0.15799 Eigenvalues --- 0.15970 0.15980 0.15999 0.16004 0.16007 Eigenvalues --- 0.16015 0.16027 0.16077 0.16311 0.16865 Eigenvalues --- 0.17491 0.18228 0.19868 0.20715 0.21994 Eigenvalues --- 0.22328 0.22695 0.22818 0.23256 0.23615 Eigenvalues --- 0.24045 0.24132 0.24635 0.24894 0.25017 Eigenvalues --- 0.25237 0.25784 0.26140 0.26354 0.26923 Eigenvalues --- 0.27769 0.28424 0.29472 0.30813 0.31146 Eigenvalues --- 0.32259 0.32499 0.32925 0.33389 0.34068 Eigenvalues --- 0.34509 0.34557 0.34704 0.34891 0.34972 Eigenvalues --- 0.35332 0.35415 0.35485 0.35496 0.35562 Eigenvalues --- 0.35653 0.35682 0.35808 0.36104 0.36228 Eigenvalues --- 0.36978 0.38789 0.40614 0.41180 0.42039 Eigenvalues --- 0.42345 0.43090 0.44313 0.45425 0.45834 Eigenvalues --- 0.46504 0.46715 0.47075 0.47266 0.47518 Eigenvalues --- 0.47895 0.48483 0.49616 0.50202 0.51256 Eigenvalues --- 0.52859 0.53520 0.54709 0.56149 0.60998 Eigenvalues --- 0.62550 0.64235 1.27268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.04866318D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17595 0.82405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04169 0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 0.00000 1.87699 A3 2.09642 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 -0.00000 1.95432 A7 1.79069 0.00000 -0.00000 0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 0.00000 1.90159 A11 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 0.00000 1.89346 A36 1.98577 -0.00000 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1.92930 A55 2.14067 0.00000 -0.00000 0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 0.00000 -0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 -0.00000 0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 -0.00000 0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 0.00000 2.15511 A69 2.10733 0.00000 -0.00000 0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 -0.00000 0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A72 2.10593 0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 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0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00089 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 0.000019 0.000004 NO Predicted change in Energy=-4.819224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719714 2.594769 2 9 0 -3.548505 -0.954833 1.778531 3 9 0 -6.994533 -0.945072 -1.382994 4 8 0 -0.814691 0.222580 -1.278028 5 7 0 -2.097945 2.014388 0.698572 6 7 0 1.549810 -1.063091 0.252818 7 7 0 -1.832674 2.723070 -0.422924 8 7 0 -3.638126 3.568447 0.633377 9 7 0 8.612144 1.019711 -1.665175 10 6 0 -1.509662 -0.228789 -0.144026 11 6 0 -0.881545 -1.592052 0.276932 12 6 0 -1.347332 0.810984 0.992390 13 6 0 -2.997373 -0.431839 -0.467392 14 6 0 -0.813233 -2.562910 -0.906231 15 6 0 0.483071 -1.423737 0.893569 16 6 0 -3.942579 -0.781200 0.494760 17 6 0 -3.470305 -0.266425 -1.769010 18 6 0 2.649741 -0.992360 1.080794 19 6 0 -5.287166 -0.959088 0.221185 20 6 0 -4.810818 -0.435685 -2.096705 21 6 0 -3.181651 2.524967 1.303397 22 6 0 2.404308 -1.311091 2.387669 23 6 0 -5.698477 -0.778907 -1.090273 24 6 0 3.943157 -0.575762 0.505416 25 6 0 -2.782846 3.642503 -0.414596 26 6 0 5.141585 -0.714000 1.215386 27 6 0 3.975155 -0.026209 -0.781521 28 6 0 6.343823 -0.303512 0.662316 29 6 0 5.172792 0.385670 -1.344619 30 6 0 6.363282 0.250391 -0.622602 31 6 0 7.607149 0.675841 -1.200133 32 1 0 -1.539513 -2.010871 1.044099 33 1 0 -0.290321 1.069777 1.080936 34 1 0 -1.705018 0.422726 1.945132 35 1 0 -0.146072 -2.170497 -1.674222 36 1 0 -1.805654 -2.709213 -1.339299 37 1 0 -0.434475 -3.531949 -0.572734 38 1 0 -0.993021 1.173775 -1.371710 39 1 0 -2.753563 -0.004794 -2.537704 40 1 0 -5.985370 -1.226411 1.003862 41 1 0 -5.166832 -0.304945 -3.111211 42 1 0 -3.589787 2.111647 2.214382 43 1 0 3.087511 -1.316044 3.223789 44 1 0 -2.853470 4.391695 -1.189580 45 1 0 5.144383 -1.157958 2.204986 46 1 0 3.046688 0.073379 -1.331451 47 1 0 7.268802 -0.414939 1.216596 48 1 0 5.191296 0.813164 -2.340747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606259 4.266449 6.290061 0.000000 5 N 5.064267 3.476595 6.088340 2.960450 0.000000 6 N 2.560556 5.322812 8.700322 3.096337 4.793296 7 N 5.959213 4.617082 6.404825 2.831950 1.352905 8 N 7.145811 4.666849 5.975205 4.777036 2.188951 9 N 9.352720 12.792158 15.732398 9.468396 11.012842 10 C 3.850647 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656307 2.929384 6.373152 2.405145 1.448424 13 C 5.007415 2.370958 4.132677 2.418572 2.855253 14 C 3.925555 4.156388 6.407274 2.810194 5.017722 15 C 1.747182 4.154110 7.831118 3.018340 4.303530 16 C 5.225521 1.354072 3.587092 3.732832 3.355522 17 C 6.241877 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237507 9.954120 4.363761 5.632686 19 C 6.530949 2.334156 2.342795 4.862819 4.386410 20 C 7.387512 4.108576 2.353183 4.131897 4.601751 21 C 5.927781 3.531196 5.813427 4.191328 1.341984 22 C 1.717087 5.994494 10.133611 5.113848 5.846550 23 C 7.486022 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608516 11.105653 5.143456 6.575797 25 C 7.091320 5.150877 6.302534 4.039185 2.087819 26 C 4.712210 8.711647 12.413312 6.524685 7.753837 27 C 4.967132 8.001354 11.024524 4.821933 6.575504 28 C 6.085795 9.976387 13.509501 7.435458 8.754280 29 C 6.286278 9.360130 12.239940 5.990074 7.725993 30 C 6.763711 10.269446 13.432741 7.207888 8.743543 31 C 8.195601 11.661053 14.692512 8.434389 9.979261 32 H 2.780062 2.385510 6.064978 3.302415 4.078474 33 H 3.339774 3.898903 7.421389 2.560745 2.075090 34 H 3.322128 2.307351 6.397364 3.349850 2.059537 35 H 4.385142 4.997588 6.963324 2.516116 5.191649 36 H 4.794225 3.979477 5.480745 3.095347 5.152743 37 H 3.836531 4.676233 7.098085 3.839074 5.928339 38 H 5.209748 4.580992 6.364573 0.972290 2.492701 39 H 6.446270 4.490478 4.494808 2.323297 3.870454 40 H 6.937742 2.571416 2.606653 5.834597 5.070311 41 H 8.340401 5.191427 2.595570 4.751840 5.414040 42 H 5.801128 3.097575 5.820390 4.844239 2.129021 43 H 2.454608 6.801173 11.090882 6.153121 6.660139 44 H 8.040629 6.154520 6.757728 4.641762 3.128502 45 H 4.447792 8.705712 12.659865 7.039022 8.048874 46 H 4.889544 7.363815 10.092869 3.864630 5.861379 47 H 6.789965 10.845339 14.507985 8.483657 9.690507 48 H 7.106666 9.822341 12.349215 6.127809 7.988331 6 7 8 9 10 6 N 0.000000 7 N 5.121800 0.000000 8 N 6.964958 2.256122 0.000000 9 N 7.608766 10.655461 12.721969 0.000000 10 C 3.195922 2.982548 4.421958 10.311334 0.000000 11 C 2.488347 4.473782 5.861445 10.036096 1.558917 12 C 3.528817 2.427909 3.602809 10.310062 1.548845 13 C 4.646940 3.363324 4.198160 11.761061 1.535929 14 C 3.029327 5.405038 6.924157 10.111820 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504938 4.192106 4.362492 12.865834 2.575323 17 C 5.470285 3.664814 4.528340 12.151152 2.546784 18 C 1.378549 6.013122 7.780644 6.865786 4.402711 19 C 6.837840 5.089860 4.836095 14.165621 3.864745 20 C 6.809661 4.652808 4.986144 13.508527 3.841014 21 C 6.030306 2.199810 1.321419 12.254461 3.531819 22 C 2.312847 6.490448 7.962314 7.771448 4.785397 23 C 7.377148 5.258672 5.110333 14.434660 4.329455 24 C 2.455485 6.715976 8.640989 5.390403 5.502309 25 C 6.431171 1.322215 1.354708 11.759625 4.084250 26 C 3.734870 7.945930 9.785776 4.831994 6.806065 27 C 2.833245 6.435683 8.537302 4.834921 5.525456 28 C 4.871058 8.785958 10.706643 3.509047 7.895125 29 C 4.216244 7.442414 9.574696 3.511966 6.817197 30 C 5.065679 8.563160 10.612028 2.595417 7.902019 31 C 6.467326 9.690484 11.755217 1.159536 9.222254 32 H 3.326910 4.964706 5.975087 10.935297 2.142043 33 H 2.936151 2.715479 4.201364 9.316518 2.161850 34 H 3.957964 3.303872 3.918313 10.946896 2.197092 35 H 2.795684 5.325164 7.103163 9.321151 2.823315 36 H 4.062473 5.509099 6.830697 11.069849 2.769258 37 H 3.273253 6.411136 7.882494 10.185889 3.500098 38 H 3.756148 2.001382 4.092849 9.610882 1.934247 39 H 5.236986 3.572335 4.858627 11.445096 2.706873 40 H 7.574278 5.905844 5.351400 15.008539 4.727035 41 H 7.550150 5.245224 5.600183 13.917828 4.710083 42 H 6.351547 3.227485 2.150391 12.850307 3.920031 43 H 3.354874 7.336292 8.706473 7.738171 5.801577 44 H 7.157099 2.100975 2.148626 11.960634 4.924213 45 H 4.091566 8.405214 10.096599 5.634337 7.117410 46 H 2.458071 5.626230 7.795049 5.655193 4.718221 47 H 5.835738 9.765859 11.626202 3.488179 8.885234 48 H 4.848436 7.527413 9.715744 3.493030 7.128401 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863945 4.489798 17 C 3.555959 3.645978 1.394717 3.616388 4.904883 18 C 3.670941 4.385938 5.882258 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827833 20 C 4.733975 4.805458 2.437880 4.682200 6.159808 21 C 4.826382 2.529662 3.451428 6.031446 5.402814 22 C 3.915480 4.530431 6.172732 4.771729 2.436427 23 C 5.072798 5.079144 2.793636 5.204050 6.524030 24 C 4.935869 5.490854 7.009852 5.344600 3.583562 25 C 5.611927 3.472435 4.080327 6.529029 6.168006 26 C 6.158715 6.669433 8.315888 6.586318 4.723245 27 C 5.211500 5.672435 6.991377 5.420246 4.117482 28 C 7.349477 7.778490 9.410135 7.667377 5.971331 29 C 6.572352 6.939345 8.257689 6.687212 5.502447 30 C 7.529361 7.897849 9.386766 7.713461 6.299076 31 C 8.909714 9.219986 10.687364 9.026557 7.716496 32 H 1.094018 2.828865 2.627414 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742322 1.089220 2.867183 4.223691 3.050072 35 H 2.163913 4.176490 3.550955 1.090368 2.747184 36 H 2.171227 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726993 38 H 3.221839 2.417876 2.722721 3.769855 3.749320 39 H 3.734436 3.886457 2.127910 3.601464 4.925732 40 H 5.168283 5.065818 3.424042 5.673243 6.472390 41 H 5.612472 5.716068 3.422344 5.377190 7.015081 42 H 4.980529 2.865937 3.743286 6.268888 5.552626 43 H 4.951116 5.401039 7.171642 5.816145 3.496374 44 H 6.468723 4.455439 4.879420 7.253232 7.020774 45 H 6.341738 6.891261 8.599828 6.866349 4.849565 46 H 4.559778 5.025108 6.126378 4.693594 3.710014 47 H 8.288349 8.705798 10.403386 8.627831 6.867908 48 H 7.036811 7.339173 8.491984 7.036340 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789944 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487642 4.161114 6.813682 4.212246 4.793782 22 C 6.644311 7.271891 1.367388 7.998521 8.540140 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888419 7.760678 1.475648 9.242650 9.133604 25 C 4.662730 4.193656 7.295968 5.277355 4.855284 26 C 9.112950 9.125327 2.510953 10.478900 10.492746 27 C 8.055397 7.514501 2.481610 9.363027 8.893295 28 C 10.298851 10.110877 3.780989 11.657799 11.491548 29 C 9.372027 8.678045 3.761301 10.661653 10.045532 30 C 10.417459 9.913667 4.270407 11.743413 11.291775 31 C 11.764007 11.132003 5.706261 13.075034 12.499810 32 H 2.754740 3.832054 4.311445 3.978485 4.800760 33 H 4.136268 4.474363 3.591152 5.461129 5.727016 34 H 2.925696 4.169654 4.659772 4.208704 5.169073 35 H 4.587820 3.832101 4.098133 5.611677 4.994788 36 H 3.412837 2.987127 5.353034 4.197496 3.843644 37 H 4.583990 4.616383 4.323894 5.549643 5.573304 38 H 4.000692 2.892915 4.896594 5.052336 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383804 4.640787 7.060566 4.035263 5.154153 43 H 7.560147 8.308712 2.211072 8.903834 9.563801 44 H 5.548153 4.734374 8.026704 6.045164 5.287503 45 H 9.254172 9.528921 2.741253 10.620368 10.868866 46 H 7.274284 6.540499 2.666888 8.539894 7.911078 47 H 11.240563 11.147391 4.656993 12.607112 12.525798 48 H 9.695864 8.747327 4.628862 10.931722 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862501 0.000000 23 C 4.793710 8.833710 0.000000 24 C 7.811157 2.540008 9.774896 0.000000 25 C 2.087925 7.700477 5.339130 7.992452 0.000000 26 C 8.931679 3.037013 11.082744 1.399785 9.188719 27 C 7.878785 3.763276 9.707782 1.399728 7.698354 28 C 9.957204 4.417220 12.178446 2.421144 10.001343 29 C 9.021380 4.947068 10.936426 2.420534 8.646622 30 C 9.999445 5.212814 12.114627 2.794989 9.757118 31 C 11.228764 6.624936 13.385367 4.230869 10.833751 32 H 4.830909 4.224760 4.834280 5.692924 5.969448 33 H 3.244511 3.825848 6.113913 4.578357 3.881780 34 H 2.647959 4.482022 5.158035 5.913682 4.134851 35 H 6.334692 4.872575 5.753843 4.900592 6.506166 36 H 6.022777 5.793860 4.352260 6.403390 6.492632 37 H 6.910360 4.664214 5.962952 5.391206 7.550669 38 H 3.711067 5.643522 5.102302 5.563302 3.195960 39 H 4.619200 7.250472 3.371472 7.377848 4.220334 40 H 4.692909 8.503458 2.160548 9.962301 5.997874 41 H 5.606970 9.411280 2.142773 9.805368 5.342047 42 H 1.080417 6.904661 4.870587 8.178507 3.147411 43 H 7.598924 1.079762 9.802715 2.944435 8.502124 44 H 3.131663 8.541822 5.902461 8.587362 1.080221 45 H 9.148750 2.750424 11.338872 2.161119 9.630555 46 H 7.193394 4.020108 8.789907 2.144556 6.896574 47 H 10.856451 5.083090 13.175903 3.404637 10.961717 48 H 9.290656 5.885379 11.076350 3.404059 8.677682 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807957 6.138675 8.075136 7.516942 8.387214 33 H 5.718876 4.781654 6.787712 6.016388 6.916926 34 H 6.978585 6.316688 8.182718 7.624179 8.468791 35 H 6.199237 4.730687 7.145893 5.910410 7.024122 36 H 7.666252 6.397451 8.729709 7.633939 8.718051 37 H 6.498512 5.637254 7.608776 6.883675 7.779336 38 H 6.920271 5.145003 7.755573 6.216035 7.451778 39 H 8.770520 6.954156 9.648409 8.025149 9.319313 40 H 11.140756 10.190198 12.368404 11.516022 12.542549 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231421 8.412741 10.340140 9.613962 10.515528 43 H 2.935194 4.300476 4.264966 5.302319 5.289530 44 H 9.786362 8.143372 10.491172 8.971798 10.120295 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229732 3.324489 0.000000 34 H 9.832254 2.600317 1.779572 0.000000 35 H 8.272778 3.058828 4.255711 4.717503 0.000000 36 H 10.003940 2.497818 4.736510 4.539455 1.776682 37 H 9.097628 2.479705 4.891961 4.857302 1.774825 38 H 8.616281 4.034446 2.553444 3.474544 3.463089 39 H 10.468845 4.281072 4.507418 4.623639 3.497839 40 H 13.900818 4.514715 6.141010 4.682634 6.493137 41 H 12.953331 5.773581 6.576042 6.170922 5.545561 42 H 11.793720 4.750615 3.640971 2.545055 6.731803 43 H 6.630673 5.161703 4.657651 5.256102 5.930992 44 H 11.101002 6.907146 4.770757 5.186336 7.115282 45 H 4.585071 6.837366 5.980159 7.034229 6.637952 46 H 4.601957 5.569612 4.236514 5.782452 3.917421 47 H 2.672986 8.953388 7.704747 9.042228 8.149796 48 H 2.675109 8.045877 6.466985 8.128982 6.150934 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805639 0.000000 39 H 3.106217 4.656189 2.418279 0.000000 40 H 5.015888 6.213985 6.027254 4.947688 0.000000 41 H 4.496409 6.265192 4.757434 2.498574 4.295687 42 H 6.249197 7.040894 4.525799 5.268863 4.283318 43 H 6.834160 5.632779 6.630878 8.308569 9.340947 44 H 7.179361 8.307597 3.721485 4.599623 6.795814 45 H 7.954329 6.668974 7.476460 9.284420 11.194588 46 H 5.593576 5.068780 4.187092 5.924869 9.419194 47 H 9.702682 8.500466 8.802332 10.710312 13.280694 48 H 7.897299 7.324969 6.270155 7.989282 11.843316 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454125 7.573261 0.000000 44 H 5.576983 4.162660 9.346196 0.000000 45 H 11.632315 9.326099 2.300798 10.309577 0.000000 46 H 8.412645 7.795529 4.762602 7.312992 4.292191 47 H 13.167650 11.193219 4.724829 11.460969 2.458079 48 H 10.446751 9.977108 6.318505 8.879715 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782743299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360907844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000024 -0.000001380 -0.000000834 2 9 0.000000048 -0.000000983 -0.000000412 3 9 0.000000029 0.000000730 -0.000000368 4 8 -0.000000043 0.000000694 0.000000187 5 7 -0.000000004 -0.000000437 0.000001292 6 7 -0.000000013 -0.000000178 -0.000000647 7 7 0.000000032 0.000000126 0.000001445 8 7 -0.000000034 -0.000000456 0.000002095 9 7 -0.000000004 0.000000902 0.000000500 10 6 0.000000033 0.000000043 -0.000000098 11 6 -0.000000021 -0.000000200 -0.000000765 12 6 -0.000000020 -0.000000572 0.000000514 13 6 -0.000000002 0.000000242 -0.000000090 14 6 -0.000000001 0.000000470 -0.000001357 15 6 0.000000063 -0.000000519 -0.000000761 16 6 -0.000000028 -0.000000276 -0.000000360 17 6 -0.000000069 0.000000948 -0.000000086 18 6 -0.000000061 -0.000000498 -0.000000524 19 6 0.000000041 -0.000000155 -0.000000391 20 6 0.000000016 0.000001158 -0.000000116 21 6 -0.000000026 -0.000000638 0.000001439 22 6 0.000000042 -0.000001444 -0.000000624 23 6 -0.000000073 0.000000571 -0.000000298 24 6 0.000000016 -0.000000252 -0.000000265 25 6 -0.000000037 0.000000333 0.000002168 26 6 0.000000054 -0.000000704 -0.000000328 27 6 -0.000000014 0.000000437 -0.000000077 28 6 0.000000046 -0.000000358 -0.000000131 29 6 -0.000000030 0.000000719 0.000000149 30 6 -0.000000027 0.000000330 0.000000124 31 6 -0.000000012 0.000000657 0.000000326 32 1 0.000000006 -0.000000562 -0.000001042 33 1 0.000000028 -0.000000588 0.000000650 34 1 0.000000026 -0.000001104 0.000000335 35 1 -0.000000009 0.000000901 -0.000001125 36 1 -0.000000003 0.000000731 -0.000001393 37 1 -0.000000015 0.000000322 -0.000001862 38 1 0.000000008 0.000000744 0.000000717 39 1 -0.000000031 0.000001367 0.000000083 40 1 0.000000012 -0.000000575 -0.000000543 41 1 -0.000000039 0.000001684 -0.000000054 42 1 0.000000068 -0.000001210 0.000001192 43 1 0.000000052 -0.000001771 -0.000000706 44 1 -0.000000004 0.000000625 0.000002489 45 1 0.000000015 -0.000001184 -0.000000667 46 1 -0.000000025 0.000000700 0.000000051 47 1 0.000000016 -0.000000649 -0.000000255 48 1 -0.000000033 0.000001257 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002489 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000032 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 25 26 34 64 69 DE= -3.91D-11 DEPred=-4.82D-11 R= 8.12D-01 Trust test= 8.12D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00032 0.00170 0.00197 0.00312 0.00454 Eigenvalues --- 0.00505 0.00873 0.01014 0.01161 0.01514 Eigenvalues --- 0.01562 0.01744 0.01837 0.01977 0.02099 Eigenvalues --- 0.02111 0.02133 0.02151 0.02178 0.02203 Eigenvalues --- 0.02210 0.02213 0.02227 0.02248 0.02256 Eigenvalues --- 0.02270 0.02279 0.02287 0.02333 0.02447 Eigenvalues --- 0.02491 0.02514 0.02816 0.03880 0.04397 Eigenvalues --- 0.04775 0.04997 0.05113 0.05598 0.05634 Eigenvalues --- 0.05674 0.05785 0.06299 0.06511 0.06696 Eigenvalues --- 0.07909 0.08083 0.08119 0.09257 0.12031 Eigenvalues --- 0.13402 0.14464 0.15368 0.15717 0.15790 Eigenvalues --- 0.15932 0.15979 0.15998 0.16003 0.16006 Eigenvalues --- 0.16015 0.16029 0.16079 0.16195 0.16791 Eigenvalues --- 0.17482 0.18117 0.19803 0.20694 0.21985 Eigenvalues --- 0.22381 0.22690 0.23109 0.23348 0.23621 Eigenvalues --- 0.24101 0.24127 0.24635 0.24891 0.25013 Eigenvalues --- 0.25239 0.25825 0.25999 0.26362 0.26912 Eigenvalues --- 0.27815 0.28293 0.29434 0.30775 0.31112 Eigenvalues --- 0.32209 0.32410 0.32903 0.33627 0.34104 Eigenvalues --- 0.34498 0.34552 0.34688 0.34872 0.34965 Eigenvalues --- 0.35370 0.35429 0.35486 0.35507 0.35540 Eigenvalues --- 0.35648 0.35663 0.35796 0.36099 0.36235 Eigenvalues --- 0.36942 0.38725 0.40738 0.41152 0.41806 Eigenvalues --- 0.42363 0.43114 0.44488 0.45252 0.45858 Eigenvalues --- 0.46390 0.46668 0.47028 0.47220 0.47517 Eigenvalues --- 0.47892 0.48312 0.49581 0.49997 0.51308 Eigenvalues --- 0.52716 0.53474 0.54645 0.56171 0.61070 Eigenvalues --- 0.62190 0.64553 1.27336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.53656403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66376 0.33624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.134824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719724 2.594767 2 9 0 -3.548500 -0.954830 1.778534 3 9 0 -6.994542 -0.945034 -1.382975 4 8 0 -0.814689 0.222554 -1.278037 5 7 0 -2.097922 2.014379 0.698561 6 7 0 1.549806 -1.063117 0.252812 7 7 0 -1.832652 2.723051 -0.422941 8 7 0 -3.638087 3.568454 0.633366 9 7 0 8.612123 1.019777 -1.665152 10 6 0 -1.509659 -0.228807 -0.144031 11 6 0 -0.881551 -1.592074 0.276930 12 6 0 -1.347318 0.810969 0.992381 13 6 0 -2.997372 -0.431846 -0.467392 14 6 0 -0.813246 -2.562935 -0.906231 15 6 0 0.483068 -1.423763 0.893564 16 6 0 -3.942578 -0.781195 0.494765 17 6 0 -3.470308 -0.266429 -1.769008 18 6 0 2.649735 -0.992374 1.080790 19 6 0 -5.287168 -0.959069 0.221196 20 6 0 -4.810824 -0.435674 -2.096697 21 6 0 -3.181617 2.524973 1.303390 22 6 0 2.404303 -1.311101 2.387667 23 6 0 -5.698482 -0.778884 -1.090261 24 6 0 3.943148 -0.575765 0.505415 25 6 0 -2.782811 3.642496 -0.414611 26 6 0 5.141577 -0.714002 1.215384 27 6 0 3.975143 -0.026199 -0.781517 28 6 0 6.343812 -0.303497 0.662320 29 6 0 5.172776 0.385695 -1.344611 30 6 0 6.363267 0.250420 -0.622593 31 6 0 7.607131 0.675890 -1.200117 32 1 0 -1.539520 -2.010886 1.044098 33 1 0 -0.290305 1.069754 1.080923 34 1 0 -1.705004 0.422717 1.945126 35 1 0 -0.146070 -2.170535 -1.674217 36 1 0 -1.805665 -2.709219 -1.339307 37 1 0 -0.434509 -3.531980 -0.572728 38 1 0 -0.993010 1.173749 -1.371721 39 1 0 -2.753565 -0.004808 -2.537705 40 1 0 -5.985372 -1.226382 1.003876 41 1 0 -5.166842 -0.304931 -3.111202 42 1 0 -3.589752 2.111664 2.214380 43 1 0 3.087505 -1.316042 3.223787 44 1 0 -2.853432 4.391684 -1.189600 45 1 0 5.144377 -1.157973 2.204978 46 1 0 3.046675 0.073386 -1.331447 47 1 0 7.268792 -0.414921 1.216599 48 1 0 5.191278 0.813200 -2.340734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606257 4.266448 6.290060 0.000000 5 N 5.064255 3.476596 6.088333 2.960450 0.000000 6 N 2.560557 5.322807 8.700323 3.096334 4.793286 7 N 5.959202 4.617081 6.404812 2.831947 1.352905 8 N 7.145799 4.666855 5.975199 4.777037 2.188951 9 N 9.352718 12.792138 15.732390 9.468379 11.012785 10 C 3.850642 2.894863 5.668501 1.404521 2.467366 11 C 2.837048 3.126262 6.367307 2.390662 3.829338 12 C 3.656297 2.929383 6.373147 2.405145 1.448424 13 C 5.007411 2.370957 4.132677 2.418572 2.855254 14 C 3.925560 4.156390 6.407285 2.810194 5.017723 15 C 1.747182 4.154107 7.831121 3.018341 4.303528 16 C 5.225516 1.354071 3.587092 3.732831 3.355522 17 C 6.241875 3.614562 3.609674 2.744535 3.629659 18 C 2.536184 6.237497 9.954117 4.363754 5.632664 19 C 6.530945 2.334156 2.342795 4.862818 4.386406 20 C 7.387511 4.108576 2.353183 4.131896 4.601746 21 C 5.927768 3.531202 5.813424 4.191330 1.341984 22 C 1.717087 5.994483 10.133608 5.113843 5.846530 23 C 7.486020 3.589340 1.339051 4.988945 4.895533 24 C 3.984183 7.608502 11.105649 5.143445 6.575764 25 C 7.091309 5.150880 6.302526 4.039185 2.087819 26 C 4.712210 8.711634 12.413308 6.524676 7.753807 27 C 4.967131 8.001338 11.024517 4.821918 6.575462 28 C 6.085794 9.976372 13.509496 7.435446 8.754241 29 C 6.286276 9.360112 12.239932 5.990057 7.725944 30 C 6.763710 10.269428 13.432734 7.207873 8.743495 31 C 8.195599 11.661034 14.692504 8.434372 9.979207 32 H 2.780063 2.385509 6.064980 3.302415 4.078476 33 H 3.339763 3.898902 7.421385 2.560746 2.075089 34 H 3.322116 2.307350 6.397359 3.349851 2.059538 35 H 4.385136 4.997595 6.963349 2.516125 5.191657 36 H 4.794234 3.979483 5.480757 3.095332 5.152737 37 H 3.836543 4.676224 7.098085 3.839078 5.928340 38 H 5.209741 4.580991 6.364570 0.972290 2.492700 39 H 6.446267 4.490477 4.494809 2.323295 3.870453 40 H 6.937738 2.571417 2.606652 5.834596 5.070308 41 H 8.340401 5.191427 2.595571 4.751839 5.414034 42 H 5.801116 3.097587 5.820392 4.844243 2.129021 43 H 2.454609 6.801160 11.090877 6.153114 6.660114 44 H 8.040618 6.154523 6.757718 4.641761 3.128502 45 H 4.447791 8.705701 12.659861 7.039014 8.048851 46 H 4.889542 7.363799 10.092862 3.864613 5.861336 47 H 6.789965 10.845325 14.507980 8.483646 9.690469 48 H 7.106664 9.822322 12.349206 6.127791 7.988277 6 7 8 9 10 6 N 0.000000 7 N 5.121790 0.000000 8 N 6.964949 2.256122 0.000000 9 N 7.608768 10.655400 12.721894 0.000000 10 C 3.195917 2.982546 4.421961 10.311316 0.000000 11 C 2.488347 4.473781 5.861449 10.036099 1.558918 12 C 3.528809 2.427909 3.602809 10.310022 1.548845 13 C 4.646937 3.363320 4.198164 11.761046 1.535929 14 C 3.029331 5.405035 6.924162 10.111843 2.552272 15 C 1.295593 4.928672 6.478723 8.865634 2.544697 16 C 5.504935 4.192102 4.362496 12.865818 2.575323 17 C 5.470285 3.664806 4.528342 12.151142 2.546784 18 C 1.378549 6.013101 7.780619 6.865786 4.402701 19 C 6.837839 5.089853 4.836095 14.165607 3.864744 20 C 6.809662 4.652796 4.986141 13.508519 3.841014 21 C 6.030297 2.199810 1.321419 12.254394 3.531823 22 C 2.312848 6.490430 7.962292 7.771445 4.785389 23 C 7.377148 5.258661 5.110330 14.434649 4.329454 24 C 2.455485 6.715944 8.640952 5.390403 5.502297 25 C 6.431161 1.322215 1.354708 11.759551 4.084252 26 C 3.734869 7.945899 9.785738 4.831994 6.806054 27 C 2.833247 6.435637 8.537253 4.834921 5.525440 28 C 4.871059 8.785918 10.706594 3.509047 7.895112 29 C 4.216246 7.442360 9.574636 3.511967 6.817180 30 C 5.065680 8.563110 10.611967 2.595418 7.902003 31 C 6.467328 9.690427 11.755148 1.159536 9.222237 32 H 3.326911 4.964705 5.975092 10.935301 2.142043 33 H 2.936140 2.715480 4.201363 9.316472 2.161850 34 H 3.957956 3.303873 3.918314 10.946858 2.197093 35 H 2.795677 5.325170 7.103177 9.321165 2.823323 36 H 4.062472 5.509085 6.830695 11.069864 2.769251 37 H 3.273271 6.411135 7.882495 10.185943 3.500097 38 H 3.756141 2.001379 4.092849 9.610848 1.934247 39 H 5.236985 3.572328 4.858629 11.445086 2.706872 40 H 7.574277 5.905838 5.351400 15.008524 4.727034 41 H 7.550152 5.245212 5.600178 13.917822 4.710083 42 H 6.351539 3.227485 2.150390 12.850242 3.920037 43 H 3.354874 7.336269 8.706444 7.738164 5.801568 44 H 7.157089 2.100974 2.148626 11.960554 4.924213 45 H 4.091563 8.405191 10.096571 5.634338 7.117401 46 H 2.458075 5.626183 7.795000 5.655194 4.718205 47 H 5.835738 9.765820 11.626153 3.488178 8.885221 48 H 4.848439 7.527353 9.715677 3.493031 7.128383 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082941 0.000000 15 C 1.506901 2.890347 3.866466 2.493472 0.000000 16 C 3.174093 3.085123 1.393272 3.863950 4.489797 17 C 3.555961 3.645976 1.394717 3.616394 4.904885 18 C 3.670941 4.385920 5.882251 4.290355 2.217115 19 C 4.451209 4.387502 2.448527 4.884614 5.827833 20 C 4.733979 4.805455 2.437880 4.682209 6.159811 21 C 4.826386 2.529662 3.451433 6.031452 5.402813 22 C 3.915481 4.530415 6.172726 4.771736 2.436428 23 C 5.072802 5.079140 2.793635 5.204060 6.524032 24 C 4.935869 5.490829 7.009842 5.344611 3.583562 25 C 5.611929 3.472436 4.080329 6.529031 6.168004 26 C 6.158715 6.669410 8.315879 6.586328 4.723245 27 C 5.211501 5.672403 6.991365 5.420262 4.117483 28 C 7.349478 7.778461 9.410125 7.667391 5.971331 29 C 6.572354 6.939310 8.257676 6.687231 5.502448 30 C 7.529363 7.897815 9.386753 7.713479 6.299077 31 C 8.909716 9.219949 10.687350 9.026578 7.716497 32 H 1.094018 2.828866 2.627414 2.153140 2.111453 33 H 2.842764 1.091827 3.461256 4.173569 2.617410 34 H 2.742323 1.089221 2.867183 4.223693 3.050070 35 H 2.163913 4.176495 3.550970 1.090368 2.747177 36 H 2.171226 4.247185 2.714190 1.092635 3.446217 37 H 2.164486 4.705740 4.023704 1.092572 2.727002 38 H 3.221840 2.417875 2.722722 3.769855 3.749319 39 H 3.734437 3.886455 2.127910 3.601467 4.925732 40 H 5.168286 5.065815 3.424042 5.673251 6.472391 41 H 5.612476 5.716064 3.422344 5.377200 7.015085 42 H 4.980536 2.865937 3.743295 6.268897 5.552626 43 H 4.951117 5.401019 7.171634 5.816153 3.496374 44 H 6.468724 4.455439 4.879421 7.253233 7.020771 45 H 6.341736 6.891243 8.599820 6.866353 4.849562 46 H 4.559779 5.025075 6.126366 4.693611 3.710015 47 H 8.288350 8.705770 10.403376 8.627845 6.867909 48 H 7.036814 7.339135 8.491969 7.036362 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621678 6.789939 0.000000 19 C 1.383618 2.782381 7.983385 0.000000 20 C 2.754798 1.390326 8.128117 2.423525 0.000000 21 C 3.487647 4.161117 6.813659 4.212248 4.793781 22 C 6.644304 7.271887 1.367388 7.998515 8.540137 23 C 2.365483 2.384967 8.628544 1.386206 1.385151 24 C 7.888409 7.760671 1.475648 9.242642 9.133600 25 C 4.662732 4.193654 7.295944 5.277353 4.855278 26 C 9.112941 9.125321 2.510953 10.478893 10.492742 27 C 8.055384 7.514492 2.481610 9.363016 8.893288 28 C 10.298840 10.110870 3.780989 11.657790 11.491543 29 C 9.372013 8.678035 3.761300 10.661640 10.045524 30 C 10.417445 9.913657 4.270407 11.743401 11.291768 31 C 11.763992 11.131993 5.706261 13.075021 12.499802 32 H 2.754741 3.832054 4.311446 3.978486 4.800762 33 H 4.136266 4.474361 3.591129 5.461125 5.727013 34 H 2.925695 4.169653 4.659754 4.208701 5.169070 35 H 4.587834 3.832123 4.098128 5.611695 4.994813 36 H 3.412843 2.987123 5.353038 4.197506 3.843647 37 H 4.583984 4.616382 4.323920 5.549638 5.573305 38 H 4.000691 2.892915 4.896580 5.052335 4.206131 39 H 3.348493 1.083080 6.577572 3.865397 2.147661 40 H 2.151835 3.864705 8.638620 1.082374 3.408568 41 H 3.837792 2.163607 8.896305 3.398125 1.083080 42 H 3.383814 4.640794 7.060543 4.035270 5.154157 43 H 7.560138 8.308706 2.211072 8.903826 9.563796 44 H 5.548153 4.734371 8.026680 6.045161 5.287495 45 H 9.254164 9.528915 2.741252 10.620361 10.868862 46 H 7.274271 6.540490 2.666888 8.539883 7.911071 47 H 11.240553 11.147384 4.656993 12.607103 12.525793 48 H 9.695849 8.747316 4.628862 10.931708 10.082722 21 22 23 24 25 21 C 0.000000 22 C 6.862479 0.000000 23 C 4.793709 8.833706 0.000000 24 C 7.811122 2.540007 9.774890 0.000000 25 C 2.087925 7.700457 5.339124 7.992416 0.000000 26 C 8.931645 3.037012 11.082739 1.399785 9.188683 27 C 7.878739 3.763274 9.707774 1.399728 7.698304 28 C 9.957159 4.417219 12.178439 2.421144 10.001295 29 C 9.021325 4.947065 10.936416 2.420534 8.646562 30 C 9.999391 5.212812 12.114618 2.794988 9.757058 31 C 11.228702 6.624933 13.385357 4.230869 10.833683 32 H 4.830914 4.224762 4.834282 5.692925 5.969450 33 H 3.244509 3.825828 6.113909 4.578326 3.881779 34 H 2.647960 4.482005 5.158031 5.913658 4.134852 35 H 6.334705 4.872569 5.753866 4.900591 6.506178 36 H 6.022778 5.793867 4.352268 6.403396 6.492624 37 H 6.910362 4.664235 5.962951 5.391241 7.550671 38 H 3.711068 5.643511 5.102300 5.563281 3.195960 39 H 4.619203 7.250469 3.371472 7.377842 4.220333 40 H 4.692911 8.503452 2.160548 9.962293 5.997872 41 H 5.606968 9.411279 2.142773 9.805365 5.342040 42 H 1.080417 6.904639 4.870592 8.178473 3.147410 43 H 7.598895 1.079762 9.802709 2.944432 8.502097 44 H 3.131663 8.541801 5.902454 8.587324 1.080221 45 H 9.148723 2.750423 11.338867 2.161118 9.630528 46 H 7.193349 4.020106 8.789898 2.144556 6.896524 47 H 10.856407 5.083089 13.175897 3.404638 10.961670 48 H 9.290597 5.885377 11.076339 3.404059 8.677613 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385555 2.787859 0.000000 29 C 2.786374 1.386022 2.423651 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807959 6.138677 8.075138 7.516944 8.387217 33 H 5.718847 4.781615 6.787677 6.016345 6.916885 34 H 6.978562 6.316658 8.182690 7.624145 8.468758 35 H 6.199234 4.730696 7.145895 5.910422 7.024131 36 H 7.666258 6.397457 8.729719 7.633948 8.718061 37 H 6.498544 5.637297 7.608816 6.883722 7.779383 38 H 6.920252 5.144974 7.755549 6.216003 7.451748 39 H 8.770514 6.954147 9.648402 8.025139 9.319304 40 H 11.140748 10.190187 12.368394 11.516009 12.542537 41 H 11.187054 9.438273 12.113407 10.512160 11.808683 42 H 9.231386 8.412698 10.340096 9.613911 10.515475 43 H 2.935192 4.300471 4.264962 5.302313 5.289524 44 H 9.786325 8.143320 10.491122 8.971733 10.120232 45 H 1.084627 3.401055 2.132737 3.870827 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871912 1.084079 3.405006 2.155292 48 H 3.870503 2.148193 3.404950 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793696 0.000000 33 H 8.229688 3.324491 0.000000 34 H 9.832218 2.600319 1.779572 0.000000 35 H 8.272789 3.058827 4.255711 4.717507 0.000000 36 H 10.003953 2.497824 4.736504 4.539455 1.776682 37 H 9.097679 2.479698 4.891964 4.857300 1.774826 38 H 8.616249 4.034446 2.553443 3.474544 3.463099 39 H 10.468836 4.281071 4.507417 4.623639 3.497859 40 H 13.900805 4.514717 6.141007 4.682631 6.493154 41 H 12.953326 5.773583 6.576038 6.170919 5.545588 42 H 11.793660 4.750624 3.640968 2.545057 6.731817 43 H 6.630667 5.161706 4.657627 5.256082 5.930987 44 H 11.100929 6.907147 4.770755 5.186337 7.115293 45 H 4.585072 6.837366 5.980137 7.034211 6.637942 46 H 4.601958 5.569613 4.236474 5.782423 3.917435 47 H 2.672987 8.953391 7.704714 9.042201 8.149797 48 H 2.675109 8.045880 6.466940 8.128947 6.150952 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967229 4.805643 0.000000 39 H 3.106205 4.656190 2.418279 0.000000 40 H 5.015901 6.213979 6.027252 4.947688 0.000000 41 H 4.496412 6.265195 4.757432 2.498575 4.295687 42 H 6.249206 7.040898 4.525800 5.268869 4.283325 43 H 6.834170 5.632804 6.630864 8.308563 9.340939 44 H 7.179349 8.307597 3.721484 4.599620 6.795812 45 H 7.954332 6.668997 7.476445 9.284413 11.194581 46 H 5.593582 5.068823 4.187061 5.924860 9.419183 47 H 9.702692 8.500505 8.802310 10.710306 13.280685 48 H 7.897310 7.325020 6.270120 7.989272 11.843303 41 42 43 44 45 41 H 0.000000 42 H 6.057142 0.000000 43 H 10.454122 7.573231 0.000000 44 H 5.576972 4.162660 9.346168 0.000000 45 H 11.632312 9.326072 2.300800 10.309549 0.000000 46 H 8.412640 7.795487 4.762597 7.312939 4.292191 47 H 13.167648 11.193175 4.724827 11.460919 2.458080 48 H 10.446745 9.977051 6.318499 8.879641 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832798 0.0629483 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0796812991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0374977350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. 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 3181 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000180 -0.000001922 -0.000000958 2 9 0.000000025 -0.000001053 -0.000000193 3 9 -0.000000012 0.000000688 -0.000000421 4 8 0.000000095 0.000000510 0.000000417 5 7 -0.000000383 -0.000000348 0.000000712 6 7 -0.000000328 0.000000167 -0.000000153 7 7 0.000000221 0.000000785 0.000002177 8 7 0.000000218 -0.000000184 0.000002377 9 7 -0.000000090 0.000000735 0.000000448 10 6 -0.000000008 0.000000350 -0.000000301 11 6 0.000000198 -0.000000052 -0.000000974 12 6 0.000000331 -0.000000655 0.000000546 13 6 -0.000000030 0.000000257 0.000000070 14 6 -0.000000026 0.000000639 -0.000001217 15 6 -0.000000061 -0.000000022 -0.000000815 16 6 0.000000162 -0.000000191 -0.000000631 17 6 -0.000000017 0.000001055 -0.000000040 18 6 0.000000372 -0.000001178 -0.000000542 19 6 -0.000000275 -0.000000158 -0.000000579 20 6 -0.000000020 0.000001019 -0.000000122 21 6 -0.000000076 -0.000000772 0.000001401 22 6 -0.000000250 -0.000000785 -0.000000866 23 6 0.000000052 0.000000525 -0.000000146 24 6 0.000000066 -0.000000409 -0.000000337 25 6 -0.000000003 -0.000000535 0.000001561 26 6 -0.000000048 -0.000000331 -0.000000621 27 6 0.000000146 0.000000355 0.000000053 28 6 -0.000000102 -0.000000168 -0.000000928 29 6 0.000000507 0.000000659 0.000000537 30 6 0.000000035 0.000000262 0.000000066 31 6 -0.000000438 0.000000631 0.000000688 32 1 -0.000000039 -0.000000674 -0.000000899 33 1 0.000000062 -0.000000674 0.000000676 34 1 -0.000000030 -0.000000999 0.000000210 35 1 -0.000000072 0.000000919 -0.000001172 36 1 -0.000000003 0.000000628 -0.000001424 37 1 0.000000094 0.000000213 -0.000001947 38 1 -0.000000062 0.000000710 0.000000721 39 1 -0.000000152 0.000001407 0.000000103 40 1 0.000000051 -0.000000586 -0.000000556 41 1 -0.000000026 0.000001668 -0.000000012 42 1 -0.000000068 -0.000001348 0.000001302 43 1 0.000000038 -0.000001849 -0.000000609 44 1 -0.000000092 0.000000696 0.000002518 45 1 0.000000077 -0.000001228 -0.000000454 46 1 -0.000000100 0.000000762 0.000000048 47 1 -0.000000070 -0.000000725 -0.000000260 48 1 -0.000000051 0.000001205 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002518 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000699 RMS 0.000000175 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 25 26 28 34 64 70 DE= 3.96D-11 DEPred=-8.13D-12 R=-4.86D+00 Trust test=-4.86D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00039 0.00082 0.00250 0.00380 0.00453 Eigenvalues --- 0.00539 0.01001 0.01169 0.01487 0.01509 Eigenvalues --- 0.01694 0.01836 0.01946 0.01997 0.02103 Eigenvalues --- 0.02122 0.02150 0.02174 0.02201 0.02204 Eigenvalues --- 0.02209 0.02217 0.02231 0.02249 0.02265 Eigenvalues --- 0.02279 0.02283 0.02300 0.02362 0.02479 Eigenvalues --- 0.02512 0.02793 0.03308 0.03876 0.04413 Eigenvalues --- 0.04801 0.05076 0.05147 0.05602 0.05631 Eigenvalues --- 0.05680 0.05842 0.06343 0.06688 0.07209 Eigenvalues --- 0.07875 0.08069 0.08416 0.09257 0.12039 Eigenvalues --- 0.13557 0.14518 0.15355 0.15772 0.15872 Eigenvalues --- 0.15950 0.15985 0.15998 0.16003 0.16006 Eigenvalues --- 0.16023 0.16032 0.16067 0.16196 0.16985 Eigenvalues --- 0.17807 0.18482 0.19784 0.21354 0.21982 Eigenvalues --- 0.22369 0.22696 0.23081 0.23344 0.23774 Eigenvalues --- 0.24107 0.24136 0.24640 0.24932 0.25027 Eigenvalues --- 0.25244 0.25830 0.26107 0.26325 0.27009 Eigenvalues --- 0.27888 0.28170 0.29491 0.30792 0.31136 Eigenvalues --- 0.32263 0.32386 0.32947 0.33779 0.34098 Eigenvalues --- 0.34512 0.34556 0.34682 0.34865 0.34979 Eigenvalues --- 0.35380 0.35419 0.35486 0.35508 0.35522 Eigenvalues --- 0.35635 0.35664 0.35802 0.36086 0.36229 Eigenvalues --- 0.36803 0.38930 0.40621 0.41212 0.42161 Eigenvalues --- 0.42579 0.43076 0.44470 0.45154 0.45883 Eigenvalues --- 0.46412 0.46635 0.47054 0.47318 0.47527 Eigenvalues --- 0.47892 0.48312 0.49228 0.49785 0.51304 Eigenvalues --- 0.52681 0.53464 0.54617 0.56195 0.60937 Eigenvalues --- 0.62607 0.64232 1.27428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.33683280D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98103 0.01897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 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0.00000 0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 -0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10112 -0.00000 -0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10043 -0.00000 -0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09482 A82 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D2 -3.13830 -0.00000 -0.00000 -0.00001 -0.00001 -3.13831 D3 -0.00598 -0.00000 -0.00000 -0.00001 -0.00001 -0.00598 D4 3.12240 0.00000 0.00000 0.00001 0.00001 3.12241 D5 -2.82729 -0.00000 -0.00000 -0.00001 -0.00001 -2.82730 D6 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-3.12307 -0.00000 -0.00000 -0.00002 -0.00002 -3.12309 D61 1.05890 -0.00000 -0.00000 -0.00002 -0.00002 1.05888 D62 -1.03128 -0.00000 -0.00000 -0.00002 -0.00002 -1.03130 D63 1.92798 0.00000 0.00000 -0.00003 -0.00003 1.92795 D64 -1.21765 -0.00000 -0.00000 -0.00005 -0.00005 -1.21769 D65 -2.17882 0.00000 0.00000 -0.00003 -0.00003 -2.17885 D66 0.95874 -0.00000 -0.00000 -0.00005 -0.00005 0.95869 D67 -0.10688 0.00000 0.00000 -0.00003 -0.00003 -0.10691 D68 3.03068 -0.00000 -0.00000 -0.00005 -0.00005 3.03063 D69 -0.00107 0.00000 0.00000 0.00001 0.00001 -0.00107 D70 3.13389 0.00000 0.00000 0.00001 0.00001 3.13390 D71 -3.13978 -0.00000 -0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13605 -0.00000 -0.00000 -0.00001 -0.00001 -3.13606 D74 0.01367 -0.00000 -0.00000 -0.00000 -0.00000 0.01367 D75 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 -0.00000 -0.00000 -0.00000 -0.00000 -3.13073 D77 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D78 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00424 0.00000 0.00000 0.00001 0.00001 0.00425 D86 -3.12280 -0.00000 -0.00000 -0.00001 -0.00001 -3.12281 D87 3.13061 0.00000 0.00000 0.00002 0.00002 3.13063 D88 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93450 0.00000 -0.00000 -0.00008 -0.00008 -2.93458 D90 0.20898 -0.00000 -0.00000 -0.00008 -0.00008 0.20890 D91 0.22285 -0.00000 -0.00000 -0.00009 -0.00009 0.22276 D92 -2.91685 -0.00000 -0.00000 -0.00010 -0.00010 -2.91695 D93 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 0.00000 -0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 0.00000 -0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 -0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 -0.00001 -0.00001 -3.12965 D102 0.02639 -0.00000 -0.00000 -0.00001 -0.00001 0.02637 D103 0.01007 -0.00000 -0.00000 -0.00001 -0.00001 0.01006 D104 -3.11709 0.00000 -0.00000 -0.00001 -0.00001 -3.11710 D105 3.13141 0.00000 0.00000 0.00001 0.00001 3.13142 D106 -0.00903 0.00000 0.00000 0.00001 0.00001 -0.00902 D107 -0.00835 0.00000 0.00000 0.00001 0.00001 -0.00834 D108 3.13440 0.00000 0.00000 0.00001 0.00001 3.13441 D109 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01229 -0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00001 -0.00001 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000515 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-1.006332D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719645 2.594774 2 9 0 -3.548516 -0.954880 1.778510 3 9 0 -6.994514 -0.945110 -1.383046 4 8 0 -0.814692 0.222640 -1.277999 5 7 0 -2.097993 2.014390 0.698622 6 7 0 1.549823 -1.063071 0.252814 7 7 0 -1.832726 2.723097 -0.422858 8 7 0 -3.638204 3.568421 0.633440 9 7 0 8.612189 1.019567 -1.665227 10 6 0 -1.509668 -0.228761 -0.144013 11 6 0 -0.881534 -1.592023 0.276925 12 6 0 -1.347363 0.810993 0.992424 13 6 0 -2.997372 -0.431827 -0.467397 14 6 0 -0.813207 -2.562861 -0.906253 15 6 0 0.483079 -1.423700 0.893567 16 6 0 -3.942581 -0.781225 0.494740 17 6 0 -3.470296 -0.266392 -1.769014 18 6 0 2.649750 -0.992328 1.080795 19 6 0 -5.287162 -0.959131 0.221148 20 6 0 -4.810802 -0.435669 -2.096726 21 6 0 -3.181714 2.524937 1.303447 22 6 0 2.404309 -1.311032 2.387675 23 6 0 -5.698464 -0.778928 -1.090310 24 6 0 3.943173 -0.575758 0.505411 25 6 0 -2.782915 3.642511 -0.414523 26 6 0 5.141588 -0.713915 1.215419 27 6 0 3.975193 -0.026318 -0.781574 28 6 0 6.343833 -0.303463 0.662338 29 6 0 5.172837 0.385523 -1.344685 30 6 0 6.363313 0.250323 -0.622630 31 6 0 7.607188 0.675732 -1.200174 32 1 0 -1.539497 -2.010862 1.044084 33 1 0 -0.290357 1.069801 1.080983 34 1 0 -1.705050 0.422712 1.945156 35 1 0 -0.146053 -2.170426 -1.674239 36 1 0 -1.805626 -2.709172 -1.339323 37 1 0 -0.434434 -3.531900 -0.572772 38 1 0 -0.993038 1.173833 -1.371667 39 1 0 -2.753552 -0.004733 -2.537698 40 1 0 -5.985370 -1.226483 1.003812 41 1 0 -5.166810 -0.304912 -3.111233 42 1 0 -3.589850 2.111594 2.214420 43 1 0 3.087507 -1.315979 3.223798 44 1 0 -2.853547 4.391716 -1.189495 45 1 0 5.144371 -1.157781 2.205061 46 1 0 3.046736 0.073210 -1.331533 47 1 0 7.268801 -0.414828 1.216648 48 1 0 5.191357 0.812927 -2.340851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606235 4.266449 6.290062 0.000000 5 N 5.064226 3.476599 6.088342 2.960450 0.000000 6 N 2.560556 5.322829 8.700325 3.096348 4.793337 7 N 5.959172 4.617085 6.404824 2.831951 1.352905 8 N 7.145771 4.666849 5.975199 4.777035 2.188951 9 N 9.352723 12.792205 15.732412 9.468428 11.012968 10 C 3.850627 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367301 2.390661 3.829337 12 C 3.656270 2.929388 6.373153 2.405144 1.448424 13 C 5.007404 2.370958 4.132677 2.418573 2.855252 14 C 3.925573 4.156377 6.407262 2.810198 5.017722 15 C 1.747182 4.154115 7.831118 3.018334 4.303534 16 C 5.225515 1.354072 3.587092 3.732833 3.355524 17 C 6.241868 3.614563 3.609674 2.744536 3.629657 18 C 2.536185 6.237524 9.954124 4.363762 5.632715 19 C 6.530946 2.334156 2.342795 4.862820 4.386412 20 C 7.387507 4.108576 2.353183 4.131898 4.601749 21 C 5.927741 3.531198 5.813426 4.191328 1.341984 22 C 1.717087 5.994501 10.133613 5.113832 5.846542 23 C 7.486020 3.589341 1.339051 4.988947 4.895539 24 C 3.984185 7.608542 11.105661 5.143469 6.575857 25 C 7.091279 5.150878 6.302529 4.039185 2.087819 26 C 4.712209 8.711661 12.413318 6.524687 7.753855 27 C 4.967136 8.001403 11.024537 4.821972 6.575642 28 C 6.085796 9.976409 13.509508 7.435467 8.754324 29 C 6.286282 9.360182 12.239955 5.990115 7.726143 30 C 6.763714 10.269485 13.432753 7.207914 8.743646 31 C 8.195603 11.661097 14.692525 8.434418 9.979378 32 H 2.780065 2.385505 6.064981 3.302415 4.078470 33 H 3.339728 3.898907 7.421390 2.560743 2.075090 34 H 3.322093 2.307357 6.397367 3.349850 2.059537 35 H 4.385158 4.997577 6.963305 2.516118 5.191650 36 H 4.794240 3.979458 5.480729 3.095357 5.152742 37 H 3.836562 4.676223 7.098076 3.839077 5.928339 38 H 5.209717 4.580993 6.364571 0.972290 2.492702 39 H 6.446259 4.490478 4.494807 2.323298 3.870450 40 H 6.937743 2.571417 2.606652 5.834597 5.070315 41 H 8.340395 5.191427 2.595571 4.751840 5.414037 42 H 5.801091 3.097578 5.820390 4.844238 2.129021 43 H 2.454606 6.801180 11.090884 6.153103 6.660127 44 H 8.040588 6.154520 6.757720 4.641762 3.128502 45 H 4.447789 8.705710 12.659869 7.039013 8.048843 46 H 4.889550 7.363877 10.092886 3.864689 5.861566 47 H 6.789964 10.845353 14.507990 8.483660 9.690525 48 H 7.106671 9.822405 12.349233 6.127864 7.988526 6 7 8 9 10 6 N 0.000000 7 N 5.121839 0.000000 8 N 6.964999 2.256122 0.000000 9 N 7.608763 10.655597 12.722132 0.000000 10 C 3.195939 2.982547 4.421955 10.311372 0.000000 11 C 2.488347 4.473782 5.861443 10.036092 1.558918 12 C 3.528856 2.427909 3.602808 10.310155 1.548845 13 C 4.646951 3.363321 4.198153 11.761090 1.535929 14 C 3.029310 5.405039 6.924152 10.111772 2.552272 15 C 1.295592 4.928677 6.478727 8.865631 2.544698 16 C 5.504950 4.192106 4.362488 12.865869 2.575323 17 C 5.470291 3.664808 4.528330 12.151169 2.546784 18 C 1.378549 6.013148 7.780676 6.865787 4.402720 19 C 6.837848 5.089860 4.836091 14.165650 3.864744 20 C 6.809664 4.652803 4.986133 13.508538 3.841014 21 C 6.030346 2.199810 1.321419 12.254604 3.531817 22 C 2.312847 6.490436 7.962308 7.771453 4.785390 23 C 7.377153 5.258670 5.110326 14.434678 4.329455 24 C 2.455484 6.716036 8.641058 5.390403 5.502329 25 C 6.431210 1.322215 1.354708 11.759784 4.084248 26 C 3.734875 7.945946 9.785798 4.831993 6.806073 27 C 2.833237 6.435828 8.537460 4.834920 5.525501 28 C 4.871062 8.786002 10.706697 3.509047 7.895141 29 C 4.216237 7.442575 9.574876 3.511966 6.817245 30 C 5.065678 8.563269 10.612155 2.595417 7.902052 31 C 6.467324 9.690609 11.755366 1.159536 9.222290 32 H 3.326908 4.964703 5.975081 10.935292 2.142043 33 H 2.936199 2.715480 4.201366 9.316626 2.161850 34 H 3.958000 3.303872 3.918312 10.946987 2.197093 35 H 2.795669 5.325166 7.103158 9.321102 2.823313 36 H 4.062461 5.509101 6.830689 11.069805 2.769260 37 H 3.273222 6.411137 7.882489 10.185808 3.500098 38 H 3.756171 2.001383 4.092848 9.610950 1.934247 39 H 5.236990 3.572327 4.858616 11.445106 2.706874 40 H 7.574287 5.905846 5.351398 15.008572 4.727035 41 H 7.550150 5.245218 5.600171 13.917830 4.710083 42 H 6.351585 3.227485 2.150391 12.850446 3.920029 43 H 3.354874 7.336275 8.706463 7.738181 5.801569 44 H 7.157137 2.100975 2.148626 11.960803 4.924211 45 H 4.091578 8.405180 10.096563 5.634335 7.117405 46 H 2.458056 5.626433 7.795257 5.655193 4.718284 47 H 5.835743 9.765876 11.626227 3.488178 8.885242 48 H 4.848426 7.527628 9.715981 3.493030 7.128460 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908093 3.082933 0.000000 15 C 1.506900 2.890354 3.866468 2.493471 0.000000 16 C 3.174090 3.085127 1.393272 3.863934 4.489800 17 C 3.555960 3.645977 1.394716 3.616386 4.904883 18 C 3.670942 4.385965 5.882265 4.290339 2.217116 19 C 4.451205 4.387508 2.448527 4.884594 5.827834 20 C 4.733975 4.805458 2.437880 4.682194 6.159808 21 C 4.826380 2.529661 3.451424 6.031442 5.402819 22 C 3.915480 4.530425 6.172729 4.771734 2.436427 23 C 5.072797 5.079145 2.793636 5.204040 6.524031 24 C 4.935869 5.490904 7.009867 5.344579 3.583563 25 C 5.611925 3.472435 4.080321 6.529027 6.168007 26 C 6.158721 6.669449 8.315895 6.586325 4.723250 27 C 5.211492 5.672544 6.991409 5.420182 4.117479 28 C 7.349480 7.778525 9.410147 7.667371 5.971334 29 C 6.572345 6.939460 8.257724 6.687146 5.502444 30 C 7.529359 7.897928 9.386791 7.713423 6.299076 31 C 8.909710 9.220074 10.687391 9.026513 7.716495 32 H 1.094018 2.828861 2.627418 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173573 2.617418 34 H 2.742323 1.089220 2.867184 4.223691 3.050080 35 H 2.163913 4.176493 3.550945 1.090368 2.747186 36 H 2.171226 4.247189 2.714188 1.092635 3.446216 37 H 2.164487 4.705741 4.023705 1.092572 2.726992 38 H 3.221839 2.417876 2.722719 3.769858 3.749318 39 H 3.734440 3.886455 2.127910 3.601468 4.925731 40 H 5.168281 5.065821 3.424042 5.673228 6.472394 41 H 5.612473 5.716067 3.422344 5.377185 7.015080 42 H 4.980527 2.865936 3.743283 6.268882 5.552631 43 H 4.951116 5.401028 7.171638 5.816151 3.496373 44 H 6.468721 4.455439 4.879414 7.253231 7.020775 45 H 6.341751 6.891238 8.599826 6.866387 4.849575 46 H 4.559764 5.025257 6.126421 4.693496 3.710006 47 H 8.288355 8.705813 10.403393 8.627839 6.867913 48 H 7.036799 7.339318 8.492027 7.036250 6.134480 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621696 6.789945 0.000000 19 C 1.383618 2.782380 7.983400 0.000000 20 C 2.754798 1.390326 8.128121 2.423525 0.000000 21 C 3.487641 4.161108 6.813715 4.212246 4.793776 22 C 6.644314 7.271885 1.367388 7.998525 8.540137 23 C 2.365484 2.384967 8.628553 1.386206 1.385151 24 C 7.888438 7.760685 1.475649 9.242666 9.133610 25 C 4.662728 4.193646 7.295997 5.277352 4.855274 26 C 9.112960 9.125331 2.510954 10.478909 10.492750 27 C 8.055434 7.514518 2.481610 9.363056 8.893307 28 C 10.298867 10.110883 3.780990 11.657812 11.491553 29 C 9.372067 8.678064 3.761301 10.661684 10.045545 30 C 10.417488 9.913680 4.270408 11.743437 11.291784 31 C 11.764040 11.132018 5.706262 13.075060 12.499820 32 H 2.754741 3.832060 4.311445 3.978486 4.800766 33 H 4.136269 4.474361 3.591185 5.461130 5.727015 34 H 2.925700 4.169655 4.659801 4.208708 5.169074 35 H 4.587807 3.832090 4.098126 5.611660 4.994774 36 H 3.412821 2.987129 5.353027 4.197477 3.843639 37 H 4.583982 4.616383 4.323875 5.549633 5.573301 38 H 4.000691 2.892912 4.896604 5.052336 4.206130 39 H 3.348493 1.083079 6.577576 3.865396 2.147659 40 H 2.151835 3.864704 8.638637 1.082374 3.408567 41 H 3.837791 2.163606 8.896305 3.398124 1.083080 42 H 3.383803 4.640783 7.060599 4.035264 5.154149 43 H 7.560150 8.308705 2.211073 8.903838 9.563797 44 H 5.548149 4.734363 8.026732 6.045160 5.287491 45 H 9.254172 9.528921 2.741255 10.620370 10.868868 46 H 7.274331 6.540522 2.666888 8.539930 7.911093 47 H 11.240573 11.147395 4.656993 12.607121 12.525801 48 H 9.695913 8.747351 4.628862 10.931761 10.082747 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793707 8.833711 0.000000 24 C 7.811222 2.540009 9.774905 0.000000 25 C 2.087925 7.700467 5.339124 7.992518 0.000000 26 C 8.931700 3.037010 11.082750 1.399785 9.188738 27 C 7.878930 3.763283 9.707800 1.399728 7.698511 28 C 9.957254 4.417220 12.178454 2.421144 10.001393 29 C 9.021542 4.947075 10.936445 2.420535 8.646801 30 C 9.999559 5.212819 12.114642 2.794989 9.757241 31 C 11.228895 6.624940 13.385383 4.230869 10.833895 32 H 4.830903 4.224761 4.834284 5.692923 5.969443 33 H 3.244512 3.825837 6.113914 4.578419 3.881781 34 H 2.647958 4.482022 5.158038 5.913732 4.134850 35 H 6.334689 4.872581 5.753826 4.900572 6.506164 36 H 6.022770 5.793864 4.352246 6.403373 6.492629 37 H 6.910356 4.664221 5.962945 5.391168 7.550668 38 H 3.711067 5.643507 5.102301 5.563333 3.195960 39 H 4.619193 7.250464 3.371471 7.377852 4.220323 40 H 4.692911 8.503466 2.160548 9.962319 5.997874 41 H 5.606964 9.411275 2.142773 9.805369 5.342036 42 H 1.080417 6.904660 4.870587 8.178570 3.147410 43 H 7.598916 1.079762 9.802716 2.944439 8.502109 44 H 3.131663 8.541810 5.902453 8.587427 1.080221 45 H 9.148717 2.750413 11.338875 2.161119 9.630519 46 H 7.193586 4.020117 8.789930 2.144556 6.896786 47 H 10.856473 5.083086 13.175909 3.404637 10.961739 48 H 9.290867 5.885388 11.076374 3.404059 8.677921 26 27 28 29 30 26 C 0.000000 27 C 2.412726 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423648 0.000000 30 C 2.408484 2.409338 1.399358 1.398883 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807961 6.138668 8.075137 7.516935 8.387211 33 H 5.718893 4.781789 6.787753 6.016526 6.917020 34 H 6.978602 6.316791 8.182754 7.624287 8.468868 35 H 6.199249 4.730615 7.145891 5.910336 7.024083 36 H 7.666260 6.397394 8.729705 7.633879 8.718017 37 H 6.498514 5.637154 7.608758 6.883570 7.779271 38 H 6.920278 5.145084 7.755595 6.216122 7.451834 39 H 8.770522 6.954167 9.648413 8.025161 9.319322 40 H 11.140767 10.190231 12.368420 11.516057 12.542577 41 H 11.187058 9.438280 12.113411 10.512168 11.808690 42 H 9.231442 8.412879 10.340189 9.614116 10.515638 43 H 2.935185 4.300490 4.264965 5.302334 5.289538 44 H 9.786381 8.143532 10.491224 8.971984 10.120424 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871465 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793689 0.000000 33 H 8.229835 3.324485 0.000000 34 H 9.832339 2.600312 1.779572 0.000000 35 H 8.272732 3.058828 4.255718 4.717505 0.000000 36 H 10.003899 2.497818 4.736513 4.539452 1.776682 37 H 9.097553 2.479707 4.891964 4.857302 1.774825 38 H 8.616345 4.034446 2.553443 3.474545 3.463091 39 H 10.468855 4.281080 4.507416 4.623640 3.497833 40 H 13.900849 4.514715 6.141014 4.682639 6.493120 41 H 12.953333 5.773588 6.576040 6.170923 5.545547 42 H 11.793847 4.750608 3.640971 2.545054 6.731798 43 H 6.630683 5.161703 4.657635 5.256098 5.930999 44 H 11.101154 6.907142 4.770758 5.186335 7.115279 45 H 4.585069 6.837376 5.980129 7.034207 6.637997 46 H 4.601957 5.569601 4.236698 5.782587 3.917302 47 H 2.672986 8.953391 7.704764 9.042245 8.149810 48 H 2.675109 8.045867 6.467157 8.129118 6.150830 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967250 4.805641 0.000000 39 H 3.106229 4.656194 2.418275 0.000000 40 H 5.015866 6.213973 6.027254 4.947687 0.000000 41 H 4.496408 6.265190 4.757430 2.498572 4.295687 42 H 6.249187 7.040889 4.525798 5.268857 4.283321 43 H 6.834165 5.632789 6.630860 8.308560 9.340955 44 H 7.179359 8.307595 3.721485 4.599610 6.795812 45 H 7.954365 6.669022 7.476443 9.284420 11.194590 46 H 5.593490 5.068637 4.187214 5.924884 9.419234 47 H 9.702691 8.500470 8.802340 10.710315 13.280705 48 H 7.897215 7.324831 6.270272 7.989299 11.843360 41 42 43 44 45 41 H 0.000000 42 H 6.057135 0.000000 43 H 10.454119 7.573256 0.000000 44 H 5.576969 4.162660 9.346178 0.000000 45 H 11.632317 9.326067 2.300770 10.309540 0.000000 46 H 8.412648 7.795709 4.762619 7.313208 4.292191 47 H 13.167651 11.193242 4.724822 11.460990 2.458077 48 H 10.446754 9.977306 6.318524 8.879968 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832813 0.0629473 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0767183260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0345347971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000007 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2507 2072. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2398 767. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000044 -0.000001413 -0.000000697 2 9 0.000000064 -0.000000978 -0.000000359 3 9 -0.000000138 0.000000741 -0.000000415 4 8 -0.000000020 0.000000686 0.000000191 5 7 -0.000000094 -0.000000287 0.000001202 6 7 -0.000000219 -0.000000257 -0.000000519 7 7 -0.000000045 0.000000141 0.000001468 8 7 0.000000088 -0.000000381 0.000002224 9 7 -0.000000074 0.000000928 0.000000539 10 6 -0.000000053 0.000000047 -0.000000056 11 6 -0.000000059 -0.000000146 -0.000000647 12 6 0.000000058 -0.000000636 0.000000452 13 6 -0.000000117 0.000000210 0.000000039 14 6 0.000000010 0.000000533 -0.000001366 15 6 0.000000254 -0.000000554 -0.000001143 16 6 0.000000131 -0.000000233 -0.000000538 17 6 -0.000000109 0.000000906 -0.000000153 18 6 0.000000090 -0.000000531 -0.000000470 19 6 -0.000000194 -0.000000157 -0.000000526 20 6 0.000000035 0.000001200 -0.000000150 21 6 -0.000000035 -0.000000821 0.000001546 22 6 0.000000041 -0.000001413 -0.000000652 23 6 0.000000160 0.000000545 -0.000000093 24 6 -0.000000088 -0.000000284 -0.000000288 25 6 0.000000026 0.000000276 0.000001956 26 6 -0.000000015 -0.000000846 -0.000000327 27 6 -0.000000073 0.000000504 -0.000000083 28 6 0.000000076 -0.000000401 -0.000000042 29 6 -0.000000186 0.000000755 0.000000137 30 6 -0.000000008 0.000000306 0.000000184 31 6 0.000000257 0.000000738 0.000000168 32 1 -0.000000023 -0.000000594 -0.000001064 33 1 -0.000000007 -0.000000539 0.000000683 34 1 0.000000040 -0.000001131 0.000000333 35 1 -0.000000001 0.000000864 -0.000001101 36 1 0.000000002 0.000000732 -0.000001370 37 1 -0.000000008 0.000000316 -0.000001859 38 1 0.000000086 0.000000770 0.000000691 39 1 -0.000000004 0.000001342 0.000000106 40 1 0.000000071 -0.000000560 -0.000000481 41 1 -0.000000054 0.000001678 -0.000000051 42 1 0.000000011 -0.000001186 0.000001180 43 1 0.000000039 -0.000001716 -0.000000672 44 1 -0.000000029 0.000000656 0.000002494 45 1 0.000000055 -0.000001179 -0.000000706 46 1 0.000000014 0.000000726 0.000000073 47 1 0.000000050 -0.000000694 -0.000000240 48 1 -0.000000049 0.000001336 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002494 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000064 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 26 34 64 71 DE= -3.18D-11 DEPred=-1.01D-10 R= 3.16D-01 Trust test= 3.16D-01 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00037 0.00203 0.00244 0.00394 0.00469 Eigenvalues --- 0.00582 0.01032 0.01202 0.01505 0.01510 Eigenvalues --- 0.01729 0.01817 0.01898 0.02003 0.02104 Eigenvalues --- 0.02125 0.02150 0.02173 0.02202 0.02205 Eigenvalues --- 0.02213 0.02221 0.02231 0.02248 0.02264 Eigenvalues --- 0.02279 0.02285 0.02308 0.02370 0.02482 Eigenvalues --- 0.02513 0.02699 0.03003 0.03890 0.04479 Eigenvalues --- 0.04788 0.05065 0.05148 0.05562 0.05631 Eigenvalues --- 0.05690 0.05803 0.06382 0.06642 0.07073 Eigenvalues --- 0.07865 0.08081 0.08603 0.09258 0.12043 Eigenvalues --- 0.13418 0.14658 0.15346 0.15770 0.15889 Eigenvalues --- 0.15947 0.15986 0.15999 0.16003 0.16005 Eigenvalues --- 0.16032 0.16037 0.16069 0.16286 0.16931 Eigenvalues --- 0.17600 0.18422 0.19964 0.21157 0.21981 Eigenvalues --- 0.22388 0.22732 0.23129 0.23320 0.23685 Eigenvalues --- 0.24128 0.24166 0.24637 0.24919 0.25018 Eigenvalues --- 0.25270 0.25847 0.26141 0.26496 0.26971 Eigenvalues --- 0.28063 0.28429 0.29492 0.30606 0.31243 Eigenvalues --- 0.32324 0.32773 0.33060 0.33761 0.34374 Eigenvalues --- 0.34542 0.34575 0.34671 0.34879 0.34997 Eigenvalues --- 0.35399 0.35439 0.35491 0.35519 0.35575 Eigenvalues --- 0.35638 0.35678 0.35796 0.36077 0.36244 Eigenvalues --- 0.37228 0.39006 0.41118 0.41806 0.42038 Eigenvalues --- 0.42629 0.43134 0.44433 0.45274 0.45909 Eigenvalues --- 0.46420 0.46623 0.47144 0.47382 0.47734 Eigenvalues --- 0.47907 0.48326 0.49276 0.50230 0.51289 Eigenvalues --- 0.52945 0.53542 0.54758 0.56197 0.61160 Eigenvalues --- 0.63355 0.64537 1.27588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.23129763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33706 0.66294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30169 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94592 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 -0.00000 0.00000 0.00000 2.04046 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 -0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 0.00001 0.00001 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 -0.00000 0.00000 0.00000 1.95811 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 -0.00000 -0.00000 1.90262 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89781 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 0.00000 0.00000 2.14703 A28 2.10510 0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 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0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.122289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749477 -1.719739 2.594771 2 9 0 -3.548526 -0.954824 1.778529 3 9 0 -6.994512 -0.945115 -1.383040 4 8 0 -0.814684 0.222609 -1.278002 5 7 0 -2.097959 2.014406 0.698593 6 7 0 1.549809 -1.063056 0.252830 7 7 0 -1.832668 2.723102 -0.422890 8 7 0 -3.638169 3.568433 0.633357 9 7 0 8.612146 1.019683 -1.665206 10 6 0 -1.509663 -0.228766 -0.144007 11 6 0 -0.881546 -1.592026 0.276954 12 6 0 -1.347342 0.811004 0.992413 13 6 0 -2.997371 -0.431825 -0.467389 14 6 0 -0.813243 -2.562889 -0.906205 15 6 0 0.483074 -1.423713 0.893583 16 6 0 -3.942586 -0.781194 0.494753 17 6 0 -3.470289 -0.266425 -1.769013 18 6 0 2.649750 -0.992361 1.080796 19 6 0 -5.287167 -0.959100 0.221161 20 6 0 -4.810795 -0.435704 -2.096725 21 6 0 -3.181695 2.524957 1.303387 22 6 0 2.404328 -1.311126 2.387666 23 6 0 -5.698462 -0.778931 -1.090304 24 6 0 3.943164 -0.575765 0.505413 25 6 0 -2.782858 3.642516 -0.414587 26 6 0 5.141595 -0.714002 1.215378 27 6 0 3.975158 -0.026217 -0.781526 28 6 0 6.343831 -0.303518 0.662301 29 6 0 5.172794 0.385655 -1.344631 30 6 0 6.363287 0.250377 -0.622620 31 6 0 7.607152 0.675821 -1.200157 32 1 0 -1.539510 -2.010841 1.044126 33 1 0 -0.290333 1.069803 1.080961 34 1 0 -1.705029 0.422741 1.945153 35 1 0 -0.146124 -2.170457 -1.674223 36 1 0 -1.805675 -2.709227 -1.339237 37 1 0 -0.434441 -3.531913 -0.572716 38 1 0 -0.993011 1.173804 -1.371679 39 1 0 -2.753539 -0.004793 -2.537700 40 1 0 -5.985378 -1.226429 1.003829 41 1 0 -5.166798 -0.304975 -3.111237 42 1 0 -3.589854 2.111623 2.214354 43 1 0 3.087540 -1.316117 3.223778 44 1 0 -2.853473 4.391712 -1.189568 45 1 0 5.144397 -1.157955 2.204981 46 1 0 3.046689 0.073370 -1.331453 47 1 0 7.268812 -0.414945 1.216578 48 1 0 5.191294 0.813143 -2.340762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441191 0.000000 3 F 8.740274 4.676583 0.000000 4 O 4.606266 4.266453 6.290063 0.000000 5 N 5.064309 3.476598 6.088366 2.960449 0.000000 6 N 2.560556 5.322827 8.700311 3.096322 4.793296 7 N 5.959244 4.617094 6.404868 2.831956 1.352906 8 N 7.145862 4.666831 5.975200 4.777018 2.188950 9 N 9.352721 12.792182 15.732381 9.468388 11.012873 10 C 3.850665 2.894869 5.668503 1.404522 2.467364 11 C 2.837044 3.126266 6.367294 2.390660 3.829333 12 C 3.656346 2.929393 6.373167 2.405144 1.448424 13 C 5.007436 2.370959 4.132678 2.418573 2.855258 14 C 3.925535 4.156373 6.407234 2.810202 5.017719 15 C 1.747181 4.154129 7.831116 3.018333 4.303535 16 C 5.225552 1.354072 3.587093 3.732834 3.355530 17 C 6.241887 3.614563 3.609674 2.744537 3.629677 18 C 2.536185 6.237537 9.954120 4.363758 5.632714 19 C 6.530977 2.334156 2.342795 4.862821 4.386425 20 C 7.387523 4.108576 2.353183 4.131898 4.601773 21 C 5.927835 3.531176 5.813421 4.191314 1.341984 22 C 1.717087 5.994537 10.133627 5.113854 5.846599 23 C 7.486041 3.589340 1.339051 4.988948 4.895559 24 C 3.984184 7.608543 11.105649 5.143451 6.575825 25 C 7.091361 5.150878 6.302563 4.039178 2.087821 26 C 4.712211 8.711679 12.413312 6.524680 7.753865 27 C 4.967133 8.001376 11.024512 4.821928 6.575534 28 C 6.085796 9.976418 13.509496 7.435451 8.754309 29 C 6.286279 9.360152 12.239925 5.990068 7.726024 30 C 6.763713 10.269472 13.432730 7.207882 8.743574 31 C 8.195601 11.661077 14.692497 8.434381 9.979291 32 H 2.780054 2.385512 6.064978 3.302416 4.078464 33 H 3.339816 3.898915 7.421403 2.560739 2.075088 34 H 3.322171 2.307365 6.397385 3.349849 2.059539 35 H 4.385152 4.997560 6.963238 2.516094 5.191628 36 H 4.794194 3.979437 5.480698 3.095396 5.152755 37 H 3.836484 4.676245 7.098077 3.839069 5.928337 38 H 5.209758 4.580996 6.364587 0.972290 2.492699 39 H 6.446271 4.490478 4.494808 2.323297 3.870470 40 H 6.937775 2.571415 2.606652 5.834599 5.070326 41 H 8.340407 5.191427 2.595570 4.751840 5.414065 42 H 5.801194 3.097540 5.820360 4.844223 2.129022 43 H 2.454608 6.801225 11.090906 6.153133 6.660206 44 H 8.040666 6.154523 6.757764 4.641757 3.128505 45 H 4.447792 8.705748 12.659870 7.039018 8.048901 46 H 4.889545 7.363833 10.092854 3.864625 5.861409 47 H 6.789966 10.845371 14.507981 8.483650 9.690535 48 H 7.106667 9.822359 12.349194 6.127803 7.988362 6 7 8 9 10 6 N 0.000000 7 N 5.121791 0.000000 8 N 6.964956 2.256120 0.000000 9 N 7.608762 10.655474 12.722018 0.000000 10 C 3.195918 2.982554 4.421939 10.311338 0.000000 11 C 2.488348 4.473784 5.861427 10.036094 1.558916 12 C 3.528820 2.427909 3.602807 10.310086 1.548844 13 C 4.646936 3.363343 4.198134 11.761059 1.535930 14 C 3.029336 5.405046 6.924129 10.111818 2.552269 15 C 1.295592 4.928675 6.478725 8.865629 2.544699 16 C 5.504941 4.192125 4.362469 12.865841 2.575326 17 C 5.470270 3.664849 4.528322 12.151134 2.546785 18 C 1.378548 6.013137 7.780679 6.865786 4.402719 19 C 6.837839 5.089889 4.836078 14.165622 3.864747 20 C 6.809645 4.652850 4.986132 13.508504 3.841016 21 C 6.030310 2.199810 1.321420 12.254512 3.531802 22 C 2.312848 6.490482 7.962378 7.771450 4.785415 23 C 7.377138 5.258710 5.110321 14.434646 4.329457 24 C 2.455483 6.715989 8.641028 5.390402 5.502316 25 C 6.431163 1.322215 1.354708 11.759652 4.084245 26 C 3.734872 7.945940 9.785819 4.831992 6.806073 27 C 2.833240 6.435699 8.537339 4.834920 5.525461 28 C 4.871059 8.785967 10.706689 3.509045 7.895131 29 C 4.216239 7.442430 9.574737 3.511965 6.817202 30 C 5.065677 8.563173 10.612073 2.595416 7.902024 31 C 6.467323 9.690496 11.755264 1.159536 9.222258 32 H 3.326911 4.964705 5.975065 10.935294 2.142042 33 H 2.936156 2.715467 4.201370 9.316548 2.161849 34 H 3.957968 3.303873 3.918318 10.946922 2.197092 35 H 2.795722 5.325147 7.103110 9.321178 2.823290 36 H 4.062490 5.509139 6.830679 11.069869 2.769275 37 H 3.273229 6.411139 7.882475 10.185837 3.500097 38 H 3.756129 2.001386 4.092833 9.610876 1.934247 39 H 5.236963 3.572371 4.858613 11.445068 2.706872 40 H 7.574281 5.905872 5.351387 15.008546 4.727037 41 H 7.550128 5.245272 5.600177 13.917794 4.710084 42 H 6.351559 3.227486 2.150391 12.850374 3.920010 43 H 3.354875 7.336343 8.706565 7.738177 5.801602 44 H 7.157088 2.100976 2.148626 11.960653 4.924210 45 H 4.091572 8.405222 10.096643 5.634335 7.117419 46 H 2.458062 5.626250 7.795080 5.655193 4.718226 47 H 5.835740 9.765866 11.626250 3.488177 8.885240 48 H 4.848429 7.527432 9.715783 3.493030 7.128404 11 12 13 14 15 11 C 0.000000 12 C 2.550177 0.000000 13 C 2.525238 2.529474 0.000000 14 C 1.532027 3.908090 3.082922 0.000000 15 C 1.506900 2.890355 3.866469 2.493471 0.000000 16 C 3.174091 3.085134 1.393273 3.863924 4.489807 17 C 3.555951 3.645988 1.394717 3.616362 4.904876 18 C 3.670941 4.385965 5.882265 4.290344 2.217114 19 C 4.451203 4.387518 2.448528 4.884576 5.827838 20 C 4.733966 4.805472 2.437880 4.682165 6.159802 21 C 4.826365 2.529662 3.451403 6.031421 5.402820 22 C 3.915479 4.530475 6.172751 4.771715 2.436427 23 C 5.072790 5.079158 2.793636 5.204014 6.524028 24 C 4.935869 5.490879 7.009856 5.344599 3.583561 25 C 5.611920 3.472436 4.080326 6.529022 6.168006 26 C 6.158717 6.669458 8.315894 6.586319 4.723247 27 C 5.211498 5.672460 6.991377 5.420243 4.117479 28 C 7.349477 7.778515 9.410139 7.667378 5.971331 29 C 6.572350 6.939371 8.257688 6.687210 5.502443 30 C 7.529361 7.897875 9.386767 7.713460 6.299075 31 C 8.909712 9.220011 10.687363 9.026555 7.716493 32 H 1.094018 2.828854 2.627418 2.153140 2.111452 33 H 2.842761 1.091827 3.461260 4.173573 2.617420 34 H 2.742316 1.089220 2.867191 4.223684 3.050079 35 H 2.163913 4.176480 3.550901 1.090368 2.747207 36 H 2.171226 4.247197 2.714188 1.092635 3.446216 37 H 2.164487 4.705736 4.023711 1.092572 2.726972 38 H 3.221836 2.417871 2.722727 3.769862 3.749311 39 H 3.734426 3.886465 2.127909 3.601441 4.925718 40 H 5.168280 5.065831 3.424043 5.673212 6.472399 41 H 5.612461 5.716082 3.422344 5.377153 7.015070 42 H 4.980509 2.865940 3.743249 6.268853 5.552638 43 H 4.951115 5.401094 7.171668 5.816125 3.496373 44 H 6.468718 4.455439 4.879422 7.253228 7.020772 45 H 6.341742 6.891285 8.599838 6.866353 4.849569 46 H 4.559774 5.025133 6.126376 4.693589 3.710008 47 H 8.288350 8.705821 10.403391 8.627833 6.867909 48 H 7.036807 7.339198 8.491979 7.036336 6.134480 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621701 6.789939 0.000000 19 C 1.383619 2.782380 7.983403 0.000000 20 C 2.754798 1.390326 8.128114 2.423525 0.000000 21 C 3.487618 4.161098 6.813723 4.212230 4.793771 22 C 6.644341 7.271898 1.367389 7.998547 8.540148 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888432 7.760669 1.475648 9.242659 9.133594 25 C 4.662733 4.193668 7.295991 5.277368 4.855306 26 C 9.112967 9.125320 2.510954 10.478913 10.492738 27 C 8.055405 7.514486 2.481609 9.363029 8.893278 28 C 10.298865 10.110866 3.780990 11.657809 11.491535 29 C 9.372034 8.678029 3.761300 10.661653 10.045512 30 C 10.417470 9.913652 4.270408 11.743418 11.291757 31 C 11.764015 11.131986 5.706261 13.075036 12.499789 32 H 2.754744 3.832055 4.311443 3.978488 4.800761 33 H 4.136276 4.474368 3.591185 5.461140 5.727025 34 H 2.925710 4.169667 4.659798 4.208723 5.169090 35 H 4.587770 3.832022 4.098164 5.611612 4.994701 36 H 3.412802 2.987127 5.353036 4.197449 3.843624 37 H 4.583997 4.616375 4.323847 5.549645 5.573293 38 H 4.000698 2.892930 4.896592 5.052346 4.206149 39 H 3.348493 1.083079 6.577563 3.865396 2.147660 40 H 2.151835 3.864704 8.638643 1.082374 3.408567 41 H 3.837791 2.163607 8.896294 3.398124 1.083080 42 H 3.383761 4.640757 7.060618 4.035224 5.154122 43 H 7.560185 8.308726 2.211074 8.903869 9.563816 44 H 5.548159 4.734391 8.026722 6.045181 5.287531 45 H 9.254193 9.528917 2.741255 10.620387 10.868862 46 H 7.274289 6.540483 2.666888 8.539892 7.911059 47 H 11.240579 11.147381 4.656993 12.607124 12.525786 48 H 9.695867 8.747307 4.628861 10.931717 10.082706 21 22 23 24 25 21 C 0.000000 22 C 6.862569 0.000000 23 C 4.793698 8.833726 0.000000 24 C 7.811200 2.540009 9.774893 0.000000 25 C 2.087927 7.700525 5.339151 7.992475 0.000000 26 C 8.931728 3.037013 11.082745 1.399785 9.188743 27 C 7.878825 3.763280 9.707773 1.399728 7.698378 28 C 9.957254 4.417221 12.178443 2.421144 10.001367 29 C 9.021424 4.947071 10.936414 2.420534 8.646648 30 C 9.999494 5.212817 12.114619 2.794989 9.757143 31 C 11.228813 6.624938 13.385355 4.230868 10.833776 32 H 4.830885 4.224755 4.834281 5.692922 5.969439 33 H 3.244522 3.825899 6.113924 4.578389 3.881777 34 H 2.647965 4.482067 5.158054 5.913708 4.134856 35 H 6.334648 4.872596 5.753761 4.900625 6.506129 36 H 6.022755 5.793842 4.352219 6.403400 6.492650 37 H 6.910343 4.664157 5.962947 5.391159 7.550663 38 H 3.711055 5.643533 5.102315 5.563298 3.195953 39 H 4.619188 7.250471 3.371471 7.377830 4.220347 40 H 4.692896 8.503490 2.160548 9.962315 5.997889 41 H 5.606964 9.411281 2.142772 9.805350 5.342076 42 H 1.080417 6.904743 4.870554 8.178563 3.147413 43 H 7.599017 1.079762 9.802740 2.944438 8.502195 44 H 3.131666 8.541864 5.902488 8.587378 1.080221 45 H 9.148799 2.750421 11.338878 2.161119 9.630578 46 H 7.193429 4.020112 8.789894 2.144556 6.896598 47 H 10.856503 5.083089 13.175902 3.404637 10.961741 48 H 9.290698 5.885383 11.076332 3.404057 8.677707 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786372 1.386022 2.423647 0.000000 30 C 2.408483 2.409339 1.399357 1.398883 0.000000 31 C 3.720939 3.722833 2.454350 2.455843 1.435880 32 H 6.807958 6.138672 8.075135 7.516939 8.387213 33 H 5.718905 4.781687 6.787741 6.016420 6.916957 34 H 6.978611 6.316713 8.182745 7.624205 8.468818 35 H 6.199277 4.730712 7.145930 5.910434 7.024153 36 H 7.666260 6.397469 8.729721 7.633960 8.718069 37 H 6.498468 5.637204 7.608730 6.883624 7.779287 38 H 6.920265 5.145001 7.755566 6.216032 7.451773 39 H 8.770503 6.954133 9.648388 8.025124 9.319289 40 H 11.140775 10.190205 12.368420 11.516027 12.542560 41 H 11.187040 9.438253 12.113388 10.512137 11.808661 42 H 9.231485 8.412792 10.340207 9.614018 10.515592 43 H 2.935192 4.300484 4.264968 5.302327 5.289536 44 H 9.786379 8.143390 10.491188 8.971817 10.120313 45 H 1.084627 3.401055 2.132737 3.870825 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405003 2.155291 48 H 3.870500 2.148192 3.404946 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229762 3.324480 0.000000 34 H 9.832280 2.600301 1.779573 0.000000 35 H 8.272806 3.058827 4.255716 4.717493 0.000000 36 H 10.003959 2.497800 4.736526 4.539446 1.776682 37 H 9.097577 2.479721 4.891953 4.857298 1.774826 38 H 8.616275 4.034444 2.553431 3.474541 3.463067 39 H 10.468819 4.281071 4.507421 4.623648 3.497757 40 H 13.900827 4.514717 6.141023 4.682654 6.493077 41 H 12.953300 5.773581 6.576051 6.170939 5.545467 42 H 11.793785 4.750585 3.640990 2.545066 6.731755 43 H 6.630679 5.161697 4.657715 5.256161 5.931011 44 H 11.101019 6.907140 4.770752 5.186341 7.115244 45 H 4.585069 6.837369 5.980185 7.034255 6.637996 46 H 4.601957 5.569608 4.236547 5.782475 3.917436 47 H 2.672985 8.953388 7.704774 9.042254 8.149836 48 H 2.675108 8.045873 6.467016 8.129006 6.150949 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967292 4.805634 0.000000 39 H 3.106240 4.656174 2.418296 0.000000 40 H 5.015832 6.213989 6.027262 4.947687 0.000000 41 H 4.496394 6.265175 4.757452 2.498574 4.295686 42 H 6.249152 7.040874 4.525785 5.268838 4.283281 43 H 6.834135 5.632714 6.630899 8.308574 9.340988 44 H 7.179389 8.307591 3.721480 4.599642 6.795832 45 H 7.954333 6.668936 7.476454 9.284406 11.194613 46 H 5.593598 5.068729 4.187093 5.924845 9.419196 47 H 9.702692 8.500422 8.802324 10.710291 13.280713 48 H 7.897323 7.324916 6.270154 7.989254 11.843317 41 42 43 44 45 41 H 0.000000 42 H 6.057113 0.000000 43 H 10.454134 7.573370 0.000000 44 H 5.577020 4.162662 9.346260 0.000000 45 H 11.632303 9.326166 2.300787 10.309593 0.000000 46 H 8.412618 7.795571 4.762611 7.313010 4.292191 47 H 13.167629 11.193290 4.724828 11.460984 2.458077 48 H 10.446717 9.977159 6.318515 8.879735 4.954917 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483002 4.298714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832786 0.0629478 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0767343316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0345507744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1278 389. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000385 -0.000001282 -0.000000416 2 9 0.000000330 -0.000000521 -0.000000300 3 9 0.000000279 0.000000880 -0.000000350 4 8 -0.000000498 0.000000797 0.000000339 5 7 0.000000153 0.000000028 -0.000000006 6 7 -0.000000082 -0.000000824 -0.000000792 7 7 0.000000549 -0.000000472 0.000001571 8 7 -0.000000953 0.000000461 0.000002930 9 7 0.000000114 0.000001025 0.000000476 10 6 -0.000000289 0.000000168 -0.000000503 11 6 -0.000000151 -0.000000316 -0.000000807 12 6 -0.000000166 -0.000000292 0.000000449 13 6 0.000000030 0.000000065 0.000000675 14 6 0.000000103 0.000000395 -0.000001449 15 6 -0.000000402 -0.000000992 -0.000001220 16 6 0.000000293 -0.000000411 -0.000000993 17 6 0.000000008 0.000001201 0.000000172 18 6 0.000000422 -0.000000019 0.000000358 19 6 0.000000276 -0.000000118 -0.000000150 20 6 0.000000393 0.000001294 -0.000000306 21 6 -0.000000265 -0.000000151 0.000000968 22 6 0.000000053 -0.000001542 -0.000001168 23 6 -0.000000776 0.000000324 -0.000000215 24 6 0.000000013 -0.000000354 -0.000000050 25 6 0.000000190 -0.000001199 0.000002882 26 6 -0.000000288 -0.000000775 -0.000000192 27 6 0.000000153 0.000000344 -0.000000172 28 6 0.000000196 -0.000000718 0.000000461 29 6 -0.000000775 0.000000844 -0.000000383 30 6 -0.000000207 0.000000403 0.000000300 31 6 0.000000501 0.000000684 -0.000000009 32 1 0.000000103 -0.000000556 -0.000001036 33 1 -0.000000134 -0.000000816 0.000000807 34 1 -0.000000162 -0.000001010 0.000000398 35 1 0.000000196 0.000000684 -0.000001010 36 1 0.000000143 0.000000787 -0.000001392 37 1 -0.000000100 0.000000284 -0.000001910 38 1 0.000000063 0.000000762 0.000000531 39 1 0.000000006 0.000001512 -0.000000084 40 1 0.000000027 -0.000000563 -0.000000566 41 1 -0.000000057 0.000001711 -0.000000164 42 1 0.000000143 -0.000001209 0.000001168 43 1 -0.000000093 -0.000001548 -0.000000851 44 1 0.000000036 0.000000612 0.000002610 45 1 0.000000045 -0.000001098 -0.000000779 46 1 0.000000104 0.000000774 0.000000075 47 1 0.000000065 -0.000000628 -0.000000220 48 1 0.000000023 0.000001374 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002930 RMS 0.000000781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001279 RMS 0.000000291 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 18 19 20 21 23 24 25 26 27 29 30 34 35 48 49 51 54 56 57 60 62 64 66 67 70 72 DE= 1.19D-10 DEPred=-3.12D-11 R=-3.82D+00 Trust test=-3.82D+00 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00214 0.00252 0.00338 0.00411 0.00486 Eigenvalues --- 0.00599 0.01008 0.01196 0.01506 0.01604 Eigenvalues --- 0.01754 0.01831 0.01971 0.02000 0.02107 Eigenvalues --- 0.02129 0.02151 0.02171 0.02205 0.02209 Eigenvalues --- 0.02213 0.02238 0.02247 0.02260 0.02263 Eigenvalues --- 0.02279 0.02285 0.02318 0.02373 0.02448 Eigenvalues --- 0.02517 0.02901 0.03255 0.03892 0.04770 Eigenvalues --- 0.04833 0.05099 0.05182 0.05597 0.05629 Eigenvalues --- 0.05695 0.05746 0.06327 0.06610 0.06960 Eigenvalues --- 0.07975 0.08082 0.08323 0.09274 0.12136 Eigenvalues --- 0.13551 0.14693 0.15352 0.15781 0.15928 Eigenvalues --- 0.15956 0.15993 0.15999 0.16003 0.16007 Eigenvalues --- 0.16023 0.16044 0.16068 0.16383 0.16973 Eigenvalues --- 0.17540 0.19032 0.20556 0.21241 0.21983 Eigenvalues --- 0.22435 0.22740 0.23121 0.23481 0.23768 Eigenvalues --- 0.24149 0.24204 0.24630 0.24961 0.25071 Eigenvalues --- 0.25292 0.25856 0.26178 0.26855 0.27099 Eigenvalues --- 0.28139 0.28478 0.29565 0.30801 0.31429 Eigenvalues --- 0.32424 0.32789 0.33285 0.33916 0.34373 Eigenvalues --- 0.34536 0.34640 0.34712 0.34876 0.34978 Eigenvalues --- 0.35393 0.35480 0.35494 0.35515 0.35630 Eigenvalues --- 0.35647 0.35771 0.35824 0.36075 0.36296 Eigenvalues --- 0.37119 0.39518 0.41396 0.41762 0.42394 Eigenvalues --- 0.42792 0.43114 0.44540 0.45479 0.45938 Eigenvalues --- 0.46493 0.46791 0.47217 0.47538 0.47895 Eigenvalues --- 0.48059 0.48436 0.49515 0.50238 0.51336 Eigenvalues --- 0.52832 0.53465 0.54730 0.56133 0.61402 Eigenvalues --- 0.63994 0.64781 1.27622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-8.10717478D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13824775D-03 Quartic linear search produced a step of -0.86492. Iteration 1 RMS(Cart)= 0.00003925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30169 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94592 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1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90990 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00001 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 0.00000 1.94292 A16 1.95811 -0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90262 -0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.094191D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719672 2.594772 2 9 0 -3.548508 -0.954858 1.778521 3 9 0 -6.994525 -0.945096 -1.383016 4 8 0 -0.814693 0.222610 -1.278015 5 7 0 -2.097971 2.014390 0.698594 6 7 0 1.549817 -1.063080 0.252816 7 7 0 -1.832703 2.723084 -0.422894 8 7 0 -3.638165 3.568436 0.633408 9 7 0 8.612170 1.019630 -1.665201 10 6 0 -1.509666 -0.228775 -0.144020 11 6 0 -0.881539 -1.592037 0.276927 12 6 0 -1.347349 0.810990 0.992405 13 6 0 -2.997373 -0.431834 -0.467395 14 6 0 -0.813217 -2.562884 -0.906243 15 6 0 0.483075 -1.423717 0.893568 16 6 0 -3.942580 -0.781215 0.494750 17 6 0 -3.470303 -0.266410 -1.769012 18 6 0 2.649746 -0.992341 1.080795 19 6 0 -5.287164 -0.959113 0.221169 20 6 0 -4.810813 -0.435680 -2.096714 21 6 0 -3.181683 2.524953 1.303421 22 6 0 2.404307 -1.311054 2.387674 23 6 0 -5.698471 -0.778922 -1.090289 24 6 0 3.943165 -0.575759 0.505415 25 6 0 -2.782883 3.642508 -0.414562 26 6 0 5.141588 -0.713966 1.215400 27 6 0 3.975174 -0.026254 -0.781543 28 6 0 6.343830 -0.303499 0.662324 29 6 0 5.172815 0.385605 -1.344647 30 6 0 6.363299 0.250354 -0.622615 31 6 0 7.607172 0.675781 -1.200153 32 1 0 -1.539504 -2.010868 1.044089 33 1 0 -0.290341 1.069791 1.080957 34 1 0 -1.705035 0.422720 1.945142 35 1 0 -0.146053 -2.170462 -1.674228 36 1 0 -1.805634 -2.709186 -1.339318 37 1 0 -0.434457 -3.531925 -0.572753 38 1 0 -0.993030 1.173803 -1.371691 39 1 0 -2.753561 -0.004764 -2.537701 40 1 0 -5.985368 -1.226451 1.003840 41 1 0 -5.166825 -0.304932 -3.111220 42 1 0 -3.589819 2.111623 2.214400 43 1 0 3.087506 -1.315999 3.223796 44 1 0 -2.853511 4.391706 -1.189540 45 1 0 5.144378 -1.157886 2.205018 46 1 0 3.046712 0.073313 -1.331484 47 1 0 7.268804 -0.414903 1.216617 48 1 0 5.191327 0.813061 -2.340791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606247 4.266449 6.290062 0.000000 5 N 5.064243 3.476598 6.088341 2.960450 0.000000 6 N 2.560556 5.322820 8.700325 3.096345 4.793319 7 N 5.959190 4.617085 6.404825 2.831951 1.352905 8 N 7.145787 4.666853 5.975206 4.777037 2.188951 9 N 9.352722 12.792182 15.732409 9.468416 11.012911 10 C 3.850636 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367302 2.390660 3.829338 12 C 3.656286 2.929386 6.373152 2.405145 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855253 14 C 3.925566 4.156383 6.407271 2.810194 5.017722 15 C 1.747183 4.154111 7.831118 3.018338 4.303533 16 C 5.225515 1.354072 3.587092 3.732832 3.355524 17 C 6.241871 3.614563 3.609674 2.744537 3.629659 18 C 2.536185 6.237514 9.954122 4.363763 5.632701 19 C 6.530945 2.334156 2.342795 4.862820 4.386411 20 C 7.387508 4.108576 2.353183 4.131898 4.601749 21 C 5.927757 3.531200 5.813428 4.191329 1.341984 22 C 1.717087 5.994494 10.133611 5.113840 5.846544 23 C 7.486019 3.589340 1.339051 4.988948 4.895538 24 C 3.984184 7.608527 11.105658 5.143465 6.575828 25 C 7.091297 5.150880 6.302534 4.039186 2.087819 26 C 4.712210 8.711653 12.413316 6.524690 7.753853 27 C 4.967134 8.001377 11.024533 4.821954 6.575571 28 C 6.085796 9.976398 13.509507 7.435466 8.754309 29 C 6.286280 9.360155 12.239951 5.990097 7.726067 30 C 6.763713 10.269465 13.432750 7.207905 8.743599 31 C 8.195602 11.661075 14.692523 8.434408 9.979324 32 H 2.780064 2.385507 6.064978 3.302415 4.078474 33 H 3.339748 3.898904 7.421389 2.560744 2.075090 34 H 3.322107 2.307353 6.397364 3.349850 2.059537 35 H 4.385147 4.997586 6.963325 2.516119 5.191652 36 H 4.794236 3.979472 5.480740 3.095343 5.152739 37 H 3.836552 4.676224 7.098077 3.839076 5.928340 38 H 5.209731 4.580994 6.364574 0.972290 2.492702 39 H 6.446265 4.490478 4.494808 2.323298 3.870451 40 H 6.937738 2.571416 2.606653 5.834597 5.070314 41 H 8.340398 5.191427 2.595570 4.751841 5.414037 42 H 5.801105 3.097581 5.820392 4.844240 2.129021 43 H 2.454607 6.801171 11.090881 6.153111 6.660129 44 H 8.040606 6.154523 6.757728 4.641764 3.128502 45 H 4.447791 8.705710 12.659867 7.039021 8.048868 46 H 4.889547 7.363844 10.092881 3.864660 5.861464 47 H 6.789965 10.845346 14.507989 8.483663 9.690526 48 H 7.106668 9.822372 12.349228 6.127838 7.988425 6 7 8 9 10 6 N 0.000000 7 N 5.121823 0.000000 8 N 6.964981 2.256122 0.000000 9 N 7.608765 10.655537 12.722057 0.000000 10 C 3.195932 2.982548 4.421958 10.311356 0.000000 11 C 2.488347 4.473783 5.861446 10.036094 1.558918 12 C 3.528838 2.427910 3.602809 10.310112 1.548845 13 C 4.646947 3.363323 4.198160 11.761079 1.535929 14 C 3.029317 5.405038 6.924157 10.111792 2.552272 15 C 1.295592 4.928677 6.478727 8.865632 2.544699 16 C 5.504944 4.192107 4.362495 12.865853 2.575323 17 C 5.470290 3.664811 4.528337 12.151166 2.546784 18 C 1.378549 6.013136 7.780660 6.865787 4.402716 19 C 6.837845 5.089862 4.836098 14.165638 3.864744 20 C 6.809665 4.652805 4.986142 13.508538 3.841014 21 C 6.030328 2.199810 1.321419 12.254537 3.531819 22 C 2.312847 6.490440 7.962308 7.771451 4.785393 23 C 7.377152 5.258671 5.110334 14.434673 4.329455 24 C 2.455484 6.716009 8.641024 5.390403 5.502320 25 C 6.431193 1.322215 1.354708 11.759712 4.084251 26 C 3.734872 7.945946 9.785793 4.831994 6.806072 27 C 2.833243 6.435754 8.537377 4.834921 5.525479 28 C 4.871059 8.785989 10.706678 3.509047 7.895136 29 C 4.216241 7.442495 9.574784 3.511966 6.817222 30 C 5.065679 8.563220 10.612095 2.595417 7.902038 31 C 6.467325 9.690553 11.755297 1.159536 9.222275 32 H 3.326909 4.964706 5.975087 10.935295 2.142044 33 H 2.936178 2.715480 4.201364 9.316576 2.161850 34 H 3.957983 3.303872 3.918312 10.946945 2.197093 35 H 2.795670 5.325168 7.103167 9.321118 2.823318 36 H 4.062464 5.509095 6.830692 11.069820 2.769255 37 H 3.273240 6.411137 7.882493 10.185851 3.500098 38 H 3.756161 2.001384 4.092851 9.610920 1.934247 39 H 5.236991 3.572330 4.858623 11.445107 2.706873 40 H 7.574282 5.905847 5.351404 15.008557 4.727034 41 H 7.550153 5.245220 5.600180 13.917835 4.710083 42 H 6.351568 3.227485 2.150390 12.850381 3.920032 43 H 3.354874 7.336280 8.706462 7.738176 5.801572 44 H 7.157121 2.100975 2.148626 11.960727 4.924213 45 H 4.091571 8.405208 10.096591 5.634337 7.117410 46 H 2.458066 5.626323 7.795144 5.655193 4.718252 47 H 5.835740 9.765879 11.626225 3.488179 8.885241 48 H 4.848433 7.527518 9.715857 3.493030 7.128431 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506901 2.890352 3.866467 2.493470 0.000000 16 C 3.174090 3.085126 1.393272 3.863941 4.489798 17 C 3.555960 3.645977 1.394717 3.616389 4.904884 18 C 3.670942 4.385952 5.882262 4.290343 2.217115 19 C 4.451205 4.387507 2.448527 4.884602 5.827833 20 C 4.733975 4.805457 2.437880 4.682199 6.159809 21 C 4.826382 2.529661 3.451427 6.031446 5.402817 22 C 3.915481 4.530426 6.172730 4.771733 2.436427 23 C 5.072798 5.079144 2.793636 5.204047 6.524030 24 C 4.935869 5.490880 7.009861 5.344588 3.583562 25 C 5.611927 3.472436 4.080326 6.529029 6.168008 26 C 6.158717 6.669446 8.315893 6.586317 4.723247 27 C 5.211497 5.672488 6.991395 5.420215 4.117481 28 C 7.349478 7.778513 9.410144 7.667369 5.971332 29 C 6.572349 6.939402 8.257709 6.687179 5.502446 30 C 7.529360 7.897892 9.386781 7.713439 6.299076 31 C 8.909712 9.220034 10.687381 9.026532 7.716496 32 H 1.094018 2.828865 2.627416 2.153140 2.111452 33 H 2.842764 1.091827 3.461257 4.173571 2.617416 34 H 2.742323 1.089220 2.867183 4.223692 3.050076 35 H 2.163913 4.176493 3.550957 1.090368 2.747181 36 H 2.171226 4.247187 2.714189 1.092635 3.446216 37 H 2.164487 4.705741 4.023705 1.092572 2.726995 38 H 3.221839 2.417876 2.722722 3.769855 3.749319 39 H 3.734439 3.886456 2.127910 3.601467 4.925733 40 H 5.168281 5.065819 3.424042 5.673237 6.472390 41 H 5.612473 5.716066 3.422344 5.377190 7.015082 42 H 4.980530 2.865937 3.743286 6.268888 5.552629 43 H 4.951117 5.401030 7.171638 5.816149 3.496374 44 H 6.468724 4.455439 4.879419 7.253233 7.020776 45 H 6.341743 6.891257 8.599829 6.866361 4.849568 46 H 4.559773 5.025176 6.126401 4.693550 3.710012 47 H 8.288351 8.705813 10.403393 8.627828 6.867910 48 H 7.036807 7.339243 8.492007 7.036297 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621690 6.789946 0.000000 19 C 1.383619 2.782380 7.983395 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487644 4.161112 6.813698 4.212249 4.793780 22 C 6.644311 7.271888 1.367388 7.998521 8.540138 23 C 2.365483 2.384967 8.628551 1.386205 1.385151 24 C 7.888428 7.760684 1.475648 9.242658 9.133609 25 C 4.662732 4.193652 7.295983 5.277357 4.855280 26 C 9.112956 9.125332 2.510954 10.478905 10.492751 27 C 8.055416 7.514512 2.481610 9.363042 8.893305 28 C 10.298860 10.110884 3.780989 11.657807 11.491554 29 C 9.372048 8.678058 3.761301 10.661670 10.045543 30 C 10.417475 9.913678 4.270407 11.743427 11.291784 31 C 11.764025 11.132015 5.706262 13.075049 12.499820 32 H 2.754740 3.832056 4.311445 3.978484 4.800762 33 H 4.136268 4.474362 3.591169 5.461129 5.727015 34 H 2.925697 4.169654 4.659786 4.208705 5.169072 35 H 4.587820 3.832106 4.098123 5.611676 4.994792 36 H 3.412831 2.987125 5.353029 4.197490 3.843641 37 H 4.583982 4.616382 4.323889 5.549634 5.573300 38 H 4.000693 2.892915 4.896599 5.052338 4.206133 39 H 3.348493 1.083079 6.577579 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383807 4.640786 7.060582 4.035267 5.154152 43 H 7.560145 8.308708 2.211072 8.903833 9.563798 44 H 5.548154 4.734370 8.026719 6.045166 5.287499 45 H 9.254172 9.528923 2.741254 10.620369 10.868868 46 H 7.274307 6.540514 2.666888 8.539913 7.911089 47 H 11.240570 11.147397 4.656993 12.607118 12.525803 48 H 9.695889 8.747344 4.628862 10.931743 10.082744 21 22 23 24 25 21 C 0.000000 22 C 6.862496 0.000000 23 C 4.793711 8.833709 0.000000 24 C 7.811190 2.540008 9.774902 0.000000 25 C 2.087925 7.700470 5.339129 7.992487 0.000000 26 C 8.931696 3.037012 11.082748 1.399785 9.188737 27 C 7.878854 3.763279 9.707793 1.399728 7.698430 28 C 9.957236 4.417221 12.178453 2.421144 10.001377 29 C 9.021459 4.947070 10.936439 2.420534 8.646711 30 C 9.999506 5.212816 12.114638 2.794989 9.757184 31 C 11.228834 6.624938 13.385379 4.230869 10.833829 32 H 4.830909 4.224761 4.834281 5.692923 5.969448 33 H 3.244511 3.825841 6.113913 4.578390 3.881780 34 H 2.647958 4.482019 5.158035 5.913708 4.134851 35 H 6.334695 4.872573 5.753844 4.900574 6.506170 36 H 6.022773 5.793863 4.352254 6.403378 6.492627 37 H 6.910358 4.664223 5.962945 5.391191 7.550669 38 H 3.711069 5.643513 5.102303 5.563319 3.195962 39 H 4.619197 7.250470 3.371472 7.377854 4.220329 40 H 4.692913 8.503459 2.160548 9.962309 5.997878 41 H 5.606968 9.411278 2.142773 9.805372 5.342043 42 H 1.080417 6.904657 4.870589 8.178539 3.147411 43 H 7.598914 1.079762 9.802713 2.944436 8.502112 44 H 3.131663 8.541814 5.902461 8.587397 1.080221 45 H 9.148742 2.750420 11.338873 2.161119 9.630547 46 H 7.193481 4.020111 8.789921 2.144556 6.896671 47 H 10.856472 5.083089 13.175909 3.404638 10.961740 48 H 9.290757 5.885382 11.076366 3.404059 8.677797 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138673 8.075136 7.516939 8.387213 33 H 5.718891 4.781719 6.787739 6.016456 6.916976 34 H 6.978597 6.316737 8.182740 7.624232 8.468831 35 H 6.199232 4.730648 7.145881 5.910369 7.024095 36 H 7.666250 6.397421 8.729701 7.633906 8.718029 37 H 6.498512 5.637213 7.608766 6.883629 7.779306 38 H 6.920278 5.145043 7.755589 6.216079 7.451809 39 H 8.770525 6.954166 9.648416 8.025160 9.319323 40 H 11.140761 10.190215 12.368412 11.516040 12.542564 41 H 11.187060 9.438284 12.113415 10.512173 11.808694 42 H 9.231436 8.412806 10.340171 9.614037 10.515586 43 H 2.935191 4.300481 4.264966 5.302324 5.289533 44 H 9.786380 8.143450 10.491208 8.971891 10.120366 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229788 3.324489 0.000000 34 H 9.832299 2.600317 1.779572 0.000000 35 H 8.272747 3.058828 4.255714 4.717505 0.000000 36 H 10.003914 2.497820 4.736509 4.539454 1.776682 37 H 9.097593 2.479702 4.891964 4.857302 1.774825 38 H 8.616317 4.034447 2.553444 3.474545 3.463092 39 H 10.468856 4.281075 4.507417 4.623639 3.497846 40 H 13.900835 4.514713 6.141011 4.682635 6.493135 41 H 12.953338 5.773584 6.576040 6.170921 5.545566 42 H 11.793787 4.750616 3.640970 2.545055 6.731805 43 H 6.630677 5.161704 4.657639 5.256096 5.930991 44 H 11.101085 6.907146 4.770757 5.186336 7.115286 45 H 4.585070 6.837369 5.980153 7.034224 6.637961 46 H 4.601957 5.569609 4.236598 5.782514 3.917365 47 H 2.672987 8.953389 7.704764 9.042243 8.149790 48 H 2.675109 8.045874 6.467067 8.129047 6.150882 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805640 0.000000 39 H 3.106217 4.656192 2.418278 0.000000 40 H 5.015882 6.213974 6.027256 4.947688 0.000000 41 H 4.496407 6.265190 4.757434 2.498573 4.295687 42 H 6.249195 7.040892 4.525800 5.268861 4.283323 43 H 6.834165 5.632791 6.630867 8.308565 9.340946 44 H 7.179356 8.307597 3.721487 4.599618 6.795818 45 H 7.954340 6.668993 7.476456 9.284423 11.194587 46 H 5.593534 5.068722 4.187148 5.924881 9.419214 47 H 9.702679 8.500465 8.802343 10.710318 13.280699 48 H 7.897256 7.324910 6.270213 7.989296 11.843339 41 42 43 44 45 41 H 0.000000 42 H 6.057138 0.000000 43 H 10.454122 7.573252 0.000000 44 H 5.576978 4.162660 9.346182 0.000000 45 H 11.632318 9.326091 2.300789 10.309570 0.000000 46 H 8.412652 7.795611 4.762608 7.313091 4.292191 47 H 13.167655 11.193239 4.724828 11.460993 2.458078 48 H 10.446759 9.977202 6.318512 8.879837 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832808 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0773093428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0351258138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000003 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000001 -0.000001444 -0.000000835 2 9 0.000000029 -0.000000989 -0.000000449 3 9 0.000000016 0.000000751 -0.000000375 4 8 -0.000000058 0.000000697 0.000000157 5 7 0.000000012 -0.000000593 0.000001199 6 7 -0.000000107 -0.000000206 -0.000000519 7 7 -0.000000020 0.000000077 0.000001492 8 7 -0.000000048 -0.000000454 0.000001914 9 7 -0.000000052 0.000000950 0.000000531 10 6 0.000000091 0.000000108 -0.000000053 11 6 0.000000042 -0.000000225 -0.000000714 12 6 0.000000014 -0.000000549 0.000000486 13 6 0.000000013 0.000000235 -0.000000074 14 6 -0.000000010 0.000000447 -0.000001327 15 6 0.000000125 -0.000000384 -0.000000841 16 6 0.000000002 -0.000000275 -0.000000296 17 6 -0.000000083 0.000000925 -0.000000126 18 6 -0.000000065 -0.000000537 -0.000000575 19 6 0.000000021 -0.000000127 -0.000000394 20 6 0.000000018 0.000001118 -0.000000131 21 6 0.000000071 -0.000000496 0.000001467 22 6 0.000000034 -0.000001378 -0.000000672 23 6 -0.000000069 0.000000590 -0.000000291 24 6 0.000000007 -0.000000275 -0.000000327 25 6 -0.000000045 0.000000398 0.000002292 26 6 0.000000077 -0.000000722 -0.000000412 27 6 -0.000000018 0.000000472 -0.000000018 28 6 0.000000022 -0.000000363 -0.000000158 29 6 -0.000000081 0.000000743 0.000000179 30 6 -0.000000034 0.000000333 0.000000173 31 6 0.000000075 0.000000654 0.000000283 32 1 0.000000011 -0.000000520 -0.000001037 33 1 0.000000044 -0.000000611 0.000000636 34 1 0.000000011 -0.000001088 0.000000320 35 1 -0.000000039 0.000000920 -0.000001150 36 1 -0.000000032 0.000000695 -0.000001417 37 1 0.000000001 0.000000313 -0.000001868 38 1 -0.000000022 0.000000723 0.000000753 39 1 -0.000000008 0.000001365 0.000000082 40 1 0.000000018 -0.000000560 -0.000000544 41 1 -0.000000045 0.000001679 -0.000000043 42 1 0.000000035 -0.000001257 0.000001243 43 1 0.000000083 -0.000001799 -0.000000681 44 1 -0.000000013 0.000000582 0.000002513 45 1 0.000000013 -0.000001242 -0.000000621 46 1 -0.000000018 0.000000704 0.000000059 47 1 0.000000002 -0.000000661 -0.000000271 48 1 -0.000000021 0.000001277 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000000703 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 0.000000046 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 26 34 64 73 DE= -1.11D-10 DEPred=-1.09D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00182 0.00238 0.00260 0.00353 0.00469 Eigenvalues --- 0.00582 0.01039 0.01206 0.01505 0.01595 Eigenvalues --- 0.01751 0.01827 0.01935 0.01992 0.02107 Eigenvalues --- 0.02126 0.02151 0.02177 0.02204 0.02209 Eigenvalues --- 0.02213 0.02235 0.02247 0.02251 0.02262 Eigenvalues --- 0.02279 0.02286 0.02309 0.02377 0.02469 Eigenvalues --- 0.02518 0.02872 0.03043 0.03882 0.04706 Eigenvalues --- 0.04820 0.05078 0.05215 0.05575 0.05635 Eigenvalues --- 0.05695 0.05782 0.06366 0.06688 0.06826 Eigenvalues --- 0.07951 0.08110 0.08267 0.09281 0.12108 Eigenvalues --- 0.13558 0.14717 0.15319 0.15775 0.15918 Eigenvalues --- 0.15966 0.15995 0.15998 0.16004 0.16008 Eigenvalues --- 0.16027 0.16057 0.16067 0.16353 0.16936 Eigenvalues --- 0.17523 0.19025 0.20293 0.21150 0.21969 Eigenvalues --- 0.22427 0.22747 0.23132 0.23484 0.23765 Eigenvalues --- 0.24169 0.24208 0.24606 0.24942 0.25092 Eigenvalues --- 0.25254 0.25851 0.26212 0.26840 0.27040 Eigenvalues --- 0.28032 0.28697 0.29517 0.30676 0.31460 Eigenvalues --- 0.32318 0.32866 0.33217 0.34004 0.34395 Eigenvalues --- 0.34533 0.34625 0.34738 0.34904 0.34968 Eigenvalues --- 0.35389 0.35483 0.35495 0.35554 0.35638 Eigenvalues --- 0.35651 0.35779 0.35886 0.36089 0.36298 Eigenvalues --- 0.36965 0.39499 0.41465 0.41918 0.42569 Eigenvalues --- 0.42915 0.43111 0.44611 0.45717 0.45957 Eigenvalues --- 0.46389 0.46848 0.47224 0.47540 0.47849 Eigenvalues --- 0.48001 0.48295 0.49720 0.50477 0.51317 Eigenvalues --- 0.52989 0.53496 0.54812 0.56162 0.61329 Eigenvalues --- 0.64272 0.65675 1.27713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.46101009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64056 0.35944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 -0.00000 0.00000 0.00000 1.90159 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 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-0.00000 0.00000 0.00311 D80 -3.13666 0.00000 -0.00000 0.00000 0.00000 -3.13666 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 -0.00000 0.00000 0.00000 3.13415 D84 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 -3.12280 -0.00000 -0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 -0.00000 -0.00001 -0.00001 3.13062 D88 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 0.00357 D89 -2.93453 -0.00000 -0.00000 0.00001 0.00000 -2.93453 D90 0.20895 0.00000 -0.00000 0.00001 0.00001 0.20895 D91 0.22281 0.00000 -0.00000 0.00001 0.00001 0.22282 D92 -2.91690 0.00000 -0.00000 0.00001 0.00001 -2.91689 D93 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.144391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719734 2.594763 2 9 0 -3.548503 -0.954827 1.778532 3 9 0 -6.994536 -0.945065 -1.382986 4 8 0 -0.814692 0.222574 -1.278033 5 7 0 -2.097937 2.014386 0.698568 6 7 0 1.549807 -1.063092 0.252817 7 7 0 -1.832668 2.723066 -0.422929 8 7 0 -3.638109 3.568454 0.633380 9 7 0 8.612137 1.019729 -1.665169 10 6 0 -1.509662 -0.228792 -0.144030 11 6 0 -0.881548 -1.592057 0.276928 12 6 0 -1.347326 0.810980 0.992385 13 6 0 -2.997374 -0.431839 -0.467393 14 6 0 -0.813236 -2.562915 -0.906235 15 6 0 0.483069 -1.423745 0.893565 16 6 0 -3.942579 -0.781196 0.494762 17 6 0 -3.470308 -0.266427 -1.769010 18 6 0 2.649738 -0.992366 1.080793 19 6 0 -5.287167 -0.959082 0.221190 20 6 0 -4.810822 -0.435685 -2.096702 21 6 0 -3.181636 2.524971 1.303399 22 6 0 2.404306 -1.311108 2.387666 23 6 0 -5.698479 -0.778903 -1.090268 24 6 0 3.943153 -0.575762 0.505418 25 6 0 -2.782834 3.642505 -0.414596 26 6 0 5.141580 -0.713985 1.215393 27 6 0 3.975152 -0.026218 -0.781523 28 6 0 6.343817 -0.303492 0.662324 29 6 0 5.172788 0.385665 -1.344621 30 6 0 6.363277 0.250401 -0.622598 31 6 0 7.607143 0.675856 -1.200127 32 1 0 -1.539516 -2.010875 1.044094 33 1 0 -0.290314 1.069770 1.080928 34 1 0 -1.705011 0.422723 1.945128 35 1 0 -0.146074 -2.170503 -1.674226 36 1 0 -1.805657 -2.709215 -1.339305 37 1 0 -0.434481 -3.531955 -0.572738 38 1 0 -0.993019 1.173769 -1.371716 39 1 0 -2.753567 -0.004800 -2.537706 40 1 0 -5.985370 -1.226400 1.003869 41 1 0 -5.166838 -0.304947 -3.111208 42 1 0 -3.589770 2.111655 2.214386 43 1 0 3.087509 -1.316068 3.223785 44 1 0 -2.853458 4.391697 -1.189581 45 1 0 5.144377 -1.157935 2.204997 46 1 0 3.046687 0.073359 -1.331458 47 1 0 7.268794 -0.414907 1.216609 48 1 0 5.191293 0.813152 -2.340752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606265 4.266449 6.290061 0.000000 5 N 5.064274 3.476592 6.088342 2.960450 0.000000 6 N 2.560556 5.322809 8.700321 3.096336 4.793287 7 N 5.959221 4.617079 6.404825 2.831950 1.352905 8 N 7.145817 4.666848 5.975215 4.777039 2.188951 9 N 9.352721 12.792150 15.732396 9.468391 11.012823 10 C 3.850651 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126265 6.367303 2.390661 3.829337 12 C 3.656314 2.929383 6.373152 2.405145 1.448424 13 C 5.007417 2.370958 4.132677 2.418572 2.855253 14 C 3.925552 4.156394 6.407277 2.810193 5.017722 15 C 1.747183 4.154109 7.831117 3.018342 4.303529 16 C 5.225521 1.354072 3.587092 3.732832 3.355521 17 C 6.241878 3.614563 3.609674 2.744536 3.629663 18 C 2.536185 6.237503 9.954119 4.363763 5.632679 19 C 6.530948 2.334156 2.342795 4.862819 4.386410 20 C 7.387512 4.108576 2.353183 4.131897 4.601753 21 C 5.927786 3.531195 5.813435 4.191330 1.341984 22 C 1.717087 5.994491 10.133610 5.113852 5.846551 23 C 7.486021 3.589340 1.339051 4.988947 4.895540 24 C 3.984184 7.608510 11.105652 5.143455 6.575784 25 C 7.091328 5.150875 6.302541 4.039187 2.087819 26 C 4.712210 8.711640 12.413311 6.524684 7.753819 27 C 4.967133 8.001349 11.024523 4.821932 6.575496 28 C 6.085796 9.976380 13.509499 7.435455 8.754260 29 C 6.286279 9.360124 12.239939 5.990071 7.725982 30 C 6.763712 10.269439 13.432740 7.207885 8.743526 31 C 8.195602 11.661045 14.692510 8.434385 9.979242 32 H 2.780061 2.385512 6.064974 3.302415 4.078474 33 H 3.339784 3.898902 7.421390 2.560745 2.075090 34 H 3.322133 2.307350 6.397364 3.349850 2.059537 35 H 4.385138 4.997593 6.963330 2.516115 5.191649 36 H 4.794223 3.979485 5.480749 3.095343 5.152743 37 H 3.836524 4.676238 7.098086 3.839074 5.928339 38 H 5.209755 4.580991 6.364573 0.972290 2.492701 39 H 6.446272 4.490478 4.494808 2.323297 3.870457 40 H 6.937740 2.571416 2.606653 5.834596 5.070310 41 H 8.340401 5.191427 2.595570 4.751840 5.414043 42 H 5.801132 3.097576 5.820400 4.844241 2.129021 43 H 2.454608 6.801170 11.090880 6.153127 6.660142 44 H 8.040637 6.154519 6.757734 4.641764 3.128502 45 H 4.447792 8.705705 12.659864 7.039021 8.048855 46 H 4.889545 7.363812 10.092869 3.864630 5.861377 47 H 6.789965 10.845331 14.507983 8.483654 9.690484 48 H 7.106667 9.822336 12.349214 6.127806 7.988322 6 7 8 9 10 6 N 0.000000 7 N 5.121793 0.000000 8 N 6.964950 2.256122 0.000000 9 N 7.608765 10.655442 12.721943 0.000000 10 C 3.195918 2.982547 4.421960 10.311328 0.000000 11 C 2.488347 4.473782 5.861448 10.036095 1.558917 12 C 3.528808 2.427909 3.602809 10.310046 1.548844 13 C 4.646938 3.363324 4.198165 11.761056 1.535929 14 C 3.029331 5.405037 6.924161 10.111824 2.552272 15 C 1.295592 4.928675 6.478723 8.865632 2.544699 16 C 5.504935 4.192104 4.362496 12.865828 2.575323 17 C 5.470285 3.664815 4.528349 12.151150 2.546784 18 C 1.378549 6.013118 7.780635 6.865787 4.402709 19 C 6.837838 5.089859 4.836101 14.165616 3.864745 20 C 6.809660 4.652809 4.986155 13.508525 3.841014 21 C 6.030297 2.199810 1.321419 12.254437 3.531821 22 C 2.312847 6.490451 7.962313 7.771449 4.785398 23 C 7.377147 5.258672 5.110343 14.434657 4.329455 24 C 2.455484 6.715966 8.640974 5.390403 5.502305 25 C 6.431163 1.322215 1.354708 11.759602 4.084252 26 C 3.734871 7.945914 9.785753 4.831994 6.806061 27 C 2.833243 6.435676 8.537293 4.834921 5.525452 28 C 4.871059 8.785939 10.706617 3.509047 7.895120 29 C 4.216242 7.442404 9.574682 3.511966 6.817193 30 C 5.065679 8.563145 10.612006 2.595417 7.902013 31 C 6.467326 9.690466 11.755193 1.159536 9.222248 32 H 3.326910 4.964705 5.975090 10.935297 2.142043 33 H 2.936140 2.715480 4.201363 9.316500 2.161850 34 H 3.957955 3.303872 3.918313 10.946880 2.197092 35 H 2.795686 5.325163 7.103167 9.321154 2.823316 36 H 4.062475 5.509098 6.830703 11.069852 2.769258 37 H 3.273258 6.411136 7.882497 10.185898 3.500098 38 H 3.756145 2.001382 4.092851 9.610872 1.934247 39 H 5.236986 3.572337 4.858636 11.445095 2.706872 40 H 7.574275 5.905843 5.351404 15.008533 4.727035 41 H 7.550150 5.245227 5.600196 13.917828 4.710083 42 H 6.351537 3.227485 2.150390 12.850283 3.920034 43 H 3.354874 7.336298 8.706474 7.738173 5.801580 44 H 7.157093 2.100975 2.148626 11.960610 4.924214 45 H 4.091569 8.405196 10.096573 5.634337 7.117406 46 H 2.458068 5.626231 7.795048 5.655193 4.718219 47 H 5.835740 9.765837 11.626171 3.488179 8.885228 48 H 4.848434 7.527406 9.715734 3.493030 7.128396 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532027 3.908092 3.082940 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863949 4.489797 17 C 3.555958 3.645979 1.394717 3.616389 4.904883 18 C 3.670942 4.385932 5.882257 4.290350 2.217115 19 C 4.451207 4.387506 2.448527 4.884611 5.827831 20 C 4.733974 4.805459 2.437880 4.682201 6.159808 21 C 4.826383 2.529662 3.451432 6.031450 5.402813 22 C 3.915480 4.530432 6.172732 4.771728 2.436427 23 C 5.072798 5.079145 2.793636 5.204053 6.524029 24 C 4.935869 5.490843 7.009849 5.344603 3.583562 25 C 5.611928 3.472436 4.080330 6.529032 6.168005 26 C 6.158717 6.669419 8.315885 6.586326 4.723247 27 C 5.211498 5.672427 6.991375 5.420245 4.117481 28 C 7.349478 7.778474 9.410131 7.667384 5.971332 29 C 6.572350 6.939335 8.257686 6.687211 5.502446 30 C 7.529361 7.897836 9.386763 7.713465 6.299076 31 C 8.909713 9.219972 10.687360 9.026561 7.716496 32 H 1.094018 2.828866 2.627413 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173568 2.617412 34 H 2.742321 1.089220 2.867183 4.223691 3.050069 35 H 2.163913 4.176489 3.550959 1.090368 2.747184 36 H 2.171227 4.247190 2.714196 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726993 38 H 3.221839 2.417876 2.722721 3.769854 3.749322 39 H 3.734435 3.886458 2.127910 3.601462 4.925732 40 H 5.168283 5.065818 3.424042 5.673248 6.472389 41 H 5.612471 5.716069 3.422344 5.377190 7.015081 42 H 4.980531 2.865937 3.743291 6.268893 5.552624 43 H 4.951116 5.401041 7.171642 5.816142 3.496374 44 H 6.468724 4.455439 4.879423 7.253235 7.020774 45 H 6.341742 6.891245 8.599825 6.866360 4.849568 46 H 4.559774 5.025105 6.126377 4.693587 3.710011 47 H 8.288351 8.705780 10.403382 8.627840 6.867910 48 H 7.036808 7.339165 8.491980 7.036337 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621683 6.789944 0.000000 19 C 1.383619 2.782380 7.983388 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487645 4.161121 6.813673 4.212252 4.793790 22 C 6.644310 7.271892 1.367388 7.998519 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888415 7.760678 1.475648 9.242647 9.133604 25 C 4.662732 4.193662 7.295961 5.277358 4.855291 26 C 9.112946 9.125327 2.510953 10.478896 10.492746 27 C 8.055394 7.514500 2.481610 9.363024 8.893295 28 C 10.298846 10.110876 3.780989 11.657795 11.491547 29 C 9.372023 8.678044 3.761301 10.661649 10.045532 30 C 10.417454 9.913665 4.270407 11.743409 11.291774 31 C 11.764002 11.132001 5.706262 13.075029 12.499809 32 H 2.754740 3.832051 4.311445 3.978483 4.800757 33 H 4.136267 4.474364 3.591144 5.461129 5.727017 34 H 2.925696 4.169655 4.659763 4.208704 5.169073 35 H 4.587825 3.832105 4.098134 5.611683 4.994792 36 H 3.412843 2.987127 5.353036 4.197502 3.843645 37 H 4.583993 4.616382 4.323897 5.549645 5.573303 38 H 4.000691 2.892916 4.896594 5.052336 4.206134 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638622 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383809 4.640795 7.060555 4.035270 5.154162 43 H 7.560146 8.308713 2.211072 8.903832 9.563801 44 H 5.548154 4.734380 8.026699 6.045167 5.287510 45 H 9.254168 9.528921 2.741253 10.620365 10.868866 46 H 7.274282 6.540499 2.666888 8.539893 7.911078 47 H 11.240557 11.147389 4.656993 12.607107 12.525797 48 H 9.695860 8.747326 4.628862 10.931719 10.082730 21 22 23 24 25 21 C 0.000000 22 C 6.862499 0.000000 23 C 4.793718 8.833708 0.000000 24 C 7.811142 2.540008 9.774894 0.000000 25 C 2.087925 7.700479 5.339136 7.992440 0.000000 26 C 8.931657 3.037013 11.082742 1.399785 9.188699 27 C 7.878775 3.763278 9.707781 1.399728 7.698346 28 C 9.957180 4.417220 12.178444 2.421144 10.001320 29 C 9.021366 4.947069 10.936424 2.420534 8.646610 30 C 9.999424 5.212815 12.114625 2.794989 9.757098 31 C 11.228741 6.624937 13.385364 4.230869 10.833729 32 H 4.830911 4.224760 4.834277 5.692924 5.969449 33 H 3.244510 3.825849 6.113913 4.578344 3.881779 34 H 2.647959 4.482019 5.158035 5.913670 4.134851 35 H 6.334696 4.872573 5.753848 4.900594 6.506168 36 H 6.022783 5.793859 4.352263 6.403392 6.492635 37 H 6.910362 4.664211 5.962953 5.391213 7.550671 38 H 3.711069 5.643526 5.102303 5.563298 3.195962 39 H 4.619207 7.250475 3.371472 7.377849 4.220342 40 H 4.692913 8.503455 2.160548 9.962297 5.997876 41 H 5.606980 9.411281 2.142773 9.805369 5.342057 42 H 1.080417 6.904657 4.870597 8.178491 3.147410 43 H 7.598924 1.079762 9.802714 2.944436 8.502128 44 H 3.131663 8.541824 5.902467 8.587350 1.080221 45 H 9.148725 2.750422 11.338870 2.161119 9.630533 46 H 7.193391 4.020110 8.789906 2.144556 6.896575 47 H 10.856423 5.083089 13.175901 3.404638 10.961690 48 H 9.290646 5.885381 11.076348 3.404059 8.677673 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718858 4.781644 6.787693 6.016375 6.916909 34 H 6.978569 6.316679 8.182701 7.624168 8.468776 35 H 6.199244 4.730685 7.145899 5.910408 7.024125 36 H 7.666258 6.397448 8.729716 7.633937 8.718054 37 H 6.498525 5.637255 7.608789 6.883677 7.779345 38 H 6.920264 5.145000 7.755565 6.216030 7.451770 39 H 8.770521 6.954157 9.648409 8.025149 9.319313 40 H 11.140751 10.190195 12.368398 11.516017 12.542544 41 H 11.187058 9.438279 12.113411 10.512166 11.808689 42 H 9.231397 8.412730 10.340115 9.613948 10.515507 43 H 2.935192 4.300479 4.264966 5.302322 5.289531 44 H 9.786343 8.143365 10.491149 8.971786 10.120276 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229715 3.324491 0.000000 34 H 9.832238 2.600318 1.779572 0.000000 35 H 8.272780 3.058828 4.255708 4.717503 0.000000 36 H 10.003943 2.497819 4.736509 4.539457 1.776682 37 H 9.097637 2.479704 4.891960 4.857301 1.774825 38 H 8.616273 4.034446 2.553444 3.474544 3.463089 39 H 10.468845 4.281069 4.507419 4.623640 3.497840 40 H 13.900813 4.514714 6.141010 4.682633 6.493143 41 H 12.953331 5.773577 6.576043 6.170923 5.545565 42 H 11.793696 4.750619 3.640969 2.545055 6.731806 43 H 6.630675 5.161703 4.657655 5.256102 5.930989 44 H 11.100980 6.907147 4.770756 5.186336 7.115285 45 H 4.585071 6.837371 5.980140 7.034211 6.637962 46 H 4.601957 5.569608 4.236510 5.782447 3.917413 47 H 2.672987 8.953391 7.704726 9.042209 8.149804 48 H 2.675109 8.045875 6.466975 8.128973 6.150929 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805639 0.000000 39 H 3.106213 4.656187 2.418281 0.000000 40 H 5.015896 6.213988 6.027253 4.947688 0.000000 41 H 4.496408 6.265190 4.757436 2.498574 4.295687 42 H 6.249205 7.040898 4.525800 5.268870 4.283324 43 H 6.834158 5.632775 6.630885 8.308572 9.340943 44 H 7.179363 8.307599 3.721487 4.599631 6.795816 45 H 7.954340 6.668991 7.476454 9.284421 11.194583 46 H 5.593569 5.068774 4.187093 5.924870 9.419192 47 H 9.702691 8.500482 8.802323 10.710312 13.280688 48 H 7.897295 7.324968 6.270151 7.989282 11.843313 41 42 43 44 45 41 H 0.000000 42 H 6.057149 0.000000 43 H 10.454126 7.573257 0.000000 44 H 5.576992 4.162660 9.346201 0.000000 45 H 11.632317 9.326073 2.300792 10.309555 0.000000 46 H 8.412646 7.795525 4.762606 7.312993 4.292191 47 H 13.167651 11.193190 4.724827 11.460941 2.458078 48 H 10.446752 9.977096 6.318509 8.879706 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832795 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0783508624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0361673316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1508 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 591. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000043 -0.000001370 -0.000000925 2 9 0.000000050 -0.000001005 -0.000000468 3 9 -0.000000004 0.000000727 -0.000000363 4 8 -0.000000027 0.000000686 0.000000164 5 7 -0.000000037 -0.000000369 0.000001269 6 7 0.000000139 -0.000000177 -0.000000673 7 7 0.000000076 0.000000325 0.000001560 8 7 0.000000051 -0.000000401 0.000002091 9 7 -0.000000010 0.000000891 0.000000502 10 6 0.000000020 0.000000024 -0.000000026 11 6 0.000000027 -0.000000199 -0.000000862 12 6 -0.000000028 -0.000000573 0.000000549 13 6 0.000000030 0.000000244 -0.000000219 14 6 -0.000000017 0.000000516 -0.000001327 15 6 -0.000000059 -0.000000545 -0.000000573 16 6 -0.000000032 -0.000000285 -0.000000240 17 6 0.000000009 0.000000932 -0.000000020 18 6 -0.000000027 -0.000000605 -0.000000548 19 6 0.000000044 -0.000000156 -0.000000380 20 6 -0.000000044 0.000001136 -0.000000114 21 6 -0.000000042 -0.000000774 0.000001502 22 6 0.000000002 -0.000001291 -0.000000644 23 6 -0.000000035 0.000000593 -0.000000343 24 6 0.000000038 -0.000000256 -0.000000295 25 6 -0.000000061 0.000000167 0.000002000 26 6 -0.000000019 -0.000000670 -0.000000384 27 6 -0.000000014 0.000000390 0.000000053 28 6 0.000000012 -0.000000382 -0.000000134 29 6 -0.000000043 0.000000749 0.000000144 30 6 -0.000000044 0.000000329 0.000000093 31 6 0.000000018 0.000000681 0.000000329 32 1 -0.000000002 -0.000000591 -0.000001005 33 1 0.000000003 -0.000000592 0.000000638 34 1 0.000000029 -0.000001083 0.000000303 35 1 -0.000000027 0.000000902 -0.000001125 36 1 -0.000000021 0.000000735 -0.000001409 37 1 -0.000000008 0.000000296 -0.000001857 38 1 -0.000000006 0.000000760 0.000000708 39 1 -0.000000050 0.000001377 0.000000084 40 1 0.000000000 -0.000000581 -0.000000554 41 1 -0.000000036 0.000001695 -0.000000049 42 1 0.000000053 -0.000001227 0.000001229 43 1 0.000000036 -0.000001769 -0.000000710 44 1 -0.000000009 0.000000648 0.000002474 45 1 0.000000028 -0.000001215 -0.000000660 46 1 -0.000000023 0.000000720 0.000000041 47 1 0.000000035 -0.000000664 -0.000000258 48 1 -0.000000019 0.000001257 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002474 RMS 0.000000700 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 0.000000030 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 25 26 34 64 74 DE= -3.64D-12 DEPred=-2.14D-11 R= 1.70D-01 Trust test= 1.70D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00178 0.00245 0.00269 0.00370 0.00463 Eigenvalues --- 0.00585 0.01025 0.01192 0.01501 0.01594 Eigenvalues --- 0.01738 0.01831 0.01920 0.01989 0.02107 Eigenvalues --- 0.02129 0.02150 0.02179 0.02203 0.02211 Eigenvalues --- 0.02213 0.02235 0.02238 0.02249 0.02264 Eigenvalues --- 0.02279 0.02285 0.02304 0.02357 0.02470 Eigenvalues --- 0.02519 0.02870 0.03069 0.03899 0.04726 Eigenvalues --- 0.04810 0.05086 0.05197 0.05598 0.05635 Eigenvalues --- 0.05695 0.05806 0.06361 0.06790 0.07077 Eigenvalues --- 0.08079 0.08094 0.08375 0.09253 0.12154 Eigenvalues --- 0.13512 0.14736 0.15321 0.15762 0.15916 Eigenvalues --- 0.15962 0.15989 0.15997 0.16004 0.16006 Eigenvalues --- 0.16023 0.16039 0.16070 0.16340 0.16959 Eigenvalues --- 0.17518 0.19042 0.20357 0.21193 0.21975 Eigenvalues --- 0.22427 0.22731 0.23098 0.23397 0.23794 Eigenvalues --- 0.24171 0.24195 0.24591 0.24937 0.25081 Eigenvalues --- 0.25259 0.25854 0.26195 0.26855 0.27104 Eigenvalues --- 0.28037 0.28604 0.29519 0.30930 0.31452 Eigenvalues --- 0.32366 0.32784 0.33135 0.34009 0.34364 Eigenvalues --- 0.34533 0.34646 0.34750 0.34887 0.34974 Eigenvalues --- 0.35359 0.35483 0.35489 0.35507 0.35638 Eigenvalues --- 0.35652 0.35772 0.35923 0.36084 0.36312 Eigenvalues --- 0.36908 0.39333 0.41445 0.41616 0.42348 Eigenvalues --- 0.43079 0.43190 0.44593 0.45598 0.45992 Eigenvalues --- 0.46389 0.46831 0.47178 0.47533 0.47864 Eigenvalues --- 0.48117 0.48386 0.49643 0.50500 0.51317 Eigenvalues --- 0.52949 0.53486 0.54799 0.56156 0.61318 Eigenvalues --- 0.64104 0.65530 1.27403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.27789202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78364859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07105 -0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 -0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 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 0.000039 0.000004 NO Predicted change in Energy=-1.247796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719671 2.594773 2 9 0 -3.548509 -0.954864 1.778519 3 9 0 -6.994525 -0.945088 -1.383018 4 8 0 -0.814691 0.222608 -1.278013 5 7 0 -2.097968 2.014387 0.698596 6 7 0 1.549817 -1.063086 0.252814 7 7 0 -1.832696 2.723082 -0.422891 8 7 0 -3.638160 3.568435 0.633406 9 7 0 8.612165 1.019643 -1.665200 10 6 0 -1.509665 -0.228777 -0.144019 11 6 0 -0.881540 -1.592040 0.276928 12 6 0 -1.347348 0.810986 0.992407 13 6 0 -2.997372 -0.431835 -0.467395 14 6 0 -0.813221 -2.562888 -0.906242 15 6 0 0.483075 -1.423721 0.893567 16 6 0 -3.942580 -0.781216 0.494749 17 6 0 -3.470302 -0.266407 -1.769011 18 6 0 2.649745 -0.992344 1.080794 19 6 0 -5.287164 -0.959112 0.221167 20 6 0 -4.810811 -0.435673 -2.096714 21 6 0 -3.181681 2.524952 1.303419 22 6 0 2.404307 -1.311054 2.387673 23 6 0 -5.698471 -0.778916 -1.090291 24 6 0 3.943164 -0.575760 0.505413 25 6 0 -2.782874 3.642507 -0.414560 26 6 0 5.141586 -0.713959 1.215401 27 6 0 3.975173 -0.026262 -0.781548 28 6 0 6.343827 -0.303488 0.662326 29 6 0 5.172813 0.385598 -1.344652 30 6 0 6.363296 0.250358 -0.622616 31 6 0 7.607168 0.675789 -1.200152 32 1 0 -1.539505 -2.010869 1.044092 33 1 0 -0.290339 1.069786 1.080961 34 1 0 -1.705036 0.422716 1.945144 35 1 0 -0.146061 -2.170465 -1.674229 36 1 0 -1.805640 -2.709192 -1.339313 37 1 0 -0.434458 -3.531928 -0.572753 38 1 0 -0.993024 1.173802 -1.371686 39 1 0 -2.753559 -0.004760 -2.537700 40 1 0 -5.985369 -1.226451 1.003837 41 1 0 -5.166823 -0.304922 -3.111220 42 1 0 -3.589820 2.111620 2.214397 43 1 0 3.087506 -1.315998 3.223795 44 1 0 -2.853499 4.391706 -1.189538 45 1 0 5.144376 -1.157874 2.205021 46 1 0 3.046711 0.073296 -1.331492 47 1 0 7.268801 -0.414885 1.216621 48 1 0 5.191325 0.813049 -2.340798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606243 4.266449 6.290062 0.000000 5 N 5.064238 3.476601 6.088339 2.960449 0.000000 6 N 2.560557 5.322820 8.700324 3.096343 4.793318 7 N 5.959183 4.617089 6.404826 2.831950 1.352905 8 N 7.145783 4.666857 5.975202 4.777035 2.188951 9 N 9.352721 12.792180 15.732405 9.468411 11.012902 10 C 3.850633 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126258 6.367303 2.390661 3.829337 12 C 3.656281 2.929387 6.373151 2.405145 1.448424 13 C 5.007407 2.370958 4.132677 2.418573 2.855252 14 C 3.925568 4.156379 6.407270 2.810196 5.017722 15 C 1.747183 4.154110 7.831119 3.018336 4.303531 16 C 5.225515 1.354072 3.587092 3.732832 3.355525 17 C 6.241871 3.614563 3.609674 2.744537 3.629657 18 C 2.536185 6.237514 9.954122 4.363759 5.632698 19 C 6.530945 2.334156 2.342795 4.862820 4.386412 20 C 7.387509 4.108576 2.353183 4.131898 4.601747 21 C 5.927754 3.531203 5.813424 4.191327 1.341984 22 C 1.717087 5.994494 10.133611 5.113836 5.846539 23 C 7.486020 3.589340 1.339051 4.988948 4.895537 24 C 3.984184 7.608527 11.105657 5.143461 6.575824 25 C 7.091291 5.150885 6.302535 4.039184 2.087819 26 C 4.712210 8.711652 12.413315 6.524685 7.753845 27 C 4.967134 8.001377 11.024531 4.821951 6.575570 28 C 6.085795 9.976397 13.509505 7.435461 8.754300 29 C 6.286280 9.360155 12.239947 5.990093 7.726065 30 C 6.763712 10.269464 13.432747 7.207900 8.743592 31 C 8.195602 11.661073 14.692519 8.434402 9.979316 32 H 2.780064 2.385503 6.064981 3.302415 4.078472 33 H 3.339742 3.898905 7.421389 2.560745 2.075089 34 H 3.322104 2.307354 6.397362 3.349850 2.059538 35 H 4.385151 4.997580 6.963318 2.516118 5.191650 36 H 4.794236 3.979464 5.480739 3.095349 5.152740 37 H 3.836554 4.676222 7.098080 3.839076 5.928339 38 H 5.209724 4.580995 6.364576 0.972290 2.492700 39 H 6.446264 4.490478 4.494808 2.323298 3.870448 40 H 6.937739 2.571416 2.606653 5.834597 5.070315 41 H 8.340398 5.191427 2.595570 4.751841 5.414034 42 H 5.801104 3.097583 5.820384 4.844238 2.129021 43 H 2.454607 6.801172 11.090882 6.153107 6.660123 44 H 8.040599 6.154528 6.757729 4.641762 3.128502 45 H 4.447790 8.705709 12.659867 7.039016 8.048858 46 H 4.889547 7.363845 10.092878 3.864658 5.861469 47 H 6.789964 10.845344 14.507987 8.483657 9.690515 48 H 7.106668 9.822372 12.349224 6.127835 7.988425 6 7 8 9 10 6 N 0.000000 7 N 5.121820 0.000000 8 N 6.964980 2.256122 0.000000 9 N 7.608765 10.655522 12.722044 0.000000 10 C 3.195931 2.982548 4.421957 10.311353 0.000000 11 C 2.488347 4.473782 5.861445 10.036094 1.558918 12 C 3.528839 2.427909 3.602809 10.310107 1.548845 13 C 4.646946 3.363325 4.198158 11.761075 1.535929 14 C 3.029318 5.405038 6.924155 10.111798 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504944 4.192110 4.362495 12.865850 2.575323 17 C 5.470289 3.664811 4.528332 12.151161 2.546785 18 C 1.378549 6.013130 7.780656 6.865787 4.402714 19 C 6.837844 5.089864 4.836097 14.165635 3.864744 20 C 6.809664 4.652805 4.986135 13.508533 3.841014 21 C 6.030328 2.199810 1.321419 12.254529 3.531818 22 C 2.312847 6.490432 7.962304 7.771450 4.785391 23 C 7.377151 5.258672 5.110330 14.434668 4.329455 24 C 2.455485 6.716001 8.641020 5.390403 5.502318 25 C 6.431190 1.322215 1.354708 11.759696 4.084250 26 C 3.734872 7.945933 9.785784 4.831993 6.806068 27 C 2.833242 6.435749 8.537376 4.834921 5.525478 28 C 4.871060 8.785974 10.706666 3.509047 7.895132 29 C 4.216241 7.442488 9.574780 3.511966 6.817220 30 C 5.065679 8.563209 10.612086 2.595417 7.902034 31 C 6.467326 9.690540 11.755285 1.159536 9.222272 32 H 3.326909 4.964705 5.975086 10.935295 2.142043 33 H 2.936178 2.715478 4.201364 9.316571 2.161850 34 H 3.957986 3.303872 3.918313 10.946942 2.197093 35 H 2.795673 5.325166 7.103162 9.321127 2.823315 36 H 4.062465 5.509098 6.830692 11.069828 2.769257 37 H 3.273238 6.411137 7.882492 10.185854 3.500098 38 H 3.756156 2.001382 4.092848 9.610910 1.934247 39 H 5.236990 3.572329 4.858617 11.445101 2.706873 40 H 7.574282 5.905850 5.351405 15.008555 4.727035 41 H 7.550152 5.245220 5.600172 13.917829 4.710083 42 H 6.351570 3.227485 2.150391 12.850375 3.920030 43 H 3.354874 7.336271 8.706457 7.738174 5.801569 44 H 7.157117 2.100975 2.148626 11.960707 4.924213 45 H 4.091571 8.405193 10.096580 5.634337 7.117406 46 H 2.458065 5.626325 7.795147 5.655193 4.718252 47 H 5.835741 9.765863 11.626211 3.488178 8.885237 48 H 4.848432 7.527514 9.715856 3.493030 7.128430 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863938 4.489798 17 C 3.555961 3.645976 1.394717 3.616390 4.904884 18 C 3.670941 4.385950 5.882261 4.290344 2.217115 19 C 4.451206 4.387506 2.448527 4.884600 5.827833 20 C 4.733977 4.805456 2.437880 4.682200 6.159809 21 C 4.826382 2.529662 3.451426 6.031444 5.402817 22 C 3.915480 4.530423 6.172728 4.771734 2.436427 23 C 5.072798 5.079143 2.793636 5.204046 6.524031 24 C 4.935869 5.490878 7.009858 5.344590 3.583562 25 C 5.611926 3.472435 4.080326 6.529029 6.168005 26 C 6.158718 6.669441 8.315891 6.586322 4.723247 27 C 5.211496 5.672489 6.991392 5.420216 4.117481 28 C 7.349478 7.778507 9.410141 7.667375 5.971332 29 C 6.572349 6.939402 8.257706 6.687181 5.502445 30 C 7.529360 7.897888 9.386778 7.713443 6.299076 31 C 8.909713 9.220029 10.687377 9.026537 7.716496 32 H 1.094018 2.828862 2.627417 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173572 2.617415 34 H 2.742322 1.089221 2.867182 4.223691 3.050077 35 H 2.163913 4.176493 3.550952 1.090368 2.747184 36 H 2.171226 4.247188 2.714189 1.092635 3.446216 37 H 2.164487 4.705740 4.023705 1.092572 2.726994 38 H 3.221839 2.417875 2.722723 3.769857 3.749315 39 H 3.734440 3.886455 2.127910 3.601470 4.925732 40 H 5.168281 5.065819 3.424042 5.673234 6.472391 41 H 5.612475 5.716065 3.422344 5.377192 7.015082 42 H 4.980529 2.865937 3.743283 6.268885 5.552630 43 H 4.951116 5.401026 7.171637 5.816151 3.496374 44 H 6.468723 4.455439 4.879420 7.253232 7.020772 45 H 6.341743 6.891250 8.599826 6.866367 4.849569 46 H 4.559772 5.025181 6.126399 4.693547 3.710011 47 H 8.288352 8.705805 10.403389 8.627835 6.867910 48 H 7.036806 7.339245 8.492005 7.036297 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621689 6.789944 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487644 4.161107 6.813697 4.212247 4.793774 22 C 6.644310 7.271887 1.367388 7.998521 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888427 7.760682 1.475648 9.242657 9.133607 25 C 4.662734 4.193650 7.295977 5.277359 4.855279 26 C 9.112954 9.125329 2.510954 10.478904 10.492748 27 C 8.055414 7.514509 2.481610 9.363041 8.893301 28 C 10.298858 10.110880 3.780989 11.657805 11.491551 29 C 9.372046 8.678054 3.761301 10.661668 10.045539 30 C 10.417473 9.913673 4.270407 11.743424 11.291780 31 C 11.764023 11.132011 5.706262 13.075047 12.499815 32 H 2.754740 3.832059 4.311445 3.978485 4.800765 33 H 4.136268 4.474362 3.591166 5.461129 5.727014 34 H 2.925697 4.169653 4.659786 4.208704 5.169071 35 H 4.587814 3.832101 4.098128 5.611670 4.994786 36 H 3.412827 2.987129 5.353031 4.197486 3.843644 37 H 4.583982 4.616385 4.323888 5.549635 5.573304 38 H 4.000695 2.892917 4.896592 5.052340 4.206135 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383804 4.640780 7.060583 4.035262 5.154144 43 H 7.560145 8.308707 2.211072 8.903833 9.563797 44 H 5.548157 4.734369 8.026711 6.045169 5.287498 45 H 9.254171 9.528920 2.741254 10.620368 10.868867 46 H 7.274307 6.540510 2.666888 8.539912 7.911086 47 H 11.240567 11.147393 4.656993 12.607116 12.525799 48 H 9.695888 8.747339 4.628862 10.931741 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862493 0.000000 23 C 4.793706 8.833709 0.000000 24 C 7.811188 2.540008 9.774900 0.000000 25 C 2.087925 7.700463 5.339130 7.992479 0.000000 26 C 8.931689 3.037012 11.082747 1.399785 9.188724 27 C 7.878854 3.763279 9.707791 1.399728 7.698425 28 C 9.957228 4.417220 12.178450 2.421144 10.001362 29 C 9.021457 4.947070 10.936435 2.420534 8.646704 30 C 9.999500 5.212816 12.114634 2.794989 9.757172 31 C 11.228826 6.624938 13.385375 4.230869 10.833815 32 H 4.830907 4.224761 4.834283 5.692923 5.969447 33 H 3.244511 3.825835 6.113912 4.578387 3.881779 34 H 2.647959 4.482018 5.158034 5.913708 4.134851 35 H 6.334692 4.872578 5.753838 4.900580 6.506166 36 H 6.022772 5.793864 4.352253 6.403381 6.492630 37 H 6.910358 4.664224 5.962948 5.391191 7.550669 38 H 3.711066 5.643505 5.102305 5.563311 3.195960 39 H 4.619192 7.250468 3.371472 7.377850 4.220325 40 H 4.692914 8.503460 2.160548 9.962309 5.997881 41 H 5.606961 9.411277 2.142773 9.805369 5.342040 42 H 1.080417 6.904657 4.870582 8.178539 3.147411 43 H 7.598911 1.079762 9.802714 2.944436 8.502104 44 H 3.131663 8.541805 5.902462 8.587387 1.080221 45 H 9.148734 2.750419 11.338873 2.161119 9.630533 46 H 7.193486 4.020112 8.789918 2.144556 6.896673 47 H 10.856461 5.083088 13.175906 3.404638 10.961722 48 H 9.290758 5.885383 11.076362 3.404059 8.677793 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138672 8.075136 7.516939 8.387213 33 H 5.718884 4.781721 6.787732 6.016456 6.916972 34 H 6.978595 6.316740 8.182737 7.624234 8.468830 35 H 6.199241 4.730651 7.145890 5.910373 7.024102 36 H 7.666255 6.397422 8.729707 7.633909 8.718034 37 H 6.498516 5.637209 7.608771 6.883628 7.779308 38 H 6.920268 5.145037 7.755578 6.216072 7.451799 39 H 8.770521 6.954162 9.648411 8.025155 9.319318 40 H 11.140760 10.190214 12.368410 11.516038 12.542562 41 H 11.187058 9.438280 12.113411 10.512167 11.808689 42 H 9.231433 8.412809 10.340166 9.614038 10.515583 43 H 2.935190 4.300481 4.264965 5.302324 5.289532 44 H 9.786365 8.143443 10.491190 8.971881 10.120350 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229783 3.324486 0.000000 34 H 9.832297 2.600314 1.779572 0.000000 35 H 8.272755 3.058828 4.255716 4.717505 0.000000 36 H 10.003920 2.497819 4.736511 4.539452 1.776682 37 H 9.097596 2.479704 4.891963 4.857301 1.774825 38 H 8.616307 4.034446 2.553441 3.474543 3.463092 39 H 10.468851 4.281078 4.507417 4.623638 3.497842 40 H 13.900833 4.514714 6.141011 4.682635 6.493129 41 H 12.953332 5.773587 6.576040 6.170919 5.545561 42 H 11.793782 4.750613 3.640971 2.545056 6.731801 43 H 6.630676 5.161704 4.657633 5.256095 5.930996 44 H 11.101067 6.907145 4.770756 5.186336 7.115282 45 H 4.585070 6.837370 5.980143 7.034219 6.637971 46 H 4.601957 5.569607 4.236606 5.782520 3.917363 47 H 2.672986 8.953390 7.704755 9.042238 8.149801 48 H 2.675109 8.045873 6.467070 8.129050 6.150883 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967245 4.805641 0.000000 39 H 3.106225 4.656195 2.418280 0.000000 40 H 5.015875 6.213974 6.027257 4.947688 0.000000 41 H 4.496412 6.265194 4.757436 2.498573 4.295687 42 H 6.249191 7.040891 4.525798 5.268855 4.283320 43 H 6.834166 5.632792 6.630859 8.308563 9.340948 44 H 7.179359 8.307596 3.721485 4.599614 6.795822 45 H 7.954346 6.668999 7.476445 9.284420 11.194587 46 H 5.593534 5.068714 4.187146 5.924877 9.419214 47 H 9.702686 8.500471 8.802330 10.710314 13.280698 48 H 7.897258 7.324906 6.270208 7.989291 11.843338 41 42 43 44 45 41 H 0.000000 42 H 6.057129 0.000000 43 H 10.454121 7.573252 0.000000 44 H 5.576975 4.162660 9.346173 0.000000 45 H 11.632316 9.326086 2.300786 10.309553 0.000000 46 H 8.412647 7.795617 4.762609 7.313091 4.292191 47 H 13.167652 11.193232 4.724825 11.460972 2.458078 48 H 10.446753 9.977205 6.318512 8.879830 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832807 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0777049430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0355214042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2751. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3337 2795. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000064 -0.000001508 -0.000000878 2 9 0.000000008 -0.000000963 -0.000000395 3 9 -0.000000036 0.000000745 -0.000000383 4 8 0.000000002 0.000000681 0.000000204 5 7 0.000000071 -0.000000345 0.000001072 6 7 -0.000000081 -0.000000126 -0.000000432 7 7 -0.000000078 0.000000165 0.000001613 8 7 -0.000000000 -0.000000232 0.000002075 9 7 -0.000000042 0.000000926 0.000000516 10 6 -0.000000052 0.000000061 -0.000000098 11 6 -0.000000023 -0.000000161 -0.000000757 12 6 0.000000029 -0.000000512 0.000000486 13 6 -0.000000033 0.000000236 -0.000000100 14 6 0.000000006 0.000000465 -0.000001329 15 6 0.000000032 -0.000000515 -0.000000853 16 6 0.000000047 -0.000000304 -0.000000398 17 6 -0.000000020 0.000000968 -0.000000028 18 6 0.000000092 -0.000000617 -0.000000462 19 6 -0.000000024 -0.000000122 -0.000000404 20 6 -0.000000011 0.000001129 -0.000000136 21 6 0.000000001 -0.000000757 0.000001439 22 6 0.000000064 -0.000001285 -0.000000764 23 6 0.000000004 0.000000557 -0.000000271 24 6 -0.000000047 -0.000000308 -0.000000322 25 6 -0.000000004 0.000000145 0.000002103 26 6 -0.000000010 -0.000000687 -0.000000411 27 6 -0.000000015 0.000000422 -0.000000017 28 6 0.000000022 -0.000000397 -0.000000146 29 6 -0.000000090 0.000000740 0.000000210 30 6 -0.000000027 0.000000324 0.000000150 31 6 0.000000100 0.000000677 0.000000271 32 1 0.000000043 -0.000000591 -0.000001059 33 1 0.000000018 -0.000000621 0.000000664 34 1 0.000000006 -0.000001083 0.000000331 35 1 -0.000000008 0.000000897 -0.000001127 36 1 -0.000000002 0.000000710 -0.000001394 37 1 -0.000000001 0.000000305 -0.000001883 38 1 -0.000000043 0.000000723 0.000000691 39 1 0.000000000 0.000001364 0.000000087 40 1 0.000000021 -0.000000555 -0.000000525 41 1 -0.000000039 0.000001670 -0.000000045 42 1 0.000000006 -0.000001227 0.000001295 43 1 0.000000029 -0.000001769 -0.000000694 44 1 -0.000000025 0.000000627 0.000002515 45 1 0.000000046 -0.000001216 -0.000000646 46 1 0.000000005 0.000000737 0.000000080 47 1 0.000000021 -0.000000691 -0.000000270 48 1 -0.000000029 0.000001319 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002515 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000041 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 26 34 64 75 DE= 3.50D-11 DEPred=-1.25D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00154 0.00227 0.00246 0.00380 0.00467 Eigenvalues --- 0.00585 0.01053 0.01215 0.01503 0.01600 Eigenvalues --- 0.01716 0.01833 0.01916 0.01986 0.02107 Eigenvalues --- 0.02133 0.02151 0.02175 0.02202 0.02210 Eigenvalues --- 0.02211 0.02216 0.02238 0.02248 0.02267 Eigenvalues --- 0.02279 0.02287 0.02301 0.02378 0.02469 Eigenvalues --- 0.02520 0.02862 0.03130 0.03894 0.04731 Eigenvalues --- 0.04812 0.05072 0.05229 0.05630 0.05642 Eigenvalues --- 0.05691 0.05823 0.06376 0.06801 0.07013 Eigenvalues --- 0.08069 0.08103 0.08597 0.09263 0.11906 Eigenvalues --- 0.13416 0.14703 0.15317 0.15761 0.15941 Eigenvalues --- 0.15966 0.15993 0.15996 0.16004 0.16008 Eigenvalues --- 0.16028 0.16046 0.16077 0.16362 0.16984 Eigenvalues --- 0.17536 0.19039 0.20467 0.20892 0.21975 Eigenvalues --- 0.22415 0.22765 0.23119 0.23461 0.23787 Eigenvalues --- 0.24144 0.24185 0.24605 0.24935 0.25120 Eigenvalues --- 0.25289 0.25855 0.26300 0.26756 0.27104 Eigenvalues --- 0.28101 0.28696 0.29527 0.30921 0.31454 Eigenvalues --- 0.32275 0.32879 0.33199 0.34025 0.34358 Eigenvalues --- 0.34530 0.34655 0.34764 0.34925 0.34996 Eigenvalues --- 0.35363 0.35481 0.35494 0.35525 0.35632 Eigenvalues --- 0.35650 0.35757 0.36067 0.36107 0.36325 Eigenvalues --- 0.36994 0.39551 0.41486 0.42060 0.42494 Eigenvalues --- 0.42743 0.43124 0.44667 0.45783 0.46045 Eigenvalues --- 0.46347 0.46876 0.47204 0.47535 0.47877 Eigenvalues --- 0.48237 0.48969 0.49606 0.50796 0.51376 Eigenvalues --- 0.52946 0.53503 0.55045 0.56202 0.61294 Eigenvalues --- 0.64240 0.65796 1.27557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.67913812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53574315D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 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2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 -0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.09243 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 0.000419 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-3.219936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749461 -1.719760 2.594764 2 9 0 -3.548497 -0.954812 1.778541 3 9 0 -6.994543 -0.945047 -1.382963 4 8 0 -0.814691 0.222550 -1.278043 5 7 0 -2.097918 2.014387 0.698547 6 7 0 1.549802 -1.063097 0.252821 7 7 0 -1.832643 2.723059 -0.422954 8 7 0 -3.638091 3.568453 0.633338 9 7 0 8.612120 1.019779 -1.665152 10 6 0 -1.509659 -0.228803 -0.144033 11 6 0 -0.881551 -1.592068 0.276934 12 6 0 -1.347314 0.810979 0.992373 13 6 0 -2.997373 -0.431843 -0.467390 14 6 0 -0.813244 -2.562935 -0.906222 15 6 0 0.483067 -1.423758 0.893569 16 6 0 -3.942578 -0.781187 0.494771 17 6 0 -3.470312 -0.266436 -1.769005 18 6 0 2.649736 -0.992376 1.080795 19 6 0 -5.287167 -0.959066 0.221206 20 6 0 -4.810828 -0.435687 -2.096692 21 6 0 -3.181622 2.524975 1.303367 22 6 0 2.404308 -1.311129 2.387666 23 6 0 -5.698484 -0.778892 -1.090252 24 6 0 3.943147 -0.575761 0.505421 25 6 0 -2.782809 3.642496 -0.414634 26 6 0 5.141582 -0.714031 1.215374 27 6 0 3.975135 -0.026159 -0.781495 28 6 0 6.343816 -0.303526 0.662309 29 6 0 5.172768 0.385738 -1.344589 30 6 0 6.363265 0.250427 -0.622588 31 6 0 7.607129 0.675895 -1.200114 32 1 0 -1.539521 -2.010878 1.044104 33 1 0 -0.290300 1.069763 1.080911 34 1 0 -1.704998 0.422731 1.945120 35 1 0 -0.146077 -2.170533 -1.674213 36 1 0 -1.805665 -2.709231 -1.339292 37 1 0 -0.434497 -3.531975 -0.572716 38 1 0 -0.993010 1.173746 -1.371731 39 1 0 -2.753570 -0.004819 -2.537705 40 1 0 -5.985370 -1.226374 1.003889 41 1 0 -5.166847 -0.304953 -3.111197 42 1 0 -3.589762 2.111666 2.214354 43 1 0 3.087513 -1.316090 3.223784 44 1 0 -2.853428 4.391683 -1.189624 45 1 0 5.144387 -1.158030 2.204956 46 1 0 3.046664 0.073452 -1.331413 47 1 0 7.268800 -0.414978 1.216576 48 1 0 5.191265 0.813270 -2.340701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441150 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606276 4.266449 6.290060 0.000000 5 N 5.064293 3.476595 6.088339 2.960449 0.000000 6 N 2.560557 5.322801 8.700320 3.096331 4.793271 7 N 5.959238 4.617085 6.404829 2.831951 1.352905 8 N 7.145838 4.666845 5.975193 4.777031 2.188951 9 N 9.352720 12.792133 15.732391 9.468379 11.012776 10 C 3.850661 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367304 2.390662 3.829337 12 C 3.656332 2.929384 6.373150 2.405145 1.448424 13 C 5.007423 2.370958 4.132677 2.418572 2.855253 14 C 3.925544 4.156395 6.407285 2.810192 5.017723 15 C 1.747182 4.154106 7.831118 3.018345 4.303528 16 C 5.225525 1.354072 3.587092 3.732832 3.355522 17 C 6.241884 3.614563 3.609674 2.744535 3.629660 18 C 2.536185 6.237496 9.954118 4.363762 5.632668 19 C 6.530951 2.334156 2.342795 4.862819 4.386409 20 C 7.387517 4.108576 2.353183 4.131896 4.601750 21 C 5.927807 3.531191 5.813415 4.191324 1.341984 22 C 1.717087 5.994488 10.133611 5.113859 5.846556 23 C 7.486025 3.589340 1.339051 4.988946 4.895537 24 C 3.984184 7.608499 11.105649 5.143450 6.575761 25 C 7.091347 5.150878 6.302533 4.039183 2.087819 26 C 4.712211 8.711636 12.413309 6.524684 7.753820 27 C 4.967131 8.001327 11.024517 4.821914 6.575434 28 C 6.085796 9.976373 13.509497 7.435453 8.754251 29 C 6.286276 9.360101 12.239932 5.990053 7.725916 30 C 6.763711 10.269423 13.432735 7.207875 8.743487 31 C 8.195601 11.661029 14.692505 8.434373 9.979199 32 H 2.780060 2.385510 6.064975 3.302415 4.078477 33 H 3.339805 3.898902 7.421388 2.560746 2.075090 34 H 3.322150 2.307350 6.397362 3.349851 2.059538 35 H 4.385129 4.997595 6.963342 2.516117 5.191650 36 H 4.794217 3.979489 5.480758 3.095338 5.152743 37 H 3.836510 4.676236 7.098092 3.839074 5.928339 38 H 5.209767 4.580993 6.364575 0.972290 2.492700 39 H 6.446278 4.490477 4.494809 2.323294 3.870453 40 H 6.937742 2.571416 2.606653 5.834596 5.070310 41 H 8.340406 5.191427 2.595570 4.751839 5.414038 42 H 5.801154 3.097567 5.820371 4.844235 2.129021 43 H 2.454609 6.801168 11.090881 6.153134 6.660149 44 H 8.040656 6.154522 6.757729 4.641760 3.128502 45 H 4.447793 8.705708 12.659863 7.039027 8.048880 46 H 4.889542 7.363783 10.092861 3.864601 5.861287 47 H 6.789966 10.845329 14.507982 8.483655 9.690489 48 H 7.106664 9.822307 12.349205 6.127781 7.988235 6 7 8 9 10 6 N 0.000000 7 N 5.121775 0.000000 8 N 6.964933 2.256122 0.000000 9 N 7.608767 10.655388 12.721889 0.000000 10 C 3.195911 2.982550 4.421954 10.311313 0.000000 11 C 2.488347 4.473783 5.861443 10.036097 1.558917 12 C 3.528793 2.427909 3.602809 10.310013 1.548845 13 C 4.646934 3.363329 4.198153 11.761045 1.535929 14 C 3.029337 5.405039 6.924155 10.111840 2.552273 15 C 1.295592 4.928674 6.478721 8.865632 2.544699 16 C 5.504930 4.192110 4.362486 12.865815 2.575323 17 C 5.470283 3.664818 4.528331 12.151144 2.546784 18 C 1.378549 6.013105 7.780625 6.865787 4.402705 19 C 6.837834 5.089865 4.836086 14.165605 3.864745 20 C 6.809660 4.652812 4.986132 13.508521 3.841014 21 C 6.030281 2.199811 1.321419 12.254390 3.531815 22 C 2.312848 6.490455 7.962322 7.771448 4.785402 23 C 7.377145 5.258676 5.110322 14.434650 4.329455 24 C 2.455484 6.715939 8.640951 5.390403 5.502297 25 C 6.431145 1.322215 1.354708 11.759543 4.084250 26 C 3.734867 7.945911 9.785759 4.831994 6.806059 27 C 2.833248 6.435607 8.537224 4.834921 5.525432 28 C 4.871057 8.785925 10.706611 3.509048 7.895115 29 C 4.216245 7.442329 9.574607 3.511967 6.817172 30 C 5.065679 8.563099 10.611963 2.595418 7.902001 31 C 6.467327 9.690415 11.755144 1.159536 9.222235 32 H 3.326911 4.964709 5.975086 10.935299 2.142044 33 H 2.936121 2.715477 4.201365 9.316461 2.161850 34 H 3.957940 3.303872 3.918314 10.946847 2.197092 35 H 2.795690 5.325166 7.103162 9.321169 2.823318 36 H 4.062479 5.509099 6.830693 11.069867 2.769257 37 H 3.273272 6.411137 7.882491 10.185929 3.500098 38 H 3.756133 2.001382 4.092845 9.610844 1.934248 39 H 5.236985 3.572338 4.858618 11.445089 2.706871 40 H 7.574271 5.905848 5.351392 15.008521 4.727035 41 H 7.550151 5.245229 5.600171 13.917827 4.710083 42 H 6.351524 3.227486 2.150390 12.850242 3.920027 43 H 3.354874 7.336303 8.706487 7.738169 5.801584 44 H 7.157075 2.100975 2.148626 11.960546 4.924213 45 H 4.091562 8.405218 10.096610 5.634338 7.117411 46 H 2.458076 5.626130 7.794948 5.655194 4.718189 47 H 5.835736 9.765838 11.626184 3.488179 8.885227 48 H 4.848439 7.527305 9.715630 3.493031 7.128369 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532027 3.908092 3.082944 0.000000 15 C 1.506901 2.890346 3.866467 2.493470 0.000000 16 C 3.174093 3.085125 1.393272 3.863953 4.489796 17 C 3.555960 3.645977 1.394717 3.616394 4.904885 18 C 3.670941 4.385921 5.882254 4.290352 2.217115 19 C 4.451208 4.387505 2.448527 4.884616 5.827831 20 C 4.733976 4.805457 2.437880 4.682208 6.159810 21 C 4.826379 2.529662 3.451420 6.031444 5.402811 22 C 3.915481 4.530436 6.172734 4.771725 2.436428 23 C 5.072799 5.079143 2.793635 5.204060 6.524030 24 C 4.935869 5.490824 7.009843 5.344610 3.583562 25 C 5.611926 3.472435 4.080327 6.529029 6.168004 26 C 6.158713 6.669419 8.315883 6.586317 4.723244 27 C 5.211501 5.672378 6.991360 5.420274 4.117483 28 C 7.349475 7.778466 9.410128 7.667381 5.971330 29 C 6.572354 6.939286 8.257671 6.687240 5.502447 30 C 7.529362 7.897806 9.386753 7.713478 6.299076 31 C 8.909715 9.219940 10.687349 9.026576 7.716496 32 H 1.094018 2.828868 2.627412 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173567 2.617411 34 H 2.742321 1.089221 2.867182 4.223692 3.050067 35 H 2.163913 4.176489 3.550965 1.090368 2.747181 36 H 2.171227 4.247190 2.714199 1.092635 3.446216 37 H 2.164487 4.705739 4.023710 1.092572 2.726994 38 H 3.221839 2.417875 2.722723 3.769854 3.749322 39 H 3.734436 3.886455 2.127909 3.601466 4.925734 40 H 5.168284 5.065817 3.424042 5.673253 6.472388 41 H 5.612473 5.716067 3.422344 5.377198 7.015084 42 H 4.980526 2.865938 3.743276 6.268886 5.552623 43 H 4.951117 5.401047 7.171645 5.816139 3.496374 44 H 6.468722 4.455439 4.879421 7.253232 7.020773 45 H 6.341734 6.891264 8.599827 6.866335 4.849562 46 H 4.559782 5.025034 6.126357 4.693636 3.710016 47 H 8.288347 8.705783 10.403381 8.627829 6.867907 48 H 7.036815 7.339100 8.491961 7.036379 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621678 6.789943 0.000000 19 C 1.383619 2.782381 7.983385 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487634 4.161104 6.813664 4.212236 4.793770 22 C 6.644310 7.271895 1.367388 7.998518 8.540143 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888407 7.760675 1.475648 9.242641 9.133602 25 C 4.662731 4.193654 7.295950 5.277355 4.855282 26 C 9.112943 9.125326 2.510953 10.478894 10.492745 27 C 8.055377 7.514492 2.481610 9.363011 8.893290 28 C 10.298841 10.110874 3.780989 11.657791 11.491546 29 C 9.372006 8.678035 3.761300 10.661635 10.045526 30 C 10.417443 9.913660 4.270407 11.743400 11.291770 31 C 11.763989 11.131995 5.706262 13.075019 12.499804 32 H 2.754739 3.832051 4.311445 3.978483 4.800757 33 H 4.136267 4.474363 3.591132 5.461128 5.727015 34 H 2.925695 4.169653 4.659752 4.208703 5.169071 35 H 4.587831 3.832115 4.098133 5.611691 4.994805 36 H 3.412849 2.987131 5.353037 4.197510 3.843652 37 H 4.583993 4.616386 4.323905 5.549648 5.573309 38 H 4.000693 2.892918 4.896587 5.052338 4.206135 39 H 3.348493 1.083080 6.577578 3.865397 2.147661 40 H 2.151834 3.864705 8.638617 1.082374 3.408568 41 H 3.837791 2.163607 8.896309 3.398124 1.083080 42 H 3.383791 4.640775 7.060549 4.035247 5.154137 43 H 7.560146 8.308717 2.211072 8.903832 9.563804 44 H 5.548155 4.734375 8.026687 6.045167 5.287503 45 H 9.254170 9.528921 2.741252 10.620366 10.868866 46 H 7.274260 6.540488 2.666888 8.539875 7.911071 47 H 11.240556 11.147389 4.656993 12.607106 12.525796 48 H 9.695838 8.747314 4.628862 10.931701 10.082722 21 22 23 24 25 21 C 0.000000 22 C 6.862508 0.000000 23 C 4.793698 8.833710 0.000000 24 C 7.811121 2.540007 9.774890 0.000000 25 C 2.087925 7.700485 5.339129 7.992414 0.000000 26 C 8.931664 3.037015 11.082740 1.399785 9.188701 27 C 7.878712 3.763274 9.707772 1.399728 7.698275 28 C 9.957175 4.417221 12.178441 2.421144 10.001309 29 C 9.021299 4.947065 10.936415 2.420534 8.646531 30 C 9.999387 5.212814 12.114619 2.794989 9.757051 31 C 11.228698 6.624936 13.385358 4.230869 10.833675 32 H 4.830908 4.224760 4.834277 5.692924 5.969449 33 H 3.244514 3.825856 6.113912 4.578320 3.881779 34 H 2.647960 4.482022 5.158033 5.913651 4.134852 35 H 6.334691 4.872567 5.753859 4.900598 6.506167 36 H 6.022775 5.793857 4.352272 6.403397 6.492630 37 H 6.910356 4.664208 5.962958 5.391229 7.550669 38 H 3.711064 5.643531 5.102304 5.563284 3.195958 39 H 4.619191 7.250479 3.371472 7.377847 4.220331 40 H 4.692900 8.503453 2.160548 9.962290 5.997875 41 H 5.606959 9.411285 2.142773 9.805369 5.342045 42 H 1.080417 6.904667 4.870570 8.178474 3.147410 43 H 7.598936 1.079762 9.802715 2.944434 8.502137 44 H 3.131663 8.541830 5.902463 8.587323 1.080221 45 H 9.148760 2.750427 11.338870 2.161118 9.630562 46 H 7.193301 4.020104 8.789895 2.144556 6.896471 47 H 10.856435 5.083092 13.175900 3.404638 10.961697 48 H 9.290554 5.885376 11.076336 3.404059 8.677564 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722835 2.454352 2.455845 1.435882 32 H 6.807957 6.138677 8.075136 7.516944 8.387216 33 H 5.718859 4.781584 6.787684 6.016316 6.916874 34 H 6.978568 6.316633 8.182693 7.624121 8.468747 35 H 6.199230 4.730717 7.145892 5.910439 7.024137 36 H 7.666249 6.397473 8.729711 7.633963 8.718065 37 H 6.498517 5.637303 7.608791 6.883726 7.779371 38 H 6.920263 5.144961 7.755557 6.215989 7.451746 39 H 8.770520 6.954150 9.648407 8.025142 9.319308 40 H 11.140748 10.190180 12.368393 11.516002 12.542533 41 H 11.187058 9.438277 12.113411 10.512165 11.808688 42 H 9.231407 8.412673 10.340114 9.613888 10.515474 43 H 2.935197 4.300472 4.264967 5.302314 5.289527 44 H 9.786343 8.143290 10.491137 8.971702 10.120225 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229678 3.324493 0.000000 34 H 9.832207 2.600320 1.779572 0.000000 35 H 8.272794 3.058827 4.255705 4.717502 0.000000 36 H 10.003956 2.497820 4.736508 4.539458 1.776682 37 H 9.097667 2.479702 4.891959 4.857301 1.774825 38 H 8.616246 4.034447 2.553442 3.474543 3.463090 39 H 10.468840 4.281068 4.507417 4.623638 3.497850 40 H 13.900801 4.514713 6.141009 4.682632 6.493151 41 H 12.953330 5.773578 6.576041 6.170921 5.545579 42 H 11.793659 4.750614 3.640975 2.545058 6.731801 43 H 6.630671 5.161703 4.657663 5.256106 5.930983 44 H 11.100921 6.907147 4.770755 5.186337 7.115284 45 H 4.585072 6.837364 5.980164 7.034230 6.637931 46 H 4.601958 5.569614 4.236422 5.782383 3.917471 47 H 2.672987 8.953388 7.704730 9.042212 8.149788 48 H 2.675109 8.045880 6.466898 8.128913 6.150976 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967237 4.805639 0.000000 39 H 3.106214 4.656191 2.418281 0.000000 40 H 5.015904 6.213990 6.027255 4.947688 0.000000 41 H 4.496415 6.265197 4.757437 2.498575 4.295687 42 H 6.249196 7.040890 4.525795 5.268851 4.283302 43 H 6.834156 5.632771 6.630891 8.308577 9.340941 44 H 7.179359 8.307597 3.721484 4.599623 6.795817 45 H 7.954315 6.668959 7.476464 9.284420 11.194584 46 H 5.593611 5.068846 4.187032 5.924861 9.419173 47 H 9.702678 8.500471 8.802323 10.710311 13.280686 48 H 7.897332 7.325034 6.270096 7.989273 11.843293 41 42 43 44 45 41 H 0.000000 42 H 6.057123 0.000000 43 H 10.454131 7.573272 0.000000 44 H 5.576983 4.162660 9.346209 0.000000 45 H 11.632316 9.326111 2.300808 10.309584 0.000000 46 H 8.412644 7.795442 4.762596 7.312886 4.292191 47 H 13.167652 11.193206 4.724833 11.460947 2.458080 48 H 10.446749 9.977013 6.318499 8.879589 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832794 0.0629483 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0792701745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0370866009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2283 2024. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 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 0.000000064 -0.000001330 -0.000000883 2 9 0.000000053 -0.000000996 -0.000000386 3 9 0.000000055 0.000000724 -0.000000378 4 8 -0.000000002 0.000000588 0.000000284 5 7 -0.000000041 -0.000000618 0.000001134 6 7 0.000000095 -0.000000211 -0.000000702 7 7 -0.000000099 0.000000230 0.000001740 8 7 -0.000000059 -0.000000300 0.000002002 9 7 0.000000010 0.000000892 0.000000468 10 6 0.000000097 0.000000168 -0.000000143 11 6 0.000000148 -0.000000277 -0.000000948 12 6 0.000000050 -0.000000601 0.000000644 13 6 0.000000075 0.000000174 -0.000000079 14 6 -0.000000091 0.000000586 -0.000001228 15 6 -0.000000245 -0.000000389 -0.000000555 16 6 0.000000036 -0.000000270 -0.000000368 17 6 -0.000000011 0.000000947 -0.000000048 18 6 0.000000144 -0.000000582 -0.000000430 19 6 0.000000013 -0.000000155 -0.000000385 20 6 0.000000056 0.000001110 -0.000000142 21 6 0.000000138 -0.000000511 0.000001388 22 6 -0.000000098 -0.000001305 -0.000000772 23 6 -0.000000151 0.000000605 -0.000000308 24 6 0.000000116 -0.000000288 -0.000000310 25 6 0.000000024 0.000000203 0.000002076 26 6 -0.000000041 -0.000000564 -0.000000430 27 6 0.000000103 0.000000363 0.000000107 28 6 0.000000058 -0.000000257 -0.000000469 29 6 0.000000158 0.000000714 0.000000164 30 6 -0.000000073 0.000000288 0.000000125 31 6 -0.000000262 0.000000604 0.000000542 32 1 0.000000005 -0.000000546 -0.000001001 33 1 0.000000015 -0.000000608 0.000000650 34 1 0.000000000 -0.000001043 0.000000279 35 1 -0.000000017 0.000000907 -0.000001188 36 1 -0.000000049 0.000000719 -0.000001451 37 1 0.000000010 0.000000276 -0.000001892 38 1 -0.000000029 0.000000738 0.000000748 39 1 -0.000000170 0.000001361 0.000000056 40 1 -0.000000008 -0.000000584 -0.000000574 41 1 -0.000000027 0.000001701 -0.000000043 42 1 0.000000061 -0.000001339 0.000001256 43 1 0.000000049 -0.000001810 -0.000000731 44 1 -0.000000045 0.000000623 0.000002500 45 1 0.000000006 -0.000001230 -0.000000577 46 1 -0.000000068 0.000000727 0.000000006 47 1 -0.000000032 -0.000000629 -0.000000248 48 1 -0.000000023 0.000001198 0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002500 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000070 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 26 34 64 76 DE= -5.91D-12 DEPred=-3.22D-11 R= 1.84D-01 Trust test= 1.84D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00165 0.00242 0.00282 0.00346 0.00453 Eigenvalues --- 0.00577 0.01034 0.01209 0.01505 0.01590 Eigenvalues --- 0.01736 0.01833 0.01903 0.01986 0.02107 Eigenvalues --- 0.02131 0.02151 0.02180 0.02202 0.02210 Eigenvalues --- 0.02212 0.02216 0.02238 0.02248 0.02268 Eigenvalues --- 0.02278 0.02286 0.02302 0.02358 0.02467 Eigenvalues --- 0.02521 0.02859 0.03086 0.03904 0.04648 Eigenvalues --- 0.04813 0.05071 0.05239 0.05628 0.05636 Eigenvalues --- 0.05696 0.05833 0.06339 0.06757 0.06932 Eigenvalues --- 0.07927 0.08077 0.08518 0.09259 0.12052 Eigenvalues --- 0.13352 0.14730 0.15322 0.15758 0.15922 Eigenvalues --- 0.15957 0.15992 0.15996 0.16004 0.16007 Eigenvalues --- 0.16031 0.16039 0.16077 0.16338 0.16982 Eigenvalues --- 0.17516 0.19027 0.20420 0.21034 0.21972 Eigenvalues --- 0.22427 0.22745 0.23103 0.23451 0.23776 Eigenvalues --- 0.24136 0.24178 0.24577 0.24937 0.25085 Eigenvalues --- 0.25260 0.25851 0.26246 0.26752 0.27080 Eigenvalues --- 0.28081 0.28652 0.29525 0.30925 0.31425 Eigenvalues --- 0.32292 0.32887 0.33126 0.34015 0.34378 Eigenvalues --- 0.34537 0.34656 0.34775 0.34883 0.35007 Eigenvalues --- 0.35372 0.35479 0.35492 0.35507 0.35640 Eigenvalues --- 0.35645 0.35771 0.36062 0.36081 0.36323 Eigenvalues --- 0.36972 0.39418 0.41453 0.41909 0.42560 Eigenvalues --- 0.42818 0.43146 0.44607 0.45650 0.46003 Eigenvalues --- 0.46371 0.46825 0.47181 0.47542 0.47855 Eigenvalues --- 0.48296 0.48626 0.49378 0.50593 0.51383 Eigenvalues --- 0.52948 0.53461 0.54905 0.56125 0.61230 Eigenvalues --- 0.64071 0.65712 1.27523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.03694103D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38873 0.61127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 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0.00000 0.00000 -0.00156 D79 0.00311 -0.00000 -0.00000 0.00000 0.00000 0.00311 D80 -3.13666 -0.00000 -0.00000 0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 -0.00000 0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D86 -3.12280 -0.00000 -0.00000 -0.00000 -0.00000 -3.12280 D87 3.13061 0.00000 0.00000 -0.00000 0.00000 3.13062 D88 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 0.00357 D89 -2.93449 -0.00000 -0.00003 -0.00000 -0.00003 -2.93452 D90 0.20899 -0.00000 -0.00003 -0.00000 -0.00004 0.20896 D91 0.22286 -0.00000 -0.00003 -0.00000 -0.00004 0.22283 D92 -2.91684 -0.00000 -0.00004 -0.00000 -0.00004 -2.91688 D93 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 -0.00000 0.00000 -0.00000 -0.00203 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D100 3.13932 0.00000 -0.00000 -0.00000 -0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 -0.00000 0.00000 -0.00000 0.02638 D103 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 -0.00000 -0.00000 -0.00000 -3.11710 D105 3.13141 0.00000 0.00000 -0.00000 0.00000 3.13141 D106 -0.00903 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00149 -0.00000 -0.00000 0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 0.00000 -0.00000 -3.13864 D115 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 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 0.000043 0.000004 NO Predicted change in Energy=-4.575015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719713 2.594767 2 9 0 -3.548504 -0.954837 1.778529 3 9 0 -6.994533 -0.945072 -1.382994 4 8 0 -0.814692 0.222583 -1.278028 5 7 0 -2.097946 2.014387 0.698575 6 7 0 1.549810 -1.063091 0.252816 7 7 0 -1.832678 2.723070 -0.422921 8 7 0 -3.638124 3.568449 0.633387 9 7 0 8.612146 1.019704 -1.665176 10 6 0 -1.509663 -0.228788 -0.144027 11 6 0 -0.881545 -1.592053 0.276928 12 6 0 -1.347332 0.810982 0.992391 13 6 0 -2.997373 -0.431839 -0.467393 14 6 0 -0.813232 -2.562908 -0.906236 15 6 0 0.483071 -1.423737 0.893566 16 6 0 -3.942579 -0.781202 0.494759 17 6 0 -3.470306 -0.266423 -1.769010 18 6 0 2.649741 -0.992359 1.080794 19 6 0 -5.287166 -0.959090 0.221184 20 6 0 -4.810819 -0.435684 -2.096705 21 6 0 -3.181649 2.524967 1.303404 22 6 0 2.404306 -1.311089 2.387669 23 6 0 -5.698477 -0.778907 -1.090274 24 6 0 3.943157 -0.575761 0.505416 25 6 0 -2.782848 3.642504 -0.414588 26 6 0 5.141583 -0.713985 1.215393 27 6 0 3.975158 -0.026223 -0.781527 28 6 0 6.343821 -0.303499 0.662322 29 6 0 5.172795 0.385653 -1.344626 30 6 0 6.363283 0.250388 -0.622603 31 6 0 7.607151 0.675836 -1.200133 32 1 0 -1.539513 -2.010874 1.044094 33 1 0 -0.290322 1.069775 1.080936 34 1 0 -1.705018 0.422722 1.945132 35 1 0 -0.146069 -2.170493 -1.674226 36 1 0 -1.805651 -2.709208 -1.339307 37 1 0 -0.434475 -3.531948 -0.572741 38 1 0 -0.993022 1.173777 -1.371709 39 1 0 -2.753565 -0.004791 -2.537705 40 1 0 -5.985370 -1.226414 1.003861 41 1 0 -5.166834 -0.304942 -3.111211 42 1 0 -3.589783 2.111647 2.214390 43 1 0 3.087508 -1.316042 3.223789 44 1 0 -2.853473 4.391697 -1.189572 45 1 0 5.144379 -1.157931 2.204998 46 1 0 3.046693 0.073354 -1.331462 47 1 0 7.268798 -0.414915 1.216607 48 1 0 5.191301 0.813136 -2.340759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606259 4.266449 6.290061 0.000000 5 N 5.064262 3.476594 6.088340 2.960450 0.000000 6 N 2.560556 5.322812 8.700322 3.096339 4.793297 7 N 5.959209 4.617081 6.404823 2.831950 1.352905 8 N 7.145806 4.666851 5.975211 4.777038 2.188951 9 N 9.352721 12.792159 15.732400 9.468398 11.012847 10 C 3.850646 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656303 2.929384 6.373151 2.405145 1.448424 13 C 5.007413 2.370958 4.132677 2.418572 2.855253 14 C 3.925557 4.156390 6.407276 2.810194 5.017722 15 C 1.747183 4.154109 7.831118 3.018341 4.303530 16 C 5.225519 1.354072 3.587092 3.732832 3.355522 17 C 6.241876 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237506 9.954120 4.363762 5.632685 19 C 6.530947 2.334156 2.342795 4.862819 4.386410 20 C 7.387511 4.108576 2.353183 4.131897 4.601751 21 C 5.927775 3.531198 5.813432 4.191330 1.341984 22 C 1.717087 5.994491 10.133610 5.113847 5.846547 23 C 7.486020 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608515 11.105654 5.143457 6.575797 25 C 7.091316 5.150877 6.302536 4.039187 2.087819 26 C 4.712210 8.711644 12.413312 6.524685 7.753831 27 C 4.967133 8.001356 11.024526 4.821938 6.575514 28 C 6.085795 9.976385 13.509502 7.435458 8.754276 29 C 6.286278 9.360132 12.239942 5.990078 7.726003 30 C 6.763712 10.269446 13.432743 7.207890 8.743546 31 C 8.195601 11.661054 14.692514 8.434391 9.979265 32 H 2.780062 2.385510 6.064976 3.302415 4.078474 33 H 3.339771 3.898903 7.421389 2.560745 2.075090 34 H 3.322123 2.307351 6.397363 3.349850 2.059537 35 H 4.385142 4.997590 6.963328 2.516116 5.191650 36 H 4.794228 3.979480 5.480747 3.095344 5.152742 37 H 3.836535 4.676233 7.098085 3.839074 5.928339 38 H 5.209746 4.580992 6.364573 0.972290 2.492701 39 H 6.446269 4.490478 4.494808 2.323297 3.870455 40 H 6.937739 2.571416 2.606653 5.834597 5.070311 41 H 8.340400 5.191427 2.595570 4.751840 5.414040 42 H 5.801121 3.097580 5.820397 4.844241 2.129021 43 H 2.454607 6.801169 11.090880 6.153120 6.660135 44 H 8.040626 6.154520 6.757729 4.641764 3.128502 45 H 4.447791 8.705707 12.659865 7.039021 8.048862 46 H 4.889545 7.363820 10.092872 3.864637 5.861396 47 H 6.789965 10.845336 14.507985 8.483657 9.690499 48 H 7.106667 9.822345 12.349218 6.127814 7.988347 6 7 8 9 10 6 N 0.000000 7 N 5.121803 0.000000 8 N 6.964960 2.256122 0.000000 9 N 7.608766 10.655468 12.721974 0.000000 10 C 3.195923 2.982547 4.421960 10.311336 0.000000 11 C 2.488347 4.473782 5.861447 10.036096 1.558918 12 C 3.528818 2.427909 3.602809 10.310065 1.548845 13 C 4.646941 3.363323 4.198164 11.761063 1.535929 14 C 3.029326 5.405037 6.924160 10.111817 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504938 4.192104 4.362496 12.865835 2.575323 17 C 5.470286 3.664812 4.528345 12.151155 2.546784 18 C 1.378549 6.013123 7.780642 6.865787 4.402711 19 C 6.837840 5.089859 4.836100 14.165622 3.864744 20 C 6.809662 4.652806 4.986150 13.508529 3.841014 21 C 6.030307 2.199810 1.321419 12.254464 3.531821 22 C 2.312847 6.490446 7.962309 7.771449 4.785396 23 C 7.377149 5.258670 5.110339 14.434661 4.329455 24 C 2.455484 6.715978 8.640988 5.390403 5.502309 25 C 6.431173 1.322215 1.354708 11.759632 4.084251 26 C 3.734871 7.945925 9.785767 4.831994 6.806064 27 C 2.833244 6.435695 8.537313 4.834921 5.525459 28 C 4.871059 8.785955 10.706636 3.509047 7.895125 29 C 4.216243 7.442426 9.574707 3.511966 6.817200 30 C 5.065679 8.563166 10.612030 2.595417 7.902020 31 C 6.467326 9.690490 11.755221 1.159536 9.222256 32 H 3.326910 4.964705 5.975089 10.935297 2.142043 33 H 2.936152 2.715480 4.201363 9.316522 2.161850 34 H 3.957964 3.303872 3.918313 10.946898 2.197092 35 H 2.795682 5.325164 7.103167 9.321146 2.823316 36 H 4.062472 5.509096 6.830700 11.069845 2.769257 37 H 3.273253 6.411136 7.882496 10.185887 3.500098 38 H 3.756150 2.001382 4.092851 9.610885 1.934247 39 H 5.236988 3.572334 4.858632 11.445098 2.706873 40 H 7.574278 5.905843 5.351404 15.008540 4.727035 41 H 7.550151 5.245223 5.600190 13.917830 4.710083 42 H 6.351547 3.227485 2.150391 12.850309 3.920034 43 H 3.354874 7.336290 8.706467 7.738173 5.801576 44 H 7.157102 2.100975 2.148626 11.960642 4.924214 45 H 4.091568 8.405204 10.096583 5.634337 7.117408 46 H 2.458069 5.626251 7.795069 5.655193 4.718227 47 H 5.835739 9.765852 11.626190 3.488179 8.885232 48 H 4.848435 7.527433 9.715763 3.493030 7.128405 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489797 17 C 3.555959 3.645978 1.394717 3.616389 4.904883 18 C 3.670941 4.385937 5.882258 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884608 5.827832 20 C 4.733975 4.805458 2.437880 4.682201 6.159809 21 C 4.826383 2.529662 3.451432 6.031449 5.402814 22 C 3.915480 4.530428 6.172731 4.771730 2.436427 23 C 5.072798 5.079144 2.793636 5.204051 6.524030 24 C 4.935869 5.490854 7.009852 5.344599 3.583562 25 C 5.611928 3.472436 4.080328 6.529031 6.168006 26 C 6.158716 6.669428 8.315887 6.586322 4.723246 27 C 5.211498 5.672442 6.991380 5.420239 4.117482 28 C 7.349477 7.778487 9.410135 7.667380 5.971332 29 C 6.572351 6.939352 8.257692 6.687205 5.502446 30 C 7.529361 7.897851 9.386768 7.713459 6.299076 31 C 8.909714 9.219989 10.687366 9.026554 7.716496 32 H 1.094018 2.828865 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742322 1.089221 2.867183 4.223692 3.050071 35 H 2.163913 4.176491 3.550958 1.090368 2.747183 36 H 2.171227 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769855 3.749321 39 H 3.734436 3.886457 2.127910 3.601464 4.925732 40 H 5.168283 5.065818 3.424042 5.673244 6.472390 41 H 5.612472 5.716068 3.422344 5.377190 7.015082 42 H 4.980532 2.865937 3.743291 6.268892 5.552626 43 H 4.951116 5.401035 7.171640 5.816146 3.496374 44 H 6.468724 4.455439 4.879421 7.253234 7.020774 45 H 6.341741 6.891252 8.599826 6.866357 4.849567 46 H 4.559775 5.025121 6.126383 4.693582 3.710012 47 H 8.288350 8.705792 10.403385 8.627836 6.867909 48 H 7.036809 7.339184 8.491987 7.036330 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621684 6.789944 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487646 4.161119 6.813680 4.212251 4.793787 22 C 6.644309 7.271890 1.367388 7.998519 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888419 7.760679 1.475648 9.242650 9.133605 25 C 4.662731 4.193658 7.295967 5.277356 4.855286 26 C 9.112949 9.125328 2.510953 10.478899 10.492747 27 C 8.055399 7.514503 2.481610 9.363029 8.893297 28 C 10.298850 10.110878 3.780989 11.657798 11.491549 29 C 9.372030 8.678048 3.761301 10.661655 10.045535 30 C 10.417460 9.913669 4.270407 11.743414 11.291777 31 C 11.764008 11.132005 5.706262 13.075035 12.499812 32 H 2.754740 3.832053 4.311445 3.978484 4.800759 33 H 4.136267 4.474363 3.591151 5.461128 5.727016 34 H 2.925696 4.169654 4.659770 4.208704 5.169072 35 H 4.587823 3.832104 4.098132 5.611680 4.994792 36 H 3.412839 2.987126 5.353034 4.197498 3.843644 37 H 4.583989 4.616383 4.323895 5.549642 5.573303 38 H 4.000691 2.892916 4.896594 5.052336 4.206133 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383810 4.640793 7.060562 4.035270 5.154159 43 H 7.560145 8.308711 2.211072 8.903831 9.563799 44 H 5.548154 4.734376 8.026704 6.045165 5.287504 45 H 9.254169 9.528921 2.741253 10.620366 10.868866 46 H 7.274288 6.540503 2.666888 8.539898 7.911081 47 H 11.240561 11.147391 4.656993 12.607111 12.525798 48 H 9.695868 8.747331 4.628862 10.931725 10.082734 21 22 23 24 25 21 C 0.000000 22 C 6.862496 0.000000 23 C 4.793715 8.833708 0.000000 24 C 7.811156 2.540008 9.774896 0.000000 25 C 2.087925 7.700474 5.339132 7.992453 0.000000 26 C 8.931671 3.037013 11.082744 1.399785 9.188712 27 C 7.878794 3.763277 9.707784 1.399728 7.698366 28 C 9.957197 4.417220 12.178446 2.421144 10.001338 29 C 9.021389 4.947069 10.936428 2.420534 8.646635 30 C 9.999447 5.212815 12.114629 2.794989 9.757122 31 C 11.228766 6.624937 13.385369 4.230869 10.833756 32 H 4.830911 4.224760 4.834279 5.692924 5.969449 33 H 3.244510 3.825844 6.113913 4.578357 3.881780 34 H 2.647959 4.482018 5.158034 5.913681 4.134851 35 H 6.334696 4.872574 5.753846 4.900589 6.506169 36 H 6.022780 5.793861 4.352261 6.403389 6.492632 37 H 6.910362 4.664217 5.962952 5.391207 7.550671 38 H 3.711069 5.643521 5.102302 5.563304 3.195961 39 H 4.619204 7.250472 3.371472 7.377850 4.220337 40 H 4.692913 8.503456 2.160548 9.962301 5.997875 41 H 5.606976 9.411279 2.142773 9.805369 5.342050 42 H 1.080417 6.904654 4.870595 8.178504 3.147410 43 H 7.598918 1.079762 9.802713 2.944435 8.502120 44 H 3.131663 8.541819 5.902462 8.587363 1.080221 45 H 9.148734 2.750422 11.338871 2.161119 9.630542 46 H 7.193411 4.020109 8.789910 2.144556 6.896595 47 H 10.856440 5.083089 13.175903 3.404638 10.961708 48 H 9.290672 5.885380 11.076353 3.404059 8.677702 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138674 8.075136 7.516941 8.387214 33 H 5.718869 4.781663 6.787707 6.016396 6.916928 34 H 6.978579 6.316694 8.182714 7.624185 8.468792 35 H 6.199240 4.730678 7.145894 5.910401 7.024119 36 H 7.666255 6.397443 8.729711 7.633932 8.718048 37 H 6.498519 5.637247 7.608781 6.883667 7.779335 38 H 6.920269 5.145010 7.755572 6.216042 7.451781 39 H 8.770521 6.954159 9.648411 8.025152 9.319316 40 H 11.140754 10.190200 12.368402 11.516024 12.542550 41 H 11.187058 9.438280 12.113412 10.512168 11.808690 42 H 9.231410 8.412748 10.340132 9.613970 10.515528 43 H 2.935192 4.300478 4.264966 5.302321 5.289531 44 H 9.786356 8.143385 10.491168 8.971812 10.120301 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229735 3.324490 0.000000 34 H 9.832256 2.600317 1.779572 0.000000 35 H 8.272773 3.058828 4.255710 4.717504 0.000000 36 H 10.003937 2.497819 4.736509 4.539455 1.776682 37 H 9.097627 2.479704 4.891961 4.857302 1.774825 38 H 8.616285 4.034446 2.553444 3.474544 3.463090 39 H 10.468848 4.281071 4.507419 4.623640 3.497842 40 H 13.900819 4.514714 6.141010 4.682633 6.493140 41 H 12.953333 5.773580 6.576042 6.170922 5.545565 42 H 11.793721 4.750618 3.640969 2.545055 6.731807 43 H 6.630674 5.161703 4.657647 5.256098 5.930991 44 H 11.101009 6.907146 4.770757 5.186336 7.115285 45 H 4.585071 6.837369 5.980147 7.034218 6.637959 46 H 4.601958 5.569610 4.236530 5.782463 3.917406 47 H 2.672987 8.953390 7.704739 9.042221 8.149799 48 H 2.675109 8.045876 6.466997 8.128992 6.150921 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805640 0.000000 39 H 3.106215 4.656189 2.418280 0.000000 40 H 5.015891 6.213984 6.027254 4.947688 0.000000 41 H 4.496409 6.265191 4.757434 2.498574 4.295687 42 H 6.249202 7.040897 4.525800 5.268868 4.283324 43 H 6.834161 5.632782 6.630877 8.308569 9.340944 44 H 7.179360 8.307598 3.721487 4.599625 6.795815 45 H 7.954337 6.668987 7.476456 9.284421 11.194585 46 H 5.593564 5.068766 4.187105 5.924872 9.419198 47 H 9.702686 8.500475 8.802330 10.710314 13.280692 48 H 7.897288 7.324957 6.270166 7.989286 11.843320 41 42 43 44 45 41 H 0.000000 42 H 6.057146 0.000000 43 H 10.454124 7.573252 0.000000 44 H 5.576985 4.162660 9.346192 0.000000 45 H 11.632316 9.326082 2.300793 10.309564 0.000000 46 H 8.412648 7.795544 4.762604 7.313014 4.292191 47 H 13.167652 11.193206 4.724828 11.460960 2.458078 48 H 10.446754 9.977121 6.318508 8.879737 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781610330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359774994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 -0.000001431 -0.000000907 2 9 0.000000017 -0.000001001 -0.000000472 3 9 -0.000000015 0.000000728 -0.000000376 4 8 -0.000000001 0.000000731 0.000000169 5 7 0.000000091 -0.000000466 0.000001159 6 7 0.000000021 -0.000000105 -0.000000544 7 7 -0.000000026 0.000000227 0.000001584 8 7 0.000000046 -0.000000334 0.000001967 9 7 -0.000000008 0.000000927 0.000000507 10 6 -0.000000012 0.000000059 -0.000000051 11 6 0.000000034 -0.000000190 -0.000000761 12 6 -0.000000013 -0.000000509 0.000000503 13 6 -0.000000035 0.000000241 -0.000000151 14 6 -0.000000005 0.000000463 -0.000001328 15 6 0.000000031 -0.000000520 -0.000000721 16 6 -0.000000013 -0.000000283 -0.000000260 17 6 -0.000000025 0.000000942 -0.000000058 18 6 -0.000000038 -0.000000626 -0.000000536 19 6 0.000000055 -0.000000139 -0.000000386 20 6 -0.000000039 0.000001133 -0.000000117 21 6 -0.000000004 -0.000000752 0.000001501 22 6 0.000000047 -0.000001321 -0.000000690 23 6 -0.000000010 0.000000591 -0.000000327 24 6 -0.000000018 -0.000000268 -0.000000324 25 6 -0.000000063 0.000000244 0.000002103 26 6 0.000000051 -0.000000682 -0.000000390 27 6 -0.000000014 0.000000437 -0.000000019 28 6 0.000000029 -0.000000371 -0.000000179 29 6 -0.000000053 0.000000739 0.000000203 30 6 0.000000024 0.000000338 0.000000128 31 6 -0.000000049 0.000000627 0.000000341 32 1 0.000000008 -0.000000575 -0.000001028 33 1 0.000000022 -0.000000603 0.000000644 34 1 0.000000020 -0.000001103 0.000000325 35 1 -0.000000012 0.000000913 -0.000001139 36 1 -0.000000017 0.000000722 -0.000001404 37 1 -0.000000010 0.000000318 -0.000001871 38 1 -0.000000014 0.000000728 0.000000720 39 1 -0.000000028 0.000001363 0.000000089 40 1 0.000000004 -0.000000565 -0.000000542 41 1 -0.000000037 0.000001681 -0.000000046 42 1 0.000000012 -0.000001243 0.000001285 43 1 0.000000049 -0.000001776 -0.000000696 44 1 -0.000000014 0.000000614 0.000002507 45 1 0.000000027 -0.000001245 -0.000000651 46 1 -0.000000010 0.000000734 0.000000071 47 1 0.000000009 -0.000000691 -0.000000277 48 1 -0.000000032 0.000001300 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002507 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000031 Search for a local minimum. Step number 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 25 26 34 64 77 DE= -3.37D-11 DEPred=-4.58D-11 R= 7.36D-01 Trust test= 7.36D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00143 0.00237 0.00244 0.00360 0.00476 Eigenvalues --- 0.00566 0.00988 0.01204 0.01509 0.01593 Eigenvalues --- 0.01730 0.01836 0.01899 0.01986 0.02108 Eigenvalues --- 0.02137 0.02150 0.02182 0.02199 0.02209 Eigenvalues --- 0.02212 0.02214 0.02236 0.02249 0.02269 Eigenvalues --- 0.02279 0.02286 0.02307 0.02357 0.02470 Eigenvalues --- 0.02521 0.02857 0.03170 0.03882 0.04680 Eigenvalues --- 0.04817 0.05083 0.05124 0.05572 0.05635 Eigenvalues --- 0.05694 0.05829 0.06379 0.06779 0.07254 Eigenvalues --- 0.08018 0.08094 0.08414 0.09261 0.12154 Eigenvalues --- 0.13539 0.14886 0.15336 0.15740 0.15937 Eigenvalues --- 0.15967 0.15989 0.15996 0.16004 0.16006 Eigenvalues --- 0.16026 0.16043 0.16085 0.16396 0.16976 Eigenvalues --- 0.17546 0.19060 0.20578 0.21124 0.21971 Eigenvalues --- 0.22424 0.22749 0.23066 0.23366 0.23769 Eigenvalues --- 0.24148 0.24190 0.24538 0.24916 0.25080 Eigenvalues --- 0.25254 0.25854 0.26241 0.26759 0.27074 Eigenvalues --- 0.28189 0.28456 0.29533 0.30959 0.31440 Eigenvalues --- 0.32300 0.32813 0.33052 0.34025 0.34230 Eigenvalues --- 0.34527 0.34659 0.34692 0.34866 0.34962 Eigenvalues --- 0.35340 0.35474 0.35483 0.35497 0.35636 Eigenvalues --- 0.35651 0.35763 0.35990 0.36077 0.36330 Eigenvalues --- 0.36891 0.39307 0.41247 0.41553 0.42310 Eigenvalues --- 0.43118 0.43216 0.44513 0.45563 0.46028 Eigenvalues --- 0.46403 0.46842 0.47154 0.47524 0.47880 Eigenvalues --- 0.48162 0.48415 0.49514 0.50636 0.51485 Eigenvalues --- 0.52967 0.53466 0.54901 0.56161 0.61226 Eigenvalues --- 0.64013 0.65205 1.27330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.38548829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66328 0.33672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00000 0.00000 1.87699 A3 2.09642 -0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 -0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 -0.00000 0.00000 0.00000 1.93026 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 -0.00000 0.00000 0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 0.00000 1.89346 A36 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0.00000 -0.00000 1.92930 A55 2.14067 0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 0.00000 -0.00000 0.00000 0.00000 2.21321 A57 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 0.00000 -0.00000 2.06903 A61 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 -0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 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-3.13864 D115 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 0.00000 0.00000 -0.00089 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 0.000012 0.000004 NO Predicted change in Energy=-8.243499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719714 2.594769 2 9 0 -3.548504 -0.954832 1.778531 3 9 0 -6.994533 -0.945073 -1.382992 4 8 0 -0.814691 0.222579 -1.278029 5 7 0 -2.097944 2.014388 0.698570 6 7 0 1.549809 -1.063091 0.252818 7 7 0 -1.832673 2.723069 -0.422926 8 7 0 -3.638123 3.568449 0.633374 9 7 0 8.612143 1.019713 -1.665173 10 6 0 -1.509662 -0.228790 -0.144026 11 6 0 -0.881546 -1.592053 0.276932 12 6 0 -1.347331 0.810984 0.992389 13 6 0 -2.997373 -0.431839 -0.467392 14 6 0 -0.813234 -2.562912 -0.906230 15 6 0 0.483071 -1.423738 0.893569 16 6 0 -3.942579 -0.781200 0.494761 17 6 0 -3.470306 -0.266426 -1.769010 18 6 0 2.649740 -0.992360 1.080794 19 6 0 -5.287166 -0.959088 0.221187 20 6 0 -4.810819 -0.435687 -2.096704 21 6 0 -3.181648 2.524968 1.303395 22 6 0 2.404308 -1.311091 2.387669 23 6 0 -5.698477 -0.778908 -1.090272 24 6 0 3.943156 -0.575761 0.505417 25 6 0 -2.782843 3.642503 -0.414599 26 6 0 5.141585 -0.714005 1.215384 27 6 0 3.975153 -0.026202 -0.781518 28 6 0 6.343823 -0.303516 0.662314 29 6 0 5.172790 0.385677 -1.344616 30 6 0 6.363281 0.250393 -0.622601 31 6 0 7.607148 0.675844 -1.200131 32 1 0 -1.539513 -2.010871 1.044099 33 1 0 -0.290320 1.069776 1.080934 34 1 0 -1.705017 0.422726 1.945131 35 1 0 -0.146072 -2.170500 -1.674221 36 1 0 -1.805654 -2.709213 -1.339299 37 1 0 -0.434477 -3.531951 -0.572732 38 1 0 -0.993019 1.173773 -1.371711 39 1 0 -2.753564 -0.004797 -2.537705 40 1 0 -5.985370 -1.226410 1.003863 41 1 0 -5.166834 -0.304948 -3.111210 42 1 0 -3.589785 2.111650 2.214380 43 1 0 3.087510 -1.316044 3.223789 44 1 0 -2.853467 4.391694 -1.189584 45 1 0 5.144383 -1.157969 2.204982 46 1 0 3.046686 0.073390 -1.331446 47 1 0 7.268803 -0.414948 1.216592 48 1 0 5.191294 0.813177 -2.340742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441146 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606260 4.266449 6.290062 0.000000 5 N 5.064266 3.476595 6.088341 2.960449 0.000000 6 N 2.560557 5.322811 8.700321 3.096337 4.793295 7 N 5.959212 4.617082 6.404825 2.831949 1.352905 8 N 7.145811 4.666850 5.975207 4.777036 2.188951 9 N 9.352720 12.792156 15.732398 9.468395 11.012839 10 C 3.850647 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367303 2.390661 3.829337 12 C 3.656307 2.929384 6.373151 2.405145 1.448424 13 C 5.007415 2.370958 4.132677 2.418572 2.855253 14 C 3.925555 4.156388 6.407274 2.810194 5.017722 15 C 1.747183 4.154109 7.831118 3.018340 4.303530 16 C 5.225521 1.354072 3.587092 3.732832 3.355522 17 C 6.241877 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237506 9.954119 4.363761 5.632684 19 C 6.530948 2.334156 2.342795 4.862819 4.386410 20 C 7.387512 4.108576 2.353183 4.131898 4.601751 21 C 5.927780 3.531197 5.813429 4.191328 1.341984 22 C 1.717087 5.994492 10.133611 5.113848 5.846549 23 C 7.486022 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608514 11.105653 5.143455 6.575794 25 C 7.091320 5.150878 6.302537 4.039185 2.087819 26 C 4.712210 8.711646 12.413312 6.524685 7.753838 27 C 4.967132 8.001351 11.024524 4.821932 6.575498 28 C 6.085795 9.976386 13.509501 7.435458 8.754280 29 C 6.286278 9.360127 12.239940 5.990072 7.725987 30 C 6.763711 10.269444 13.432741 7.207887 8.743540 31 C 8.195601 11.661051 14.692512 8.434388 9.979258 32 H 2.780062 2.385509 6.064976 3.302415 4.078474 33 H 3.339774 3.898903 7.421389 2.560745 2.075090 34 H 3.322128 2.307350 6.397363 3.349850 2.059538 35 H 4.385141 4.997588 6.963326 2.516117 5.191649 36 H 4.794226 3.979477 5.480745 3.095345 5.152742 37 H 3.836531 4.676232 7.098084 3.839075 5.928339 38 H 5.209747 4.580992 6.364574 0.972290 2.492700 39 H 6.446270 4.490478 4.494808 2.323298 3.870454 40 H 6.937741 2.571416 2.606653 5.834597 5.070311 41 H 8.340401 5.191427 2.595570 4.751840 5.414040 42 H 5.801128 3.097577 5.820391 4.844239 2.129021 43 H 2.454608 6.801171 11.090881 6.153121 6.660138 44 H 8.040629 6.154521 6.757730 4.641762 3.128502 45 H 4.447791 8.705711 12.659864 7.039023 8.048877 46 H 4.889544 7.363812 10.092869 3.864627 5.861369 47 H 6.789965 10.845339 14.507985 8.483657 9.690509 48 H 7.106666 9.822338 12.349215 6.127807 7.988323 6 7 8 9 10 6 N 0.000000 7 N 5.121799 0.000000 8 N 6.964957 2.256122 0.000000 9 N 7.608766 10.655458 12.721964 0.000000 10 C 3.195921 2.982547 4.421958 10.311333 0.000000 11 C 2.488347 4.473782 5.861446 10.036096 1.558917 12 C 3.528816 2.427909 3.602809 10.310060 1.548845 13 C 4.646940 3.363324 4.198161 11.761060 1.535929 14 C 3.029328 5.405037 6.924158 10.111821 2.552272 15 C 1.295592 4.928674 6.478724 8.865632 2.544698 16 C 5.504937 4.192106 4.362494 12.865833 2.575323 17 C 5.470285 3.664814 4.528341 12.151153 2.546784 18 C 1.378549 6.013120 7.780642 6.865786 4.402710 19 C 6.837839 5.089861 4.836097 14.165620 3.864744 20 C 6.809661 4.652808 4.986145 13.508527 3.841014 21 C 6.030305 2.199810 1.321419 12.254456 3.531820 22 C 2.312847 6.490447 7.962313 7.771448 4.785397 23 C 7.377148 5.258672 5.110335 14.434659 4.329455 24 C 2.455485 6.715974 8.640986 5.390403 5.502308 25 C 6.431169 1.322215 1.354708 11.759620 4.084250 26 C 3.734869 7.945930 9.785776 4.831994 6.806065 27 C 2.833246 6.435676 8.537295 4.834921 5.525454 28 C 4.871058 8.785958 10.706642 3.509047 7.895125 29 C 4.216244 7.442407 9.574688 3.511966 6.817195 30 C 5.065679 8.563157 10.612023 2.595417 7.902018 31 C 6.467326 9.690480 11.755213 1.159536 9.222253 32 H 3.326910 4.964705 5.975088 10.935297 2.142043 33 H 2.936150 2.715479 4.201364 9.316516 2.161850 34 H 3.957963 3.303872 3.918313 10.946894 2.197092 35 H 2.795683 5.325164 7.103164 9.321151 2.823316 36 H 4.062473 5.509097 6.830697 11.069850 2.769258 37 H 3.273254 6.411136 7.882494 10.185893 3.500098 38 H 3.756146 2.001381 4.092848 9.610879 1.934247 39 H 5.236986 3.572335 4.858628 11.445096 2.706873 40 H 7.574277 5.905845 5.351402 15.008538 4.727035 41 H 7.550150 5.245225 5.600185 13.917829 4.710083 42 H 6.351546 3.227485 2.150391 12.850303 3.920032 43 H 3.354874 7.336291 8.706472 7.738170 5.801577 44 H 7.157098 2.100975 2.148626 11.960629 4.924213 45 H 4.091565 8.405217 10.096603 5.634337 7.117411 46 H 2.458073 5.626219 7.795038 5.655194 4.718219 47 H 5.835738 9.765860 11.626204 3.488179 8.885234 48 H 4.848437 7.527404 9.715734 3.493030 7.128398 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863945 4.489797 17 C 3.555959 3.645978 1.394717 3.616389 4.904883 18 C 3.670941 4.385937 5.882257 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827832 20 C 4.733975 4.805458 2.437880 4.682200 6.159808 21 C 4.826382 2.529662 3.451429 6.031447 5.402814 22 C 3.915480 4.530431 6.172732 4.771729 2.436427 23 C 5.072798 5.079144 2.793636 5.204050 6.524029 24 C 4.935869 5.490852 7.009851 5.344601 3.583562 25 C 5.611927 3.472435 4.080328 6.529029 6.168005 26 C 6.158715 6.669434 8.315888 6.586317 4.723245 27 C 5.211500 5.672430 6.991376 5.420249 4.117483 28 C 7.349476 7.778490 9.410135 7.667376 5.971331 29 C 6.572353 6.939341 8.257688 6.687215 5.502447 30 C 7.529361 7.897847 9.386766 7.713462 6.299076 31 C 8.909714 9.219984 10.687364 9.026558 7.716496 32 H 1.094018 2.828864 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742322 1.089221 2.867182 4.223691 3.050072 35 H 2.163913 4.176491 3.550956 1.090368 2.747184 36 H 2.171227 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417875 2.722722 3.769855 3.749320 39 H 3.734436 3.886457 2.127910 3.601464 4.925732 40 H 5.168283 5.065818 3.424042 5.673243 6.472390 41 H 5.612472 5.716068 3.422344 5.377190 7.015081 42 H 4.980530 2.865937 3.743287 6.268889 5.552626 43 H 4.951116 5.401038 7.171641 5.816145 3.496374 44 H 6.468723 4.455439 4.879421 7.253232 7.020773 45 H 6.341737 6.891263 8.599828 6.866345 4.849564 46 H 4.559779 5.025101 6.126377 4.693600 3.710014 47 H 8.288348 8.705799 10.403386 8.627829 6.867908 48 H 7.036812 7.339167 8.491982 7.036345 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621684 6.789943 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487643 4.161115 6.813681 4.212248 4.793783 22 C 6.644311 7.271891 1.367388 7.998520 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888418 7.760678 1.475648 9.242649 9.133604 25 C 4.662731 4.193657 7.295966 5.277357 4.855285 26 C 9.112950 9.125327 2.510953 10.478900 10.492746 27 C 8.055396 7.514500 2.481610 9.363026 8.893295 28 C 10.298851 10.110877 3.780989 11.657799 11.491548 29 C 9.372026 8.678045 3.761301 10.661651 10.045532 30 C 10.417458 9.913667 4.270407 11.743412 11.291775 31 C 11.764006 11.132003 5.706261 13.075033 12.499810 32 H 2.754740 3.832053 4.311445 3.978484 4.800759 33 H 4.136267 4.474363 3.591150 5.461128 5.727016 34 H 2.925696 4.169654 4.659770 4.208703 5.169072 35 H 4.587821 3.832103 4.098132 5.611679 4.994790 36 H 3.412837 2.987127 5.353034 4.197496 3.843644 37 H 4.583989 4.616383 4.323895 5.549641 5.573303 38 H 4.000692 2.892917 4.896592 5.052338 4.206135 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383805 4.640788 7.060564 4.035264 5.154154 43 H 7.560146 8.308712 2.211072 8.903833 9.563800 44 H 5.548154 4.734375 8.026702 6.045166 5.287504 45 H 9.254172 9.528920 2.741253 10.620368 10.868865 46 H 7.274282 6.540499 2.666888 8.539893 7.911078 47 H 11.240563 11.147391 4.656993 12.607112 12.525798 48 H 9.695862 8.747327 4.628862 10.931721 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862500 0.000000 23 C 4.793711 8.833709 0.000000 24 C 7.811154 2.540008 9.774895 0.000000 25 C 2.087925 7.700476 5.339132 7.992449 0.000000 26 C 8.931680 3.037014 11.082744 1.399785 9.188719 27 C 7.878778 3.763276 9.707781 1.399728 7.698346 28 C 9.957204 4.417220 12.178446 2.421144 10.001342 29 C 9.021373 4.947067 10.936425 2.420534 8.646614 30 C 9.999441 5.212814 12.114627 2.794988 9.757113 31 C 11.228760 6.624936 13.385367 4.230869 10.833746 32 H 4.830909 4.224760 4.834279 5.692924 5.969448 33 H 3.244511 3.825847 6.113913 4.578355 3.881779 34 H 2.647959 4.482021 5.158034 5.913680 4.134851 35 H 6.334694 4.872574 5.753845 4.900591 6.506167 36 H 6.022777 5.793860 4.352260 6.403390 6.492631 37 H 6.910360 4.664214 5.962951 5.391209 7.550669 38 H 3.711067 5.643520 5.102304 5.563300 3.195959 39 H 4.619201 7.250473 3.371472 7.377848 4.220335 40 H 4.692911 8.503457 2.160548 9.962300 5.997876 41 H 5.606971 9.411280 2.142773 9.805368 5.342049 42 H 1.080417 6.904660 4.870589 8.178504 3.147410 43 H 7.598923 1.079762 9.802714 2.944435 8.502123 44 H 3.131663 8.541820 5.902463 8.587358 1.080221 45 H 9.148753 2.750424 11.338871 2.161119 9.630558 46 H 7.193384 4.020107 8.789906 2.144556 6.896563 47 H 10.856453 5.083090 13.175903 3.404638 10.961718 48 H 9.290647 5.885378 11.076349 3.404059 8.677671 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807957 6.138676 8.075135 7.516942 8.387214 33 H 5.718876 4.781648 6.787712 6.016383 6.916924 34 H 6.978585 6.316683 8.182718 7.624175 8.468789 35 H 6.199234 4.730690 7.145891 5.910412 7.024122 36 H 7.666250 6.397453 8.729708 7.633941 8.718051 37 H 6.498511 5.637261 7.608776 6.883681 7.779340 38 H 6.920270 5.144998 7.755572 6.216030 7.451775 39 H 8.770520 6.954156 9.648409 8.025149 9.319314 40 H 11.140755 10.190197 12.368403 11.516020 12.542548 41 H 11.187057 9.438278 12.113410 10.512166 11.808689 42 H 9.231421 8.412734 10.340140 9.613956 10.515524 43 H 2.935194 4.300475 4.264966 5.302317 5.289529 44 H 9.786362 8.143364 10.491171 8.971789 10.120291 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229730 3.324489 0.000000 34 H 9.832252 2.600316 1.779572 0.000000 35 H 8.272778 3.058828 4.255711 4.717503 0.000000 36 H 10.003941 2.497819 4.736510 4.539455 1.776682 37 H 9.097632 2.479704 4.891961 4.857301 1.774825 38 H 8.616279 4.034446 2.553443 3.474544 3.463090 39 H 10.468846 4.281072 4.507419 4.623640 3.497841 40 H 13.900817 4.514714 6.141010 4.682633 6.493138 41 H 12.953332 5.773580 6.576042 6.170921 5.545564 42 H 11.793716 4.750616 3.640970 2.545056 6.731804 43 H 6.630672 5.161703 4.657650 5.256102 5.930991 44 H 11.100997 6.907145 4.770756 5.186336 7.115283 45 H 4.585071 6.837365 5.980162 7.034231 6.637947 46 H 4.601958 5.569613 4.236505 5.782446 3.917427 47 H 2.672986 8.953388 7.704748 9.042229 8.149793 48 H 2.675109 8.045878 6.466978 8.128977 6.150938 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805640 0.000000 39 H 3.106216 4.656189 2.418282 0.000000 40 H 5.015889 6.213983 6.027255 4.947688 0.000000 41 H 4.496409 6.265191 4.757436 2.498574 4.295687 42 H 6.249198 7.040894 4.525798 5.268863 4.283320 43 H 6.834161 5.632780 6.630877 8.308569 9.340945 44 H 7.179360 8.307597 3.721485 4.599624 6.795817 45 H 7.954326 6.668970 7.476460 9.284420 11.194587 46 H 5.593581 5.068789 4.187085 5.924869 9.419192 47 H 9.702680 8.500465 8.802332 10.710313 13.280693 48 H 7.897303 7.324977 6.270150 7.989283 11.843315 41 42 43 44 45 41 H 0.000000 42 H 6.057140 0.000000 43 H 10.454125 7.573259 0.000000 44 H 5.576985 4.162660 9.346194 0.000000 45 H 11.632314 9.326102 2.300800 10.309580 0.000000 46 H 8.412646 7.795520 4.762600 7.312980 4.292191 47 H 13.167651 11.193221 4.724830 11.460970 2.458079 48 H 10.446752 9.977099 6.318503 8.879703 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0783614420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0361778974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2516. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3030 1919. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2516. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2803 2459. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000046 -0.000001429 -0.000000925 2 9 0.000000012 -0.000000987 -0.000000405 3 9 -0.000000009 0.000000739 -0.000000370 4 8 -0.000000040 0.000000643 0.000000181 5 7 -0.000000062 -0.000000351 0.000001260 6 7 -0.000000027 -0.000000161 -0.000000566 7 7 0.000000028 0.000000215 0.000001515 8 7 0.000000059 -0.000000390 0.000002127 9 7 0.000000021 0.000000914 0.000000488 10 6 0.000000015 0.000000050 -0.000000054 11 6 -0.000000009 -0.000000158 -0.000000818 12 6 0.000000023 -0.000000582 0.000000515 13 6 0.000000008 0.000000244 -0.000000175 14 6 -0.000000007 0.000000478 -0.000001339 15 6 0.000000007 -0.000000510 -0.000000709 16 6 0.000000000 -0.000000302 -0.000000332 17 6 -0.000000002 0.000000967 -0.000000020 18 6 -0.000000000 -0.000000593 -0.000000514 19 6 0.000000004 -0.000000142 -0.000000402 20 6 -0.000000037 0.000001127 -0.000000120 21 6 -0.000000026 -0.000000725 0.000001449 22 6 0.000000023 -0.000001324 -0.000000632 23 6 -0.000000015 0.000000569 -0.000000306 24 6 0.000000031 -0.000000282 -0.000000297 25 6 -0.000000052 0.000000214 0.000002084 26 6 0.000000091 -0.000000617 -0.000000365 27 6 0.000000016 0.000000407 -0.000000094 28 6 -0.000000008 -0.000000257 -0.000000314 29 6 0.000000170 0.000000667 0.000000267 30 6 0.000000080 0.000000374 0.000000049 31 6 -0.000000296 0.000000559 0.000000461 32 1 0.000000035 -0.000000596 -0.000001031 33 1 0.000000017 -0.000000605 0.000000653 34 1 0.000000018 -0.000001066 0.000000301 35 1 -0.000000018 0.000000903 -0.000001125 36 1 -0.000000004 0.000000719 -0.000001404 37 1 -0.000000003 0.000000298 -0.000001877 38 1 -0.000000030 0.000000745 0.000000697 39 1 -0.000000018 0.000001388 0.000000089 40 1 0.000000016 -0.000000574 -0.000000546 41 1 -0.000000037 0.000001688 -0.000000048 42 1 0.000000044 -0.000001208 0.000001228 43 1 0.000000045 -0.000001771 -0.000000704 44 1 -0.000000013 0.000000644 0.000002489 45 1 0.000000009 -0.000001165 -0.000000610 46 1 -0.000000032 0.000000666 0.000000038 47 1 -0.000000027 -0.000000624 -0.000000237 48 1 -0.000000046 0.000001203 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002489 RMS 0.000000698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000083 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 25 26 34 64 78 DE= -1.96D-11 DEPred=-8.24D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00173 0.00236 0.00266 0.00358 0.00452 Eigenvalues --- 0.00573 0.01039 0.01174 0.01507 0.01601 Eigenvalues --- 0.01737 0.01834 0.01893 0.01988 0.02107 Eigenvalues --- 0.02130 0.02150 0.02181 0.02201 0.02207 Eigenvalues --- 0.02211 0.02214 0.02237 0.02249 0.02271 Eigenvalues --- 0.02279 0.02287 0.02311 0.02366 0.02466 Eigenvalues --- 0.02518 0.02862 0.03055 0.03902 0.04650 Eigenvalues --- 0.04806 0.05082 0.05178 0.05632 0.05649 Eigenvalues --- 0.05698 0.05828 0.06320 0.06742 0.06975 Eigenvalues --- 0.07960 0.08073 0.08611 0.09249 0.12092 Eigenvalues --- 0.13417 0.14563 0.15310 0.15759 0.15914 Eigenvalues --- 0.15961 0.15984 0.15996 0.16004 0.16006 Eigenvalues --- 0.16029 0.16037 0.16080 0.16302 0.17027 Eigenvalues --- 0.17554 0.18922 0.20240 0.21089 0.21967 Eigenvalues --- 0.22431 0.22731 0.23102 0.23384 0.23754 Eigenvalues --- 0.24149 0.24191 0.24585 0.24936 0.25095 Eigenvalues --- 0.25276 0.25852 0.26208 0.26845 0.27081 Eigenvalues --- 0.28010 0.28988 0.29527 0.30988 0.31407 Eigenvalues --- 0.32399 0.32840 0.33163 0.34012 0.34383 Eigenvalues --- 0.34541 0.34649 0.34771 0.34900 0.35042 Eigenvalues --- 0.35376 0.35472 0.35487 0.35515 0.35639 Eigenvalues --- 0.35645 0.35776 0.36018 0.36090 0.36329 Eigenvalues --- 0.37114 0.39218 0.41449 0.41639 0.42292 Eigenvalues --- 0.42725 0.43194 0.44637 0.45604 0.46016 Eigenvalues --- 0.46394 0.46838 0.47150 0.47538 0.47859 Eigenvalues --- 0.48234 0.48507 0.49477 0.50472 0.51380 Eigenvalues --- 0.52879 0.53444 0.54805 0.56177 0.61233 Eigenvalues --- 0.63603 0.65565 1.27394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.78290515D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25681 0.74319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 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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=-1.890171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719718 2.594767 2 9 0 -3.548504 -0.954834 1.778530 3 9 0 -6.994533 -0.945070 -1.382993 4 8 0 -0.814692 0.222580 -1.278029 5 7 0 -2.097944 2.014387 0.698573 6 7 0 1.549809 -1.063091 0.252817 7 7 0 -1.832674 2.723069 -0.422923 8 7 0 -3.638121 3.568449 0.633381 9 7 0 8.612143 1.019712 -1.665175 10 6 0 -1.509662 -0.228790 -0.144027 11 6 0 -0.881546 -1.592054 0.276930 12 6 0 -1.347331 0.810982 0.992390 13 6 0 -2.997373 -0.431839 -0.467393 14 6 0 -0.813233 -2.562910 -0.906234 15 6 0 0.483070 -1.423739 0.893567 16 6 0 -3.942579 -0.781200 0.494760 17 6 0 -3.470306 -0.266424 -1.769010 18 6 0 2.649740 -0.992360 1.080794 19 6 0 -5.287166 -0.959088 0.221186 20 6 0 -4.810819 -0.435684 -2.096705 21 6 0 -3.181647 2.524968 1.303401 22 6 0 2.404307 -1.311094 2.387668 23 6 0 -5.698477 -0.778906 -1.090273 24 6 0 3.943156 -0.575761 0.505417 25 6 0 -2.782844 3.642504 -0.414593 26 6 0 5.141583 -0.713990 1.215390 27 6 0 3.975155 -0.026217 -0.781524 28 6 0 6.343821 -0.303502 0.662320 29 6 0 5.172792 0.385662 -1.344623 30 6 0 6.363281 0.250392 -0.622602 31 6 0 7.607148 0.675842 -1.200132 32 1 0 -1.539513 -2.010873 1.044096 33 1 0 -0.290320 1.069774 1.080935 34 1 0 -1.705017 0.422723 1.945132 35 1 0 -0.146071 -2.170497 -1.674224 36 1 0 -1.805653 -2.709211 -1.339304 37 1 0 -0.434477 -3.531950 -0.572737 38 1 0 -0.993020 1.173775 -1.371710 39 1 0 -2.753564 -0.004794 -2.537705 40 1 0 -5.985370 -1.226410 1.003862 41 1 0 -5.166834 -0.304944 -3.111211 42 1 0 -3.589782 2.111649 2.214386 43 1 0 3.087509 -1.316049 3.223788 44 1 0 -2.853468 4.391696 -1.189577 45 1 0 5.144380 -1.157942 2.204993 46 1 0 3.046689 0.073364 -1.331457 47 1 0 7.268799 -0.414922 1.216603 48 1 0 5.191297 0.813149 -2.340754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606260 4.266449 6.290061 0.000000 5 N 5.064266 3.476594 6.088341 2.960450 0.000000 6 N 2.560557 5.322811 8.700322 3.096337 4.793295 7 N 5.959213 4.617081 6.404824 2.831950 1.352905 8 N 7.145810 4.666850 5.975209 4.777037 2.188951 9 N 9.352720 12.792157 15.732398 9.468395 11.012840 10 C 3.850647 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656307 2.929384 6.373151 2.405145 1.448424 13 C 5.007415 2.370958 4.132677 2.418572 2.855253 14 C 3.925555 4.156389 6.407275 2.810194 5.017722 15 C 1.747183 4.154109 7.831118 3.018341 4.303530 16 C 5.225521 1.354072 3.587092 3.732832 3.355522 17 C 6.241877 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237506 9.954120 4.363761 5.632684 19 C 6.530948 2.334156 2.342795 4.862819 4.386410 20 C 7.387512 4.108576 2.353183 4.131897 4.601751 21 C 5.927780 3.531197 5.813431 4.191329 1.341984 22 C 1.717087 5.994492 10.133611 5.113848 5.846549 23 C 7.486022 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608514 11.105653 5.143456 6.575794 25 C 7.091320 5.150877 6.302536 4.039186 2.087819 26 C 4.712210 8.711644 12.413312 6.524684 7.753831 27 C 4.967133 8.001354 11.024524 4.821934 6.575506 28 C 6.085795 9.976385 13.509501 7.435457 8.754274 29 C 6.286278 9.360129 12.239940 5.990074 7.725995 30 C 6.763712 10.269444 13.432741 7.207888 8.743541 31 C 8.195601 11.661051 14.692512 8.434388 9.979258 32 H 2.780062 2.385509 6.064977 3.302415 4.078474 33 H 3.339774 3.898903 7.421389 2.560745 2.075090 34 H 3.322127 2.307350 6.397363 3.349850 2.059537 35 H 4.385140 4.997589 6.963327 2.516117 5.191650 36 H 4.794226 3.979479 5.480746 3.095345 5.152742 37 H 3.836531 4.676233 7.098085 3.839075 5.928339 38 H 5.209748 4.580992 6.364573 0.972290 2.492701 39 H 6.446270 4.490478 4.494808 2.323297 3.870455 40 H 6.937741 2.571416 2.606653 5.834597 5.070311 41 H 8.340401 5.191427 2.595570 4.751840 5.414040 42 H 5.801126 3.097578 5.820395 4.844240 2.129021 43 H 2.454608 6.801171 11.090881 6.153122 6.660138 44 H 8.040629 6.154520 6.757729 4.641763 3.128502 45 H 4.447791 8.705708 12.659865 7.039021 8.048865 46 H 4.889545 7.363816 10.092870 3.864632 5.861386 47 H 6.789965 10.845336 14.507984 8.483656 9.690499 48 H 7.106667 9.822341 12.349215 6.127810 7.988336 6 7 8 9 10 6 N 0.000000 7 N 5.121799 0.000000 8 N 6.964957 2.256122 0.000000 9 N 7.608766 10.655460 12.721965 0.000000 10 C 3.195921 2.982547 4.421959 10.311333 0.000000 11 C 2.488347 4.473782 5.861447 10.036095 1.558918 12 C 3.528816 2.427909 3.602809 10.310060 1.548845 13 C 4.646940 3.363323 4.198162 11.761060 1.535929 14 C 3.029328 5.405037 6.924159 10.111819 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504937 4.192105 4.362495 12.865833 2.575323 17 C 5.470285 3.664813 4.528344 12.151152 2.546784 18 C 1.378549 6.013121 7.780640 6.865786 4.402710 19 C 6.837840 5.089859 4.836098 14.165620 3.864744 20 C 6.809661 4.652807 4.986148 13.508527 3.841014 21 C 6.030304 2.199810 1.321419 12.254457 3.531821 22 C 2.312847 6.490447 7.962312 7.771449 4.785397 23 C 7.377148 5.258671 5.110337 14.434659 4.329455 24 C 2.455484 6.715974 8.640985 5.390403 5.502308 25 C 6.431169 1.322215 1.354708 11.759622 4.084251 26 C 3.734870 7.945924 9.785767 4.831994 6.806063 27 C 2.833244 6.435686 8.537304 4.834921 5.525456 28 C 4.871059 8.785952 10.706634 3.509047 7.895124 29 C 4.216243 7.442416 9.574697 3.511966 6.817197 30 C 5.065679 8.563158 10.612024 2.595417 7.902018 31 C 6.467326 9.690482 11.755213 1.159536 9.222253 32 H 3.326910 4.964705 5.975088 10.935297 2.142043 33 H 2.936149 2.715480 4.201363 9.316516 2.161850 34 H 3.957962 3.303872 3.918313 10.946894 2.197092 35 H 2.795683 5.325164 7.103166 9.321149 2.823316 36 H 4.062473 5.509097 6.830699 11.069848 2.769257 37 H 3.273255 6.411136 7.882495 10.185891 3.500098 38 H 3.756147 2.001381 4.092850 9.610880 1.934247 39 H 5.236986 3.572335 4.858631 11.445096 2.706873 40 H 7.574277 5.905843 5.351403 15.008538 4.727035 41 H 7.550150 5.245224 5.600188 13.917828 4.710083 42 H 6.351545 3.227485 2.150391 12.850303 3.920033 43 H 3.354874 7.336292 8.706471 7.738172 5.801577 44 H 7.157098 2.100975 2.148626 11.960631 4.924213 45 H 4.091568 8.405205 10.096587 5.634337 7.117408 46 H 2.458069 5.626238 7.795056 5.655193 4.718223 47 H 5.835739 9.765851 11.626190 3.488179 8.885232 48 H 4.848435 7.527419 9.715749 3.493030 7.128401 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489797 17 C 3.555959 3.645978 1.394717 3.616389 4.904883 18 C 3.670941 4.385936 5.882258 4.290349 2.217115 19 C 4.451207 4.387506 2.448527 4.884608 5.827832 20 C 4.733975 4.805458 2.437880 4.682201 6.159809 21 C 4.826383 2.529662 3.451430 6.031448 5.402814 22 C 3.915480 4.530430 6.172731 4.771730 2.436427 23 C 5.072798 5.079144 2.793636 5.204051 6.524030 24 C 4.935869 5.490851 7.009851 5.344600 3.583562 25 C 5.611927 3.472436 4.080328 6.529030 6.168005 26 C 6.158716 6.669428 8.315887 6.586321 4.723246 27 C 5.211498 5.672436 6.991377 5.420243 4.117482 28 C 7.349477 7.778485 9.410134 7.667380 5.971332 29 C 6.572351 6.939346 8.257689 6.687209 5.502446 30 C 7.529361 7.897847 9.386766 7.713461 6.299076 31 C 8.909713 9.219984 10.687363 9.026557 7.716496 32 H 1.094018 2.828865 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742321 1.089221 2.867182 4.223691 3.050072 35 H 2.163913 4.176491 3.550957 1.090368 2.747183 36 H 2.171227 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769855 3.749320 39 H 3.734436 3.886457 2.127910 3.601464 4.925732 40 H 5.168283 5.065818 3.424042 5.673244 6.472390 41 H 5.612472 5.716068 3.422344 5.377190 7.015082 42 H 4.980531 2.865937 3.743289 6.268891 5.552626 43 H 4.951116 5.401038 7.171641 5.816145 3.496374 44 H 6.468723 4.455439 4.879421 7.253233 7.020774 45 H 6.341740 6.891254 8.599826 6.866355 4.849566 46 H 4.559776 5.025113 6.126380 4.693587 3.710013 47 H 8.288350 8.705791 10.403385 8.627835 6.867909 48 H 7.036810 7.339176 8.491984 7.036335 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621684 6.789944 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487644 4.161117 6.813679 4.212249 4.793785 22 C 6.644310 7.271891 1.367388 7.998520 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888418 7.760678 1.475648 9.242649 9.133604 25 C 4.662731 4.193658 7.295965 5.277356 4.855286 26 C 9.112948 9.125327 2.510953 10.478899 10.492746 27 C 8.055397 7.514501 2.481610 9.363027 8.893296 28 C 10.298849 10.110877 3.780989 11.657798 11.491548 29 C 9.372027 8.678045 3.761301 10.661652 10.045532 30 C 10.417458 9.913667 4.270407 11.743412 11.291775 31 C 11.764006 11.132003 5.706262 13.075033 12.499810 32 H 2.754740 3.832053 4.311445 3.978484 4.800759 33 H 4.136267 4.474363 3.591149 5.461128 5.727016 34 H 2.925696 4.169654 4.659769 4.208703 5.169072 35 H 4.587822 3.832104 4.098132 5.611680 4.994791 36 H 3.412839 2.987127 5.353034 4.197498 3.843644 37 H 4.583989 4.616383 4.323896 5.549642 5.573303 38 H 4.000692 2.892916 4.896593 5.052337 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383808 4.640791 7.060562 4.035267 5.154157 43 H 7.560146 8.308712 2.211072 8.903833 9.563800 44 H 5.548154 4.734376 8.026702 6.045165 5.287504 45 H 9.254170 9.528920 2.741253 10.620367 10.868866 46 H 7.274285 6.540500 2.666888 8.539895 7.911079 47 H 11.240561 11.147390 4.656993 12.607110 12.525797 48 H 9.695864 8.747328 4.628862 10.931722 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862499 0.000000 23 C 4.793713 8.833709 0.000000 24 C 7.811153 2.540008 9.774895 0.000000 25 C 2.087925 7.700476 5.339132 7.992449 0.000000 26 C 8.931671 3.037013 11.082743 1.399785 9.188711 27 C 7.878786 3.763277 9.707782 1.399728 7.698357 28 C 9.957196 4.417220 12.178445 2.421144 10.001335 29 C 9.021380 4.947068 10.936426 2.420534 8.646624 30 C 9.999441 5.212815 12.114627 2.794989 9.757114 31 C 11.228760 6.624937 13.385366 4.230869 10.833747 32 H 4.830910 4.224760 4.834279 5.692924 5.969448 33 H 3.244510 3.825846 6.113913 4.578354 3.881780 34 H 2.647959 4.482020 5.158034 5.913679 4.134851 35 H 6.334695 4.872573 5.753846 4.900591 6.506168 36 H 6.022779 5.793860 4.352261 6.403390 6.492632 37 H 6.910361 4.664215 5.962952 5.391209 7.550670 38 H 3.711068 5.643521 5.102303 5.563301 3.195960 39 H 4.619203 7.250473 3.371472 7.377848 4.220337 40 H 4.692912 8.503457 2.160548 9.962300 5.997875 41 H 5.606974 9.411280 2.142773 9.805368 5.342050 42 H 1.080417 6.904658 4.870592 8.178502 3.147410 43 H 7.598922 1.079762 9.802714 2.944435 8.502123 44 H 3.131663 8.541820 5.902463 8.587359 1.080221 45 H 9.148738 2.750422 11.338871 2.161119 9.630544 46 H 7.193400 4.020109 8.789908 2.144556 6.896582 47 H 10.856440 5.083089 13.175903 3.404638 10.961707 48 H 9.290660 5.885380 11.076350 3.404059 8.677688 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138674 8.075136 7.516941 8.387214 33 H 5.718869 4.781656 6.787706 6.016389 6.916924 34 H 6.978579 6.316689 8.182713 7.624179 8.468789 35 H 6.199239 4.730682 7.145894 5.910405 7.024121 36 H 7.666254 6.397447 8.729711 7.633935 8.718050 37 H 6.498518 5.637252 7.608782 6.883673 7.779339 38 H 6.920267 5.145004 7.755570 6.216036 7.451776 39 H 8.770520 6.954157 9.648409 8.025149 9.319313 40 H 11.140754 10.190198 12.368402 11.516021 12.542548 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231411 8.412742 10.340132 9.613962 10.515523 43 H 2.935192 4.300478 4.264966 5.302320 5.289530 44 H 9.786354 8.143375 10.491164 8.971800 10.120292 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229730 3.324490 0.000000 34 H 9.832252 2.600317 1.779572 0.000000 35 H 8.272776 3.058828 4.255710 4.717503 0.000000 36 H 10.003939 2.497819 4.736509 4.539455 1.776682 37 H 9.097630 2.479704 4.891961 4.857301 1.774825 38 H 8.616280 4.034446 2.553444 3.474544 3.463090 39 H 10.468846 4.281071 4.507419 4.623640 3.497841 40 H 13.900817 4.514714 6.141010 4.682633 6.493140 41 H 12.953331 5.773580 6.576042 6.170922 5.545564 42 H 11.793715 4.750617 3.640970 2.545055 6.731805 43 H 6.630674 5.161703 4.657650 5.256101 5.930990 44 H 11.100999 6.907146 4.770756 5.186336 7.115284 45 H 4.585071 6.837368 5.980149 7.034221 6.637956 46 H 4.601957 5.569610 4.236520 5.782456 3.917413 47 H 2.672986 8.953389 7.704739 9.042221 8.149799 48 H 2.675109 8.045876 6.466988 8.128985 6.150927 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805640 0.000000 39 H 3.106215 4.656189 2.418281 0.000000 40 H 5.015891 6.213984 6.027254 4.947688 0.000000 41 H 4.496409 6.265191 4.757435 2.498574 4.295687 42 H 6.249201 7.040896 4.525800 5.268866 4.283322 43 H 6.834160 5.632780 6.630878 8.308570 9.340945 44 H 7.179360 8.307597 3.721486 4.599625 6.795815 45 H 7.954334 6.668984 7.476456 9.284420 11.194585 46 H 5.593569 5.068774 4.187097 5.924870 9.419195 47 H 9.702685 8.500474 8.802328 10.710312 13.280692 48 H 7.897293 7.324964 6.270158 7.989283 11.843317 41 42 43 44 45 41 H 0.000000 42 H 6.057144 0.000000 43 H 10.454125 7.573257 0.000000 44 H 5.576985 4.162660 9.346195 0.000000 45 H 11.632315 9.326087 2.300795 10.309566 0.000000 46 H 8.412646 7.795534 4.762604 7.313000 4.292191 47 H 13.167651 11.193208 4.724828 11.460958 2.458078 48 H 10.446752 9.977111 6.318507 8.879721 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832798 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782846700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0361011319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2291 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000037 -0.000001414 -0.000000890 2 9 0.000000028 -0.000000985 -0.000000401 3 9 -0.000000003 0.000000738 -0.000000369 4 8 -0.000000029 0.000000654 0.000000202 5 7 -0.000000049 -0.000000363 0.000001223 6 7 0.000000009 -0.000000200 -0.000000577 7 7 0.000000032 0.000000228 0.000001564 8 7 -0.000000013 -0.000000421 0.000002106 9 7 -0.000000040 0.000000900 0.000000518 10 6 0.000000008 0.000000078 -0.000000061 11 6 0.000000009 -0.000000162 -0.000000833 12 6 0.000000022 -0.000000576 0.000000532 13 6 0.000000016 0.000000238 -0.000000145 14 6 -0.000000011 0.000000496 -0.000001344 15 6 -0.000000000 -0.000000477 -0.000000707 16 6 0.000000005 -0.000000292 -0.000000343 17 6 -0.000000017 0.000000953 -0.000000046 18 6 0.000000016 -0.000000600 -0.000000527 19 6 -0.000000008 -0.000000141 -0.000000406 20 6 -0.000000019 0.000001126 -0.000000124 21 6 0.000000003 -0.000000722 0.000001471 22 6 0.000000016 -0.000001309 -0.000000663 23 6 -0.000000032 0.000000570 -0.000000297 24 6 0.000000053 -0.000000296 -0.000000286 25 6 0.000000005 0.000000202 0.000002059 26 6 -0.000000000 -0.000000722 -0.000000412 27 6 -0.000000015 0.000000468 0.000000011 28 6 0.000000001 -0.000000427 -0.000000202 29 6 -0.000000028 0.000000787 0.000000214 30 6 -0.000000031 0.000000336 0.000000116 31 6 0.000000040 0.000000678 0.000000309 32 1 0.000000014 -0.000000588 -0.000001019 33 1 0.000000011 -0.000000604 0.000000647 34 1 0.000000027 -0.000001068 0.000000295 35 1 -0.000000023 0.000000897 -0.000001125 36 1 -0.000000010 0.000000717 -0.000001405 37 1 0.000000000 0.000000291 -0.000001872 38 1 -0.000000015 0.000000744 0.000000710 39 1 -0.000000038 0.000001376 0.000000087 40 1 0.000000015 -0.000000572 -0.000000545 41 1 -0.000000038 0.000001684 -0.000000050 42 1 0.000000039 -0.000001221 0.000001223 43 1 0.000000040 -0.000001768 -0.000000707 44 1 -0.000000022 0.000000650 0.000002481 45 1 0.000000033 -0.000001251 -0.000000666 46 1 -0.000000035 0.000000764 0.000000071 47 1 0.000000034 -0.000000712 -0.000000271 48 1 -0.000000035 0.000001317 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000061 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 25 26 34 64 72 79 DE= 2.27D-11 DEPred=-1.89D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00001 0.00168 0.00275 0.00433 0.00482 Eigenvalues --- 0.00557 0.00898 0.01170 0.01506 0.01643 Eigenvalues --- 0.01681 0.01834 0.01890 0.01985 0.02108 Eigenvalues --- 0.02135 0.02148 0.02176 0.02191 0.02201 Eigenvalues --- 0.02212 0.02215 0.02229 0.02248 0.02266 Eigenvalues --- 0.02279 0.02287 0.02314 0.02352 0.02461 Eigenvalues --- 0.02520 0.02916 0.03203 0.03847 0.04645 Eigenvalues --- 0.04824 0.05058 0.05153 0.05563 0.05634 Eigenvalues --- 0.05696 0.05823 0.06414 0.06764 0.07170 Eigenvalues --- 0.08091 0.08132 0.08950 0.09257 0.12290 Eigenvalues --- 0.13410 0.14742 0.15347 0.15764 0.15917 Eigenvalues --- 0.15975 0.15994 0.16000 0.16003 0.16020 Eigenvalues --- 0.16030 0.16043 0.16080 0.16333 0.17042 Eigenvalues --- 0.17480 0.19046 0.20803 0.21265 0.21981 Eigenvalues --- 0.22469 0.22628 0.22933 0.23266 0.23758 Eigenvalues --- 0.24170 0.24244 0.24520 0.24935 0.25079 Eigenvalues --- 0.25283 0.25849 0.26320 0.27008 0.27391 Eigenvalues --- 0.28116 0.28803 0.29626 0.31103 0.31577 Eigenvalues --- 0.32498 0.32719 0.33258 0.33904 0.34288 Eigenvalues --- 0.34539 0.34625 0.34758 0.34858 0.35041 Eigenvalues --- 0.35329 0.35462 0.35488 0.35496 0.35637 Eigenvalues --- 0.35645 0.35801 0.36063 0.36092 0.36329 Eigenvalues --- 0.37241 0.39331 0.41026 0.41534 0.42268 Eigenvalues --- 0.43021 0.43664 0.44534 0.45501 0.46027 Eigenvalues --- 0.46501 0.46804 0.47153 0.47525 0.47885 Eigenvalues --- 0.48188 0.49444 0.49712 0.50426 0.51538 Eigenvalues --- 0.53209 0.53499 0.55029 0.56195 0.61244 Eigenvalues --- 0.64237 0.65229 1.27189 Eigenvalue 1 is 1.41D-05 Eigenvector: D13 D68 D14 D15 D92 1 -0.22513 -0.22106 -0.21994 -0.21323 -0.21116 D91 D64 D66 D19 D30 1 -0.20329 -0.20308 -0.19475 0.19424 -0.18385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-9.52971061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60137 0.39863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 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0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 -0.00000 1.93329 A22 1.89782 0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 -0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 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2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 -0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 0.00000 -0.00000 0.00000 0.00000 2.08962 A76 2.10111 -0.00000 0.00000 -0.00000 0.00000 2.10111 A77 2.09243 -0.00000 -0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 -0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A81 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 0.00000 -0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 0.00000 0.00000 0.00690 D2 -3.13831 -0.00000 -0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 0.00000 -0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74197 0.00000 0.00000 -0.00000 -0.00000 -0.74197 D7 1.37385 0.00000 0.00000 -0.00000 -0.00000 1.37385 D8 3.03543 -0.00000 -0.00000 -0.00000 -0.00000 3.03543 D9 0.01182 -0.00000 -0.00000 -0.00000 -0.00000 0.01182 D10 -1.03352 -0.00000 -0.00000 0.00000 -0.00000 -1.03352 D11 1.04953 -0.00000 -0.00000 0.00000 -0.00000 1.04953 D12 3.11568 0.00000 -0.00000 0.00000 -0.00000 3.11568 D13 1.96259 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 D14 -2.23755 -0.00000 -0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17140 -0.00000 -0.00000 -0.00000 -0.00000 -0.17140 D16 -0.01814 0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 -0.00000 -0.00000 0.00000 0.00000 3.12770 D18 -3.02637 0.00000 0.00000 0.00000 0.00000 -3.02636 D19 0.11947 0.00000 0.00000 0.00000 0.00000 0.11947 D20 -0.00572 0.00000 0.00000 -0.00000 -0.00000 -0.00572 D21 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13965 D22 0.00094 -0.00000 -0.00000 0.00000 0.00000 0.00094 D23 -3.12672 -0.00000 0.00000 -0.00000 0.00000 -3.12672 D24 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D25 3.13375 0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 -0.00000 -0.00000 0.00000 0.00000 0.01559 D27 -3.13047 0.00000 0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00833 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90220 0.00000 -0.00000 -0.00000 -0.00000 -0.90220 D31 1.26400 -0.00000 -0.00000 -0.00000 -0.00000 1.26400 D32 -2.97265 0.00000 -0.00000 -0.00000 -0.00000 -2.97265 D33 -2.97260 0.00000 -0.00000 -0.00000 -0.00000 -2.97260 D34 -0.80639 -0.00000 -0.00000 -0.00000 -0.00000 -0.80640 D35 1.24014 0.00000 -0.00000 -0.00000 -0.00000 1.24014 D36 1.19358 0.00000 -0.00000 -0.00000 -0.00000 1.19358 D37 -2.92340 -0.00000 -0.00000 -0.00000 -0.00000 -2.92340 D38 -0.87687 0.00000 -0.00000 -0.00000 -0.00000 -0.87687 D39 1.23723 -0.00000 -0.00000 0.00000 -0.00000 1.23723 D40 -0.84653 0.00000 0.00000 -0.00000 -0.00000 -0.84653 D41 -2.95256 -0.00000 -0.00000 -0.00000 -0.00000 -2.95256 D42 -2.99179 0.00000 -0.00000 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D97 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 0.00000 -0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01007 -0.00000 0.00000 -0.00000 0.00000 0.01007 D104 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13141 -0.00000 -0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 -0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 0.00000 -0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.531370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719705 2.594771 2 9 0 -3.548505 -0.954837 1.778529 3 9 0 -6.994532 -0.945073 -1.382996 4 8 0 -0.814691 0.222581 -1.278026 5 7 0 -2.097949 2.014388 0.698572 6 7 0 1.549811 -1.063091 0.252818 7 7 0 -1.832678 2.723069 -0.422924 8 7 0 -3.638130 3.568446 0.633377 9 7 0 8.612147 1.019701 -1.665178 10 6 0 -1.509663 -0.228789 -0.144025 11 6 0 -0.881545 -1.592052 0.276933 12 6 0 -1.347334 0.810984 0.992391 13 6 0 -2.997372 -0.431840 -0.467393 14 6 0 -0.813231 -2.562910 -0.906230 15 6 0 0.483072 -1.423735 0.893570 16 6 0 -3.942579 -0.781203 0.494759 17 6 0 -3.470305 -0.266423 -1.769010 18 6 0 2.649741 -0.992356 1.080795 19 6 0 -5.287165 -0.959092 0.221184 20 6 0 -4.810817 -0.435684 -2.096706 21 6 0 -3.181654 2.524966 1.303398 22 6 0 2.404308 -1.311082 2.387671 23 6 0 -5.698476 -0.778909 -1.090275 24 6 0 3.943157 -0.575760 0.505416 25 6 0 -2.782850 3.642501 -0.414596 26 6 0 5.141586 -0.714005 1.215384 27 6 0 3.975156 -0.026203 -0.781519 28 6 0 6.343825 -0.303520 0.662313 29 6 0 5.172793 0.385674 -1.344618 30 6 0 6.363284 0.250387 -0.622604 31 6 0 7.607152 0.675834 -1.200135 32 1 0 -1.539512 -2.010871 1.044099 33 1 0 -0.290324 1.069778 1.080938 34 1 0 -1.705021 0.422725 1.945132 35 1 0 -0.146066 -2.170498 -1.674219 36 1 0 -1.805650 -2.709209 -1.339302 37 1 0 -0.434476 -3.531950 -0.572732 38 1 0 -0.993022 1.173775 -1.371710 39 1 0 -2.753563 -0.004791 -2.537704 40 1 0 -5.985370 -1.226415 1.003859 41 1 0 -5.166832 -0.304942 -3.111212 42 1 0 -3.589789 2.111647 2.214382 43 1 0 3.087510 -1.316030 3.223791 44 1 0 -2.853475 4.391693 -1.189580 45 1 0 5.144384 -1.157968 2.204982 46 1 0 3.046688 0.073390 -1.331447 47 1 0 7.268805 -0.414953 1.216591 48 1 0 5.191297 0.813171 -2.340745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606257 4.266449 6.290061 0.000000 5 N 5.064262 3.476595 6.088338 2.960449 0.000000 6 N 2.560557 5.322813 8.700322 3.096338 4.793300 7 N 5.959208 4.617083 6.404822 2.831950 1.352905 8 N 7.145806 4.666851 5.975203 4.777037 2.188951 9 N 9.352720 12.792161 15.732399 9.468398 11.012850 10 C 3.850645 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126262 6.367304 2.390661 3.829337 12 C 3.656303 2.929384 6.373150 2.405145 1.448424 13 C 5.007414 2.370958 4.132677 2.418572 2.855252 14 C 3.925558 4.156387 6.407276 2.810195 5.017722 15 C 1.747183 4.154110 7.831119 3.018340 4.303531 16 C 5.225520 1.354072 3.587092 3.732832 3.355522 17 C 6.241876 3.614563 3.609674 2.744536 3.629658 18 C 2.536185 6.237507 9.954120 4.363760 5.632687 19 C 6.530949 2.334156 2.342795 4.862819 4.386409 20 C 7.387512 4.108576 2.353183 4.131897 4.601748 21 C 5.927776 3.531198 5.813426 4.191329 1.341984 22 C 1.717087 5.994493 10.133611 5.113846 5.846547 23 C 7.486022 3.589340 1.339051 4.988947 4.895536 24 C 3.984184 7.608516 11.105653 5.143456 6.575799 25 C 7.091315 5.150878 6.302531 4.039185 2.087819 26 C 4.712210 8.711648 12.413313 6.524686 7.753843 27 C 4.967132 8.001354 11.024524 4.821934 6.575505 28 C 6.085795 9.976389 13.509502 7.435459 8.754287 29 C 6.286278 9.360131 12.239941 5.990075 7.725996 30 C 6.763711 10.269448 13.432742 7.207890 8.743549 31 C 8.195601 11.661055 14.692513 8.434391 9.979268 32 H 2.780063 2.385508 6.064978 3.302415 4.078474 33 H 3.339768 3.898903 7.421388 2.560745 2.075090 34 H 3.322124 2.307351 6.397362 3.349850 2.059537 35 H 4.385141 4.997589 6.963330 2.516120 5.191652 36 H 4.794229 3.979477 5.480746 3.095343 5.152741 37 H 3.836536 4.676228 7.098083 3.839076 5.928340 38 H 5.209745 4.580992 6.364571 0.972290 2.492701 39 H 6.446270 4.490478 4.494808 2.323297 3.870451 40 H 6.937742 2.571416 2.606653 5.834596 5.070311 41 H 8.340401 5.191427 2.595570 4.751840 5.414036 42 H 5.801123 3.097579 5.820390 4.844240 2.129021 43 H 2.454608 6.801171 11.090882 6.153118 6.660135 44 H 8.040624 6.154521 6.757724 4.641762 3.128502 45 H 4.447791 8.705713 12.659865 7.039022 8.048881 46 H 4.889544 7.363815 10.092870 3.864629 5.861376 47 H 6.789965 10.845341 14.507985 8.483659 9.690516 48 H 7.106666 9.822342 12.349216 6.127810 7.988333 6 7 8 9 10 6 N 0.000000 7 N 5.121804 0.000000 8 N 6.964962 2.256122 0.000000 9 N 7.608766 10.655470 12.721979 0.000000 10 C 3.195923 2.982547 4.421959 10.311337 0.000000 11 C 2.488347 4.473782 5.861446 10.036096 1.558918 12 C 3.528821 2.427909 3.602809 10.310068 1.548845 13 C 4.646941 3.363323 4.198160 11.761063 1.535929 14 C 3.029325 5.405038 6.924158 10.111817 2.552272 15 C 1.295592 4.928676 6.478725 8.865632 2.544698 16 C 5.504938 4.192105 4.362493 12.865836 2.575323 17 C 5.470286 3.664810 4.528338 12.151154 2.546784 18 C 1.378549 6.013123 7.780644 6.865786 4.402711 19 C 6.837840 5.089859 4.836095 14.165623 3.864744 20 C 6.809661 4.652804 4.986141 13.508528 3.841014 21 C 6.030309 2.199810 1.321419 12.254469 3.531820 22 C 2.312848 6.490445 7.962311 7.771448 4.785395 23 C 7.377148 5.258669 5.110332 14.434661 4.329455 24 C 2.455485 6.715979 8.640992 5.390403 5.502309 25 C 6.431174 1.322215 1.354708 11.759635 4.084250 26 C 3.734869 7.945936 9.785782 4.831994 6.806066 27 C 2.833247 6.435684 8.537303 4.834921 5.525456 28 C 4.871058 8.785965 10.706651 3.509047 7.895127 29 C 4.216245 7.442417 9.574699 3.511966 6.817199 30 C 5.065680 8.563167 10.612034 2.595417 7.902021 31 C 6.467327 9.690492 11.755226 1.159536 9.222257 32 H 3.326909 4.964705 5.975088 10.935297 2.142044 33 H 2.936155 2.715480 4.201364 9.316526 2.161850 34 H 3.957968 3.303872 3.918312 10.946903 2.197092 35 H 2.795679 5.325167 7.103168 9.321145 2.823318 36 H 4.062470 5.509095 6.830695 11.069845 2.769256 37 H 3.273254 6.411137 7.882494 10.185890 3.500098 38 H 3.756150 2.001382 4.092849 9.610886 1.934247 39 H 5.236987 3.572330 4.858624 11.445097 2.706873 40 H 7.574278 5.905843 5.351400 15.008541 4.727034 41 H 7.550150 5.245219 5.600180 13.917829 4.710083 42 H 6.351550 3.227485 2.150390 12.850315 3.920032 43 H 3.354874 7.336287 8.706468 7.738170 5.801575 44 H 7.157102 2.100975 2.148626 11.960645 4.924213 45 H 4.091565 8.405221 10.096607 5.634337 7.117411 46 H 2.458074 5.626227 7.795046 5.655194 4.718221 47 H 5.835737 9.765868 11.626213 3.488178 8.885236 48 H 4.848438 7.527415 9.715746 3.493030 7.128402 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863945 4.489798 17 C 3.555960 3.645977 1.394717 3.616391 4.904884 18 C 3.670941 4.385939 5.882258 4.290348 2.217115 19 C 4.451207 4.387505 2.448527 4.884607 5.827833 20 C 4.733976 4.805457 2.437880 4.682202 6.159809 21 C 4.826383 2.529661 3.451428 6.031447 5.402815 22 C 3.915481 4.530429 6.172731 4.771731 2.436428 23 C 5.072799 5.079143 2.793636 5.204051 6.524030 24 C 4.935869 5.490857 7.009852 5.344599 3.583562 25 C 5.611927 3.472435 4.080326 6.529030 6.168006 26 C 6.158714 6.669438 8.315889 6.586315 4.723245 27 C 5.211501 5.672436 6.991378 5.420247 4.117483 28 C 7.349476 7.778496 9.410136 7.667373 5.971331 29 C 6.572353 6.939348 8.257690 6.687212 5.502448 30 C 7.529361 7.897854 9.386768 7.713459 6.299076 31 C 8.909714 9.219992 10.687366 9.026555 7.716496 32 H 1.094018 2.828865 2.627415 2.153140 2.111452 33 H 2.842764 1.091827 3.461256 4.173570 2.617414 34 H 2.742322 1.089221 2.867182 4.223692 3.050074 35 H 2.163913 4.176493 3.550959 1.090368 2.747182 36 H 2.171227 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726995 38 H 3.221839 2.417876 2.722721 3.769856 3.749321 39 H 3.734438 3.886455 2.127910 3.601467 4.925733 40 H 5.168283 5.065817 3.424042 5.673242 6.472390 41 H 5.612474 5.716066 3.422344 5.377193 7.015082 42 H 4.980530 2.865936 3.743287 6.268889 5.552627 43 H 4.951117 5.401035 7.171640 5.816147 3.496374 44 H 6.468723 4.455439 4.879419 7.253233 7.020774 45 H 6.341736 6.891266 8.599828 6.866344 4.849564 46 H 4.559780 5.025107 6.126378 4.693598 3.710016 47 H 8.288348 8.705804 10.403388 8.627826 6.867908 48 H 7.036813 7.339175 8.491985 7.036342 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789943 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487643 4.161113 6.813683 4.212247 4.793780 22 C 6.644311 7.271890 1.367388 7.998520 8.540140 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888419 7.760678 1.475648 9.242651 9.133604 25 C 4.662730 4.193653 7.295968 5.277354 4.855280 26 C 9.112951 9.125328 2.510953 10.478901 10.492747 27 C 8.055398 7.514501 2.481610 9.363028 8.893296 28 C 10.298852 10.110878 3.780989 11.657800 11.491549 29 C 9.372028 8.678046 3.761301 10.661653 10.045533 30 C 10.417461 9.913668 4.270407 11.743414 11.291776 31 C 11.764009 11.132004 5.706262 13.075035 12.499811 32 H 2.754740 3.832055 4.311445 3.978485 4.800762 33 H 4.136267 4.474362 3.591153 5.461128 5.727015 34 H 2.925695 4.169653 4.659773 4.208703 5.169071 35 H 4.587823 3.832108 4.098129 5.611681 4.994795 36 H 3.412836 2.987127 5.353033 4.197496 3.843645 37 H 4.583986 4.616384 4.323897 5.549639 5.573304 38 H 4.000691 2.892914 4.896594 5.052336 4.206131 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383806 4.640787 7.060566 4.035265 5.154152 43 H 7.560146 8.308711 2.211072 8.903833 9.563800 44 H 5.548153 4.734371 8.026704 6.045164 5.287498 45 H 9.254173 9.528920 2.741253 10.620369 10.868866 46 H 7.274284 6.540499 2.666889 8.539894 7.911079 47 H 11.240565 11.147392 4.656993 12.607113 12.525798 48 H 9.695865 8.747328 4.628862 10.931723 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793709 8.833709 0.000000 24 C 7.811160 2.540008 9.774896 0.000000 25 C 2.087925 7.700474 5.339127 7.992455 0.000000 26 C 8.931686 3.037014 11.082744 1.399785 9.188726 27 C 7.878785 3.763276 9.707783 1.399728 7.698355 28 C 9.957212 4.417221 12.178447 2.421143 10.001351 29 C 9.021382 4.947067 10.936427 2.420534 8.646625 30 C 9.999451 5.212814 12.114628 2.794988 9.757124 31 C 11.228771 6.624936 13.385368 4.230869 10.833759 32 H 4.830910 4.224761 4.834281 5.692924 5.969448 33 H 3.244511 3.825844 6.113912 4.578360 3.881780 34 H 2.647958 4.482021 5.158033 5.913685 4.134851 35 H 6.334696 4.872572 5.753848 4.900586 6.506170 36 H 6.022776 5.793862 4.352260 6.403388 6.492629 37 H 6.910360 4.664219 5.962950 5.391209 7.550670 38 H 3.711068 5.643519 5.102301 5.563303 3.195960 39 H 4.619198 7.250472 3.371472 7.377848 4.220330 40 H 4.692910 8.503458 2.160548 9.962302 5.997874 41 H 5.606968 9.411280 2.142773 9.805368 5.342043 42 H 1.080417 6.904658 4.870588 8.178509 3.147410 43 H 7.598919 1.079762 9.802715 2.944435 8.502119 44 H 3.131663 8.541818 5.902459 8.587364 1.080221 45 H 9.148757 2.750425 11.338872 2.161119 9.630563 46 H 7.193391 4.020107 8.789907 2.144556 6.896571 47 H 10.856461 5.083090 13.175904 3.404637 10.961727 48 H 9.290658 5.885378 11.076351 3.404059 8.677683 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807956 6.138676 8.075135 7.516943 8.387214 33 H 5.718881 4.781656 6.787718 6.016391 6.916932 34 H 6.978590 6.316690 8.182724 7.624182 8.468796 35 H 6.199229 4.730685 7.145885 5.910407 7.024117 36 H 7.666247 6.397449 8.729705 7.633937 8.718047 37 H 6.498511 5.637261 7.608775 6.883680 7.779338 38 H 6.920274 5.145004 7.755577 6.216037 7.451781 39 H 8.770520 6.954156 9.648409 8.025150 9.319314 40 H 11.140757 10.190199 12.368405 11.516022 12.542551 41 H 11.187057 9.438278 12.113410 10.512166 11.808689 42 H 9.231426 8.412741 10.340147 9.613964 10.515533 43 H 2.935194 4.300474 4.264966 5.302317 5.289528 44 H 9.786369 8.143373 10.491180 8.971801 10.120302 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229739 3.324489 0.000000 34 H 9.832260 2.600317 1.779572 0.000000 35 H 8.272772 3.058827 4.255713 4.717505 0.000000 36 H 10.003936 2.497820 4.736509 4.539455 1.776682 37 H 9.097630 2.479703 4.891963 4.857302 1.774825 38 H 8.616286 4.034447 2.553445 3.474544 3.463093 39 H 10.468847 4.281074 4.507417 4.623638 3.497847 40 H 13.900820 4.514715 6.141009 4.682633 6.493140 41 H 12.953332 5.773583 6.576040 6.170920 5.545569 42 H 11.793726 4.750616 3.640970 2.545054 6.731806 43 H 6.630672 5.161704 4.657645 5.256100 5.930989 44 H 11.101011 6.907146 4.770757 5.186336 7.115286 45 H 4.585071 6.837364 5.980165 7.034235 6.637942 46 H 4.601958 5.569614 4.236512 5.782452 3.917424 47 H 2.672986 8.953387 7.704755 9.042235 8.149787 48 H 2.675109 8.045879 6.466987 8.128985 6.150934 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805641 0.000000 39 H 3.106217 4.656192 2.418277 0.000000 40 H 5.015889 6.213980 6.027253 4.947688 0.000000 41 H 4.496410 6.265193 4.757432 2.498574 4.295687 42 H 6.249198 7.040894 4.525799 5.268862 4.283320 43 H 6.834163 5.632786 6.630875 8.308568 9.340946 44 H 7.179357 8.307597 3.721485 4.599619 6.795814 45 H 7.954324 6.668970 7.476463 9.284419 11.194588 46 H 5.593577 5.068790 4.187090 5.924869 9.419194 47 H 9.702676 8.500464 8.802337 10.710313 13.280695 48 H 7.897298 7.324976 6.270157 7.989283 11.843318 41 42 43 44 45 41 H 0.000000 42 H 6.057138 0.000000 43 H 10.454124 7.573255 0.000000 44 H 5.576977 4.162660 9.346190 0.000000 45 H 11.632314 9.326106 2.300802 10.309585 0.000000 46 H 8.412646 7.795526 4.762600 7.312988 4.292191 47 H 13.167651 11.193228 4.724830 11.460979 2.458079 48 H 10.446752 9.977109 6.318503 8.879716 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782757152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360921683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2272 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3147 2906. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000017 -0.000001450 -0.000000883 2 9 -0.000000003 -0.000001025 -0.000000435 3 9 -0.000000033 0.000000714 -0.000000379 4 8 0.000000010 0.000000647 0.000000172 5 7 0.000000141 -0.000000561 0.000001254 6 7 0.000000079 -0.000000009 -0.000000534 7 7 -0.000000190 0.000000225 0.000001607 8 7 0.000000083 -0.000000278 0.000001928 9 7 0.000000057 0.000000953 0.000000464 10 6 0.000000073 0.000000064 -0.000000025 11 6 0.000000006 -0.000000175 -0.000000772 12 6 0.000000036 -0.000000576 0.000000554 13 6 -0.000000026 0.000000240 -0.000000187 14 6 -0.000000027 0.000000489 -0.000001328 15 6 0.000000018 -0.000000453 -0.000000730 16 6 0.000000007 -0.000000259 -0.000000251 17 6 -0.000000073 0.000000923 -0.000000122 18 6 0.000000012 -0.000000648 -0.000000570 19 6 -0.000000022 -0.000000145 -0.000000416 20 6 0.000000004 0.000001138 -0.000000109 21 6 0.000000061 -0.000000760 0.000001449 22 6 0.000000048 -0.000001341 -0.000000710 23 6 0.000000021 0.000000617 -0.000000316 24 6 -0.000000066 -0.000000248 -0.000000348 25 6 -0.000000047 0.000000362 0.000002049 26 6 0.000000053 -0.000000657 -0.000000364 27 6 -0.000000015 0.000000393 -0.000000021 28 6 0.000000053 -0.000000235 -0.000000293 29 6 0.000000093 0.000000660 0.000000268 30 6 0.000000103 0.000000363 0.000000051 31 6 -0.000000327 0.000000539 0.000000503 32 1 -0.000000013 -0.000000559 -0.000001044 33 1 0.000000011 -0.000000586 0.000000640 34 1 0.000000042 -0.000001112 0.000000318 35 1 -0.000000018 0.000000932 -0.000001164 36 1 -0.000000020 0.000000718 -0.000001399 37 1 0.000000007 0.000000308 -0.000001866 38 1 0.000000010 0.000000739 0.000000745 39 1 -0.000000064 0.000001322 0.000000105 40 1 0.000000004 -0.000000570 -0.000000525 41 1 -0.000000036 0.000001674 -0.000000036 42 1 -0.000000001 -0.000001261 0.000001303 43 1 0.000000051 -0.000001800 -0.000000714 44 1 -0.000000028 0.000000621 0.000002503 45 1 0.000000013 -0.000001192 -0.000000629 46 1 -0.000000004 0.000000666 0.000000055 47 1 -0.000000019 -0.000000631 -0.000000246 48 1 -0.000000045 0.000001220 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002503 RMS 0.000000701 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 0.000000063 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 26 34 64 80 DE= -1.77D-11 DEPred=-1.53D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00005 0.00165 0.00269 0.00295 0.00468 Eigenvalues --- 0.00574 0.00892 0.01211 0.01398 0.01515 Eigenvalues --- 0.01605 0.01790 0.01845 0.01984 0.02106 Eigenvalues --- 0.02117 0.02137 0.02152 0.02186 0.02199 Eigenvalues --- 0.02210 0.02213 0.02237 0.02248 0.02270 Eigenvalues --- 0.02279 0.02286 0.02311 0.02352 0.02467 Eigenvalues --- 0.02516 0.02687 0.02889 0.03838 0.03954 Eigenvalues --- 0.04814 0.04964 0.05140 0.05613 0.05639 Eigenvalues --- 0.05691 0.05796 0.06332 0.06638 0.07181 Eigenvalues --- 0.07834 0.08092 0.08466 0.09235 0.12219 Eigenvalues --- 0.13446 0.14618 0.15307 0.15677 0.15790 Eigenvalues --- 0.15963 0.15981 0.15995 0.16002 0.16008 Eigenvalues --- 0.16018 0.16035 0.16075 0.16319 0.16984 Eigenvalues --- 0.17447 0.18734 0.20163 0.21192 0.21961 Eigenvalues --- 0.22407 0.22495 0.22916 0.23302 0.23634 Eigenvalues --- 0.24161 0.24214 0.24545 0.24897 0.25059 Eigenvalues --- 0.25258 0.25857 0.26122 0.26976 0.27048 Eigenvalues --- 0.28092 0.29004 0.29527 0.29803 0.31281 Eigenvalues --- 0.32246 0.32628 0.33000 0.33514 0.34104 Eigenvalues --- 0.34507 0.34570 0.34684 0.34858 0.34995 Eigenvalues --- 0.35314 0.35476 0.35488 0.35504 0.35630 Eigenvalues --- 0.35650 0.35786 0.35868 0.36095 0.36239 Eigenvalues --- 0.37069 0.38599 0.40710 0.41375 0.42154 Eigenvalues --- 0.42882 0.43186 0.44522 0.45224 0.46009 Eigenvalues --- 0.46460 0.46774 0.47160 0.47417 0.47536 Eigenvalues --- 0.47890 0.48444 0.49476 0.50419 0.51272 Eigenvalues --- 0.52666 0.53463 0.54702 0.56200 0.61066 Eigenvalues --- 0.62006 0.64682 1.26999 Eigenvalue 1 is 4.75D-05 Eigenvector: D68 D64 D66 D15 D14 1 0.32935 0.32684 0.31557 -0.26151 -0.24607 D67 D63 D65 D13 D7 1 0.23220 0.22968 0.21841 -0.21680 0.21384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.22311054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.20744 0.50608 0.28648 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 0.00000 -0.00000 1.87700 A3 2.09642 0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 -0.00000 0.00000 0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 -0.00000 0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 -0.00000 -0.00000 -0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 0.00000 2.20905 A48 2.04733 0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 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-3.13864 D115 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.083677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719713 2.594768 2 9 0 -3.548504 -0.954834 1.778530 3 9 0 -6.994533 -0.945073 -1.382993 4 8 0 -0.814692 0.222580 -1.278028 5 7 0 -2.097945 2.014388 0.698572 6 7 0 1.549810 -1.063091 0.252817 7 7 0 -1.832675 2.723070 -0.422923 8 7 0 -3.638123 3.568449 0.633379 9 7 0 8.612144 1.019710 -1.665175 10 6 0 -1.509663 -0.228789 -0.144026 11 6 0 -0.881546 -1.592053 0.276931 12 6 0 -1.347332 0.810983 0.992390 13 6 0 -2.997373 -0.431839 -0.467393 14 6 0 -0.813233 -2.562910 -0.906232 15 6 0 0.483071 -1.423738 0.893568 16 6 0 -3.942579 -0.781200 0.494760 17 6 0 -3.470306 -0.266425 -1.769010 18 6 0 2.649740 -0.992359 1.080794 19 6 0 -5.287166 -0.959089 0.221185 20 6 0 -4.810818 -0.435686 -2.096705 21 6 0 -3.181649 2.524968 1.303399 22 6 0 2.404307 -1.311090 2.387669 23 6 0 -5.698477 -0.778908 -1.090273 24 6 0 3.943156 -0.575762 0.505416 25 6 0 -2.782845 3.642504 -0.414594 26 6 0 5.141584 -0.713997 1.215387 27 6 0 3.975155 -0.026211 -0.781522 28 6 0 6.343822 -0.303509 0.662317 29 6 0 5.172792 0.385668 -1.344620 30 6 0 6.363282 0.250391 -0.622602 31 6 0 7.607149 0.675841 -1.200132 32 1 0 -1.539513 -2.010872 1.044097 33 1 0 -0.290321 1.069776 1.080935 34 1 0 -1.705017 0.422724 1.945132 35 1 0 -0.146071 -2.170497 -1.674223 36 1 0 -1.805653 -2.709211 -1.339302 37 1 0 -0.434476 -3.531949 -0.572736 38 1 0 -0.993020 1.173775 -1.371710 39 1 0 -2.753564 -0.004795 -2.537705 40 1 0 -5.985370 -1.226411 1.003862 41 1 0 -5.166833 -0.304946 -3.111211 42 1 0 -3.589784 2.111648 2.214384 43 1 0 3.087510 -1.316043 3.223789 44 1 0 -2.853469 4.391696 -1.189578 45 1 0 5.144381 -1.157954 2.204988 46 1 0 3.046689 0.073376 -1.331453 47 1 0 7.268801 -0.414935 1.216598 48 1 0 5.191297 0.813160 -2.340749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606259 4.266449 6.290061 0.000000 5 N 5.064264 3.476594 6.088341 2.960450 0.000000 6 N 2.560557 5.322812 8.700322 3.096338 4.793296 7 N 5.959211 4.617082 6.404825 2.831950 1.352905 8 N 7.145808 4.666850 5.975209 4.777037 2.188951 9 N 9.352720 12.792157 15.732398 9.468396 11.012842 10 C 3.850646 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656305 2.929384 6.373152 2.405145 1.448424 13 C 5.007414 2.370958 4.132677 2.418572 2.855253 14 C 3.925556 4.156389 6.407275 2.810194 5.017722 15 C 1.747183 4.154110 7.831118 3.018341 4.303530 16 C 5.225520 1.354072 3.587092 3.732832 3.355522 17 C 6.241876 3.614563 3.609674 2.744536 3.629662 18 C 2.536185 6.237506 9.954120 4.363761 5.632685 19 C 6.530948 2.334156 2.342795 4.862819 4.386410 20 C 7.387511 4.108576 2.353183 4.131897 4.601752 21 C 5.927778 3.531196 5.813430 4.191329 1.341984 22 C 1.717087 5.994492 10.133611 5.113848 5.846548 23 C 7.486021 3.589340 1.339051 4.988947 4.895539 24 C 3.984184 7.608515 11.105653 5.143456 6.575795 25 C 7.091318 5.150877 6.302537 4.039186 2.087819 26 C 4.712210 8.711646 12.413312 6.524686 7.753835 27 C 4.967132 8.001354 11.024524 4.821934 6.575505 28 C 6.085795 9.976386 13.509501 7.435458 8.754279 29 C 6.286278 9.360130 12.239940 5.990075 7.725994 30 C 6.763711 10.269445 13.432741 7.207889 8.743543 31 C 8.195601 11.661052 14.692513 8.434389 9.979260 32 H 2.780062 2.385510 6.064977 3.302415 4.078474 33 H 3.339772 3.898903 7.421389 2.560745 2.075090 34 H 3.322125 2.307350 6.397364 3.349851 2.059538 35 H 4.385141 4.997589 6.963326 2.516116 5.191650 36 H 4.794227 3.979478 5.480745 3.095345 5.152742 37 H 3.836533 4.676233 7.098084 3.839075 5.928339 38 H 5.209746 4.580992 6.364574 0.972290 2.492701 39 H 6.446269 4.490478 4.494808 2.323297 3.870455 40 H 6.937741 2.571416 2.606653 5.834597 5.070311 41 H 8.340400 5.191427 2.595570 4.751840 5.414041 42 H 5.801125 3.097577 5.820394 4.844240 2.129021 43 H 2.454608 6.801171 11.090881 6.153121 6.660137 44 H 8.040627 6.154521 6.757731 4.641763 3.128502 45 H 4.447792 8.705710 12.659865 7.039022 8.048872 46 H 4.889544 7.363816 10.092870 3.864631 5.861380 47 H 6.789965 10.845338 14.507985 8.483657 9.690505 48 H 7.106666 9.822341 12.349216 6.127810 7.988333 6 7 8 9 10 6 N 0.000000 7 N 5.121801 0.000000 8 N 6.964958 2.256122 0.000000 9 N 7.608766 10.655461 12.721968 0.000000 10 C 3.195922 2.982548 4.421959 10.311334 0.000000 11 C 2.488347 4.473782 5.861447 10.036096 1.558918 12 C 3.528817 2.427909 3.602809 10.310061 1.548845 13 C 4.646940 3.363324 4.198162 11.761061 1.535929 14 C 3.029327 5.405037 6.924159 10.111819 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504938 4.192105 4.362494 12.865833 2.575323 17 C 5.470285 3.664814 4.528344 12.151153 2.546784 18 C 1.378549 6.013121 7.780642 6.865786 4.402710 19 C 6.837840 5.089860 4.836098 14.165621 3.864744 20 C 6.809661 4.652808 4.986148 13.508527 3.841014 21 C 6.030306 2.199810 1.321419 12.254459 3.531820 22 C 2.312847 6.490446 7.962311 7.771448 4.785396 23 C 7.377148 5.258672 5.110337 14.434660 4.329455 24 C 2.455485 6.715975 8.640987 5.390402 5.502308 25 C 6.431171 1.322215 1.354708 11.759624 4.084251 26 C 3.734870 7.945928 9.785773 4.831993 6.806065 27 C 2.833245 6.435684 8.537302 4.834920 5.525456 28 C 4.871059 8.785956 10.706640 3.509047 7.895125 29 C 4.216243 7.442415 9.574696 3.511966 6.817198 30 C 5.065679 8.563160 10.612026 2.595417 7.902019 31 C 6.467326 9.690484 11.755216 1.159536 9.222254 32 H 3.326910 4.964705 5.975088 10.935297 2.142043 33 H 2.936151 2.715479 4.201363 9.316518 2.161850 34 H 3.957964 3.303872 3.918313 10.946895 2.197092 35 H 2.795682 5.325165 7.103165 9.321149 2.823316 36 H 4.062473 5.509097 6.830698 11.069848 2.769257 37 H 3.273253 6.411136 7.882495 10.185890 3.500098 38 H 3.756148 2.001382 4.092850 9.610881 1.934247 39 H 5.236986 3.572336 4.858631 11.445096 2.706873 40 H 7.574278 5.905844 5.351403 15.008539 4.727035 41 H 7.550150 5.245225 5.600188 13.917828 4.710083 42 H 6.351547 3.227485 2.150391 12.850306 3.920032 43 H 3.354874 7.336290 8.706470 7.738171 5.801577 44 H 7.157099 2.100975 2.148626 11.960634 4.924214 45 H 4.091566 8.405211 10.096595 5.634337 7.117410 46 H 2.458071 5.626232 7.795050 5.655193 4.718222 47 H 5.835738 9.765857 11.626198 3.488178 8.885233 48 H 4.848436 7.527415 9.715746 3.493030 7.128401 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489797 17 C 3.555959 3.645978 1.394717 3.616388 4.904883 18 C 3.670941 4.385937 5.882258 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827832 20 C 4.733975 4.805458 2.437880 4.682200 6.159808 21 C 4.826383 2.529662 3.451430 6.031448 5.402814 22 C 3.915480 4.530430 6.172731 4.771730 2.436427 23 C 5.072798 5.079144 2.793636 5.204051 6.524030 24 C 4.935869 5.490853 7.009851 5.344600 3.583562 25 C 5.611927 3.472436 4.080328 6.529030 6.168005 26 C 6.158715 6.669432 8.315888 6.586319 4.723245 27 C 5.211499 5.672435 6.991378 5.420245 4.117482 28 C 7.349477 7.778489 9.410135 7.667378 5.971331 29 C 6.572352 6.939346 8.257690 6.687211 5.502447 30 C 7.529361 7.897849 9.386766 7.713461 6.299076 31 C 8.909714 9.219986 10.687364 9.026557 7.716496 32 H 1.094018 2.828865 2.627414 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742322 1.089221 2.867183 4.223691 3.050072 35 H 2.163913 4.176491 3.550957 1.090368 2.747184 36 H 2.171226 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769855 3.749320 39 H 3.734436 3.886457 2.127910 3.601463 4.925732 40 H 5.168283 5.065818 3.424042 5.673244 6.472390 41 H 5.612472 5.716068 3.422344 5.377190 7.015081 42 H 4.980531 2.865937 3.743288 6.268890 5.552626 43 H 4.951116 5.401037 7.171641 5.816145 3.496374 44 H 6.468723 4.455439 4.879421 7.253233 7.020774 45 H 6.341738 6.891259 8.599827 6.866350 4.849565 46 H 4.559778 5.025109 6.126379 4.693592 3.710014 47 H 8.288349 8.705796 10.403386 8.627832 6.867908 48 H 7.036811 7.339174 8.491984 7.036339 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789943 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487644 4.161117 6.813680 4.212249 4.793785 22 C 6.644310 7.271890 1.367388 7.998520 8.540139 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888418 7.760678 1.475648 9.242650 9.133604 25 C 4.662732 4.193658 7.295966 5.277357 4.855287 26 C 9.112950 9.125327 2.510953 10.478900 10.492746 27 C 8.055397 7.514501 2.481610 9.363027 8.893296 28 C 10.298851 10.110877 3.780989 11.657799 11.491548 29 C 9.372027 8.678046 3.761301 10.661653 10.045533 30 C 10.417459 9.913667 4.270407 11.743413 11.291775 31 C 11.764007 11.132003 5.706261 13.075034 12.499810 32 H 2.754740 3.832053 4.311445 3.978484 4.800759 33 H 4.136267 4.474363 3.591151 5.461128 5.727016 34 H 2.925696 4.169654 4.659770 4.208704 5.169073 35 H 4.587822 3.832103 4.098132 5.611679 4.994790 36 H 3.412838 2.987126 5.353034 4.197497 3.843643 37 H 4.583989 4.616382 4.323895 5.549642 5.573303 38 H 4.000692 2.892917 4.896593 5.052337 4.206134 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383806 4.640790 7.060564 4.035266 5.154156 43 H 7.560146 8.308711 2.211072 8.903833 9.563800 44 H 5.548154 4.734377 8.026703 6.045167 5.287506 45 H 9.254171 9.528920 2.741253 10.620367 10.868866 46 H 7.274285 6.540500 2.666888 8.539895 7.911079 47 H 11.240563 11.147391 4.656993 12.607111 12.525798 48 H 9.695864 8.747328 4.628862 10.931722 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793713 8.833709 0.000000 24 C 7.811155 2.540008 9.774896 0.000000 25 C 2.087925 7.700475 5.339132 7.992451 0.000000 26 C 8.931677 3.037013 11.082744 1.399785 9.188717 27 C 7.878785 3.763276 9.707782 1.399728 7.698355 28 C 9.957202 4.417220 12.178446 2.421144 10.001340 29 C 9.021380 4.947068 10.936426 2.420534 8.646623 30 C 9.999444 5.212814 12.114627 2.794988 9.757116 31 C 11.228762 6.624936 13.385367 4.230869 10.833750 32 H 4.830910 4.224760 4.834279 5.692924 5.969448 33 H 3.244511 3.825846 6.113913 4.578356 3.881779 34 H 2.647959 4.482020 5.158035 5.913681 4.134851 35 H 6.334694 4.872574 5.753845 4.900590 6.506168 36 H 6.022778 5.793861 4.352260 6.403390 6.492632 37 H 6.910361 4.664215 5.962951 5.391208 7.550670 38 H 3.711068 5.643520 5.102303 5.563301 3.195961 39 H 4.619203 7.250472 3.371472 7.377848 4.220337 40 H 4.692912 8.503457 2.160548 9.962301 5.997876 41 H 5.606974 9.411279 2.142773 9.805368 5.342051 42 H 1.080417 6.904658 4.870591 8.178504 3.147410 43 H 7.598921 1.079762 9.802714 2.944435 8.502121 44 H 3.131663 8.541819 5.902464 8.587360 1.080221 45 H 9.148746 2.750424 11.338871 2.161119 9.630551 46 H 7.193395 4.020108 8.789908 2.144556 6.896576 47 H 10.856448 5.083090 13.175903 3.404638 10.961714 48 H 9.290657 5.885379 11.076350 3.404059 8.677683 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807957 6.138675 8.075136 7.516942 8.387214 33 H 5.718874 4.781654 6.787710 6.016388 6.916925 34 H 6.978583 6.316688 8.182716 7.624179 8.468790 35 H 6.199237 4.730685 7.145892 5.910408 7.024121 36 H 7.666252 6.397449 8.729710 7.633937 8.718050 37 H 6.498514 5.637255 7.608778 6.883675 7.779338 38 H 6.920270 5.145003 7.755572 6.216035 7.451777 39 H 8.770520 6.954157 9.648409 8.025150 9.319314 40 H 11.140755 10.190198 12.368403 11.516022 12.542549 41 H 11.187057 9.438279 12.113410 10.512167 11.808689 42 H 9.231417 8.412740 10.340137 9.613962 10.515526 43 H 2.935193 4.300476 4.264966 5.302319 5.289529 44 H 9.786360 8.143372 10.491169 8.971798 10.120294 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229732 3.324489 0.000000 34 H 9.832253 2.600317 1.779572 0.000000 35 H 8.272776 3.058828 4.255711 4.717503 0.000000 36 H 10.003939 2.497819 4.736509 4.539455 1.776682 37 H 9.097630 2.479704 4.891961 4.857301 1.774825 38 H 8.616281 4.034446 2.553443 3.474544 3.463090 39 H 10.468846 4.281071 4.507419 4.623640 3.497840 40 H 13.900818 4.514714 6.141010 4.682634 6.493139 41 H 12.953332 5.773580 6.576042 6.170922 5.545563 42 H 11.793718 4.750617 3.640970 2.545056 6.731805 43 H 6.630673 5.161703 4.657648 5.256100 5.930991 44 H 11.101001 6.907146 4.770756 5.186336 7.115284 45 H 4.585071 6.837367 5.980156 7.034226 6.637952 46 H 4.601957 5.569611 4.236515 5.782453 3.917419 47 H 2.672986 8.953389 7.704745 9.042226 8.149796 48 H 2.675109 8.045877 6.466986 8.128983 6.150932 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805640 0.000000 39 H 3.106215 4.656188 2.418281 0.000000 40 H 5.015890 6.213984 6.027254 4.947688 0.000000 41 H 4.496408 6.265191 4.757436 2.498574 4.295687 42 H 6.249199 7.040895 4.525799 5.268865 4.283321 43 H 6.834161 5.632781 6.630877 8.308569 9.340945 44 H 7.179361 8.307598 3.721486 4.599626 6.795816 45 H 7.954330 6.668977 7.476459 9.284420 11.194586 46 H 5.593574 5.068780 4.187093 5.924870 9.419195 47 H 9.702682 8.500469 8.802331 10.710313 13.280693 48 H 7.897297 7.324969 6.270156 7.989283 11.843317 41 42 43 44 45 41 H 0.000000 42 H 6.057142 0.000000 43 H 10.454124 7.573257 0.000000 44 H 5.576987 4.162660 9.346192 0.000000 45 H 11.632315 9.326095 2.300798 10.309574 0.000000 46 H 8.412646 7.795530 4.762602 7.312994 4.292191 47 H 13.167651 11.193215 4.724829 11.460965 2.458079 48 H 10.446752 9.977108 6.318505 8.879716 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782657293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360821892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3608. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1528 433. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000020 -0.000001405 -0.000000892 2 9 0.000000028 -0.000001009 -0.000000421 3 9 0.000000001 0.000000743 -0.000000373 4 8 0.000000010 0.000000711 0.000000211 5 7 0.000000044 -0.000000431 0.000001152 6 7 -0.000000001 -0.000000241 -0.000000537 7 7 0.000000051 0.000000288 0.000001583 8 7 -0.000000000 -0.000000388 0.000002004 9 7 0.000000076 0.000000894 0.000000460 10 6 0.000000024 0.000000084 -0.000000077 11 6 0.000000008 -0.000000173 -0.000000811 12 6 0.000000036 -0.000000554 0.000000510 13 6 0.000000016 0.000000236 -0.000000140 14 6 -0.000000005 0.000000484 -0.000001345 15 6 0.000000026 -0.000000491 -0.000000732 16 6 -0.000000022 -0.000000316 -0.000000281 17 6 -0.000000059 0.000000982 -0.000000088 18 6 -0.000000013 -0.000000620 -0.000000538 19 6 0.000000003 -0.000000163 -0.000000419 20 6 -0.000000044 0.000001139 -0.000000101 21 6 -0.000000030 -0.000000681 0.000001473 22 6 0.000000021 -0.000001248 -0.000000669 23 6 -0.000000004 0.000000572 -0.000000331 24 6 0.000000013 -0.000000290 -0.000000301 25 6 -0.000000062 0.000000160 0.000002107 26 6 0.000000108 -0.000000704 -0.000000410 27 6 0.000000022 0.000000531 -0.000000061 28 6 0.000000036 -0.000000327 -0.000000490 29 6 0.000000225 0.000000765 0.000000372 30 6 0.000000168 0.000000387 0.000000029 31 6 -0.000000520 0.000000513 0.000000566 32 1 0.000000011 -0.000000591 -0.000001013 33 1 0.000000016 -0.000000606 0.000000650 34 1 0.000000007 -0.000001085 0.000000317 35 1 -0.000000013 0.000000896 -0.000001120 36 1 -0.000000009 0.000000720 -0.000001413 37 1 -0.000000011 0.000000299 -0.000001871 38 1 -0.000000032 0.000000721 0.000000717 39 1 -0.000000031 0.000001398 0.000000099 40 1 0.000000019 -0.000000582 -0.000000543 41 1 -0.000000034 0.000001700 -0.000000034 42 1 0.000000011 -0.000001247 0.000001277 43 1 0.000000047 -0.000001750 -0.000000690 44 1 -0.000000020 0.000000619 0.000002503 45 1 0.000000020 -0.000001265 -0.000000636 46 1 -0.000000040 0.000000769 0.000000088 47 1 -0.000000042 -0.000000735 -0.000000281 48 1 -0.000000074 0.000001294 0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002503 RMS 0.000000706 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 0.000000089 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 25 26 34 64 72 81 DE= -2.27D-12 DEPred=-1.08D-11 R= 2.10D-01 Trust test= 2.10D-01 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 0 Eigenvalues --- 0.00000 0.00010 0.00169 0.00419 0.00494 Eigenvalues --- 0.00564 0.00876 0.01053 0.01210 0.01512 Eigenvalues --- 0.01622 0.01794 0.01847 0.01981 0.02095 Eigenvalues --- 0.02108 0.02139 0.02150 0.02179 0.02197 Eigenvalues --- 0.02211 0.02214 0.02234 0.02247 0.02266 Eigenvalues --- 0.02278 0.02287 0.02310 0.02338 0.02428 Eigenvalues --- 0.02514 0.02798 0.02968 0.03849 0.04368 Eigenvalues --- 0.04839 0.05085 0.05240 0.05560 0.05636 Eigenvalues --- 0.05695 0.05812 0.06327 0.06615 0.07206 Eigenvalues --- 0.08020 0.08111 0.08589 0.09254 0.12334 Eigenvalues --- 0.13469 0.14695 0.15332 0.15719 0.15879 Eigenvalues --- 0.15968 0.15992 0.16000 0.16006 0.16013 Eigenvalues --- 0.16022 0.16052 0.16085 0.16364 0.17042 Eigenvalues --- 0.17440 0.18988 0.20729 0.21155 0.21976 Eigenvalues --- 0.22445 0.22598 0.22913 0.23220 0.23511 Eigenvalues --- 0.24099 0.24229 0.24527 0.24917 0.25093 Eigenvalues --- 0.25217 0.25838 0.26305 0.27076 0.27426 Eigenvalues --- 0.27852 0.28525 0.29624 0.30274 0.31352 Eigenvalues --- 0.32431 0.32625 0.33248 0.33817 0.34190 Eigenvalues --- 0.34509 0.34573 0.34742 0.34873 0.35052 Eigenvalues --- 0.35392 0.35451 0.35490 0.35505 0.35639 Eigenvalues --- 0.35648 0.35815 0.35979 0.36092 0.36302 Eigenvalues --- 0.37148 0.39894 0.41021 0.41180 0.42309 Eigenvalues --- 0.42965 0.44056 0.44668 0.45404 0.46122 Eigenvalues --- 0.46520 0.46885 0.47161 0.47523 0.47894 Eigenvalues --- 0.48217 0.49561 0.50183 0.50959 0.52019 Eigenvalues --- 0.53486 0.53598 0.55612 0.56197 0.61251 Eigenvalues --- 0.63297 0.65504 1.27137 Eigenvalue 1 is 5.57D-07 Eigenvector: D92 D91 D90 D89 D68 1 -0.29169 -0.28485 -0.25044 -0.24360 -0.18330 D13 D19 D30 D32 D14 1 -0.17594 0.17271 -0.17063 -0.17005 -0.16937 Eigenvalue 2 is 9.67D-05 Eigenvector: D66 D64 D68 D15 D14 1 0.31359 0.31187 0.31031 -0.24385 -0.23384 D65 D63 D13 D67 D19 1 0.20362 0.20190 -0.20048 0.20034 0.19571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.55597039D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.31787 0.55439 0.12775 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 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D115 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 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=-2.115093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719710 2.594769 2 9 0 -3.548504 -0.954835 1.778530 3 9 0 -6.994532 -0.945075 -1.382994 4 8 0 -0.814692 0.222582 -1.278028 5 7 0 -2.097947 2.014388 0.698573 6 7 0 1.549810 -1.063090 0.252817 7 7 0 -1.832676 2.723070 -0.422922 8 7 0 -3.638126 3.568448 0.633379 9 7 0 8.612145 1.019704 -1.665176 10 6 0 -1.509663 -0.228788 -0.144026 11 6 0 -0.881545 -1.592052 0.276931 12 6 0 -1.347333 0.810984 0.992390 13 6 0 -2.997373 -0.431839 -0.467393 14 6 0 -0.813232 -2.562908 -0.906232 15 6 0 0.483071 -1.423736 0.893568 16 6 0 -3.942579 -0.781201 0.494759 17 6 0 -3.470306 -0.266424 -1.769010 18 6 0 2.649741 -0.992358 1.080794 19 6 0 -5.287166 -0.959091 0.221185 20 6 0 -4.810818 -0.435686 -2.096705 21 6 0 -3.181651 2.524967 1.303399 22 6 0 2.404307 -1.311088 2.387670 23 6 0 -5.698477 -0.778909 -1.090274 24 6 0 3.943157 -0.575761 0.505417 25 6 0 -2.782847 3.642504 -0.414593 26 6 0 5.141585 -0.713998 1.215387 27 6 0 3.975156 -0.026210 -0.781522 28 6 0 6.343823 -0.303511 0.662317 29 6 0 5.172793 0.385667 -1.344620 30 6 0 6.363283 0.250389 -0.622603 31 6 0 7.607150 0.675837 -1.200133 32 1 0 -1.539513 -2.010871 1.044097 33 1 0 -0.290322 1.069777 1.080936 34 1 0 -1.705018 0.422724 1.945132 35 1 0 -0.146072 -2.170494 -1.674224 36 1 0 -1.805652 -2.709212 -1.339300 37 1 0 -0.434473 -3.531947 -0.572736 38 1 0 -0.993020 1.173777 -1.371709 39 1 0 -2.753564 -0.004793 -2.537705 40 1 0 -5.985370 -1.226414 1.003861 41 1 0 -5.166833 -0.304945 -3.111211 42 1 0 -3.589787 2.111647 2.214383 43 1 0 3.087510 -1.316040 3.223789 44 1 0 -2.853471 4.391696 -1.189578 45 1 0 5.144382 -1.157955 2.204988 46 1 0 3.046689 0.073377 -1.331452 47 1 0 7.268802 -0.414938 1.216597 48 1 0 5.191298 0.813159 -2.340749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606258 4.266449 6.290062 0.000000 5 N 5.064263 3.476595 6.088341 2.960450 0.000000 6 N 2.560557 5.322812 8.700322 3.096338 4.793297 7 N 5.959209 4.617082 6.404825 2.831950 1.352905 8 N 7.145807 4.666851 5.975208 4.777037 2.188951 9 N 9.352720 12.792158 15.732399 9.468397 11.012846 10 C 3.850646 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367303 2.390661 3.829337 12 C 3.656304 2.929384 6.373152 2.405145 1.448424 13 C 5.007414 2.370958 4.132677 2.418572 2.855253 14 C 3.925557 4.156388 6.407274 2.810194 5.017722 15 C 1.747183 4.154109 7.831118 3.018340 4.303530 16 C 5.225520 1.354072 3.587092 3.732832 3.355522 17 C 6.241876 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237506 9.954120 4.363761 5.632686 19 C 6.530947 2.334156 2.342795 4.862819 4.386410 20 C 7.387511 4.108576 2.353183 4.131897 4.601751 21 C 5.927777 3.531197 5.813430 4.191329 1.341984 22 C 1.717087 5.994492 10.133611 5.113847 5.846548 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608515 11.105653 5.143457 6.575797 25 C 7.091317 5.150878 6.302537 4.039186 2.087819 26 C 4.712210 8.711646 12.413312 6.524686 7.753838 27 C 4.967132 8.001354 11.024525 4.821935 6.575507 28 C 6.085795 9.976387 13.509502 7.435459 8.754282 29 C 6.286278 9.360131 12.239941 5.990076 7.725997 30 C 6.763711 10.269446 13.432742 7.207890 8.743546 31 C 8.195600 11.661053 14.692513 8.434390 9.979264 32 H 2.780062 2.385508 6.064976 3.302415 4.078473 33 H 3.339771 3.898903 7.421389 2.560745 2.075090 34 H 3.322124 2.307351 6.397364 3.349851 2.059538 35 H 4.385143 4.997587 6.963324 2.516115 5.191649 36 H 4.794226 3.979477 5.480745 3.095347 5.152742 37 H 3.836533 4.676232 7.098085 3.839074 5.928339 38 H 5.209745 4.580993 6.364575 0.972290 2.492701 39 H 6.446269 4.490478 4.494808 2.323297 3.870455 40 H 6.937740 2.571416 2.606653 5.834597 5.070312 41 H 8.340400 5.191427 2.595570 4.751840 5.414040 42 H 5.801124 3.097578 5.820392 4.844240 2.129021 43 H 2.454608 6.801171 11.090881 6.153120 6.660137 44 H 8.040626 6.154522 6.757731 4.641763 3.128502 45 H 4.447792 8.705711 12.659865 7.039022 8.048874 46 H 4.889544 7.363816 10.092871 3.864632 5.861383 47 H 6.789965 10.845339 14.507985 8.483658 9.690508 48 H 7.106666 9.822342 12.349216 6.127811 7.988336 6 7 8 9 10 6 N 0.000000 7 N 5.121802 0.000000 8 N 6.964959 2.256122 0.000000 9 N 7.608765 10.655466 12.721974 0.000000 10 C 3.195922 2.982547 4.421959 10.311335 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558917 12 C 3.528818 2.427909 3.602809 10.310064 1.548845 13 C 4.646940 3.363324 4.198161 11.761062 1.535929 14 C 3.029327 5.405037 6.924158 10.111817 2.552272 15 C 1.295592 4.928675 6.478724 8.865631 2.544698 16 C 5.504938 4.192106 4.362494 12.865834 2.575323 17 C 5.470286 3.664814 4.528342 12.151154 2.546785 18 C 1.378549 6.013122 7.780643 6.865786 4.402711 19 C 6.837840 5.089861 4.836098 14.165621 3.864745 20 C 6.809661 4.652807 4.986146 13.508528 3.841014 21 C 6.030307 2.199810 1.321419 12.254464 3.531820 22 C 2.312847 6.490446 7.962312 7.771448 4.785396 23 C 7.377148 5.258672 5.110336 14.434660 4.329455 24 C 2.455484 6.715977 8.640989 5.390402 5.502309 25 C 6.431172 1.322215 1.354708 11.759629 4.084251 26 C 3.734870 7.945931 9.785776 4.831993 6.806065 27 C 2.833245 6.435686 8.537305 4.834920 5.525457 28 C 4.871058 8.785960 10.706644 3.509046 7.895126 29 C 4.216243 7.442418 9.574700 3.511966 6.817199 30 C 5.065679 8.563164 10.612031 2.595417 7.902020 31 C 6.467326 9.690488 11.755221 1.159536 9.222255 32 H 3.326910 4.964705 5.975088 10.935296 2.142043 33 H 2.936153 2.715479 4.201364 9.316521 2.161850 34 H 3.957965 3.303872 3.918314 10.946898 2.197092 35 H 2.795683 5.325163 7.103164 9.321148 2.823315 36 H 4.062473 5.509098 6.830698 11.069847 2.769258 37 H 3.273251 6.411136 7.882495 10.185885 3.500098 38 H 3.756147 2.001382 4.092849 9.610882 1.934247 39 H 5.236987 3.572335 4.858629 11.445097 2.706873 40 H 7.574278 5.905845 5.351403 15.008539 4.727035 41 H 7.550150 5.245224 5.600186 13.917829 4.710083 42 H 6.351548 3.227485 2.150391 12.850310 3.920032 43 H 3.354874 7.336290 8.706471 7.738171 5.801577 44 H 7.157100 2.100975 2.148626 11.960639 4.924213 45 H 4.091566 8.405214 10.096598 5.634337 7.117410 46 H 2.458071 5.626234 7.795053 5.655193 4.718223 47 H 5.835738 9.765860 11.626203 3.488178 8.885234 48 H 4.848436 7.527419 9.715750 3.493030 7.128402 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863945 4.489797 17 C 3.555959 3.645978 1.394717 3.616389 4.904883 18 C 3.670941 4.385938 5.882258 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827832 20 C 4.733975 4.805458 2.437880 4.682200 6.159808 21 C 4.826382 2.529662 3.451429 6.031447 5.402814 22 C 3.915480 4.530430 6.172731 4.771730 2.436427 23 C 5.072798 5.079144 2.793636 5.204050 6.524029 24 C 4.935869 5.490855 7.009852 5.344599 3.583562 25 C 5.611927 3.472436 4.080328 6.529030 6.168005 26 C 6.158715 6.669434 8.315888 6.586318 4.723245 27 C 5.211499 5.672437 6.991378 5.420245 4.117482 28 C 7.349477 7.778491 9.410136 7.667376 5.971331 29 C 6.572352 6.939348 8.257691 6.687210 5.502447 30 C 7.529361 7.897852 9.386767 7.713459 6.299076 31 C 8.909713 9.219989 10.687365 9.026555 7.716495 32 H 1.094018 2.828864 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742321 1.089221 2.867183 4.223691 3.050071 35 H 2.163913 4.176490 3.550955 1.090368 2.747185 36 H 2.171226 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726993 38 H 3.221839 2.417875 2.722723 3.769855 3.749319 39 H 3.734436 3.886457 2.127910 3.601464 4.925732 40 H 5.168283 5.065818 3.424042 5.673243 6.472390 41 H 5.612472 5.716068 3.422344 5.377190 7.015081 42 H 4.980530 2.865937 3.743287 6.268889 5.552626 43 H 4.951116 5.401037 7.171641 5.816145 3.496374 44 H 6.468723 4.455439 4.879421 7.253233 7.020773 45 H 6.341738 6.891260 8.599828 6.866349 4.849565 46 H 4.559778 5.025111 6.126380 4.693592 3.710014 47 H 8.288349 8.705798 10.403386 8.627830 6.867908 48 H 7.036811 7.339177 8.491985 7.036338 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789944 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487644 4.161116 6.813682 4.212249 4.793783 22 C 6.644310 7.271890 1.367388 7.998520 8.540139 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888419 7.760679 1.475648 9.242650 9.133605 25 C 4.662732 4.193658 7.295967 5.277357 4.855286 26 C 9.112950 9.125328 2.510953 10.478900 10.492747 27 C 8.055398 7.514502 2.481610 9.363028 8.893296 28 C 10.298851 10.110878 3.780989 11.657799 11.491549 29 C 9.372028 8.678046 3.761301 10.661654 10.045534 30 C 10.417460 9.913668 4.270407 11.743414 11.291776 31 C 11.764008 11.132004 5.706261 13.075034 12.499811 32 H 2.754739 3.832053 4.311445 3.978484 4.800759 33 H 4.136267 4.474363 3.591152 5.461129 5.727016 34 H 2.925696 4.169655 4.659771 4.208704 5.169073 35 H 4.587820 3.832101 4.098133 5.611677 4.994788 36 H 3.412837 2.987128 5.353034 4.197496 3.843644 37 H 4.583990 4.616383 4.323893 5.549642 5.573304 38 H 4.000693 2.892918 4.896592 5.052338 4.206135 39 H 3.348493 1.083079 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383806 4.640789 7.060565 4.035265 5.154154 43 H 7.560146 8.308711 2.211072 8.903833 9.563800 44 H 5.548155 4.734376 8.026704 6.045167 5.287505 45 H 9.254171 9.528921 2.741253 10.620368 10.868866 46 H 7.274285 6.540501 2.666888 8.539895 7.911080 47 H 11.240563 11.147392 4.656993 12.607112 12.525798 48 H 9.695865 8.747329 4.628862 10.931723 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862499 0.000000 23 C 4.793712 8.833709 0.000000 24 C 7.811157 2.540008 9.774896 0.000000 25 C 2.087925 7.700475 5.339132 7.992453 0.000000 26 C 8.931680 3.037013 11.082744 1.399785 9.188719 27 C 7.878787 3.763276 9.707783 1.399728 7.698357 28 C 9.957205 4.417221 12.178447 2.421144 10.001344 29 C 9.021383 4.947068 10.936427 2.420534 8.646626 30 C 9.999448 5.212814 12.114628 2.794988 9.757120 31 C 11.228766 6.624936 13.385368 4.230868 10.833754 32 H 4.830909 4.224760 4.834279 5.692924 5.969448 33 H 3.244511 3.825846 6.113913 4.578358 3.881779 34 H 2.647960 4.482020 5.158035 5.913682 4.134852 35 H 6.334693 4.872575 5.753843 4.900591 6.506166 36 H 6.022778 5.793860 4.352259 6.403390 6.492633 37 H 6.910360 4.664214 5.962952 5.391205 7.550670 38 H 3.711068 5.643519 5.102304 5.563301 3.195961 39 H 4.619202 7.250472 3.371472 7.377849 4.220336 40 H 4.692912 8.503457 2.160548 9.962301 5.997877 41 H 5.606972 9.411280 2.142773 9.805369 5.342050 42 H 1.080417 6.904659 4.870590 8.178507 3.147411 43 H 7.598922 1.079762 9.802714 2.944435 8.502122 44 H 3.131663 8.541819 5.902464 8.587362 1.080221 45 H 9.148749 2.750424 11.338871 2.161119 9.630554 46 H 7.193397 4.020107 8.789908 2.144556 6.896578 47 H 10.856452 5.083090 13.175904 3.404637 10.961718 48 H 9.290661 5.885379 11.076351 3.404058 8.677687 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399357 1.398884 0.000000 31 C 3.720940 3.722833 2.454351 2.455844 1.435881 32 H 6.807957 6.138675 8.075136 7.516942 8.387214 33 H 5.718876 4.781657 6.787713 6.016391 6.916929 34 H 6.978584 6.316689 8.182718 7.624181 8.468792 35 H 6.199237 4.730686 7.145892 5.910408 7.024121 36 H 7.666251 6.397449 8.729709 7.633937 8.718050 37 H 6.498511 5.637252 7.608774 6.883671 7.779333 38 H 6.920270 5.145004 7.755573 6.216036 7.451778 39 H 8.770521 6.954158 9.648410 8.025151 9.319315 40 H 11.140756 10.190199 12.368403 11.516022 12.542550 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231420 8.412743 10.340141 9.613965 10.515530 43 H 2.935193 4.300476 4.264966 5.302319 5.289529 44 H 9.786362 8.143375 10.491173 8.971802 10.120298 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229735 3.324489 0.000000 34 H 9.832255 2.600316 1.779572 0.000000 35 H 8.272775 3.058828 4.255711 4.717503 0.000000 36 H 10.003938 2.497818 4.736510 4.539455 1.776682 37 H 9.097625 2.479705 4.891961 4.857301 1.774825 38 H 8.616282 4.034446 2.553442 3.474544 3.463089 39 H 10.468847 4.281072 4.507419 4.623640 3.497838 40 H 13.900818 4.514713 6.141010 4.682634 6.493137 41 H 12.953332 5.773580 6.576042 6.170922 5.545561 42 H 11.793722 4.750616 3.640970 2.545056 6.731803 43 H 6.630672 5.161703 4.657649 5.256100 5.930992 44 H 11.101006 6.907146 4.770756 5.186337 7.115282 45 H 4.585070 6.837366 5.980158 7.034227 6.637953 46 H 4.601957 5.569612 4.236517 5.782454 3.917419 47 H 2.672986 8.953388 7.704748 9.042228 8.149796 48 H 2.675108 8.045877 6.466989 8.128985 6.150931 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805639 0.000000 39 H 3.106217 4.656189 2.418282 0.000000 40 H 5.015888 6.213984 6.027255 4.947688 0.000000 41 H 4.496410 6.265192 4.757437 2.498574 4.295687 42 H 6.249199 7.040895 4.525799 5.268864 4.283321 43 H 6.834160 5.632780 6.630876 8.308569 9.340945 44 H 7.179362 8.307597 3.721486 4.599625 6.795817 45 H 7.954329 6.668973 7.476459 9.284420 11.194586 46 H 5.593575 5.068777 4.187093 5.924871 9.419195 47 H 9.702681 8.500465 8.802331 10.710313 13.280693 48 H 7.897297 7.324965 6.270157 7.989284 11.843318 41 42 43 44 45 41 H 0.000000 42 H 6.057141 0.000000 43 H 10.454125 7.573258 0.000000 44 H 5.576985 4.162660 9.346193 0.000000 45 H 11.632315 9.326098 2.300798 10.309576 0.000000 46 H 8.412646 7.795532 4.762602 7.312996 4.292191 47 H 13.167651 11.193219 4.724829 11.460969 2.458079 48 H 10.446753 9.977112 6.318505 8.879720 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832800 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782591513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360756101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2495 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.16D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000001459 -0.000000949 2 9 0.000000022 -0.000000962 -0.000000424 3 9 -0.000000023 0.000000749 -0.000000369 4 8 0.000000001 0.000000692 0.000000188 5 7 -0.000000077 -0.000000296 0.000001150 6 7 -0.000000012 -0.000000162 -0.000000492 7 7 0.000000106 0.000000229 0.000001540 8 7 0.000000060 -0.000000357 0.000002159 9 7 -0.000000124 0.000000897 0.000000569 10 6 -0.000000046 0.000000059 -0.000000037 11 6 -0.000000004 -0.000000110 -0.000000835 12 6 0.000000022 -0.000000534 0.000000485 13 6 -0.000000009 0.000000229 -0.000000175 14 6 0.000000000 0.000000458 -0.000001361 15 6 0.000000003 -0.000000535 -0.000000692 16 6 -0.000000004 -0.000000325 -0.000000311 17 6 0.000000016 0.000000966 -0.000000002 18 6 0.000000018 -0.000000606 -0.000000520 19 6 0.000000021 -0.000000114 -0.000000394 20 6 -0.000000071 0.000001100 -0.000000123 21 6 -0.000000029 -0.000000763 0.000001471 22 6 0.000000053 -0.000001289 -0.000000688 23 6 0.000000004 0.000000570 -0.000000318 24 6 0.000000046 -0.000000323 -0.000000290 25 6 -0.000000057 0.000000072 0.000002087 26 6 -0.000000018 -0.000000651 -0.000000417 27 6 -0.000000032 0.000000409 -0.000000010 28 6 -0.000000081 -0.000000465 -0.000000014 29 6 -0.000000161 0.000000728 0.000000156 30 6 -0.000000100 0.000000328 0.000000147 31 6 0.000000364 0.000000761 0.000000131 32 1 0.000000044 -0.000000609 -0.000001006 33 1 0.000000021 -0.000000621 0.000000656 34 1 -0.000000004 -0.000001056 0.000000293 35 1 -0.000000013 0.000000889 -0.000001110 36 1 -0.000000011 0.000000721 -0.000001411 37 1 -0.000000014 0.000000293 -0.000001875 38 1 -0.000000051 0.000000737 0.000000698 39 1 -0.000000003 0.000001391 0.000000085 40 1 0.000000019 -0.000000563 -0.000000545 41 1 -0.000000039 0.000001682 -0.000000054 42 1 0.000000020 -0.000001196 0.000001248 43 1 0.000000042 -0.000001759 -0.000000702 44 1 -0.000000014 0.000000644 0.000002494 45 1 0.000000036 -0.000001213 -0.000000631 46 1 -0.000000008 0.000000726 0.000000053 47 1 0.000000063 -0.000000669 -0.000000245 48 1 -0.000000016 0.000001306 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002494 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000035 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 25 26 34 64 82 DE= -1.36D-11 DEPred=-2.12D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 7.96D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 0 Eigenvalues --- 0.00000 0.00032 0.00156 0.00283 0.00464 Eigenvalues --- 0.00512 0.00785 0.00979 0.01262 0.01516 Eigenvalues --- 0.01583 0.01762 0.01845 0.01973 0.02086 Eigenvalues --- 0.02109 0.02142 0.02151 0.02183 0.02199 Eigenvalues --- 0.02209 0.02212 0.02239 0.02248 0.02272 Eigenvalues --- 0.02278 0.02286 0.02311 0.02352 0.02428 Eigenvalues --- 0.02513 0.02678 0.02899 0.03827 0.03980 Eigenvalues --- 0.04795 0.04940 0.05103 0.05577 0.05637 Eigenvalues --- 0.05687 0.05813 0.06118 0.06475 0.06990 Eigenvalues --- 0.07629 0.08077 0.08157 0.09250 0.12125 Eigenvalues --- 0.13226 0.14702 0.15311 0.15666 0.15828 Eigenvalues --- 0.15873 0.15957 0.15995 0.15999 0.16006 Eigenvalues --- 0.16008 0.16027 0.16073 0.16366 0.16918 Eigenvalues --- 0.17489 0.18453 0.20137 0.20975 0.21955 Eigenvalues --- 0.22332 0.22668 0.22995 0.23179 0.23396 Eigenvalues --- 0.24079 0.24170 0.24535 0.24892 0.25061 Eigenvalues --- 0.25214 0.25811 0.25966 0.26536 0.27075 Eigenvalues --- 0.27550 0.28144 0.29495 0.30549 0.31230 Eigenvalues --- 0.31729 0.32641 0.32866 0.32999 0.34049 Eigenvalues --- 0.34478 0.34557 0.34660 0.34849 0.34921 Eigenvalues --- 0.35354 0.35447 0.35486 0.35499 0.35628 Eigenvalues --- 0.35646 0.35686 0.35775 0.36101 0.36224 Eigenvalues --- 0.36632 0.38355 0.40383 0.41043 0.41853 Eigenvalues --- 0.42497 0.43127 0.44560 0.45270 0.46058 Eigenvalues --- 0.46316 0.46835 0.47144 0.47240 0.47569 Eigenvalues --- 0.47893 0.48334 0.49476 0.49951 0.51330 Eigenvalues --- 0.52545 0.53449 0.54696 0.56235 0.60416 Eigenvalues --- 0.61291 0.64776 1.27162 Eigenvalue 1 is 1.46D-06 Eigenvector: D15 D14 D64 D68 D66 1 -0.31163 -0.30274 0.28778 0.28354 0.28228 D13 D63 D67 D65 D19 1 -0.27967 0.22014 0.21590 0.21464 0.17863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.13393088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92610 0.07390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30169 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56002 R15 2.19121 -0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09643 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 -0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 -0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 0.00000 -0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 -0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20904 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 -0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 -0.00000 -0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24924 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 -0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 -0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07495 A74 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.09243 -0.00000 -0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 -0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10043 A80 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 -0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D1 0.00690 0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 0.00000 0.00000 0.00001 0.00001 -3.13830 D3 -0.00598 -0.00000 -0.00000 0.00000 0.00000 -0.00598 D4 3.12240 -0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82729 -0.00000 -0.00000 -0.00002 -0.00002 -2.82732 D6 -0.74197 -0.00000 -0.00000 -0.00002 -0.00002 -0.74199 D7 1.37386 -0.00000 -0.00000 -0.00002 -0.00002 1.37383 D8 3.03543 -0.00000 -0.00000 0.00001 0.00001 3.03544 D9 0.01182 -0.00000 -0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 0.00003 0.00003 -1.03349 D11 1.04953 0.00000 0.00000 0.00003 0.00003 1.04956 D12 3.11568 -0.00000 0.00000 0.00003 0.00003 3.11571 D13 1.96259 0.00000 0.00000 0.00004 0.00004 1.96264 D14 -2.23755 0.00000 0.00000 0.00004 0.00004 -2.23751 D15 -0.17140 0.00000 0.00000 0.00004 0.00004 -0.17135 D16 -0.01814 -0.00000 -0.00000 0.00000 0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02636 -0.00000 -0.00000 -0.00001 -0.00001 -3.02637 D19 0.11947 0.00000 0.00000 -0.00001 -0.00001 0.11946 D20 -0.00572 -0.00000 -0.00000 -0.00000 -0.00000 -0.00572 D21 3.13966 -0.00000 -0.00000 -0.00001 -0.00001 3.13964 D22 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12672 0.00000 0.00000 0.00001 0.00001 -3.12672 D24 -0.00207 0.00000 0.00000 -0.00001 -0.00001 -0.00208 D25 3.13375 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1.05892 D62 -1.03129 0.00000 0.00000 0.00003 0.00003 -1.03126 D63 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92798 D64 -1.21765 0.00000 0.00000 0.00001 0.00001 -1.21764 D65 -2.17881 0.00000 0.00000 -0.00000 -0.00000 -2.17882 D66 0.95873 0.00000 0.00000 0.00001 0.00001 0.95874 D67 -0.10688 0.00000 0.00000 -0.00000 -0.00000 -0.10688 D68 3.03067 0.00000 0.00000 0.00001 0.00001 3.03068 D69 -0.00107 0.00000 0.00000 -0.00001 -0.00001 -0.00108 D70 3.13389 -0.00000 -0.00000 -0.00001 -0.00001 3.13389 D71 -3.13978 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 0.00000 -0.00000 0.00001 0.00001 -3.13605 D74 0.01367 0.00000 -0.00000 0.00001 0.00001 0.01367 D75 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13073 -0.00000 -0.00000 0.00000 0.00000 -3.13073 D77 3.13822 -0.00000 -0.00000 0.00000 0.00000 3.13822 D78 -0.00156 -0.00000 -0.00000 0.00000 0.00000 -0.00155 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00424 D86 -3.12280 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 -0.00000 -0.00001 -0.00001 3.13061 D88 0.00357 -0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93451 -0.00000 -0.00000 0.00002 0.00002 -2.93449 D90 0.20897 0.00000 -0.00000 0.00002 0.00002 0.20899 D91 0.22284 0.00000 -0.00000 0.00002 0.00002 0.22286 D92 -2.91687 0.00000 -0.00000 0.00002 0.00002 -2.91684 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 0.00000 0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14048 D119 3.13268 0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 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 0.000032 0.000004 NO Predicted change in Energy=-6.056669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719728 2.594762 2 9 0 -3.548504 -0.954826 1.778534 3 9 0 -6.994543 -0.945037 -1.382976 4 8 0 -0.814693 0.222552 -1.278042 5 7 0 -2.097925 2.014380 0.698555 6 7 0 1.549809 -1.063115 0.252810 7 7 0 -1.832685 2.723036 -0.422965 8 7 0 -3.638076 3.568471 0.633388 9 7 0 8.612131 1.019781 -1.665136 10 6 0 -1.509661 -0.228808 -0.144034 11 6 0 -0.881550 -1.592073 0.276927 12 6 0 -1.347318 0.810972 0.992375 13 6 0 -2.997374 -0.431849 -0.467394 14 6 0 -0.813247 -2.562936 -0.906233 15 6 0 0.483069 -1.423763 0.893562 16 6 0 -3.942581 -0.781194 0.494766 17 6 0 -3.470309 -0.266438 -1.769010 18 6 0 2.649737 -0.992373 1.080788 19 6 0 -5.287170 -0.959066 0.221196 20 6 0 -4.810824 -0.435685 -2.096700 21 6 0 -3.181595 2.524995 1.303414 22 6 0 2.404305 -1.311101 2.387663 23 6 0 -5.698484 -0.778887 -1.090263 24 6 0 3.943151 -0.575766 0.505414 25 6 0 -2.782833 3.642493 -0.414615 26 6 0 5.141579 -0.714012 1.215382 27 6 0 3.975147 -0.026191 -0.781513 28 6 0 6.343815 -0.303507 0.662322 29 6 0 5.172782 0.385704 -1.344604 30 6 0 6.363272 0.250420 -0.622587 31 6 0 7.607137 0.675892 -1.200106 32 1 0 -1.539516 -2.010886 1.044097 33 1 0 -0.290305 1.069758 1.080911 34 1 0 -1.705000 0.422723 1.945122 35 1 0 -0.146064 -2.170543 -1.674215 36 1 0 -1.805665 -2.709211 -1.339316 37 1 0 -0.434522 -3.531985 -0.572727 38 1 0 -0.993035 1.173743 -1.371737 39 1 0 -2.753565 -0.004822 -2.537709 40 1 0 -5.985377 -1.226374 1.003876 41 1 0 -5.166841 -0.304947 -3.111206 42 1 0 -3.589704 2.111704 2.214424 43 1 0 3.087508 -1.316043 3.223782 44 1 0 -2.853472 4.391670 -1.189613 45 1 0 5.144376 -1.157994 2.204972 46 1 0 3.046680 0.073403 -1.331442 47 1 0 7.268795 -0.414939 1.216600 48 1 0 5.191285 0.813217 -2.340724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606260 4.266451 6.290058 0.000000 5 N 5.064262 3.476596 6.088333 2.960451 0.000000 6 N 2.560555 5.322814 8.700327 3.096339 4.793289 7 N 5.959218 4.617066 6.404776 2.831941 1.352905 8 N 7.145801 4.666862 5.975229 4.777053 2.188952 9 N 9.352715 12.792145 15.732400 9.468391 11.012790 10 C 3.850644 2.894866 5.668500 1.404522 2.467367 11 C 2.837048 3.126268 6.367309 2.390662 3.829340 12 C 3.656303 2.929388 6.373148 2.405145 1.448424 13 C 5.007411 2.370958 4.132677 2.418571 2.855255 14 C 3.925558 4.156395 6.407285 2.810194 5.017725 15 C 1.747181 4.154113 7.831123 3.018344 4.303531 16 C 5.225519 1.354071 3.587093 3.732832 3.355521 17 C 6.241873 3.614563 3.609674 2.744532 3.629662 18 C 2.536184 6.237504 9.954121 4.363760 5.632669 19 C 6.530949 2.334156 2.342795 4.862817 4.386404 20 C 7.387511 4.108577 2.353183 4.131893 4.601749 21 C 5.927766 3.531220 5.813466 4.191346 1.341984 22 C 1.717087 5.994490 10.133611 5.113848 5.846536 23 C 7.486022 3.589341 1.339051 4.988943 4.895532 24 C 3.984182 7.608509 11.105653 5.143453 6.575770 25 C 7.091321 5.150873 6.302512 4.039193 2.087821 26 C 4.712206 8.711640 12.413311 6.524683 7.753815 27 C 4.967130 8.001346 11.024525 4.821927 6.575465 28 C 6.085791 9.976378 13.509501 7.435455 8.754250 29 C 6.286275 9.360120 12.239941 5.990067 7.725947 30 C 6.763707 10.269435 13.432741 7.207883 8.743502 31 C 8.195596 11.661041 14.692513 8.434383 9.979213 32 H 2.780060 2.385517 6.064985 3.302415 4.078479 33 H 3.339772 3.898908 7.421385 2.560742 2.075090 34 H 3.322121 2.307358 6.397365 3.349851 2.059537 35 H 4.385129 4.997604 6.963358 2.516132 5.191664 36 H 4.794235 3.979490 5.480755 3.095321 5.152732 37 H 3.836544 4.676223 7.098077 3.839081 5.928341 38 H 5.209757 4.580987 6.364547 0.972291 2.492702 39 H 6.446264 4.490477 4.494808 2.323292 3.870458 40 H 6.937745 2.571417 2.606651 5.834596 5.070305 41 H 8.340399 5.191428 2.595571 4.751835 5.414037 42 H 5.801107 3.097629 5.820471 4.844265 2.129023 43 H 2.454610 6.801166 11.090880 6.153118 6.660120 44 H 8.040632 6.154509 6.757684 4.641765 3.128503 45 H 4.447785 8.705704 12.659861 7.039020 8.048861 46 H 4.889543 7.363808 10.092871 3.864622 5.861335 47 H 6.789961 10.845331 14.507985 8.483656 9.690480 48 H 7.106664 9.822331 12.349217 6.127802 7.988278 6 7 8 9 10 6 N 0.000000 7 N 5.121804 0.000000 8 N 6.964953 2.256120 0.000000 9 N 7.608769 10.655433 12.721894 0.000000 10 C 3.195920 2.982537 4.421975 10.311324 0.000000 11 C 2.488349 4.473776 5.861461 10.036103 1.558918 12 C 3.528810 2.427911 3.602810 10.310023 1.548845 13 C 4.646941 3.363298 4.198188 11.761055 1.535929 14 C 3.029336 5.405026 6.924178 10.111852 2.552273 15 C 1.295594 4.928681 6.478728 8.865635 2.544699 16 C 5.504940 4.192078 4.362514 12.865826 2.575324 17 C 5.470286 3.664779 4.528377 12.151152 2.546783 18 C 1.378548 6.013123 7.780621 6.865785 4.402705 19 C 6.837844 5.089822 4.836115 14.165615 3.864744 20 C 6.809663 4.652765 4.986179 13.508529 3.841013 21 C 6.030296 2.199809 1.321421 12.254383 3.531840 22 C 2.312847 6.490453 7.962291 7.771441 4.785392 23 C 7.377152 5.258626 5.110360 14.434659 4.329454 24 C 2.455485 6.715971 8.640953 5.390402 5.502301 25 C 6.431172 1.322214 1.354707 11.759576 4.084256 26 C 3.734867 7.945932 9.785740 4.831993 6.806058 27 C 2.833249 6.435660 8.537254 4.834921 5.525446 28 C 4.871058 8.785953 10.706596 3.509046 7.895118 29 C 4.216247 7.442386 9.574637 3.511968 6.817187 30 C 5.065681 8.563142 10.611969 2.595418 7.902009 31 C 6.467329 9.690459 11.755149 1.159537 9.222244 32 H 3.326911 4.964699 5.975103 10.935302 2.142043 33 H 2.936139 2.715494 4.201359 9.316471 2.161849 34 H 3.957956 3.303873 3.918310 10.946855 2.197094 35 H 2.795676 5.325170 7.103201 9.321170 2.823329 36 H 4.062475 5.509060 6.830709 11.069870 2.769245 37 H 3.273285 6.411129 7.882509 10.185963 3.500097 38 H 3.756160 2.001373 4.092859 9.610879 1.934246 39 H 5.236984 3.572306 4.858666 11.445097 2.706870 40 H 7.574284 5.905807 5.351413 15.008533 4.727036 41 H 7.550152 5.245180 5.600221 13.917833 4.710082 42 H 6.351535 3.227485 2.150392 12.850216 3.920063 43 H 3.354872 7.336294 8.706439 7.738156 5.801571 44 H 7.157103 2.100974 2.148626 11.960593 4.924213 45 H 4.091559 8.405226 10.096574 5.634338 7.117403 46 H 2.458079 5.626197 7.795000 5.655194 4.718211 47 H 5.835737 9.765859 11.626156 3.488176 8.885227 48 H 4.848442 7.527375 9.715677 3.493032 7.128390 11 12 13 14 15 11 C 0.000000 12 C 2.550183 0.000000 13 C 2.525241 2.529469 0.000000 14 C 1.532027 3.908094 3.082940 0.000000 15 C 1.506901 2.890350 3.866468 2.493474 0.000000 16 C 3.174097 3.085125 1.393273 3.863953 4.489800 17 C 3.555958 3.645977 1.394716 3.616388 4.904884 18 C 3.670943 4.385923 5.882254 4.290359 2.217116 19 C 4.451213 4.387504 2.448526 4.884617 5.827836 20 C 4.733977 4.805457 2.437879 4.682204 6.159811 21 C 4.826399 2.529662 3.451467 6.031471 5.402816 22 C 3.915482 4.530420 6.172728 4.771738 2.436428 23 C 5.072803 5.079141 2.793635 5.204059 6.524033 24 C 4.935871 5.490832 7.009847 5.344615 3.583563 25 C 5.611933 3.472439 4.080328 6.529035 6.168013 26 C 6.158715 6.669414 8.315883 6.586328 4.723244 27 C 5.211505 5.672403 6.991372 5.420272 4.117486 28 C 7.349479 7.778466 9.410130 7.667394 5.971331 29 C 6.572358 6.939310 8.257683 6.687241 5.502451 30 C 7.529366 7.897817 9.386760 7.713485 6.299078 31 C 8.909719 9.219950 10.687358 9.026585 7.716498 32 H 1.094018 2.828869 2.627415 2.153140 2.111451 33 H 2.842764 1.091827 3.461256 4.173569 2.617413 34 H 2.742326 1.089221 2.867186 4.223696 3.050071 35 H 2.163913 4.176499 3.550978 1.090368 2.747174 36 H 2.171227 4.247182 2.714184 1.092635 3.446218 37 H 2.164486 4.705743 4.023698 1.092572 2.727008 38 H 3.221841 2.417880 2.722708 3.769853 3.749333 39 H 3.734432 3.886456 2.127909 3.601457 4.925729 40 H 5.168292 5.065817 3.424042 5.673256 6.472397 41 H 5.612473 5.716066 3.422343 5.377193 7.015083 42 H 4.980558 2.865938 3.743350 6.268929 5.552628 43 H 4.951118 5.401023 7.171636 5.816154 3.496374 44 H 6.468724 4.455442 4.879410 7.253231 7.020781 45 H 6.341732 6.891249 8.599821 6.866348 4.849558 46 H 4.559787 5.025072 6.126373 4.693626 3.710021 47 H 8.288350 8.705776 10.403381 8.627845 6.867908 48 H 7.036821 7.339133 8.491978 7.036376 6.134491 16 17 18 19 20 16 C 0.000000 17 C 2.369113 0.000000 18 C 6.621682 6.789940 0.000000 19 C 1.383618 2.782380 7.983389 0.000000 20 C 2.754799 1.390326 8.128118 2.423525 0.000000 21 C 3.487678 4.161159 6.813653 4.212282 4.793828 22 C 6.644308 7.271887 1.367387 7.998519 8.540138 23 C 2.365484 2.384966 8.628547 1.386206 1.385151 24 C 7.888414 7.760675 1.475648 9.242647 9.133603 25 C 4.662724 4.193656 7.295960 5.277338 4.855274 26 C 9.112945 9.125323 2.510951 10.478896 10.492744 27 C 8.055391 7.514498 2.481609 9.363023 8.893295 28 C 10.298845 10.110874 3.780987 11.657795 11.491547 29 C 9.372020 8.678043 3.761300 10.661648 10.045532 30 C 10.417452 9.913664 4.270405 11.743408 11.291775 31 C 11.763999 11.132001 5.706260 13.075028 12.499810 32 H 2.754746 3.832053 4.311445 3.978492 4.800763 33 H 4.136268 4.474360 3.591132 5.461126 5.727012 34 H 2.925700 4.169657 4.659754 4.208706 5.169075 35 H 4.587844 3.832128 4.098124 5.611705 4.994819 36 H 3.412845 2.987108 5.353040 4.197509 3.843636 37 H 4.583980 4.616372 4.323932 5.549633 5.573293 38 H 4.000679 2.892894 4.896603 5.052317 4.206108 39 H 3.348494 1.083080 6.577572 3.865396 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837793 2.163607 8.896306 3.398125 1.083080 42 H 3.383874 4.640858 7.060528 4.035341 5.154233 43 H 7.560141 8.308706 2.211070 8.903830 9.563797 44 H 5.548135 4.734359 8.026702 6.045134 5.287474 45 H 9.254165 9.528914 2.741248 10.620362 10.868860 46 H 7.274280 6.540497 2.666889 8.539891 7.911079 47 H 11.240557 11.147388 4.656992 12.607108 12.525797 48 H 9.695858 8.747327 4.628862 10.931718 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862471 0.000000 23 C 4.793752 8.833709 0.000000 24 C 7.811115 2.540005 9.774894 0.000000 25 C 2.087926 7.700471 5.339112 7.992435 0.000000 26 C 8.931636 3.037009 11.082742 1.399785 9.188707 27 C 7.878732 3.763272 9.707781 1.399728 7.698321 28 C 9.957151 4.417215 12.178444 2.421143 10.001321 29 C 9.021318 4.947062 10.936424 2.420533 8.646581 30 C 9.999382 5.212808 12.114625 2.794988 9.757082 31 C 11.228692 6.624929 13.385365 4.230868 10.833707 32 H 4.830929 4.224760 4.834286 5.692924 5.969453 33 H 3.244500 3.825835 6.113909 4.578328 3.881785 34 H 2.647955 4.482006 5.158036 5.913658 4.134852 35 H 6.334729 4.872563 5.753875 4.900588 6.506191 36 H 6.022799 5.793870 4.352265 6.403398 6.492616 37 H 6.910377 4.664244 5.962943 5.391255 7.550675 38 H 3.711079 5.643532 5.102278 5.563309 3.195964 39 H 4.619243 7.250467 3.371471 7.377844 4.220342 40 H 4.692940 8.503459 2.160548 9.962300 5.997855 41 H 5.607017 9.411278 2.142773 9.805367 5.342038 42 H 1.080418 6.904618 4.870670 8.178454 3.147412 43 H 7.598883 1.079762 9.802712 2.944429 8.502112 44 H 3.131665 8.541821 5.902425 8.587351 1.080221 45 H 9.148715 2.750419 11.338867 2.161118 9.630553 46 H 7.193342 4.020105 8.789907 2.144556 6.896535 47 H 10.856398 5.083085 13.175902 3.404638 10.961699 48 H 9.290589 5.885374 11.076349 3.404058 8.677630 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807955 6.138679 8.075136 7.516946 8.387217 33 H 5.718853 4.781611 6.787682 6.016342 6.916885 34 H 6.978562 6.316655 8.182690 7.624143 8.468756 35 H 6.199227 4.730701 7.145891 5.910428 7.024132 36 H 7.666257 6.397463 8.729719 7.633954 8.718065 37 H 6.498554 5.637318 7.608828 6.883744 7.779400 38 H 6.920281 5.145001 7.755581 6.216030 7.451778 39 H 8.770516 6.954153 9.648406 8.025147 9.319311 40 H 11.140754 10.190196 12.368400 11.516017 12.542545 41 H 11.187056 9.438279 12.113411 10.512168 11.808690 42 H 9.231363 8.412681 10.340071 9.613892 10.515452 43 H 2.935186 4.300467 4.264956 5.302307 5.289517 44 H 9.786359 8.143345 10.491160 8.971763 10.120268 45 H 1.084627 3.401054 2.132738 3.870826 3.385916 46 H 3.390419 1.083693 3.871467 2.148956 3.396114 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793697 0.000000 33 H 8.229688 3.324493 0.000000 34 H 9.832215 2.600324 1.779573 0.000000 35 H 8.272792 3.058827 4.255711 4.717511 0.000000 36 H 10.003957 2.497829 4.736499 4.539458 1.776682 37 H 9.097698 2.479692 4.891968 4.857303 1.774826 38 H 8.616279 4.034447 2.553453 3.474548 3.463105 39 H 10.468845 4.281067 4.507414 4.623641 3.497861 40 H 13.900813 4.514726 6.141010 4.682637 6.493166 41 H 12.953334 5.773582 6.576037 6.170924 5.545593 42 H 11.793635 4.750651 3.640953 2.545052 6.731850 43 H 6.630659 5.161704 4.657634 5.256083 5.930980 44 H 11.100966 6.907145 4.770765 5.186336 7.115302 45 H 4.585072 6.837359 5.980146 7.034212 6.637929 46 H 4.601957 5.569618 4.236466 5.782419 3.917448 47 H 2.672986 8.953388 7.704721 9.042202 8.149790 48 H 2.675109 8.045885 6.466933 8.128943 6.150963 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967210 4.805645 0.000000 39 H 3.106184 4.656178 2.418259 0.000000 40 H 5.015909 6.213977 6.027236 4.947687 0.000000 41 H 4.496397 6.265181 4.757408 2.498574 4.295687 42 H 6.249246 7.040924 4.525817 5.268926 4.283391 43 H 6.834173 5.632812 6.630886 8.308562 9.340945 44 H 7.179332 8.307597 3.721484 4.599618 6.795780 45 H 7.954327 6.668998 7.476473 9.284412 11.194584 46 H 5.593591 5.068850 4.187083 5.924867 9.419192 47 H 9.702691 8.500515 8.802342 10.710310 13.280691 48 H 7.897318 7.325046 6.270146 7.989283 11.843313 41 42 43 44 45 41 H 0.000000 42 H 6.057219 0.000000 43 H 10.454122 7.573203 0.000000 44 H 5.576953 4.162662 9.346190 0.000000 45 H 11.632310 9.326047 2.300796 10.309584 0.000000 46 H 8.412647 7.795475 4.762593 7.312956 4.292190 47 H 13.167651 11.193148 4.724821 11.460961 2.458082 48 H 10.446756 9.977034 6.318493 8.879667 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832794 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0784871299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363036404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000371 -0.000001836 -0.000000151 2 9 0.000000436 -0.000000956 -0.000000027 3 9 0.000000174 0.000000771 -0.000000376 4 8 -0.000000027 0.000000353 0.000000665 5 7 -0.000001213 0.000000435 0.000000694 6 7 -0.000001525 -0.000000296 -0.000000584 7 7 0.000001721 0.000000439 0.000001775 8 7 0.000000207 -0.000000532 0.000004193 9 7 -0.000000490 0.000000667 0.000000590 10 6 0.000000154 0.000000535 -0.000000773 11 6 0.000000336 -0.000000186 -0.000000727 12 6 0.000000356 -0.000001066 0.000000367 13 6 -0.000000039 0.000000267 0.000000860 14 6 0.000000155 0.000000996 -0.000001278 15 6 0.000001117 0.000000534 -0.000001846 16 6 0.000000094 0.000000034 -0.000001295 17 6 -0.000000206 0.000000915 -0.000000330 18 6 -0.000000019 -0.000001059 -0.000001045 19 6 -0.000000520 -0.000000229 -0.000000812 20 6 0.000000073 0.000001154 -0.000000150 21 6 -0.000001011 -0.000000192 0.000000951 22 6 -0.000000764 -0.000001173 -0.000000129 23 6 -0.000000200 0.000000384 0.000000278 24 6 0.000000215 -0.000000294 -0.000000102 25 6 -0.000000336 -0.000001612 0.000001522 26 6 0.000000144 -0.000000784 -0.000000513 27 6 0.000000030 0.000000567 -0.000000235 28 6 -0.000000132 -0.000000304 -0.000000639 29 6 0.000000500 0.000000920 0.000000348 30 6 -0.000000220 0.000000290 0.000000140 31 6 0.000000459 0.000000861 0.000000352 32 1 -0.000000404 -0.000000636 -0.000000827 33 1 0.000000188 -0.000000673 0.000000721 34 1 0.000000014 -0.000001111 0.000000230 35 1 -0.000000184 0.000000796 -0.000001123 36 1 0.000000103 0.000000615 -0.000001325 37 1 0.000000141 0.000000229 -0.000001934 38 1 0.000000173 0.000000760 0.000000731 39 1 -0.000000144 0.000001389 0.000000062 40 1 0.000000161 -0.000000578 -0.000000568 41 1 -0.000000052 0.000001679 -0.000000059 42 1 0.000000264 -0.000001075 0.000000496 43 1 0.000000051 -0.000001931 -0.000000294 44 1 -0.000000045 0.000000843 0.000002471 45 1 0.000000205 -0.000001006 -0.000000603 46 1 -0.000000248 0.000000675 -0.000000014 47 1 0.000000002 -0.000000719 -0.000000185 48 1 -0.000000064 0.000001143 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004193 RMS 0.000000844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001678 RMS 0.000000305 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 19 20 21 23 24 25 26 28 29 32 33 34 35 36 38 39 41 43 45 46 47 48 51 53 54 55 56 57 59 60 62 63 64 66 67 68 72 73 75 76 78 80 83 DE= 1.16D-10 DEPred=-6.06D-12 R=-1.91D+01 Trust test=-1.91D+01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 0 Eigenvalues --- 0.00002 0.00164 0.00305 0.00406 0.00501 Eigenvalues --- 0.00558 0.00830 0.01209 0.01444 0.01622 Eigenvalues --- 0.01692 0.01825 0.01911 0.01968 0.02038 Eigenvalues --- 0.02097 0.02147 0.02166 0.02179 0.02191 Eigenvalues --- 0.02202 0.02213 0.02228 0.02233 0.02254 Eigenvalues --- 0.02260 0.02282 0.02285 0.02332 0.02415 Eigenvalues --- 0.02516 0.02664 0.02782 0.03590 0.03926 Eigenvalues --- 0.04767 0.05081 0.05179 0.05605 0.05628 Eigenvalues --- 0.05687 0.05767 0.06345 0.06712 0.06943 Eigenvalues --- 0.07690 0.08075 0.08628 0.09157 0.11861 Eigenvalues --- 0.12968 0.13724 0.15254 0.15528 0.15686 Eigenvalues --- 0.15831 0.15942 0.15991 0.15999 0.16003 Eigenvalues --- 0.16006 0.16022 0.16051 0.16229 0.16690 Eigenvalues --- 0.17725 0.18540 0.19532 0.20472 0.21924 Eigenvalues --- 0.21996 0.22554 0.22754 0.23158 0.23411 Eigenvalues --- 0.24149 0.24274 0.24579 0.24701 0.24958 Eigenvalues --- 0.25153 0.25560 0.25871 0.26685 0.26946 Eigenvalues --- 0.27573 0.28504 0.29472 0.30581 0.30972 Eigenvalues --- 0.32095 0.32381 0.32908 0.33871 0.34278 Eigenvalues --- 0.34521 0.34592 0.34652 0.34881 0.35047 Eigenvalues --- 0.35266 0.35406 0.35486 0.35503 0.35593 Eigenvalues --- 0.35632 0.35680 0.35761 0.36030 0.36176 Eigenvalues --- 0.37308 0.38445 0.39310 0.41455 0.41866 Eigenvalues --- 0.42329 0.43140 0.44521 0.45799 0.45885 Eigenvalues --- 0.46114 0.46822 0.47096 0.47425 0.47879 Eigenvalues --- 0.48022 0.48317 0.49101 0.49718 0.51403 Eigenvalues --- 0.52878 0.53337 0.54900 0.56145 0.59787 Eigenvalues --- 0.62947 0.64278 1.27261 Eigenvalue 1 is 1.68D-05 Eigenvector: D92 D91 D90 D89 D64 1 0.28738 0.27308 0.26620 0.25189 -0.23600 D7 D68 D6 D66 D63 1 -0.23270 -0.22811 -0.22612 -0.22521 -0.21501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-8.15445933D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12067 0.87933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30169 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56002 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 0.00000 1.87699 A3 2.09643 -0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90990 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 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1.98577 0.00000 0.00000 -0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 -0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 -0.00000 -0.00000 -0.00000 2.07106 A47 2.20904 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 -0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 -0.00000 0.00000 2.06780 A52 2.12117 -0.00000 -0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 0.00000 -0.00000 2.09422 A54 1.92930 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.005065D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719717 2.594765 2 9 0 -3.548501 -0.954833 1.778531 3 9 0 -6.994537 -0.945067 -1.382984 4 8 0 -0.814693 0.222579 -1.278034 5 7 0 -2.097943 2.014386 0.698568 6 7 0 1.549810 -1.063091 0.252816 7 7 0 -1.832681 2.723066 -0.422930 8 7 0 -3.638121 3.568449 0.633384 9 7 0 8.612147 1.019710 -1.665169 10 6 0 -1.509662 -0.228790 -0.144031 11 6 0 -0.881545 -1.592054 0.276926 12 6 0 -1.347328 0.810983 0.992384 13 6 0 -2.997374 -0.431839 -0.467393 14 6 0 -0.813230 -2.562911 -0.906237 15 6 0 0.483070 -1.423739 0.893565 16 6 0 -3.942578 -0.781200 0.494761 17 6 0 -3.470310 -0.266425 -1.769009 18 6 0 2.649740 -0.992359 1.080794 19 6 0 -5.287166 -0.959086 0.221190 20 6 0 -4.810823 -0.435684 -2.096701 21 6 0 -3.181642 2.524968 1.303403 22 6 0 2.404305 -1.311090 2.387669 23 6 0 -5.698480 -0.778905 -1.090267 24 6 0 3.943156 -0.575761 0.505418 25 6 0 -2.782851 3.642500 -0.414597 26 6 0 5.141583 -0.713994 1.215391 27 6 0 3.975157 -0.026212 -0.781521 28 6 0 6.343822 -0.303508 0.662322 29 6 0 5.172794 0.385667 -1.344618 30 6 0 6.363283 0.250391 -0.622598 31 6 0 7.607152 0.675841 -1.200128 32 1 0 -1.539512 -2.010875 1.044092 33 1 0 -0.290317 1.069775 1.080927 34 1 0 -1.705012 0.422725 1.945127 35 1 0 -0.146069 -2.170496 -1.674227 36 1 0 -1.805650 -2.709214 -1.339308 37 1 0 -0.434472 -3.531950 -0.572741 38 1 0 -0.993027 1.173772 -1.371718 39 1 0 -2.753569 -0.004794 -2.537706 40 1 0 -5.985369 -1.226407 1.003868 41 1 0 -5.166840 -0.304944 -3.111207 42 1 0 -3.589771 2.111652 2.214392 43 1 0 3.087506 -1.316043 3.223790 44 1 0 -2.853480 4.391690 -1.189582 45 1 0 5.144379 -1.157950 2.204993 46 1 0 3.046691 0.073374 -1.331453 47 1 0 7.268800 -0.414932 1.216604 48 1 0 5.191300 0.813158 -2.340747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606262 4.266450 6.290062 0.000000 5 N 5.064265 3.476593 6.088338 2.960450 0.000000 6 N 2.560556 5.322809 8.700324 3.096340 4.793294 7 N 5.959215 4.617079 6.404816 2.831949 1.352905 8 N 7.145807 4.666848 5.975207 4.777039 2.188951 9 N 9.352721 12.792155 15.732404 9.468401 11.012841 10 C 3.850647 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367304 2.390661 3.829337 12 C 3.656306 2.929385 6.373151 2.405144 1.448424 13 C 5.007413 2.370958 4.132677 2.418573 2.855252 14 C 3.925555 4.156393 6.407281 2.810193 5.017722 15 C 1.747182 4.154107 7.831118 3.018343 4.303528 16 C 5.225517 1.354072 3.587092 3.732832 3.355520 17 C 6.241876 3.614563 3.609674 2.744536 3.629659 18 C 2.536185 6.237502 9.954121 4.363765 5.632682 19 C 6.530944 2.334156 2.342795 4.862819 4.386407 20 C 7.387510 4.108576 2.353183 4.131898 4.601749 21 C 5.927775 3.531197 5.813432 4.191331 1.341984 22 C 1.717087 5.994486 10.133609 5.113851 5.846545 23 C 7.486019 3.589340 1.339051 4.988947 4.895536 24 C 3.984184 7.608511 11.105655 5.143460 6.575793 25 C 7.091320 5.150874 6.302527 4.039186 2.087819 26 C 4.712210 8.711641 12.413313 6.524689 7.753832 27 C 4.967132 8.001352 11.024529 4.821938 6.575504 28 C 6.085795 9.976382 13.509503 7.435461 8.754276 29 C 6.286278 9.360128 12.239946 5.990078 7.725993 30 C 6.763712 10.269443 13.432746 7.207893 8.743541 31 C 8.195602 11.661050 14.692518 8.434393 9.979260 32 H 2.780061 2.385510 6.064976 3.302415 4.078475 33 H 3.339776 3.898904 7.421389 2.560743 2.075091 34 H 3.322123 2.307352 6.397363 3.349850 2.059537 35 H 4.385141 4.997592 6.963334 2.516115 5.191649 36 H 4.794226 3.979485 5.480754 3.095344 5.152744 37 H 3.836531 4.676236 7.098092 3.839074 5.928339 38 H 5.209752 4.580991 6.364568 0.972290 2.492701 39 H 6.446271 4.490478 4.494808 2.323297 3.870453 40 H 6.937736 2.571416 2.606653 5.834597 5.070308 41 H 8.340400 5.191427 2.595570 4.751840 5.414038 42 H 5.801118 3.097581 5.820402 4.844243 2.129021 43 H 2.454608 6.801164 11.090878 6.153124 6.660134 44 H 8.040631 6.154516 6.757717 4.641763 3.128502 45 H 4.447791 8.705704 12.659865 7.039025 8.048867 46 H 4.889545 7.363814 10.092875 3.864635 5.861380 47 H 6.789965 10.845333 14.507986 8.483661 9.690502 48 H 7.106666 9.822340 12.349222 6.127814 7.988332 6 7 8 9 10 6 N 0.000000 7 N 5.121802 0.000000 8 N 6.964956 2.256122 0.000000 9 N 7.608766 10.655468 12.721968 0.000000 10 C 3.195922 2.982546 4.421960 10.311335 0.000000 11 C 2.488347 4.473781 5.861447 10.036096 1.558917 12 C 3.528813 2.427910 3.602809 10.310058 1.548844 13 C 4.646941 3.363319 4.198163 11.761064 1.535929 14 C 3.029328 5.405036 6.924161 10.111819 2.552272 15 C 1.295592 4.928676 6.478722 8.865633 2.544698 16 C 5.504937 4.192100 4.362494 12.865835 2.575324 17 C 5.470288 3.664807 4.528345 12.151159 2.546784 18 C 1.378549 6.013124 7.780638 6.865787 4.402711 19 C 6.837840 5.089853 4.836096 14.165623 3.864745 20 C 6.809664 4.652800 4.986149 13.508535 3.841014 21 C 6.030301 2.199810 1.321419 12.254455 3.531822 22 C 2.312847 6.490449 7.962306 7.771449 4.785396 23 C 7.377150 5.258663 5.110336 14.434665 4.329455 24 C 2.455484 6.715979 8.640984 5.390403 5.502309 25 C 6.431171 1.322214 1.354708 11.759631 4.084250 26 C 3.734870 7.945932 9.785767 4.831994 6.806065 27 C 2.833245 6.435689 8.537302 4.834921 5.525457 28 C 4.871058 8.785961 10.706636 3.509047 7.895125 29 C 4.216243 7.442420 9.574696 3.511967 6.817198 30 C 5.065680 8.563166 10.612025 2.595418 7.902020 31 C 6.467327 9.690490 11.755216 1.159536 9.222256 32 H 3.326909 4.964705 5.975089 10.935297 2.142044 33 H 2.936146 2.715482 4.201363 9.316513 2.161850 34 H 3.957957 3.303872 3.918311 10.946890 2.197092 35 H 2.795684 5.325162 7.103167 9.321150 2.823316 36 H 4.062474 5.509096 6.830703 11.069848 2.769259 37 H 3.273253 6.411135 7.882497 10.185888 3.500099 38 H 3.756153 2.001381 4.092851 9.610890 1.934247 39 H 5.236991 3.572329 4.858632 11.445105 2.706872 40 H 7.574277 5.905837 5.351399 15.008540 4.727035 41 H 7.550154 5.245216 5.600188 13.917838 4.710083 42 H 6.351540 3.227485 2.150391 12.850297 3.920035 43 H 3.354874 7.336293 8.706464 7.738172 5.801576 44 H 7.157102 2.100975 2.148626 11.960645 4.924212 45 H 4.091567 8.405214 10.096588 5.634338 7.117409 46 H 2.458071 5.626237 7.795052 5.655194 4.718223 47 H 5.835738 9.765861 11.626193 3.488179 8.885233 48 H 4.848436 7.527421 9.715747 3.493031 7.128402 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532027 3.908092 3.082942 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863950 4.489796 17 C 3.555959 3.645977 1.394717 3.616392 4.904884 18 C 3.670941 4.385933 5.882258 4.290349 2.217115 19 C 4.451208 4.387506 2.448527 4.884613 5.827831 20 C 4.733975 4.805458 2.437880 4.682205 6.159809 21 C 4.826383 2.529661 3.451432 6.031450 5.402811 22 C 3.915480 4.530426 6.172730 4.771730 2.436427 23 C 5.072799 5.079144 2.793636 5.204056 6.524030 24 C 4.935869 5.490849 7.009852 5.344600 3.583562 25 C 5.611926 3.472435 4.080324 6.529030 6.168006 26 C 6.158715 6.669427 8.315888 6.586319 4.723246 27 C 5.211499 5.672431 6.991380 5.420244 4.117482 28 C 7.349477 7.778484 9.410136 7.667377 5.971331 29 C 6.572352 6.939342 8.257692 6.687210 5.502447 30 C 7.529361 7.897845 9.386768 7.713460 6.299077 31 C 8.909714 9.219983 10.687367 9.026556 7.716497 32 H 1.094018 2.828867 2.627413 2.153140 2.111452 33 H 2.842763 1.091827 3.461256 4.173567 2.617411 34 H 2.742321 1.089220 2.867183 4.223692 3.050068 35 H 2.163913 4.176489 3.550960 1.090368 2.747184 36 H 2.171227 4.247191 2.714198 1.092635 3.446216 37 H 2.164487 4.705740 4.023711 1.092572 2.726993 38 H 3.221839 2.417876 2.722719 3.769854 3.749324 39 H 3.734437 3.886456 2.127910 3.601466 4.925734 40 H 5.168284 5.065818 3.424042 5.673250 6.472388 41 H 5.612473 5.716067 3.422344 5.377195 7.015083 42 H 4.980532 2.865937 3.743295 6.268895 5.552622 43 H 4.951117 5.401033 7.171639 5.816146 3.496374 44 H 6.468722 4.455439 4.879416 7.253232 7.020775 45 H 6.341739 6.891254 8.599827 6.866351 4.849565 46 H 4.559777 5.025106 6.126382 4.693591 3.710014 47 H 8.288349 8.705791 10.403386 8.627832 6.867909 48 H 7.036811 7.339171 8.491987 7.036338 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621683 6.789946 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487646 4.161120 6.813674 4.212250 4.793788 22 C 6.644307 7.271891 1.367388 7.998516 8.540140 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888417 7.760682 1.475648 9.242649 9.133608 25 C 4.662726 4.193652 7.295968 5.277349 4.855279 26 C 9.112947 9.125330 2.510953 10.478898 10.492750 27 C 8.055398 7.514506 2.481610 9.363029 8.893301 28 C 10.298849 10.110881 3.780989 11.657798 11.491552 29 C 9.372028 8.678051 3.761301 10.661655 10.045539 30 C 10.417459 9.913672 4.270407 11.743414 11.291781 31 C 11.764008 11.132010 5.706262 13.075036 12.499817 32 H 2.754740 3.832052 4.311445 3.978484 4.800758 33 H 4.136268 4.474362 3.591146 5.461128 5.727015 34 H 2.925696 4.169654 4.659763 4.208704 5.169072 35 H 4.587826 3.832108 4.098133 5.611684 4.994796 36 H 3.412845 2.987131 5.353035 4.197505 3.843650 37 H 4.583994 4.616386 4.323894 5.549648 5.573308 38 H 4.000689 2.892911 4.896600 5.052333 4.206129 39 H 3.348493 1.083080 6.577581 3.865396 2.147660 40 H 2.151835 3.864704 8.638622 1.082374 3.408567 41 H 3.837791 2.163607 8.896310 3.398124 1.083080 42 H 3.383813 4.640798 7.060554 4.035274 5.154165 43 H 7.560142 8.308711 2.211072 8.903828 9.563799 44 H 5.548147 4.734369 8.026707 6.045156 5.287495 45 H 9.254168 9.528923 2.741253 10.620365 10.868868 46 H 7.274286 6.540505 2.666888 8.539897 7.911085 47 H 11.240561 11.147395 4.656992 12.607110 12.525802 48 H 9.695866 8.747335 4.628862 10.931725 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862491 0.000000 23 C 4.793715 8.833707 0.000000 24 C 7.811149 2.540008 9.774897 0.000000 25 C 2.087925 7.700476 5.339124 7.992454 0.000000 26 C 8.931668 3.037013 11.082745 1.399785 9.188718 27 C 7.878781 3.763276 9.707786 1.399728 7.698359 28 C 9.957194 4.417220 12.178448 2.421143 10.001343 29 C 9.021376 4.947068 10.936431 2.420534 8.646628 30 C 9.999439 5.212815 12.114631 2.794989 9.757122 31 C 11.228758 6.624937 13.385372 4.230869 10.833756 32 H 4.830911 4.224760 4.834279 5.692923 5.969447 33 H 3.244509 3.825844 6.113912 4.578351 3.881781 34 H 2.647957 4.482013 5.158035 5.913674 4.134850 35 H 6.334696 4.872575 5.753851 4.900591 6.506167 36 H 6.022784 5.793861 4.352268 6.403390 6.492632 37 H 6.910363 4.664215 5.962958 5.391206 7.550670 38 H 3.711070 5.643527 5.102298 5.563309 3.195961 39 H 4.619205 7.250475 3.371472 7.377854 4.220332 40 H 4.692912 8.503452 2.160548 9.962299 5.997868 41 H 5.606977 9.411281 2.142773 9.805373 5.342043 42 H 1.080417 6.904646 4.870600 8.178495 3.147411 43 H 7.598912 1.079762 9.802711 2.944435 8.502122 44 H 3.131663 8.541822 5.902452 8.587366 1.080221 45 H 9.148736 2.750423 11.338871 2.161119 9.630552 46 H 7.193393 4.020108 8.789912 2.144556 6.896581 47 H 10.856439 5.083090 13.175905 3.404637 10.961717 48 H 9.290655 5.885379 11.076356 3.404059 8.677690 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722835 2.454352 2.455845 1.435882 32 H 6.807957 6.138674 8.075135 7.516941 8.387214 33 H 5.718868 4.781649 6.787705 6.016382 6.916920 34 H 6.978575 6.316682 8.182709 7.624173 8.468784 35 H 6.199238 4.730685 7.145893 5.910407 7.024121 36 H 7.666253 6.397449 8.729710 7.633937 8.718050 37 H 6.498513 5.637252 7.608777 6.883672 7.779336 38 H 6.920277 5.145011 7.755580 6.216043 7.451786 39 H 8.770526 6.954164 9.648415 8.025157 9.319321 40 H 11.140752 10.190199 12.368401 11.516022 12.542549 41 H 11.187062 9.438286 12.113416 10.512175 11.808696 42 H 9.231404 8.412734 10.340125 9.613955 10.515517 43 H 2.935194 4.300477 4.264966 5.302319 5.289530 44 H 9.786365 8.143381 10.491177 8.971808 10.120304 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229727 3.324492 0.000000 34 H 9.832247 2.600319 1.779572 0.000000 35 H 8.272776 3.058827 4.255707 4.717502 0.000000 36 H 10.003939 2.497819 4.736510 4.539458 1.776682 37 H 9.097627 2.479704 4.891960 4.857302 1.774825 38 H 8.616290 4.034447 2.553445 3.474545 3.463088 39 H 10.468855 4.281071 4.507417 4.623639 3.497845 40 H 13.900819 4.514715 6.141010 4.682634 6.493145 41 H 12.953341 5.773579 6.576041 6.170921 5.545570 42 H 11.793709 4.750620 3.640968 2.545053 6.731808 43 H 6.630674 5.161703 4.657647 5.256093 5.930992 44 H 11.101012 6.907145 4.770758 5.186335 7.115283 45 H 4.585071 6.837366 5.980151 7.034218 6.637954 46 H 4.601958 5.569611 4.236509 5.782448 3.917417 47 H 2.672987 8.953388 7.704739 9.042218 8.149796 48 H 2.675109 8.045877 6.466980 8.128977 6.150930 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805639 0.000000 39 H 3.106218 4.656192 2.418275 0.000000 40 H 5.015898 6.213991 6.027250 4.947687 0.000000 41 H 4.496414 6.265196 4.757430 2.498574 4.295687 42 H 6.249209 7.040899 4.525802 5.268872 4.283327 43 H 6.834161 5.632781 6.630884 8.308571 9.340939 44 H 7.179359 8.307597 3.721486 4.599619 6.795805 45 H 7.954331 6.668977 7.476466 9.284424 11.194582 46 H 5.593574 5.068777 4.187101 5.924877 9.419196 47 H 9.702682 8.500468 8.802339 10.710319 13.280690 48 H 7.897297 7.324965 6.270164 7.989292 11.843319 41 42 43 44 45 41 H 0.000000 42 H 6.057151 0.000000 43 H 10.454125 7.573243 0.000000 44 H 5.576975 4.162660 9.346196 0.000000 45 H 11.632319 9.326080 2.300797 10.309578 0.000000 46 H 8.412653 7.795525 4.762602 7.313002 4.292191 47 H 13.167656 11.193202 4.724829 11.460973 2.458078 48 H 10.446762 9.977103 6.318506 8.879727 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0783477089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0361641692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3608. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2803 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 879. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000001221 -0.000000650 2 9 0.000000081 -0.000000986 -0.000000395 3 9 0.000000019 0.000000694 -0.000000368 4 8 -0.000000112 0.000000579 0.000000132 5 7 0.000000264 -0.000000457 0.000001338 6 7 0.000000040 -0.000000125 -0.000000807 7 7 -0.000000148 -0.000000075 0.000001383 8 7 -0.000000208 -0.000000390 0.000001964 9 7 0.000000150 0.000000979 0.000000430 10 6 0.000000087 0.000000016 -0.000000015 11 6 -0.000000005 -0.000000386 -0.000000712 12 6 -0.000000073 -0.000000553 0.000000587 13 6 0.000000045 0.000000194 -0.000000199 14 6 -0.000000043 0.000000546 -0.000001350 15 6 0.000000167 -0.000000590 -0.000000884 16 6 0.000000012 -0.000000256 -0.000000343 17 6 -0.000000176 0.000000904 -0.000000202 18 6 -0.000000114 -0.000000465 -0.000000514 19 6 -0.000000001 -0.000000187 -0.000000358 20 6 0.000000169 0.000001235 -0.000000119 21 6 -0.000000025 -0.000000560 0.000001394 22 6 0.000000061 -0.000001593 -0.000000622 23 6 -0.000000092 0.000000635 -0.000000348 24 6 -0.000000078 -0.000000170 -0.000000281 25 6 0.000000059 0.000000529 0.000002366 26 6 0.000000091 -0.000000849 -0.000000228 27 6 -0.000000000 0.000000500 -0.000000143 28 6 0.000000198 -0.000000337 -0.000000100 29 6 -0.000000089 0.000000762 0.000000123 30 6 0.000000054 0.000000370 0.000000066 31 6 -0.000000368 0.000000516 0.000000503 32 1 -0.000000048 -0.000000501 -0.000001082 33 1 -0.000000033 -0.000000559 0.000000656 34 1 0.000000057 -0.000001142 0.000000375 35 1 0.000000001 0.000000899 -0.000001159 36 1 0.000000009 0.000000769 -0.000001365 37 1 -0.000000020 0.000000341 -0.000001840 38 1 0.000000042 0.000000804 0.000000736 39 1 -0.000000050 0.000001315 0.000000115 40 1 -0.000000009 -0.000000582 -0.000000489 41 1 -0.000000038 0.000001671 -0.000000048 42 1 0.000000099 -0.000001202 0.000001169 43 1 0.000000037 -0.000001790 -0.000000717 44 1 -0.000000021 0.000000598 0.000002498 45 1 0.000000032 -0.000001177 -0.000000759 46 1 0.000000028 0.000000702 0.000000070 47 1 0.000000005 -0.000000670 -0.000000255 48 1 -0.000000050 0.000001263 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002498 RMS 0.000000708 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 0.000000063 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 26 34 64 83 84 DE= -9.28D-11 DEPred=-1.01D-10 R= 9.23D-01 Trust test= 9.23D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 0 Eigenvalues --- 0.00004 0.00157 0.00231 0.00360 0.00458 Eigenvalues --- 0.00563 0.00807 0.01197 0.01300 0.01545 Eigenvalues --- 0.01668 0.01779 0.01868 0.01952 0.02017 Eigenvalues --- 0.02105 0.02149 0.02169 0.02180 0.02192 Eigenvalues --- 0.02200 0.02212 0.02223 0.02241 0.02250 Eigenvalues --- 0.02274 0.02283 0.02290 0.02375 0.02448 Eigenvalues --- 0.02518 0.02827 0.02917 0.03435 0.03943 Eigenvalues --- 0.04831 0.05091 0.05126 0.05560 0.05589 Eigenvalues --- 0.05638 0.05715 0.06356 0.06567 0.06882 Eigenvalues --- 0.07629 0.08117 0.08181 0.09215 0.11192 Eigenvalues --- 0.13346 0.13916 0.15216 0.15373 0.15749 Eigenvalues --- 0.15883 0.15979 0.15989 0.16001 0.16002 Eigenvalues --- 0.16008 0.16031 0.16060 0.16376 0.16538 Eigenvalues --- 0.17583 0.18758 0.19273 0.20216 0.21941 Eigenvalues --- 0.22075 0.22667 0.22879 0.23332 0.23484 Eigenvalues --- 0.24132 0.24155 0.24518 0.24728 0.24934 Eigenvalues --- 0.25134 0.25685 0.25887 0.26358 0.26977 Eigenvalues --- 0.27817 0.28216 0.29421 0.30478 0.31304 Eigenvalues --- 0.32213 0.32401 0.32935 0.33790 0.34294 Eigenvalues --- 0.34457 0.34556 0.34629 0.34833 0.34950 Eigenvalues --- 0.35276 0.35375 0.35497 0.35499 0.35587 Eigenvalues --- 0.35653 0.35683 0.35821 0.36041 0.36179 Eigenvalues --- 0.36618 0.37569 0.39911 0.41617 0.42302 Eigenvalues --- 0.42417 0.43125 0.44516 0.45746 0.46090 Eigenvalues --- 0.46264 0.46806 0.47113 0.47283 0.47487 Eigenvalues --- 0.47885 0.48393 0.48996 0.50191 0.51463 Eigenvalues --- 0.52852 0.53309 0.54909 0.56150 0.60660 Eigenvalues --- 0.63596 0.64983 1.27558 Eigenvalue 1 is 4.42D-05 Eigenvector: D63 D67 D65 D64 D68 1 -0.30266 -0.29426 -0.29315 -0.28501 -0.27661 D66 D15 D14 D13 D7 1 -0.27550 0.23232 0.22379 0.21977 -0.17491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-7.29126566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.08889. Iteration 1 RMS(Cart)= 0.00085743 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00003 0.00003 3.30172 R2 3.24482 -0.00000 0.00000 -0.00001 -0.00001 3.24482 R3 2.55882 0.00000 -0.00000 0.00001 0.00001 2.55884 R4 2.53044 -0.00000 0.00000 0.00002 0.00002 2.53045 R5 2.65416 -0.00000 0.00000 0.00001 0.00001 2.65417 R6 1.83736 0.00000 0.00000 0.00001 0.00001 1.83737 R7 2.55662 -0.00000 0.00000 0.00007 0.00007 2.55669 R8 2.73712 0.00000 -0.00000 0.00004 0.00004 2.73716 R9 2.53598 0.00000 0.00000 -0.00002 -0.00002 2.53596 R10 2.44831 0.00000 0.00000 -0.00003 -0.00003 2.44828 R11 2.60508 0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00004 0.00004 2.49866 R13 2.49712 0.00000 0.00000 -0.00004 -0.00004 2.49708 R14 2.56003 -0.00000 -0.00000 0.00002 0.00002 2.56004 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00007 -0.00007 2.94586 R17 2.92689 0.00000 0.00000 0.00001 0.00001 2.92690 R18 2.90248 -0.00000 0.00000 0.00003 0.00003 2.90251 R19 2.89511 -0.00000 0.00000 -0.00001 -0.00001 2.89510 R20 2.84763 0.00000 0.00000 0.00001 0.00002 2.84764 R21 2.06739 -0.00000 -0.00000 0.00001 0.00001 2.06741 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00001 0.00001 2.63291 R25 2.63563 0.00000 -0.00000 0.00001 0.00001 2.63564 R26 2.06050 0.00000 0.00000 -0.00001 -0.00001 2.06049 R27 2.06478 -0.00000 0.00000 -0.00001 -0.00001 2.06477 R28 2.06466 -0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00001 0.00001 2.61467 R30 2.62734 -0.00000 -0.00000 -0.00001 -0.00001 2.62732 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00008 0.00008 2.58407 R33 2.78857 0.00000 -0.00000 0.00005 0.00005 2.78862 R34 2.61955 0.00000 0.00000 -0.00002 -0.00002 2.61953 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00007 -0.00007 2.04162 R39 2.04045 -0.00000 -0.00000 0.00001 0.00001 2.04047 R40 2.64521 0.00000 0.00000 0.00003 0.00003 2.64524 R41 2.64510 0.00000 -0.00000 0.00003 0.00003 2.64513 R42 2.04132 -0.00000 -0.00000 0.00002 0.00002 2.04134 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61831 R44 2.04965 -0.00000 -0.00000 -0.00003 -0.00003 2.04962 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04788 -0.00000 -0.00000 0.00001 0.00001 2.04789 R47 2.64440 0.00000 0.00000 -0.00002 -0.00002 2.64438 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00004 -0.00004 2.64347 R50 2.04873 -0.00000 0.00000 -0.00001 -0.00001 2.04872 R51 2.71342 -0.00000 -0.00000 -0.00009 -0.00009 2.71333 A1 1.55999 -0.00000 0.00000 -0.00002 -0.00002 1.55997 A2 1.87699 0.00000 -0.00000 0.00006 0.00006 1.87705 A3 2.09642 0.00000 0.00000 -0.00005 -0.00005 2.09637 A4 1.90991 -0.00000 -0.00000 -0.00001 -0.00001 1.90990 A5 2.26943 0.00000 0.00000 0.00003 0.00003 2.26946 A6 1.95432 -0.00000 -0.00000 -0.00007 -0.00007 1.95426 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 0.00004 0.00004 1.78990 A9 1.87516 -0.00000 -0.00000 0.00002 0.00002 1.87518 A10 1.90159 0.00000 -0.00000 0.00007 0.00007 1.90166 A11 1.93026 -0.00000 -0.00000 -0.00005 -0.00005 1.93022 A12 1.92486 0.00000 0.00000 -0.00006 -0.00006 1.92480 A13 1.90870 -0.00000 0.00000 -0.00003 -0.00003 1.90867 A14 1.92276 0.00000 0.00000 0.00004 0.00004 1.92280 A15 1.94292 -0.00000 -0.00000 -0.00001 -0.00001 1.94292 A16 1.95810 0.00000 -0.00000 0.00003 0.00003 1.95813 A17 1.85648 -0.00000 -0.00000 -0.00003 -0.00003 1.85645 A18 1.92456 0.00000 0.00000 -0.00005 -0.00005 1.92451 A19 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90262 A20 1.87595 0.00000 -0.00000 0.00006 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003938 0.000006 NO RMS Displacement 0.000857 0.000004 NO Predicted change in Energy=-4.289860D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749411 -1.720982 2.594581 2 9 0 -3.548350 -0.954094 1.778836 3 9 0 -6.994708 -0.945094 -1.382317 4 8 0 -0.814748 0.221939 -1.278440 5 7 0 -2.097148 2.014537 0.698115 6 7 0 1.549571 -1.063200 0.252831 7 7 0 -1.831565 2.723090 -0.423432 8 7 0 -3.637059 3.568816 0.632505 9 7 0 8.611388 1.021577 -1.664592 10 6 0 -1.509609 -0.229004 -0.144195 11 6 0 -0.881760 -1.592285 0.276977 12 6 0 -1.346856 0.810929 0.992019 13 6 0 -2.997418 -0.431835 -0.467320 14 6 0 -0.813644 -2.563342 -0.906026 15 6 0 0.482931 -1.424173 0.893526 16 6 0 -3.942559 -0.780776 0.495058 17 6 0 -3.470467 -0.266861 -1.768957 18 6 0 2.649557 -0.992912 1.080772 19 6 0 -5.287189 -0.958685 0.221682 20 6 0 -4.811037 -0.436048 -2.096429 21 6 0 -3.180924 2.525291 1.302642 22 6 0 2.404297 -1.312505 2.387516 23 6 0 -5.698608 -0.778880 -1.089785 24 6 0 3.942895 -0.575811 0.505518 25 6 0 -2.781545 3.642751 -0.415295 26 6 0 5.141474 -0.714579 1.215164 27 6 0 3.974645 -0.025274 -0.781022 28 6 0 6.343578 -0.303529 0.662227 29 6 0 5.172186 0.387079 -1.343982 30 6 0 6.362781 0.251346 -0.622263 31 6 0 7.606484 0.677281 -1.199666 32 1 0 -1.539834 -2.010842 1.044204 33 1 0 -0.289778 1.069506 1.080365 34 1 0 -1.704465 0.422874 1.944871 35 1 0 -0.146398 -2.171196 -1.674071 36 1 0 -1.806098 -2.709485 -1.339055 37 1 0 -0.435108 -3.532408 -0.572349 38 1 0 -0.992571 1.173228 -1.372162 39 1 0 -2.753731 -0.005649 -2.537797 40 1 0 -5.985300 -1.225749 1.004533 41 1 0 -5.167155 -0.305657 -3.110943 42 1 0 -3.589340 2.112109 2.213522 43 1 0 3.087581 -1.317910 3.223575 44 1 0 -2.851878 4.391951 -1.190316 45 1 0 5.144458 -1.159249 2.204429 46 1 0 3.046083 0.074577 -1.330752 47 1 0 7.268646 -0.415292 1.216290 48 1 0 5.190484 0.815242 -2.339820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441205 0.000000 3 F 8.740086 4.676575 0.000000 4 O 4.606716 4.266447 6.290045 0.000000 5 N 5.064936 3.476595 6.088819 2.960529 0.000000 6 N 2.560611 5.322536 8.700136 3.096187 4.792630 7 N 5.959833 4.617252 6.405707 2.832087 1.352941 8 N 7.146525 4.666761 5.975676 4.776897 2.188930 9 N 9.352694 12.791392 15.732060 9.467871 11.010954 10 C 3.850982 2.894869 5.668514 1.404526 2.467421 11 C 2.837000 3.126271 6.367123 2.390653 3.829320 12 C 3.656927 2.929328 6.373329 2.405210 1.448444 13 C 5.007581 2.370970 4.132673 2.418550 2.855427 14 C 3.925170 4.156534 6.407116 2.810068 5.017732 15 C 1.747197 4.154031 7.830968 3.018459 4.303455 16 C 5.225568 1.354077 3.587082 3.732819 3.355674 17 C 6.241979 3.614580 3.609677 2.744518 3.630045 18 C 2.536190 6.237215 9.953941 4.363846 5.632263 19 C 6.530872 2.334162 2.342780 4.862815 4.386730 20 C 7.387504 4.108580 2.353190 4.131874 4.602178 21 C 5.928530 3.530989 5.813564 4.191206 1.341974 22 C 1.717084 5.994410 10.133505 5.114294 5.846904 23 C 7.485924 3.589330 1.339059 4.988919 4.895945 24 C 3.984212 7.608100 11.105470 5.143353 6.574885 25 C 7.092012 5.151037 6.303507 4.039216 2.087861 26 C 4.712310 8.711380 12.413178 6.524701 7.753262 27 C 4.967118 8.000689 11.024261 4.821496 6.573838 28 C 6.085875 9.975986 13.509318 7.435317 8.753318 29 C 6.286266 9.359406 12.239668 5.989570 7.724118 30 C 6.763733 10.268830 13.432485 7.207520 8.742004 31 C 8.195574 11.660325 14.692184 8.433901 9.977490 32 H 2.779988 2.385484 6.064608 3.302383 4.078487 33 H 3.340597 3.898860 7.421557 2.560845 2.075039 34 H 3.322611 2.307275 6.397514 3.349882 2.059610 35 H 4.384810 4.997718 6.963319 2.516011 5.191633 36 H 4.793877 3.979709 5.480568 3.095108 5.152781 37 H 3.835857 4.676328 7.097788 3.838985 5.928326 38 H 5.210183 4.581080 6.364986 0.972294 2.492777 39 H 6.446370 4.490466 4.494839 2.323237 3.870837 40 H 6.937567 2.571393 2.606670 5.834584 5.070608 41 H 8.340378 5.191429 2.595569 4.751828 5.414533 42 H 5.801943 3.097133 5.820059 4.844058 2.128993 43 H 2.454617 6.801119 11.090798 6.153654 6.660674 44 H 8.041310 6.154765 6.758991 4.641839 3.128559 45 H 4.447944 8.705638 12.659778 7.039190 8.048774 46 H 4.889476 7.363032 10.092566 3.863996 5.859400 47 H 6.790062 10.845007 14.507816 8.483573 9.689720 48 H 7.106609 9.821461 12.348867 6.127100 7.986047 6 7 8 9 10 6 N 0.000000 7 N 5.121074 0.000000 8 N 6.964255 2.256117 0.000000 9 N 7.608684 10.653211 12.719652 0.000000 10 C 3.195636 2.982698 4.421848 10.310681 0.000000 11 C 2.488349 4.473831 5.861317 10.036026 1.558883 12 C 3.528179 2.427921 3.602807 10.308665 1.548848 13 C 4.646756 3.363732 4.198090 11.760537 1.535944 14 C 3.029548 5.405130 6.924024 10.112284 2.552232 15 C 1.295575 4.928596 6.478610 8.865522 2.544702 16 C 5.504719 4.192493 4.362473 12.865231 2.575334 17 C 5.470152 3.665549 4.528487 12.150810 2.546812 18 C 1.378549 6.012633 7.780221 6.865757 4.402586 19 C 6.837630 5.090479 4.836318 14.165095 3.864766 20 C 6.809528 4.653636 4.986406 13.508244 3.841030 21 C 6.029673 2.199824 1.321396 12.252521 3.531681 22 C 2.312918 6.490761 7.962747 7.771454 4.785624 23 C 7.376961 5.259452 5.110648 14.434266 4.329459 24 C 2.455484 6.714915 8.640009 5.390348 5.502018 25 C 6.430469 1.322235 1.354716 11.757135 4.084336 26 C 3.734889 7.945178 9.785173 4.831929 6.805920 27 C 2.833218 6.433774 8.535431 4.834871 5.524861 28 C 4.871059 8.784762 10.705562 3.508982 7.894835 29 C 4.216214 7.440221 9.572500 3.511907 6.816556 30 C 5.065650 8.561329 10.610223 2.595369 7.901506 31 C 6.467242 9.688377 11.753088 1.159538 9.221633 32 H 3.326969 4.964793 5.974983 10.935285 2.141997 33 H 2.935379 2.715300 4.201359 9.314926 2.161866 34 H 3.957293 3.303939 3.918440 10.945479 2.197069 35 H 2.795875 5.325216 7.103010 9.321625 2.823292 36 H 4.062618 5.509254 6.830558 11.070266 2.769184 37 H 3.273662 6.411203 7.882356 10.186799 3.500049 38 H 3.755622 2.001518 4.092780 9.609607 1.934292 39 H 5.236834 3.573087 4.858794 11.444808 2.706854 40 H 7.574018 5.906430 5.351681 15.007931 4.727037 41 H 7.550050 5.246159 5.600548 13.917677 4.710107 42 H 6.351007 3.227475 2.150322 12.848610 3.919811 43 H 3.354948 7.336780 8.707154 7.738205 5.801875 44 H 7.156402 2.101010 2.148659 11.957877 4.924355 45 H 4.091598 8.404946 10.096563 5.634264 7.117444 46 H 2.458011 5.623994 7.792848 5.655164 4.717458 47 H 5.835740 9.764834 11.625331 3.488127 8.885009 48 H 4.848364 7.524733 9.713002 3.493006 7.127585 11 12 13 14 15 11 C 0.000000 12 C 2.550105 0.000000 13 C 2.525199 2.529523 0.000000 14 C 1.532021 3.908017 3.082962 0.000000 15 C 1.506908 2.890243 3.866454 2.493431 0.000000 16 C 3.174051 3.085153 1.393278 3.864025 4.489732 17 C 3.555841 3.646141 1.394722 3.616239 4.904849 18 C 3.670903 4.385549 5.882153 4.290382 2.217051 19 C 4.451103 4.387617 2.448540 4.884594 5.827721 20 C 4.733832 4.805623 2.437874 4.682050 6.159734 21 C 4.826238 2.529690 3.451237 6.031287 5.402729 22 C 3.915459 4.530732 6.172859 4.771494 2.436416 23 C 5.072642 5.079285 2.793623 5.203936 6.523905 24 C 4.935863 5.490100 7.009642 5.344848 3.583521 25 C 5.611954 3.472475 4.080632 6.529092 6.167945 26 C 6.158726 6.668988 8.315784 6.586411 4.723241 27 C 5.211482 5.671092 6.990948 5.420805 4.117414 28 C 7.349477 7.777760 9.409917 7.667594 5.971309 29 C 6.572340 6.937900 8.257214 6.687821 5.502381 30 C 7.529341 7.896679 9.386376 7.713888 6.299017 31 C 8.909640 9.218657 10.686870 9.026983 7.716384 32 H 1.094024 2.828844 2.627264 2.153138 2.111507 33 H 2.842711 1.091825 3.461310 4.173461 2.617332 34 H 2.742185 1.089220 2.867215 4.223584 3.049854 35 H 2.163905 4.176387 3.551048 1.090363 2.747117 36 H 2.171197 4.247131 2.714195 1.092628 3.446171 37 H 2.164470 4.705646 4.023682 1.092574 2.726947 38 H 3.221801 2.417877 2.722935 3.769782 3.749259 39 H 3.734253 3.886605 2.127884 3.601168 4.925665 40 H 5.168153 5.065903 3.424046 5.673219 6.472225 41 H 5.612311 5.716270 3.422341 5.376975 7.015007 42 H 4.980334 2.865985 3.742851 6.268644 5.552573 43 H 4.951100 5.401485 7.171823 5.815863 3.496373 44 H 6.468801 4.455490 4.879837 7.253366 7.020730 45 H 6.341758 6.891205 8.599856 6.866250 4.849587 46 H 4.559733 5.023484 6.125836 4.694305 3.709908 47 H 8.288349 8.705217 10.403215 8.627964 6.867893 48 H 7.036758 7.337437 8.491360 7.037056 6.134376 16 17 18 19 20 16 C 0.000000 17 C 2.369123 0.000000 18 C 6.621484 6.789905 0.000000 19 C 1.383624 2.782399 7.983179 0.000000 20 C 2.754795 1.390320 8.128049 2.423532 0.000000 21 C 3.487457 4.161090 6.813332 4.212234 4.793796 22 C 6.644299 7.272035 1.367432 7.998436 8.540198 23 C 2.365468 2.384963 8.628382 1.386196 1.385152 24 C 7.888125 7.760582 1.475674 9.242381 9.133510 25 C 4.663077 4.194292 7.295510 5.277993 4.856094 26 C 9.112771 9.125293 2.511012 10.478722 10.492699 27 C 8.054892 7.514258 2.481624 9.362598 8.893101 28 C 10.298560 10.110761 3.781035 11.657532 11.491440 29 C 9.371474 8.677770 3.761312 10.661187 10.045321 30 C 10.416991 9.913436 4.270426 11.743007 11.291585 31 C 11.763436 11.131682 5.706231 13.074533 12.499541 32 H 2.754580 3.831800 4.311440 3.978221 4.800450 33 H 4.136295 4.474517 3.590718 5.461229 5.727172 34 H 2.925713 4.169774 4.659252 4.208800 5.169201 35 H 4.587944 3.832093 4.098155 5.611756 4.994796 36 H 3.412969 2.986863 5.353040 4.197523 3.843409 37 H 4.583999 4.616175 4.324004 5.549525 5.573062 38 H 4.000884 2.893315 4.896340 5.052637 4.206545 39 H 3.348484 1.083077 6.577557 3.865412 2.147687 40 H 2.151826 3.864725 8.638331 1.082376 3.408590 41 H 3.837788 2.163604 8.896279 3.398123 1.083079 42 H 3.383292 4.640449 7.060319 4.034835 5.153768 43 H 7.560172 8.308916 2.211129 8.903774 9.563906 44 H 5.548619 4.735188 8.026230 6.045972 5.288565 45 H 9.254138 9.528961 2.741315 10.620301 10.868868 46 H 7.273674 6.540186 2.666874 8.539386 7.910837 47 H 11.240324 11.147300 4.657037 12.606884 12.525705 48 H 9.695169 8.746937 4.628843 10.931137 10.082431 21 22 23 24 25 21 C 0.000000 22 C 6.862967 0.000000 23 C 4.793744 8.833654 0.000000 24 C 7.810316 2.540063 9.774702 0.000000 25 C 2.087949 7.700862 5.339945 7.991387 0.000000 26 C 8.931222 3.037115 11.082613 1.399802 9.187980 27 C 7.877132 3.763321 9.707475 1.399744 7.696380 28 C 9.956330 4.417306 12.178249 2.421152 10.000103 29 C 9.019480 4.947108 10.936098 2.420530 8.644287 30 C 9.997919 5.212868 12.114332 2.794982 9.755160 31 C 11.226970 6.624943 13.384990 4.230813 10.831454 32 H 4.830783 4.224729 4.833946 5.692962 5.969514 33 H 3.244602 3.826311 6.114043 4.577449 3.881687 34 H 2.648121 4.482120 5.158151 5.912849 4.134985 35 H 6.334522 4.872359 5.753866 4.900834 6.506189 36 H 6.022590 5.793643 4.352127 6.403587 6.492744 37 H 6.910196 4.663796 5.962725 5.391677 7.550718 38 H 3.711003 5.643825 5.102670 5.562701 3.196024 39 H 4.619213 7.250644 3.371487 7.377782 4.220973 40 H 4.692940 8.503264 2.160567 9.961952 5.998520 41 H 5.607059 9.411359 2.142769 9.805345 5.342993 42 H 1.080381 6.905210 4.870181 8.177820 3.147392 43 H 7.599628 1.079769 9.802691 2.944504 8.502716 44 H 3.131697 8.542193 5.903513 8.586236 1.080233 45 H 9.148828 2.750544 11.338810 2.161123 9.630353 46 H 7.191411 4.020125 8.789543 2.144567 6.894286 47 H 10.855782 5.083174 13.175730 3.404641 10.960663 48 H 9.288287 5.885394 11.075926 3.404036 8.674783 26 27 28 29 30 26 C 0.000000 27 C 2.412756 0.000000 28 C 1.385553 2.787873 0.000000 29 C 2.786364 1.386025 2.423628 0.000000 30 C 2.408473 2.409339 1.399347 1.398863 0.000000 31 C 3.720881 3.722782 2.454295 2.455779 1.435832 32 H 6.808040 6.138681 8.075210 7.516959 8.387248 33 H 5.718359 4.780022 6.786861 6.014667 6.915552 34 H 6.978049 6.315348 8.181922 7.622740 8.467589 35 H 6.199274 4.731333 7.146066 5.911096 7.024558 36 H 7.666318 6.397919 8.729889 7.634473 8.718422 37 H 6.498741 5.638213 7.609233 6.884733 7.780140 38 H 6.919869 5.143840 7.754910 6.214745 7.450732 39 H 8.770495 6.953970 9.648312 8.024936 9.319126 40 H 11.140501 10.189693 12.368059 11.515477 12.542064 41 H 11.187058 9.438202 12.113373 10.512089 11.808607 42 H 9.231143 8.411276 10.339472 9.612278 10.514219 43 H 2.935336 4.300533 4.265089 5.302371 5.289609 44 H 9.785534 8.141303 10.489798 8.969293 10.118163 45 H 1.084613 3.401070 2.132729 3.870804 3.385894 46 H 3.390446 1.083698 3.871486 2.148987 3.396128 47 H 2.148123 3.871926 1.084079 3.404987 2.155291 48 H 3.870487 2.148159 3.404932 1.084137 2.154590 31 32 33 34 35 31 C 0.000000 32 H 9.793676 0.000000 33 H 8.228203 3.324529 0.000000 34 H 9.830901 2.600245 1.779563 0.000000 35 H 8.273213 3.058823 4.255541 4.717363 0.000000 36 H 10.004314 2.497783 4.736411 4.539402 1.776681 37 H 9.098473 2.479683 4.891850 4.857151 1.774836 38 H 8.615072 4.034430 2.553344 3.474556 3.462994 39 H 10.468574 4.280780 4.507563 4.623733 3.497686 40 H 13.900237 4.514433 6.141084 4.682706 6.493194 41 H 12.953185 5.773245 6.576241 6.171080 5.545525 42 H 11.792160 4.750421 3.641177 2.545278 6.731562 43 H 6.630711 5.161665 4.658290 5.256341 5.930738 44 H 11.098477 6.907264 4.770638 5.186475 7.115374 45 H 4.585006 6.837478 5.980117 7.034077 6.637767 46 H 4.601923 5.569562 4.234541 5.780894 3.918328 47 H 2.672956 8.953475 7.704082 9.041575 8.149863 48 H 2.675077 8.045841 6.464951 8.127292 6.151776 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967163 4.805567 0.000000 39 H 3.105756 4.655859 2.418707 0.000000 40 H 5.015935 6.213844 6.027529 4.947705 0.000000 41 H 4.496074 6.264874 4.757900 2.498623 4.295704 42 H 6.248881 7.040655 4.525686 5.268602 4.282939 43 H 6.833898 5.632263 6.631306 8.308813 9.340761 44 H 7.179566 8.307714 3.721595 4.600459 6.796634 45 H 7.954227 6.668879 7.476335 9.284444 11.194449 46 H 5.594169 5.069931 4.185627 5.924630 9.418613 47 H 9.702787 8.500793 8.801772 10.710230 13.280390 48 H 7.897936 7.326207 6.268548 7.988969 11.842656 41 42 43 44 45 41 H 0.000000 42 H 6.056815 0.000000 43 H 10.454255 7.574068 0.000000 44 H 5.578247 4.162648 9.346771 0.000000 45 H 11.632333 9.326365 2.300994 10.309292 0.000000 46 H 8.412547 7.793731 4.762629 7.310635 4.292204 47 H 13.167617 11.192769 4.724956 11.459771 2.458061 48 H 10.446614 9.974973 6.318537 8.876587 4.954890 46 47 48 46 H 0.000000 47 H 4.955546 0.000000 48 H 2.482994 4.298708 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832429 0.0629581 0.0598754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0921574683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0499738661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000009 0.000035 0.000022 Rot= 1.000000 -0.000015 0.000002 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540953 A.U. after 7 cycles NFock= 7 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 0.000007729 -0.000014323 -0.000017411 2 9 -0.000001983 0.000003316 -0.000002751 3 9 0.000004658 0.000003993 -0.000001339 4 8 0.000004362 0.000012535 0.000005210 5 7 0.000004277 -0.000017471 -0.000036194 6 7 0.000016350 0.000002267 0.000018317 7 7 -0.000002934 0.000012471 0.000025819 8 7 -0.000010056 0.000031208 -0.000011604 9 7 -0.000002354 -0.000000813 0.000000588 10 6 -0.000010422 0.000015082 -0.000008073 11 6 0.000006046 -0.000005695 -0.000003493 12 6 -0.000000218 0.000015746 -0.000008714 13 6 -0.000000658 -0.000004570 0.000009528 14 6 -0.000002431 -0.000005807 0.000004017 15 6 -0.000045194 -0.000006166 0.000017334 16 6 0.000001781 -0.000006907 -0.000005323 17 6 0.000007342 0.000008470 0.000011479 18 6 0.000030758 -0.000011738 0.000025640 19 6 0.000012180 0.000004774 0.000009244 20 6 -0.000001369 -0.000005987 -0.000002799 21 6 0.000013714 0.000004697 -0.000004092 22 6 0.000001674 0.000029953 -0.000037344 23 6 -0.000013225 -0.000002133 -0.000005153 24 6 -0.000001761 -0.000011601 -0.000003874 25 6 0.000004519 -0.000034072 0.000006953 26 6 -0.000019234 0.000019260 -0.000008748 27 6 0.000004593 -0.000013912 0.000016618 28 6 -0.000002593 -0.000009610 0.000010876 29 6 -0.000025924 -0.000001286 -0.000011481 30 6 -0.000011131 -0.000006878 0.000009507 31 6 0.000034205 0.000015169 -0.000012782 32 1 0.000010042 -0.000001754 -0.000001054 33 1 0.000001793 -0.000006577 0.000000303 34 1 -0.000005437 0.000004676 0.000000048 35 1 0.000002025 0.000001664 -0.000003800 36 1 -0.000003055 -0.000002554 -0.000006028 37 1 -0.000000097 -0.000000251 -0.000004498 38 1 -0.000004756 -0.000006927 0.000003907 39 1 -0.000001621 0.000005219 -0.000003205 40 1 -0.000001773 0.000000873 -0.000004172 41 1 -0.000000330 0.000002578 -0.000000557 42 1 -0.000007537 -0.000013152 0.000023342 43 1 -0.000000748 -0.000000269 -0.000007182 44 1 -0.000000139 -0.000005969 0.000008836 45 1 -0.000000694 -0.000008708 0.000007413 46 1 0.000003911 0.000006239 0.000001164 47 1 0.000001414 -0.000001243 -0.000002242 48 1 0.000004300 0.000006185 -0.000002226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045194 RMS 0.000012010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044544 RMS 0.000007426 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= 3.80D-08 DEPred=-4.29D-10 R=-8.85D+01 Trust test=-8.85D+01 RLast= 2.40D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00001 0.00205 0.00246 0.00351 0.00458 Eigenvalues --- 0.00578 0.01017 0.01172 0.01510 0.01640 Eigenvalues --- 0.01705 0.01718 0.01864 0.01999 0.02100 Eigenvalues --- 0.02141 0.02150 0.02168 0.02183 0.02196 Eigenvalues --- 0.02208 0.02213 0.02231 0.02249 0.02262 Eigenvalues --- 0.02275 0.02285 0.02323 0.02376 0.02458 Eigenvalues --- 0.02523 0.02867 0.02916 0.03877 0.04362 Eigenvalues --- 0.04834 0.05107 0.05161 0.05540 0.05626 Eigenvalues --- 0.05692 0.05731 0.06364 0.06490 0.06683 Eigenvalues --- 0.07911 0.08059 0.08213 0.09228 0.12224 Eigenvalues --- 0.13433 0.14325 0.15134 0.15728 0.15761 Eigenvalues --- 0.15942 0.15981 0.15992 0.16002 0.16004 Eigenvalues --- 0.16012 0.16037 0.16107 0.16387 0.16662 Eigenvalues --- 0.17490 0.18925 0.19977 0.21149 0.21936 Eigenvalues --- 0.22491 0.22765 0.23004 0.23514 0.23598 Eigenvalues --- 0.24159 0.24289 0.24588 0.24907 0.25048 Eigenvalues --- 0.25410 0.25778 0.25906 0.26870 0.27073 Eigenvalues --- 0.28097 0.29070 0.29596 0.30905 0.31369 Eigenvalues --- 0.32442 0.32955 0.33194 0.34080 0.34349 Eigenvalues --- 0.34523 0.34643 0.34815 0.34936 0.35165 Eigenvalues --- 0.35392 0.35464 0.35493 0.35516 0.35642 Eigenvalues --- 0.35661 0.35779 0.36066 0.36173 0.36376 Eigenvalues --- 0.36816 0.38365 0.41385 0.41832 0.42365 Eigenvalues --- 0.42475 0.43085 0.44542 0.46091 0.46277 Eigenvalues --- 0.46384 0.47084 0.47274 0.47466 0.47561 Eigenvalues --- 0.47896 0.48899 0.49579 0.50231 0.51455 Eigenvalues --- 0.52893 0.53443 0.54971 0.56088 0.60750 Eigenvalues --- 0.63797 0.65464 1.27582 Eigenvalue 1 is 1.26D-05 Eigenvector: D91 D92 D89 D90 D14 1 -0.49151 -0.48868 -0.45520 -0.45237 -0.11407 D15 D13 D19 D65 D18 1 -0.11142 -0.10639 0.09184 0.07661 0.07534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-7.58081770D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01238 0.58941 0.39821 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084851 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30172 -0.00001 -0.00003 0.00000 -0.00003 3.30170 R2 3.24482 0.00001 0.00001 -0.00000 0.00001 3.24482 R3 2.55884 -0.00000 -0.00001 0.00000 -0.00001 2.55882 R4 2.53045 -0.00000 -0.00002 -0.00000 -0.00002 2.53044 R5 2.65417 -0.00001 -0.00001 -0.00000 -0.00001 2.65416 R6 1.83737 -0.00001 -0.00001 -0.00000 -0.00001 1.83736 R7 2.55669 -0.00003 -0.00007 -0.00000 -0.00007 2.55662 R8 2.73716 -0.00002 -0.00004 -0.00000 -0.00004 2.73712 R9 2.53596 0.00001 0.00002 0.00000 0.00002 2.53598 R10 2.44828 0.00002 0.00003 -0.00000 0.00003 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49866 -0.00002 -0.00004 -0.00000 -0.00004 2.49862 R13 2.49708 0.00002 0.00005 -0.00000 0.00004 2.49712 R14 2.56004 -0.00001 -0.00002 0.00000 -0.00002 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94586 0.00002 0.00006 0.00000 0.00007 2.94593 R17 2.92690 -0.00001 -0.00001 -0.00000 -0.00001 2.92689 R18 2.90251 -0.00001 -0.00003 -0.00000 -0.00003 2.90248 R19 2.89510 0.00001 0.00001 -0.00000 0.00001 2.89511 R20 2.84764 -0.00000 -0.00001 -0.00000 -0.00002 2.84763 R21 2.06741 -0.00001 -0.00001 0.00000 -0.00001 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63291 -0.00001 -0.00001 -0.00000 -0.00001 2.63290 R25 2.63564 -0.00000 -0.00001 0.00000 -0.00001 2.63563 R26 2.06049 0.00000 0.00001 -0.00000 0.00001 2.06050 R27 2.06477 0.00001 0.00001 -0.00000 0.00001 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61467 -0.00000 -0.00001 0.00000 -0.00001 2.61466 R30 2.62732 0.00000 0.00001 -0.00000 0.00001 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58407 -0.00004 -0.00008 -0.00000 -0.00008 2.58399 R33 2.78862 -0.00002 -0.00005 -0.00000 -0.00005 2.78857 R34 2.61953 0.00001 0.00002 -0.00000 0.00002 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04162 0.00003 0.00007 -0.00000 0.00007 2.04169 R39 2.04047 -0.00001 -0.00001 0.00000 -0.00001 2.04045 R40 2.64524 -0.00002 -0.00003 -0.00000 -0.00003 2.64521 R41 2.64513 -0.00001 -0.00003 0.00000 -0.00003 2.64510 R42 2.04134 -0.00001 -0.00002 -0.00000 -0.00002 2.04132 R43 2.61831 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04962 0.00001 0.00003 0.00000 0.00003 2.04965 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04789 -0.00000 -0.00001 0.00000 -0.00001 2.04788 R47 2.64438 0.00001 0.00002 -0.00000 0.00002 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64347 0.00002 0.00004 0.00000 0.00004 2.64351 R50 2.04872 0.00000 0.00001 -0.00000 0.00001 2.04873 R51 2.71333 0.00004 0.00009 0.00000 0.00009 2.71342 A1 1.55997 0.00001 0.00002 -0.00000 0.00002 1.55999 A2 1.87705 -0.00001 -0.00006 0.00000 -0.00006 1.87699 A3 2.09637 -0.00000 0.00005 -0.00000 0.00005 2.09642 A4 1.90990 0.00000 0.00001 0.00000 0.00001 1.90991 A5 2.26946 -0.00000 -0.00003 0.00000 -0.00003 2.26943 A6 1.95426 0.00002 0.00007 0.00000 0.00007 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 0.00000 1.79069 A8 1.78990 -0.00002 -0.00004 -0.00000 -0.00004 1.78986 A9 1.87518 0.00000 -0.00002 0.00000 -0.00002 1.87516 A10 1.90166 -0.00001 -0.00007 0.00000 -0.00007 1.90159 A11 1.93022 0.00000 0.00005 0.00000 0.00005 1.93026 A12 1.92480 0.00001 0.00006 -0.00000 0.00006 1.92486 A13 1.90867 0.00000 0.00003 -0.00000 0.00003 1.90870 A14 1.92280 -0.00001 -0.00004 -0.00000 -0.00004 1.92276 A15 1.94292 0.00000 0.00001 -0.00000 0.00001 1.94292 A16 1.95813 -0.00000 -0.00003 -0.00000 -0.00003 1.95810 A17 1.85645 0.00000 0.00003 -0.00000 0.00003 1.85648 A18 1.92451 0.00000 0.00005 -0.00000 0.00005 1.92456 A19 1.90262 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87601 -0.00000 -0.00006 0.00000 -0.00006 1.87595 A21 1.93333 -0.00001 -0.00004 -0.00000 -0.00004 1.93329 A22 1.89772 0.00001 0.00009 0.00000 0.00009 1.89782 A23 1.87915 -0.00000 -0.00008 0.00000 -0.00008 1.87907 A24 1.89664 -0.00000 -0.00002 0.00000 -0.00002 1.89662 A25 1.94769 0.00001 0.00004 -0.00000 0.00004 1.94773 A26 1.90864 -0.00000 0.00001 -0.00000 0.00001 1.90866 A27 2.14702 0.00001 0.00001 0.00000 0.00001 2.14703 A28 2.10512 -0.00001 -0.00001 0.00000 -0.00001 2.10510 A29 2.03105 0.00000 -0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92882 0.00001 0.00003 0.00000 0.00003 1.92885 A32 1.91959 0.00000 0.00002 0.00000 0.00002 1.91961 A33 1.90158 -0.00000 -0.00001 -0.00000 -0.00001 1.90156 A34 1.89874 -0.00000 -0.00002 -0.00000 -0.00002 1.89872 A35 1.89347 -0.00000 -0.00001 -0.00000 -0.00001 1.89346 A36 1.98584 -0.00002 -0.00007 -0.00000 -0.00007 1.98577 A37 2.11474 0.00002 0.00008 0.00000 0.00009 2.11483 A38 2.18260 0.00001 -0.00002 -0.00000 -0.00002 2.18258 A39 2.08224 0.00000 -0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 0.00001 -0.00000 0.00001 2.04181 A41 2.15912 -0.00000 -0.00000 0.00000 -0.00000 2.15912 A42 2.13230 0.00000 0.00001 -0.00000 0.00001 2.13231 A43 2.05620 0.00000 0.00005 0.00000 0.00005 2.05625 A44 2.09466 -0.00000 -0.00005 -0.00000 -0.00005 2.09460 A45 2.00303 -0.00001 -0.00004 -0.00000 -0.00004 2.00299 A46 2.07102 0.00001 0.00003 -0.00000 0.00003 2.07106 A47 2.20903 -0.00000 0.00001 0.00000 0.00001 2.20905 A48 2.04731 0.00000 0.00002 -0.00000 0.00002 2.04733 A49 2.11253 0.00000 0.00003 -0.00000 0.00003 2.11256 A50 2.12334 -0.00001 -0.00004 0.00000 -0.00004 2.12330 A51 2.06780 -0.00000 -0.00000 0.00000 -0.00000 2.06780 A52 2.12118 0.00000 -0.00001 -0.00000 -0.00001 2.12117 A53 2.09421 0.00000 0.00001 -0.00000 0.00001 2.09422 A54 1.92931 -0.00000 -0.00001 0.00000 -0.00001 1.92930 A55 2.14069 -0.00000 -0.00002 -0.00000 -0.00002 2.14067 A56 2.21318 0.00000 0.00003 0.00000 0.00003 2.21321 A57 1.92165 0.00001 0.00003 0.00000 0.00003 1.92168 A58 2.11218 -0.00000 -0.00001 -0.00000 -0.00001 2.11217 A59 2.24926 -0.00001 -0.00002 0.00000 -0.00002 2.24925 A60 2.06901 0.00001 0.00002 0.00000 0.00002 2.06903 A61 2.08538 -0.00000 0.00000 -0.00000 0.00000 2.08539 A62 2.12879 -0.00000 -0.00002 -0.00000 -0.00002 2.12877 A63 2.12328 -0.00001 -0.00003 0.00000 -0.00003 2.12325 A64 2.08214 0.00001 0.00003 -0.00000 0.00003 2.08217 A65 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A66 2.00481 0.00002 0.00004 0.00000 0.00004 2.00485 A67 2.12322 -0.00001 -0.00001 0.00000 -0.00001 2.12321 A68 2.15514 -0.00001 -0.00003 -0.00000 -0.00003 2.15511 A69 2.10733 0.00000 0.00001 0.00000 0.00001 2.10733 A70 2.10063 -0.00000 -0.00000 0.00000 -0.00000 2.10063 A71 2.07514 0.00000 -0.00001 -0.00000 -0.00001 2.07513 A72 2.10590 0.00001 0.00003 0.00000 0.00003 2.10593 A73 2.07493 0.00000 0.00001 -0.00000 0.00001 2.07494 A74 2.10235 -0.00001 -0.00004 -0.00000 -0.00004 2.10231 A75 2.08962 -0.00000 -0.00000 0.00000 -0.00000 2.08962 A76 2.10110 0.00000 0.00002 -0.00000 0.00002 2.10111 A77 2.09245 -0.00000 -0.00002 0.00000 -0.00002 2.09243 A78 2.09088 -0.00001 -0.00002 -0.00000 -0.00002 2.09085 A79 2.10037 0.00001 0.00005 0.00000 0.00005 2.10042 A80 2.09193 -0.00000 -0.00003 0.00000 -0.00003 2.09191 A81 2.09484 -0.00001 -0.00001 0.00000 -0.00001 2.09483 A82 2.09283 0.00000 0.00000 -0.00000 0.00000 2.09284 A83 2.09551 0.00000 0.00001 -0.00000 0.00001 2.09552 A84 3.14048 0.00000 0.00002 0.00000 0.00002 3.14050 A85 3.14077 0.00000 0.00003 0.00000 0.00003 3.14081 D1 0.00673 0.00001 0.00016 0.00000 0.00017 0.00690 D2 -3.13852 0.00001 0.00021 -0.00000 0.00020 -3.13831 D3 -0.00574 -0.00001 -0.00023 -0.00000 -0.00024 -0.00598 D4 3.12237 -0.00000 0.00003 0.00000 0.00003 3.12240 D5 -2.82693 -0.00000 -0.00038 0.00001 -0.00037 -2.82730 D6 -0.74162 0.00000 -0.00036 0.00001 -0.00035 -0.74197 D7 1.37427 -0.00001 -0.00043 0.00001 -0.00042 1.37385 D8 3.03535 -0.00001 0.00008 -0.00000 0.00008 3.03543 D9 0.01197 -0.00001 -0.00015 -0.00000 -0.00016 0.01182 D10 -1.03374 0.00000 0.00024 -0.00001 0.00023 -1.03352 D11 1.04929 -0.00000 0.00025 -0.00001 0.00024 1.04953 D12 3.11542 0.00000 0.00027 -0.00001 0.00026 3.11568 D13 1.96208 0.00000 0.00053 -0.00001 0.00052 1.96260 D14 -2.23807 0.00000 0.00054 -0.00001 0.00053 -2.23754 D15 -0.17195 0.00000 0.00056 -0.00001 0.00055 -0.17139 D16 -0.01826 0.00000 0.00012 0.00000 0.00012 -0.01814 D17 3.12763 0.00000 0.00007 0.00000 0.00007 3.12770 D18 -3.02622 0.00000 -0.00015 -0.00000 -0.00015 -3.02637 D19 0.11967 -0.00000 -0.00020 -0.00000 -0.00020 0.11947 D20 -0.00568 -0.00000 -0.00004 0.00000 -0.00004 -0.00572 D21 3.13974 -0.00000 -0.00009 0.00000 -0.00008 3.13966 D22 0.00109 -0.00001 -0.00015 -0.00000 -0.00015 0.00094 D23 -3.12656 -0.00000 -0.00016 -0.00000 -0.00016 -3.12672 D24 -0.00221 0.00001 0.00014 0.00001 0.00015 -0.00207 D25 3.13369 0.00000 0.00007 -0.00000 0.00007 3.13375 D26 0.01562 0.00000 -0.00003 0.00000 -0.00003 0.01559 D27 -3.13049 0.00000 0.00002 0.00000 0.00003 -3.13047 D28 -0.00826 -0.00001 -0.00007 -0.00001 -0.00008 -0.00834 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90200 -0.00000 -0.00019 -0.00000 -0.00020 -0.90220 D31 1.26415 -0.00000 -0.00015 -0.00001 -0.00015 1.26400 D32 -2.97243 -0.00000 -0.00022 -0.00001 -0.00022 -2.97265 D33 -2.97246 -0.00000 -0.00013 -0.00000 -0.00014 -2.97260 D34 -0.80630 0.00000 -0.00009 -0.00001 -0.00009 -0.80639 D35 1.24030 -0.00000 -0.00016 -0.00001 -0.00016 1.24014 D36 1.19372 0.00000 -0.00013 -0.00000 -0.00014 1.19358 D37 -2.92331 0.00000 -0.00009 -0.00000 -0.00009 -2.92340 D38 -0.87670 -0.00000 -0.00016 -0.00000 -0.00016 -0.87687 D39 1.23715 0.00000 0.00008 -0.00000 0.00008 1.23723 D40 -0.84654 -0.00000 0.00001 -0.00000 0.00001 -0.84653 D41 -2.95254 -0.00001 -0.00002 -0.00000 -0.00002 -2.95256 D42 -2.99184 0.00000 0.00005 -0.00000 0.00005 -2.99179 D43 1.20766 -0.00000 -0.00002 -0.00000 -0.00002 1.20763 D44 -0.89835 -0.00000 -0.00005 -0.00000 -0.00005 -0.89840 D45 -0.88327 0.00001 0.00010 -0.00000 0.00010 -0.88317 D46 -2.96695 0.00000 0.00002 -0.00000 0.00002 -2.96694 D47 1.21023 -0.00000 -0.00000 -0.00000 -0.00001 1.21022 D48 -3.05757 0.00001 0.00001 -0.00000 0.00001 -3.05756 D49 0.08121 0.00000 -0.00017 -0.00000 -0.00018 0.08104 D50 1.16397 0.00000 -0.00001 -0.00000 -0.00001 1.16396 D51 -1.98043 -0.00000 -0.00020 -0.00000 -0.00020 -1.98063 D52 -0.95424 -0.00000 -0.00007 -0.00000 -0.00007 -0.95431 D53 2.18454 -0.00001 -0.00026 -0.00000 -0.00026 2.18428 D54 1.11756 -0.00000 -0.00002 -0.00001 -0.00003 1.11753 D55 -0.98365 -0.00000 -0.00001 -0.00001 -0.00003 -0.98368 D56 -3.07381 -0.00000 -0.00003 -0.00001 -0.00005 -3.07386 D57 -1.06749 -0.00000 -0.00002 -0.00001 -0.00003 -1.06753 D58 3.11448 -0.00000 -0.00002 -0.00001 -0.00003 3.11445 D59 1.02432 -0.00000 -0.00004 -0.00001 -0.00005 1.02427 D60 -3.12310 0.00000 0.00002 -0.00001 0.00001 -3.12309 D61 1.05887 0.00000 0.00002 -0.00001 0.00001 1.05888 D62 -1.03129 0.00000 0.00001 -0.00001 -0.00001 -1.03129 D63 1.92871 -0.00000 -0.00071 -0.00000 -0.00071 1.92799 D64 -1.21697 -0.00000 -0.00067 -0.00001 -0.00067 -1.21765 D65 -2.17812 0.00000 -0.00069 -0.00000 -0.00069 -2.17881 D66 0.95939 0.00000 -0.00064 -0.00001 -0.00065 0.95874 D67 -0.10618 -0.00000 -0.00069 -0.00000 -0.00069 -0.10687 D68 3.03133 -0.00000 -0.00065 -0.00001 -0.00065 3.03068 D69 -0.00100 0.00000 -0.00007 0.00000 -0.00007 -0.00107 D70 3.13409 -0.00000 -0.00020 0.00000 -0.00020 3.13389 D71 -3.13989 0.00000 0.00011 0.00000 0.00011 -3.13978 D72 -0.00480 -0.00000 -0.00002 0.00000 -0.00002 -0.00482 D73 -3.13615 0.00000 0.00009 -0.00000 0.00009 -3.13606 D74 0.01358 0.00000 0.00009 -0.00000 0.00009 0.01367 D75 0.00281 -0.00000 -0.00008 -0.00000 -0.00008 0.00273 D76 -3.13064 -0.00000 -0.00009 -0.00000 -0.00009 -3.13073 D77 3.13826 -0.00000 -0.00005 -0.00000 -0.00005 3.13822 D78 -0.00152 -0.00000 -0.00003 -0.00000 -0.00003 -0.00156 D79 0.00303 0.00000 0.00008 -0.00000 0.00008 0.00311 D80 -3.13675 0.00000 0.00009 -0.00000 0.00009 -3.13666 D81 0.00075 0.00000 0.00012 0.00000 0.00012 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13403 0.00000 0.00013 0.00000 0.00013 3.13415 D84 -0.00793 0.00000 0.00001 0.00000 0.00001 -0.00793 D85 0.00398 0.00001 0.00027 0.00000 0.00027 0.00425 D86 -3.12277 0.00000 -0.00003 -0.00000 -0.00003 -3.12280 D87 3.13033 0.00001 0.00028 0.00000 0.00028 3.13062 D88 0.00358 -0.00000 -0.00001 -0.00000 -0.00001 0.00357 D89 -2.93432 -0.00000 -0.00018 0.00000 -0.00017 -2.93450 D90 0.20910 -0.00000 -0.00012 0.00000 -0.00012 0.20898 D91 0.22304 -0.00000 -0.00019 0.00000 -0.00019 0.22285 D92 -2.91672 0.00000 -0.00014 0.00000 -0.00013 -2.91686 D93 3.14138 0.00000 0.00002 -0.00000 0.00002 3.14139 D94 0.00089 -0.00000 -0.00004 -0.00000 -0.00004 0.00085 D95 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00203 D96 3.14066 -0.00000 -0.00005 -0.00000 -0.00005 3.14061 D97 3.14001 -0.00000 -0.00011 0.00000 -0.00011 3.13990 D98 -0.00269 -0.00000 -0.00006 0.00000 -0.00006 -0.00275 D99 -0.00122 -0.00000 0.00001 0.00000 0.00001 -0.00121 D100 3.13926 0.00000 0.00006 0.00000 0.00006 3.13932 D101 -3.12958 -0.00000 -0.00006 -0.00000 -0.00007 -3.12964 D102 0.02629 0.00000 0.00010 -0.00000 0.00009 0.02638 D103 0.01019 -0.00000 -0.00012 -0.00000 -0.00012 0.01007 D104 -3.11713 0.00000 0.00004 -0.00000 0.00004 -3.11709 D105 3.13142 -0.00000 -0.00001 0.00000 -0.00001 3.13141 D106 -0.00914 0.00000 0.00011 0.00000 0.00011 -0.00902 D107 -0.00839 0.00000 0.00004 0.00000 0.00004 -0.00834 D108 3.13424 0.00000 0.00016 0.00000 0.00016 3.13441 D109 -0.00501 0.00000 0.00012 0.00000 0.00012 -0.00489 D110 -3.13975 0.00000 0.00009 0.00000 0.00010 -3.13965 D111 3.12251 -0.00000 -0.00004 0.00000 -0.00004 3.12247 D112 -0.01222 -0.00000 -0.00006 0.00000 -0.00006 -0.01228 D113 0.00145 0.00000 0.00003 0.00000 0.00003 0.00148 D114 -3.13873 0.00000 0.00010 -0.00000 0.00010 -3.13864 D115 -3.14119 -0.00000 -0.00009 0.00000 -0.00009 -3.14128 D116 0.00181 -0.00000 -0.00002 -0.00000 -0.00003 0.00178 D117 -0.00207 -0.00000 -0.00004 -0.00000 -0.00004 -0.00211 D118 -3.14040 -0.00000 -0.00008 0.00000 -0.00007 -3.14047 D119 3.13270 -0.00000 -0.00002 -0.00000 -0.00002 3.13268 D120 -0.00563 -0.00000 -0.00005 0.00000 -0.00005 -0.00568 D121 0.00384 -0.00000 -0.00003 -0.00000 -0.00003 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13915 -0.00000 -0.00010 -0.00000 -0.00010 -3.13925 D124 -0.00083 -0.00000 -0.00006 -0.00000 -0.00006 -0.00089 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003869 0.000006 NO RMS Displacement 0.000848 0.000004 NO Predicted change in Energy=-3.786732D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719721 2.594768 2 9 0 -3.548504 -0.954828 1.778532 3 9 0 -6.994535 -0.945073 -1.382989 4 8 0 -0.814691 0.222574 -1.278032 5 7 0 -2.097940 2.014388 0.698566 6 7 0 1.549808 -1.063092 0.252818 7 7 0 -1.832670 2.723066 -0.422933 8 7 0 -3.638111 3.568456 0.633374 9 7 0 8.612139 1.019725 -1.665169 10 6 0 -1.509662 -0.228792 -0.144028 11 6 0 -0.881547 -1.592055 0.276932 12 6 0 -1.347329 0.810983 0.992386 13 6 0 -2.997373 -0.431841 -0.467393 14 6 0 -0.813236 -2.562916 -0.906228 15 6 0 0.483070 -1.423741 0.893569 16 6 0 -3.942580 -0.781198 0.494761 17 6 0 -3.470307 -0.266430 -1.769010 18 6 0 2.649739 -0.992362 1.080794 19 6 0 -5.287167 -0.959086 0.221188 20 6 0 -4.810820 -0.435691 -2.096704 21 6 0 -3.181639 2.524974 1.303395 22 6 0 2.404307 -1.311096 2.387669 23 6 0 -5.698478 -0.778908 -1.090270 24 6 0 3.943154 -0.575761 0.505417 25 6 0 -2.782836 3.642504 -0.414603 26 6 0 5.141584 -0.714011 1.215382 27 6 0 3.975150 -0.026193 -0.781514 28 6 0 6.343822 -0.303519 0.662313 29 6 0 5.172786 0.385689 -1.344611 30 6 0 6.363278 0.250399 -0.622599 31 6 0 7.607145 0.675853 -1.200128 32 1 0 -1.539515 -2.010872 1.044100 33 1 0 -0.290318 1.069773 1.080930 34 1 0 -1.705015 0.422727 1.945128 35 1 0 -0.146076 -2.170505 -1.674221 36 1 0 -1.805657 -2.709219 -1.339295 37 1 0 -0.434478 -3.531954 -0.572729 38 1 0 -0.993019 1.173768 -1.371715 39 1 0 -2.753565 -0.004803 -2.537706 40 1 0 -5.985371 -1.226405 1.003866 41 1 0 -5.166835 -0.304954 -3.111210 42 1 0 -3.589773 2.111660 2.214382 43 1 0 3.087510 -1.316050 3.223788 44 1 0 -2.853460 4.391694 -1.189589 45 1 0 5.144384 -1.157982 2.204976 46 1 0 3.046682 0.073403 -1.331440 47 1 0 7.268802 -0.414956 1.216589 48 1 0 5.191288 0.813195 -2.340734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606262 4.266449 6.290062 0.000000 5 N 5.064270 3.476594 6.088343 2.960449 0.000000 6 N 2.560557 5.322810 8.700321 3.096336 4.793291 7 N 5.959217 4.617081 6.404826 2.831949 1.352905 8 N 7.145814 4.666853 5.975219 4.777039 2.188951 9 N 9.352720 12.792153 15.732397 9.468392 11.012828 10 C 3.850650 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656311 2.929383 6.373152 2.405145 1.448424 13 C 5.007416 2.370958 4.132677 2.418572 2.855254 14 C 3.925553 4.156389 6.407274 2.810194 5.017722 15 C 1.747183 4.154109 7.831118 3.018341 4.303529 16 C 5.225522 1.354072 3.587092 3.732832 3.355523 17 C 6.241878 3.614563 3.609674 2.744536 3.629663 18 C 2.536185 6.237505 9.954119 4.363761 5.632682 19 C 6.530949 2.334156 2.342795 4.862819 4.386411 20 C 7.387513 4.108576 2.353183 4.131898 4.601753 21 C 5.927784 3.531200 5.813438 4.191331 1.341984 22 C 1.717087 5.994492 10.133610 5.113849 5.846549 23 C 7.486022 3.589340 1.339051 4.988947 4.895540 24 C 3.984184 7.608512 11.105652 5.143454 6.575789 25 C 7.091324 5.150878 6.302542 4.039186 2.087819 26 C 4.712210 8.711645 12.413312 6.524686 7.753836 27 C 4.967132 8.001348 11.024522 4.821929 6.575487 28 C 6.085795 9.976385 13.509500 7.435457 8.754276 29 C 6.286277 9.360123 12.239938 5.990069 7.725975 30 C 6.763711 10.269441 13.432740 7.207885 8.743531 31 C 8.195600 11.661048 14.692511 8.434386 9.979248 32 H 2.780061 2.385509 6.064976 3.302415 4.078474 33 H 3.339778 3.898902 7.421390 2.560745 2.075090 34 H 3.322131 2.307350 6.397363 3.349850 2.059538 35 H 4.385140 4.997589 6.963324 2.516116 5.191649 36 H 4.794223 3.979478 5.480745 3.095347 5.152744 37 H 3.836527 4.676234 7.098085 3.839074 5.928339 38 H 5.209751 4.580992 6.364574 0.972290 2.492700 39 H 6.446271 4.490477 4.494808 2.323297 3.870456 40 H 6.937741 2.571416 2.606653 5.834597 5.070312 41 H 8.340401 5.191427 2.595570 4.751840 5.414042 42 H 5.801130 3.097582 5.820403 4.844242 2.129021 43 H 2.454608 6.801171 11.090881 6.153123 6.660139 44 H 8.040633 6.154521 6.757735 4.641763 3.128502 45 H 4.447792 8.705712 12.659864 7.039024 8.048879 46 H 4.889544 7.363807 10.092868 3.864623 5.861354 47 H 6.789965 10.845338 14.507984 8.483657 9.690506 48 H 7.106665 9.822333 12.349213 6.127802 7.988307 6 7 8 9 10 6 N 0.000000 7 N 5.121795 0.000000 8 N 6.964953 2.256122 0.000000 9 N 7.608766 10.655447 12.721948 0.000000 10 C 3.195919 2.982547 4.421961 10.311330 0.000000 11 C 2.488347 4.473781 5.861448 10.036096 1.558917 12 C 3.528812 2.427909 3.602809 10.310052 1.548844 13 C 4.646939 3.363324 4.198167 11.761058 1.535929 14 C 3.029329 5.405037 6.924162 10.111825 2.552272 15 C 1.295592 4.928674 6.478724 8.865632 2.544698 16 C 5.504936 4.192105 4.362500 12.865830 2.575323 17 C 5.470284 3.664815 4.528351 12.151151 2.546785 18 C 1.378549 6.013118 7.780637 6.865786 4.402709 19 C 6.837839 5.089861 4.836105 14.165618 3.864745 20 C 6.809660 4.652809 4.986157 13.508526 3.841014 21 C 6.030300 2.199810 1.321419 12.254442 3.531822 22 C 2.312848 6.490448 7.962311 7.771448 4.785397 23 C 7.377147 5.258673 5.110346 14.434658 4.329455 24 C 2.455485 6.715969 8.640978 5.390403 5.502306 25 C 6.431165 1.322215 1.354708 11.759606 4.084252 26 C 3.734869 7.945929 9.785771 4.831994 6.806064 27 C 2.833246 6.435664 8.537280 4.834921 5.525450 28 C 4.871058 8.785954 10.706634 3.509047 7.895124 29 C 4.216244 7.442394 9.574672 3.511966 6.817192 30 C 5.065679 8.563148 10.612010 2.595417 7.902015 31 C 6.467327 9.690470 11.755198 1.159536 9.222250 32 H 3.326910 4.964705 5.975090 10.935298 2.142043 33 H 2.936145 2.715480 4.201362 9.316507 2.161850 34 H 3.957960 3.303872 3.918313 10.946886 2.197092 35 H 2.795687 5.325163 7.103167 9.321157 2.823315 36 H 4.062475 5.509099 6.830704 11.069855 2.769259 37 H 3.273255 6.411135 7.882498 10.185897 3.500098 38 H 3.756145 2.001381 4.092850 9.610874 1.934247 39 H 5.236986 3.572336 4.858637 11.445095 2.706873 40 H 7.574276 5.905845 5.351409 15.008535 4.727035 41 H 7.550149 5.245226 5.600197 13.917828 4.710083 42 H 6.351541 3.227485 2.150391 12.850288 3.920035 43 H 3.354874 7.336293 8.706470 7.738170 5.801578 44 H 7.157094 2.100975 2.148626 11.960615 4.924214 45 H 4.091565 8.405219 10.096602 5.634337 7.117411 46 H 2.458074 5.626204 7.795020 5.655193 4.718214 47 H 5.835737 9.765859 11.626197 3.488179 8.885233 48 H 4.848437 7.527387 9.715713 3.493030 7.128393 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489797 17 C 3.555958 3.645979 1.394717 3.616388 4.904883 18 C 3.670941 4.385935 5.882257 4.290349 2.217115 19 C 4.451207 4.387506 2.448527 4.884608 5.827832 20 C 4.733974 4.805459 2.437880 4.682200 6.159808 21 C 4.826384 2.529662 3.451434 6.031450 5.402814 22 C 3.915480 4.530431 6.172732 4.771729 2.436427 23 C 5.072798 5.079145 2.793636 5.204050 6.524029 24 C 4.935869 5.490848 7.009850 5.344603 3.583562 25 C 5.611927 3.472436 4.080330 6.529031 6.168005 26 C 6.158714 6.669432 8.315887 6.586317 4.723245 27 C 5.211501 5.672421 6.991373 5.420255 4.117483 28 C 7.349476 7.778487 9.410134 7.667377 5.971331 29 C 6.572353 6.939332 8.257685 6.687220 5.502447 30 C 7.529362 7.897841 9.386764 7.713465 6.299076 31 C 8.909714 9.219977 10.687361 9.026562 7.716496 32 H 1.094018 2.828864 2.627414 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173568 2.617412 34 H 2.742321 1.089220 2.867182 4.223691 3.050071 35 H 2.163913 4.176490 3.550955 1.090368 2.747185 36 H 2.171227 4.247189 2.714195 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726993 38 H 3.221839 2.417876 2.722722 3.769855 3.749320 39 H 3.734436 3.886458 2.127910 3.601463 4.925732 40 H 5.168283 5.065818 3.424042 5.673244 6.472389 41 H 5.612471 5.716069 3.422344 5.377189 7.015081 42 H 4.980533 2.865937 3.743294 6.268893 5.552626 43 H 4.951116 5.401039 7.171642 5.816144 3.496374 44 H 6.468724 4.455439 4.879423 7.253234 7.020773 45 H 6.341736 6.891265 8.599828 6.866343 4.849564 46 H 4.559780 5.025089 6.126373 4.693608 3.710015 47 H 8.288348 8.705797 10.403386 8.627829 6.867908 48 H 7.036813 7.339156 8.491979 7.036352 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621683 6.789943 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487649 4.161122 6.813676 4.212255 4.793791 22 C 6.644310 7.271891 1.367388 7.998520 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888416 7.760677 1.475648 9.242648 9.133604 25 C 4.662733 4.193662 7.295963 5.277360 4.855291 26 C 9.112949 9.125327 2.510953 10.478899 10.492746 27 C 8.055393 7.514499 2.481610 9.363024 8.893294 28 C 10.298849 10.110877 3.780989 11.657798 11.491548 29 C 9.372023 8.678043 3.761301 10.661649 10.045531 30 C 10.417456 9.913666 4.270407 11.743411 11.291774 31 C 11.764004 11.132002 5.706261 13.075031 12.499809 32 H 2.754740 3.832052 4.311445 3.978484 4.800758 33 H 4.136267 4.474364 3.591147 5.461129 5.727017 34 H 2.925695 4.169654 4.659768 4.208703 5.169072 35 H 4.587821 3.832101 4.098135 5.611678 4.994788 36 H 3.412838 2.987127 5.353035 4.197497 3.843644 37 H 4.583991 4.616383 4.323895 5.549643 5.573303 38 H 4.000692 2.892917 4.896592 5.052337 4.206135 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638623 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383813 4.640797 7.060559 4.035275 5.154164 43 H 7.560146 8.308712 2.211072 8.903833 9.563801 44 H 5.548156 4.734380 8.026699 6.045169 5.287510 45 H 9.254172 9.528921 2.741253 10.620368 10.868865 46 H 7.274279 6.540497 2.666888 8.539890 7.911077 47 H 11.240563 11.147391 4.656993 12.607111 12.525797 48 H 9.695858 8.747325 4.628862 10.931717 10.082730 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793720 8.833709 0.000000 24 C 7.811147 2.540008 9.774894 0.000000 25 C 2.087925 7.700476 5.339136 7.992443 0.000000 26 C 8.931675 3.037014 11.082743 1.399785 9.188716 27 C 7.878764 3.763275 9.707780 1.399728 7.698333 28 C 9.957197 4.417221 12.178445 2.421144 10.001336 29 C 9.021358 4.947067 10.936424 2.420534 8.646599 30 C 9.999429 5.212814 12.114626 2.794988 9.757102 31 C 11.228746 6.624936 13.385365 4.230869 10.833733 32 H 4.830912 4.224760 4.834278 5.692924 5.969449 33 H 3.244509 3.825847 6.113913 4.578349 3.881779 34 H 2.647959 4.482021 5.158034 5.913676 4.134851 35 H 6.334695 4.872575 5.753843 4.900595 6.506167 36 H 6.022783 5.793859 4.352260 6.403393 6.492635 37 H 6.910363 4.664212 5.962953 5.391210 7.550671 38 H 3.711069 5.643522 5.102304 5.563298 3.195961 39 H 4.619208 7.250473 3.371472 7.377848 4.220340 40 H 4.692917 8.503456 2.160548 9.962299 5.997879 41 H 5.606981 9.411280 2.142773 9.805368 5.342056 42 H 1.080417 6.904657 4.870600 8.178496 3.147411 43 H 7.598921 1.079762 9.802714 2.944435 8.502123 44 H 3.131663 8.541821 5.902468 8.587352 1.080221 45 H 9.148753 2.750426 11.338871 2.161119 9.630559 46 H 7.193367 4.020106 8.789904 2.144556 6.896546 47 H 10.856447 5.083090 13.175903 3.404638 10.961715 48 H 9.290628 5.885378 11.076347 3.404059 8.677651 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807957 6.138676 8.075135 7.516943 8.387214 33 H 5.718874 4.781637 6.787708 6.016371 6.916915 34 H 6.978583 6.316675 8.182715 7.624166 8.468782 35 H 6.199236 4.730698 7.145894 5.910420 7.024128 36 H 7.666250 6.397459 8.729710 7.633947 8.718055 37 H 6.498509 5.637267 7.608776 6.883687 7.779343 38 H 6.920270 5.144993 7.755571 6.216024 7.451771 39 H 8.770520 6.954155 9.648409 8.025148 9.319313 40 H 11.140754 10.190194 12.368402 11.516017 12.542546 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231415 8.412721 10.340132 9.613941 10.515512 43 H 2.935195 4.300474 4.264967 5.302317 5.289528 44 H 9.786360 8.143351 10.491166 8.971774 10.120280 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229721 3.324489 0.000000 34 H 9.832245 2.600316 1.779572 0.000000 35 H 8.272784 3.058828 4.255710 4.717503 0.000000 36 H 10.003945 2.497818 4.736510 4.539455 1.776682 37 H 9.097636 2.479705 4.891960 4.857301 1.774825 38 H 8.616274 4.034446 2.553444 3.474544 3.463089 39 H 10.468845 4.281071 4.507420 4.623640 3.497838 40 H 13.900815 4.514714 6.141010 4.682633 6.493138 41 H 12.953331 5.773579 6.576043 6.170922 5.545561 42 H 11.793702 4.750620 3.640968 2.545055 6.731807 43 H 6.630672 5.161703 4.657651 5.256102 5.930992 44 H 11.100984 6.907146 4.770756 5.186336 7.115283 45 H 4.585071 6.837365 5.980163 7.034232 6.637947 46 H 4.601958 5.569613 4.236490 5.782435 3.917438 47 H 2.672986 8.953388 7.704746 9.042227 8.149794 48 H 2.675109 8.045879 6.466964 8.128966 6.150948 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805639 0.000000 39 H 3.106217 4.656188 2.418282 0.000000 40 H 5.015889 6.213985 6.027254 4.947688 0.000000 41 H 4.496409 6.265191 4.757437 2.498574 4.295687 42 H 6.249205 7.040899 4.525800 5.268871 4.283329 43 H 6.834159 5.632777 6.630880 8.308570 9.340945 44 H 7.179364 8.307598 3.721486 4.599629 6.795819 45 H 7.954324 6.668965 7.476463 9.284420 11.194587 46 H 5.593589 5.068799 4.187076 5.924868 9.419189 47 H 9.702680 8.500463 8.802332 10.710313 13.280692 48 H 7.897311 7.324986 6.270141 7.989281 11.843311 41 42 43 44 45 41 H 0.000000 42 H 6.057151 0.000000 43 H 10.454125 7.573256 0.000000 44 H 5.576991 4.162660 9.346195 0.000000 45 H 11.632314 9.326100 2.300803 10.309582 0.000000 46 H 8.412645 7.795504 4.762599 7.312963 4.292191 47 H 13.167651 11.193214 4.724831 11.460967 2.458079 48 H 10.446752 9.977081 6.318502 8.879682 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832795 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782718670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360883377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000009 -0.000034 -0.000023 Rot= 1.000000 0.000016 -0.000002 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 7 cycles NFock= 7 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 0.000000022 -0.000001366 -0.000000919 2 9 -0.000000013 -0.000000979 -0.000000485 3 9 -0.000000035 0.000000732 -0.000000382 4 8 -0.000000037 0.000000653 0.000000170 5 7 0.000000154 -0.000000390 0.000001186 6 7 0.000000031 -0.000000057 -0.000000612 7 7 -0.000000170 0.000000090 0.000001548 8 7 -0.000000163 -0.000000408 0.000001941 9 7 -0.000000035 0.000000886 0.000000516 10 6 -0.000000031 0.000000037 -0.000000012 11 6 -0.000000027 -0.000000149 -0.000000841 12 6 -0.000000050 -0.000000507 0.000000536 13 6 -0.000000056 0.000000223 -0.000000168 14 6 -0.000000022 0.000000459 -0.000001355 15 6 -0.000000070 -0.000000624 -0.000000670 16 6 0.000000091 -0.000000300 -0.000000258 17 6 -0.000000033 0.000000975 -0.000000012 18 6 0.000000010 -0.000000518 -0.000000417 19 6 0.000000072 -0.000000136 -0.000000370 20 6 0.000000040 0.000001143 -0.000000128 21 6 0.000000092 -0.000000711 0.000001442 22 6 0.000000092 -0.000001477 -0.000000672 23 6 -0.000000025 0.000000583 -0.000000316 24 6 0.000000057 -0.000000267 -0.000000293 25 6 0.000000142 0.000000326 0.000002233 26 6 0.000000068 -0.000000640 -0.000000382 27 6 -0.000000020 0.000000419 -0.000000053 28 6 -0.000000013 -0.000000331 -0.000000266 29 6 0.000000111 0.000000698 0.000000255 30 6 0.000000010 0.000000332 0.000000118 31 6 -0.000000096 0.000000640 0.000000356 32 1 0.000000034 -0.000000583 -0.000001027 33 1 0.000000033 -0.000000614 0.000000645 34 1 0.000000023 -0.000001069 0.000000312 35 1 0.000000007 0.000000912 -0.000001124 36 1 -0.000000008 0.000000728 -0.000001402 37 1 -0.000000006 0.000000301 -0.000001876 38 1 -0.000000030 0.000000763 0.000000697 39 1 -0.000000025 0.000001374 0.000000083 40 1 -0.000000002 -0.000000573 -0.000000545 41 1 -0.000000044 0.000001682 -0.000000055 42 1 0.000000000 -0.000001230 0.000001282 43 1 0.000000046 -0.000001767 -0.000000750 44 1 -0.000000031 0.000000635 0.000002488 45 1 -0.000000003 -0.000001224 -0.000000635 46 1 -0.000000047 0.000000712 0.000000054 47 1 -0.000000000 -0.000000662 -0.000000271 48 1 -0.000000036 0.000001279 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002488 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000030 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 25 26 34 64 83 85 86 DE= -3.80D-08 DEPred=-3.79D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.38D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 0 Eigenvalues --- 0.00024 0.00203 0.00237 0.00340 0.00460 Eigenvalues --- 0.00583 0.01031 0.01206 0.01478 0.01563 Eigenvalues --- 0.01679 0.01755 0.01859 0.02000 0.02103 Eigenvalues --- 0.02127 0.02150 0.02170 0.02186 0.02193 Eigenvalues --- 0.02208 0.02213 0.02235 0.02248 0.02267 Eigenvalues --- 0.02275 0.02284 0.02337 0.02364 0.02444 Eigenvalues --- 0.02522 0.02799 0.02933 0.03865 0.04642 Eigenvalues --- 0.04804 0.05016 0.05210 0.05483 0.05623 Eigenvalues --- 0.05681 0.05764 0.06352 0.06729 0.07138 Eigenvalues --- 0.07954 0.08097 0.08212 0.09227 0.12263 Eigenvalues --- 0.13496 0.14308 0.15135 0.15676 0.15729 Eigenvalues --- 0.15947 0.15971 0.15986 0.16002 0.16005 Eigenvalues --- 0.16009 0.16025 0.16102 0.16358 0.16633 Eigenvalues --- 0.17310 0.18891 0.20037 0.21282 0.21931 Eigenvalues --- 0.22469 0.22753 0.23018 0.23379 0.23631 Eigenvalues --- 0.24125 0.24226 0.24588 0.24905 0.25002 Eigenvalues --- 0.25409 0.25804 0.25937 0.26698 0.27096 Eigenvalues --- 0.28200 0.28999 0.29647 0.30613 0.31044 Eigenvalues --- 0.32165 0.32749 0.33010 0.34077 0.34258 Eigenvalues --- 0.34514 0.34598 0.34798 0.34867 0.35012 Eigenvalues --- 0.35379 0.35452 0.35484 0.35520 0.35642 Eigenvalues --- 0.35649 0.35779 0.36021 0.36099 0.36292 Eigenvalues --- 0.36765 0.38473 0.41325 0.41728 0.42302 Eigenvalues --- 0.42670 0.43178 0.44489 0.45831 0.46221 Eigenvalues --- 0.46340 0.47067 0.47242 0.47395 0.47604 Eigenvalues --- 0.47900 0.48678 0.49196 0.50313 0.51485 Eigenvalues --- 0.52919 0.53390 0.54926 0.55979 0.60484 Eigenvalues --- 0.63273 0.64878 1.27481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.38036682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.32202 0.00702 0.67096 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 -0.00000 2.63563 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 -0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 -0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 -0.00000 0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 -0.00000 0.00000 -0.00000 1.87907 A24 1.89662 0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 -0.00000 0.00000 0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.552468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719732 2.594764 2 9 0 -3.548499 -0.954825 1.778535 3 9 0 -6.994539 -0.945063 -1.382978 4 8 0 -0.814693 0.222568 -1.278037 5 7 0 -2.097933 2.014387 0.698561 6 7 0 1.549807 -1.063095 0.252816 7 7 0 -1.832666 2.723062 -0.422939 8 7 0 -3.638103 3.568456 0.633371 9 7 0 8.612135 1.019741 -1.665160 10 6 0 -1.509662 -0.228795 -0.144031 11 6 0 -0.881548 -1.592060 0.276928 12 6 0 -1.347324 0.810980 0.992381 13 6 0 -2.997374 -0.431841 -0.467392 14 6 0 -0.813238 -2.562919 -0.906233 15 6 0 0.483068 -1.423747 0.893566 16 6 0 -3.942578 -0.781195 0.494765 17 6 0 -3.470310 -0.266431 -1.769009 18 6 0 2.649738 -0.992367 1.080793 19 6 0 -5.287166 -0.959079 0.221196 20 6 0 -4.810824 -0.435688 -2.096699 21 6 0 -3.181630 2.524976 1.303393 22 6 0 2.404306 -1.311107 2.387666 23 6 0 -5.698481 -0.778902 -1.090262 24 6 0 3.943152 -0.575762 0.505418 25 6 0 -2.782831 3.642501 -0.414608 26 6 0 5.141581 -0.714004 1.215386 27 6 0 3.975149 -0.026198 -0.781514 28 6 0 6.343818 -0.303509 0.662319 29 6 0 5.172784 0.385689 -1.344610 30 6 0 6.363275 0.250406 -0.622594 31 6 0 7.607142 0.675865 -1.200121 32 1 0 -1.539517 -2.010876 1.044096 33 1 0 -0.290312 1.069769 1.080923 34 1 0 -1.705008 0.422726 1.945125 35 1 0 -0.146073 -2.170510 -1.674223 36 1 0 -1.805658 -2.709217 -1.339304 37 1 0 -0.434485 -3.531960 -0.572734 38 1 0 -0.993019 1.173763 -1.371721 39 1 0 -2.753569 -0.004807 -2.537707 40 1 0 -5.985369 -1.226396 1.003876 41 1 0 -5.166842 -0.304951 -3.111204 42 1 0 -3.589762 2.111663 2.214382 43 1 0 3.087509 -1.316063 3.223786 44 1 0 -2.853456 4.391690 -1.189595 45 1 0 5.144380 -1.157973 2.204982 46 1 0 3.046681 0.073393 -1.331443 47 1 0 7.268798 -0.414939 1.216598 48 1 0 5.191287 0.813192 -2.340734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606266 4.266448 6.290061 0.000000 5 N 5.064273 3.476593 6.088341 2.960449 0.000000 6 N 2.560557 5.322806 8.700321 3.096336 4.793286 7 N 5.959221 4.617079 6.404822 2.831948 1.352904 8 N 7.145817 4.666852 5.975214 4.777039 2.188951 9 N 9.352720 12.792145 15.732398 9.468391 11.012813 10 C 3.850651 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656314 2.929382 6.373151 2.405145 1.448424 13 C 5.007416 2.370957 4.132677 2.418572 2.855253 14 C 3.925553 4.156393 6.407279 2.810192 5.017722 15 C 1.747183 4.154106 7.831117 3.018343 4.303529 16 C 5.225519 1.354072 3.587092 3.732832 3.355522 17 C 6.241878 3.614563 3.609674 2.744536 3.629662 18 C 2.536185 6.237499 9.954118 4.363763 5.632677 19 C 6.530946 2.334156 2.342795 4.862819 4.386409 20 C 7.387512 4.108576 2.353183 4.131897 4.601752 21 C 5.927785 3.531199 5.813435 4.191331 1.341984 22 C 1.717087 5.994487 10.133609 5.113853 5.846549 23 C 7.486020 3.589341 1.339051 4.988947 4.895538 24 C 3.984184 7.608506 11.105652 5.143455 6.575781 25 C 7.091328 5.150877 6.302537 4.039186 2.087819 26 C 4.712210 8.711638 12.413311 6.524686 7.753824 27 C 4.967132 8.001343 11.024523 4.821929 6.575480 28 C 6.085795 9.976377 13.509500 7.435456 8.754263 29 C 6.286277 9.360117 12.239940 5.990068 7.725965 30 C 6.763711 10.269434 13.432741 7.207885 8.743519 31 C 8.195600 11.661040 14.692512 8.434384 9.979234 32 H 2.780062 2.385510 6.064974 3.302415 4.078476 33 H 3.339784 3.898901 7.421389 2.560745 2.075090 34 H 3.322132 2.307349 6.397363 3.349851 2.059538 35 H 4.385137 4.997593 6.963335 2.516116 5.191650 36 H 4.794224 3.979485 5.480751 3.095340 5.152742 37 H 3.836527 4.676235 7.098086 3.839074 5.928339 38 H 5.209755 4.580991 6.364573 0.972290 2.492700 39 H 6.446272 4.490477 4.494808 2.323297 3.870456 40 H 6.937737 2.571416 2.606653 5.834596 5.070310 41 H 8.340401 5.191427 2.595570 4.751840 5.414041 42 H 5.801130 3.097582 5.820402 4.844242 2.129021 43 H 2.454608 6.801165 11.090879 6.153126 6.660140 44 H 8.040637 6.154519 6.757729 4.641762 3.128502 45 H 4.447791 8.705704 12.659863 7.039024 8.048867 46 H 4.889544 7.363804 10.092869 3.864623 5.861351 47 H 6.789965 10.845329 14.507983 8.483657 9.690492 48 H 7.106666 9.822328 12.349215 6.127802 7.988299 6 7 8 9 10 6 N 0.000000 7 N 5.121792 0.000000 8 N 6.964948 2.256122 0.000000 9 N 7.608766 10.655435 12.721931 0.000000 10 C 3.195918 2.982546 4.421961 10.311326 0.000000 11 C 2.488347 4.473781 5.861448 10.036096 1.558918 12 C 3.528807 2.427909 3.602809 10.310040 1.548845 13 C 4.646938 3.363322 4.198166 11.761056 1.535929 14 C 3.029331 5.405035 6.924161 10.111828 2.552272 15 C 1.295592 4.928675 6.478723 8.865632 2.544698 16 C 5.504934 4.192103 4.362498 12.865826 2.575323 17 C 5.470286 3.664812 4.528349 12.151152 2.546784 18 C 1.378549 6.013116 7.780633 6.865786 4.402708 19 C 6.837838 5.089857 4.836101 14.165615 3.864744 20 C 6.809661 4.652805 4.986154 13.508528 3.841014 21 C 6.030295 2.199810 1.321419 12.254425 3.531822 22 C 2.312847 6.490451 7.962311 7.771448 4.785398 23 C 7.377147 5.258669 5.110342 14.434658 4.329455 24 C 2.455484 6.715964 8.640970 5.390403 5.502304 25 C 6.431162 1.322215 1.354708 11.759592 4.084251 26 C 3.734869 7.945921 9.785759 4.831994 6.806062 27 C 2.833246 6.435660 8.537274 4.834921 5.525448 28 C 4.871058 8.785944 10.706620 3.509047 7.895120 29 C 4.216244 7.442387 9.574662 3.511966 6.817189 30 C 5.065679 8.563138 10.611997 2.595417 7.902012 31 C 6.467327 9.690459 11.755182 1.159536 9.222247 32 H 3.326910 4.964705 5.975091 10.935298 2.142043 33 H 2.936138 2.715480 4.201363 9.316492 2.161850 34 H 3.957953 3.303872 3.918313 10.946873 2.197092 35 H 2.795685 5.325162 7.103169 9.321158 2.823317 36 H 4.062475 5.509093 6.830702 11.069856 2.769256 37 H 3.273261 6.411134 7.882497 10.185908 3.500098 38 H 3.756144 2.001380 4.092850 9.610869 1.934247 39 H 5.236988 3.572334 4.858636 11.445098 2.706873 40 H 7.574274 5.905841 5.351405 15.008531 4.727034 41 H 7.550152 5.245223 5.600194 13.917833 4.710083 42 H 6.351535 3.227485 2.150391 12.850270 3.920036 43 H 3.354874 7.336297 8.706471 7.738170 5.801579 44 H 7.157091 2.100975 2.148626 11.960601 4.924213 45 H 4.091566 8.405211 10.096589 5.634338 7.117408 46 H 2.458072 5.626203 7.795018 5.655194 4.718212 47 H 5.835738 9.765847 11.626181 3.488179 8.885230 48 H 4.848437 7.527381 9.715705 3.493030 7.128391 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082941 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863950 4.489795 17 C 3.555958 3.645979 1.394717 3.616390 4.904884 18 C 3.670941 4.385930 5.882256 4.290350 2.217115 19 C 4.451207 4.387505 2.448527 4.884612 5.827831 20 C 4.733974 4.805459 2.437880 4.682202 6.159809 21 C 4.826385 2.529662 3.451434 6.031451 5.402813 22 C 3.915480 4.530430 6.172731 4.771729 2.436427 23 C 5.072798 5.079144 2.793635 5.204055 6.524029 24 C 4.935869 5.490840 7.009848 5.344604 3.583562 25 C 5.611927 3.472436 4.080329 6.529030 6.168005 26 C 6.158715 6.669422 8.315885 6.586321 4.723245 27 C 5.211500 5.672414 6.991372 5.420254 4.117483 28 C 7.349477 7.778476 9.410132 7.667382 5.971331 29 C 6.572352 6.939323 8.257684 6.687221 5.502447 30 C 7.529362 7.897830 9.386762 7.713468 6.299076 31 C 8.909714 9.219966 10.687359 9.026565 7.716496 32 H 1.094018 2.828867 2.627412 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173567 2.617411 34 H 2.742322 1.089221 2.867182 4.223692 3.050069 35 H 2.163913 4.176490 3.550961 1.090368 2.747183 36 H 2.171227 4.247189 2.714195 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726995 38 H 3.221839 2.417875 2.722722 3.769853 3.749322 39 H 3.734435 3.886458 2.127910 3.601462 4.925733 40 H 5.168283 5.065817 3.424042 5.673249 6.472388 41 H 5.612471 5.716068 3.422344 5.377191 7.015082 42 H 4.980534 2.865937 3.743295 6.268895 5.552624 43 H 4.951116 5.401039 7.171641 5.816144 3.496374 44 H 6.468723 4.455439 4.879421 7.253232 7.020774 45 H 6.341737 6.891255 8.599826 6.866349 4.849564 46 H 4.559779 5.025084 6.126373 4.693604 3.710014 47 H 8.288349 8.705785 10.403383 8.627834 6.867908 48 H 7.036812 7.339148 8.491978 7.036351 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621681 6.789944 0.000000 19 C 1.383619 2.782380 7.983387 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487648 4.161122 6.813670 4.212253 4.793790 22 C 6.644307 7.271892 1.367388 7.998517 8.540140 23 C 2.365483 2.384967 8.628546 1.386205 1.385151 24 C 7.888413 7.760678 1.475648 9.242646 9.133605 25 C 4.662731 4.193659 7.295960 5.277356 4.855287 26 C 9.112945 9.125328 2.510953 10.478896 10.492747 27 C 8.055390 7.514501 2.481610 9.363022 8.893296 28 C 10.298845 10.110878 3.780989 11.657794 11.491549 29 C 9.372020 8.678045 3.761301 10.661647 10.045533 30 C 10.417452 9.913667 4.270407 11.743408 11.291776 31 C 11.764000 11.132003 5.706261 13.075028 12.499811 32 H 2.754738 3.832050 4.311445 3.978482 4.800756 33 H 4.136267 4.474364 3.591141 5.461128 5.727016 34 H 2.925695 4.169655 4.659761 4.208703 5.169072 35 H 4.587827 3.832109 4.098133 5.611686 4.994797 36 H 3.412844 2.987125 5.353036 4.197504 3.843645 37 H 4.583991 4.616382 4.323901 5.549644 5.573303 38 H 4.000691 2.892917 4.896593 5.052336 4.206134 39 H 3.348493 1.083079 6.577579 3.865397 2.147660 40 H 2.151835 3.864704 8.638620 1.082374 3.408568 41 H 3.837791 2.163606 8.896309 3.398124 1.083080 42 H 3.383813 4.640798 7.060552 4.035274 5.154164 43 H 7.560143 8.308713 2.211072 8.903829 9.563800 44 H 5.548153 4.734376 8.026698 6.045164 5.287505 45 H 9.254167 9.528921 2.741252 10.620364 10.868866 46 H 7.274277 6.540499 2.666888 8.539889 7.911079 47 H 11.240558 11.147391 4.656993 12.607107 12.525798 48 H 9.695856 8.747327 4.628862 10.931716 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793718 8.833707 0.000000 24 C 7.811137 2.540008 9.774894 0.000000 25 C 2.087925 7.700478 5.339132 7.992437 0.000000 26 C 8.931662 3.037013 11.082742 1.399785 9.188706 27 C 7.878757 3.763276 9.707781 1.399728 7.698328 28 C 9.957181 4.417220 12.178444 2.421144 10.001324 29 C 9.021347 4.947067 10.936424 2.420534 8.646591 30 C 9.999415 5.212814 12.114625 2.794988 9.757091 31 C 11.228730 6.624936 13.385365 4.230869 10.833720 32 H 4.830913 4.224760 4.834276 5.692924 5.969449 33 H 3.244510 3.825848 6.113912 4.578340 3.881780 34 H 2.647959 4.482017 5.158034 5.913667 4.134851 35 H 6.334697 4.872571 5.753853 4.900593 6.506168 36 H 6.022783 5.793860 4.352265 6.403393 6.492630 37 H 6.910363 4.664214 5.962953 5.391218 7.550670 38 H 3.711069 5.643526 5.102303 5.563297 3.195960 39 H 4.619208 7.250476 3.371472 7.377851 4.220339 40 H 4.692915 8.503452 2.160548 9.962295 5.997875 41 H 5.606980 9.411281 2.142773 9.805371 5.342052 42 H 1.080417 6.904653 4.870600 8.178485 3.147410 43 H 7.598920 1.079762 9.802712 2.944434 8.502126 44 H 3.131663 8.541824 5.902462 8.587347 1.080221 45 H 9.148739 2.750424 11.338870 2.161119 9.630549 46 H 7.193364 4.020107 8.789906 2.144556 6.896545 47 H 10.856430 5.083089 13.175902 3.404638 10.961701 48 H 9.290619 5.885378 11.076348 3.404059 8.677644 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138676 8.075136 7.516942 8.387215 33 H 5.718862 4.781628 6.787695 6.016360 6.916903 34 H 6.978572 6.316667 8.182702 7.624156 8.468770 35 H 6.199236 4.730695 7.145894 5.910418 7.024128 36 H 7.666253 6.397456 8.729713 7.633945 8.718056 37 H 6.498520 5.637271 7.608788 6.883693 7.779353 38 H 6.920268 5.144992 7.755567 6.216022 7.451768 39 H 8.770523 6.954158 9.648412 8.025151 9.319316 40 H 11.140750 10.190192 12.368397 11.516014 12.542542 41 H 11.187059 9.438281 12.113413 10.512170 11.808692 42 H 9.231400 8.412712 10.340115 9.613929 10.515496 43 H 2.935193 4.300475 4.264965 5.302317 5.289528 44 H 9.786351 8.143347 10.491155 8.971767 10.120269 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229708 3.324492 0.000000 34 H 9.832232 2.600320 1.779572 0.000000 35 H 8.272784 3.058828 4.255707 4.717503 0.000000 36 H 10.003946 2.497820 4.736508 4.539457 1.776682 37 H 9.097646 2.479703 4.891960 4.857302 1.774825 38 H 8.616270 4.034446 2.553443 3.474544 3.463089 39 H 10.468848 4.281068 4.507419 4.623640 3.497844 40 H 13.900811 4.514713 6.141009 4.682632 6.493146 41 H 12.953335 5.773576 6.576042 6.170922 5.545570 42 H 11.793685 4.750622 3.640968 2.545055 6.731809 43 H 6.630672 5.161703 4.657653 5.256099 5.930988 44 H 11.100971 6.907146 4.770757 5.186336 7.115283 45 H 4.585071 6.837366 5.980152 7.034220 6.637948 46 H 4.601958 5.569612 4.236484 5.782429 3.917433 47 H 2.672987 8.953389 7.704732 9.042214 8.149796 48 H 2.675109 8.045878 6.466954 8.128957 6.150945 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967236 4.805639 0.000000 39 H 3.106210 4.656187 2.418282 0.000000 40 H 5.015898 6.213987 6.027253 4.947688 0.000000 41 H 4.496408 6.265191 4.757436 2.498574 4.295687 42 H 6.249208 7.040900 4.525801 5.268872 4.283328 43 H 6.834160 5.632779 6.630884 8.308573 9.340940 44 H 7.179357 8.307596 3.721485 4.599627 6.795814 45 H 7.954329 6.668978 7.476460 9.284422 11.194582 46 H 5.593583 5.068800 4.187077 5.924871 9.419188 47 H 9.702684 8.500476 8.802328 10.710315 13.280687 48 H 7.897307 7.324990 6.270139 7.989285 11.843309 41 42 43 44 45 41 H 0.000000 42 H 6.057151 0.000000 43 H 10.454126 7.573252 0.000000 44 H 5.576986 4.162660 9.346199 0.000000 45 H 11.632316 9.326084 2.300799 10.309573 0.000000 46 H 8.412649 7.795499 4.762601 7.312963 4.292191 47 H 13.167654 11.193195 4.724829 11.460954 2.458079 48 H 10.446756 9.977071 6.318504 8.879677 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832796 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0786108635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0364273280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3437 2639. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000094 -0.000001422 -0.000000998 2 9 -0.000000056 -0.000000989 -0.000000530 3 9 -0.000000092 0.000000707 -0.000000402 4 8 -0.000000032 0.000000700 0.000000172 5 7 -0.000000111 -0.000000235 0.000001075 6 7 -0.000000018 -0.000000217 -0.000000698 7 7 -0.000000024 0.000000303 0.000001807 8 7 -0.000000092 -0.000000334 0.000002112 9 7 -0.000000060 0.000000835 0.000000503 10 6 -0.000000030 0.000000053 0.000000004 11 6 -0.000000011 -0.000000110 -0.000000832 12 6 0.000000003 -0.000000499 0.000000567 13 6 -0.000000056 0.000000263 -0.000000213 14 6 0.000000013 0.000000463 -0.000001336 15 6 -0.000000058 -0.000000483 -0.000000571 16 6 0.000000066 -0.000000259 -0.000000213 17 6 0.000000058 0.000000958 0.000000057 18 6 0.000000004 -0.000000641 -0.000000469 19 6 0.000000055 -0.000000182 -0.000000376 20 6 -0.000000065 0.000001132 -0.000000149 21 6 0.000000125 -0.000001064 0.000001563 22 6 -0.000000067 -0.000001280 -0.000000530 23 6 0.000000069 0.000000559 -0.000000291 24 6 0.000000105 -0.000000281 -0.000000271 25 6 0.000000183 0.000000139 0.000001846 26 6 0.000000146 -0.000000681 -0.000000414 27 6 -0.000000026 0.000000505 -0.000000044 28 6 -0.000000031 -0.000000350 -0.000000405 29 6 0.000000255 0.000000770 0.000000293 30 6 0.000000020 0.000000314 0.000000121 31 6 -0.000000165 0.000000645 0.000000415 32 1 0.000000065 -0.000000583 -0.000001040 33 1 -0.000000003 -0.000000620 0.000000657 34 1 0.000000029 -0.000001085 0.000000266 35 1 -0.000000043 0.000000909 -0.000001128 36 1 -0.000000018 0.000000705 -0.000001404 37 1 0.000000011 0.000000287 -0.000001873 38 1 -0.000000026 0.000000734 0.000000686 39 1 -0.000000017 0.000001414 0.000000082 40 1 0.000000005 -0.000000595 -0.000000560 41 1 -0.000000044 0.000001691 -0.000000051 42 1 -0.000000015 -0.000001222 0.000001235 43 1 0.000000031 -0.000001761 -0.000000711 44 1 -0.000000027 0.000000715 0.000002468 45 1 0.000000016 -0.000001225 -0.000000651 46 1 -0.000000089 0.000000755 0.000000051 47 1 -0.000000021 -0.000000705 -0.000000288 48 1 -0.000000054 0.000001269 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000706 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 0.000000089 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 25 26 34 64 72 85 87 DE= 2.27D-12 DEPred=-1.55D-12 R=-1.46D+00 Trust test=-1.46D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 0 Eigenvalues --- 0.00007 0.00220 0.00235 0.00389 0.00474 Eigenvalues --- 0.00587 0.00982 0.01170 0.01447 0.01534 Eigenvalues --- 0.01617 0.01750 0.01850 0.01996 0.02086 Eigenvalues --- 0.02104 0.02149 0.02178 0.02187 0.02194 Eigenvalues --- 0.02205 0.02215 0.02237 0.02242 0.02270 Eigenvalues --- 0.02276 0.02283 0.02339 0.02368 0.02438 Eigenvalues --- 0.02515 0.02919 0.03682 0.03875 0.04695 Eigenvalues --- 0.04822 0.05010 0.05287 0.05529 0.05600 Eigenvalues --- 0.05700 0.05726 0.06415 0.06731 0.07310 Eigenvalues --- 0.07889 0.08077 0.08912 0.09241 0.12367 Eigenvalues --- 0.13568 0.14135 0.15161 0.15552 0.15750 Eigenvalues --- 0.15962 0.15970 0.16000 0.16002 0.16006 Eigenvalues --- 0.16018 0.16050 0.16133 0.16417 0.16581 Eigenvalues --- 0.17182 0.19056 0.20089 0.21397 0.21954 Eigenvalues --- 0.22471 0.22589 0.22904 0.23166 0.23493 Eigenvalues --- 0.24056 0.24255 0.24539 0.24897 0.25042 Eigenvalues --- 0.25397 0.25772 0.25846 0.26882 0.27089 Eigenvalues --- 0.28063 0.28675 0.29322 0.29919 0.31341 Eigenvalues --- 0.31971 0.32711 0.33066 0.33566 0.34112 Eigenvalues --- 0.34443 0.34573 0.34686 0.34865 0.35000 Eigenvalues --- 0.35387 0.35454 0.35484 0.35517 0.35640 Eigenvalues --- 0.35643 0.35822 0.35953 0.36134 0.36345 Eigenvalues --- 0.36805 0.39258 0.40486 0.41695 0.42388 Eigenvalues --- 0.42830 0.43171 0.44402 0.44825 0.46299 Eigenvalues --- 0.46386 0.46868 0.47231 0.47396 0.47635 Eigenvalues --- 0.47906 0.48591 0.49382 0.50409 0.51532 Eigenvalues --- 0.52651 0.53413 0.54927 0.55930 0.60771 Eigenvalues --- 0.61155 0.64536 1.27275 Eigenvalue 1 is 6.64D-05 Eigenvector: D92 D91 D90 D89 D13 1 -0.39992 -0.38607 -0.35247 -0.33862 -0.15779 D14 D15 D37 D31 D36 1 -0.14959 -0.14797 -0.14606 -0.14532 -0.14326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.51508758D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00030965 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 3.30170 -0.00000 0.00000 -0.00001 -0.00001 3.30169 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24483 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00001 0.00001 2.65417 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00001 0.00001 2.55663 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73713 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00001 -0.00001 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49863 R13 2.49712 0.00000 0.00000 -0.00001 -0.00001 2.49711 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19120 R16 2.94593 0.00000 0.00000 -0.00001 -0.00001 2.94592 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89512 R20 2.84763 -0.00000 0.00000 0.00001 0.00001 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06740 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00001 0.00001 2.63291 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00001 0.00001 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00001 0.00001 2.58400 R33 2.78857 0.00000 0.00000 0.00001 0.00001 2.78858 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00001 -0.00001 2.61755 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00001 -0.00001 2.04168 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04046 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00001 0.00001 2.64511 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04133 R43 2.61832 -0.00000 0.00000 -0.00001 -0.00001 2.61831 R44 2.04965 -0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04789 R47 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00001 -0.00001 2.64350 R50 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00001 0.00001 1.90991 A5 2.26943 -0.00000 0.00000 -0.00001 -0.00001 2.26941 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00001 -0.00001 1.79068 A8 1.78986 0.00000 0.00000 0.00001 0.00001 1.78987 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00001 -0.00001 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90871 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94293 A16 1.95810 0.00000 0.00000 0.00001 0.00001 1.95812 A17 1.85648 -0.00000 0.00000 0.00001 0.00001 1.85648 A18 1.92456 -0.00000 0.00000 -0.00001 -0.00001 1.92455 A19 1.90263 0.00000 0.00000 -0.00001 -0.00001 1.90262 A20 1.87595 0.00000 0.00000 -0.00001 -0.00001 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 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0.00002 3.13270 D120 -0.00568 0.00000 0.00000 0.00002 0.00002 -0.00566 D121 0.00381 -0.00000 0.00000 -0.00001 -0.00001 0.00380 D122 -3.14102 -0.00000 0.00000 -0.00001 -0.00001 -3.14104 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001556 0.000006 NO RMS Displacement 0.000310 0.000004 NO Predicted change in Energy=-6.805824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749524 -1.719490 2.594846 2 9 0 -3.548622 -0.955074 1.778424 3 9 0 -6.994393 -0.945218 -1.383376 4 8 0 -0.814633 0.222833 -1.277799 5 7 0 -2.098162 2.014424 0.698813 6 7 0 1.549854 -1.062990 0.252860 7 7 0 -1.832807 2.723221 -0.422598 8 7 0 -3.638513 3.568295 0.633509 9 7 0 8.612278 1.019152 -1.665510 10 6 0 -1.509676 -0.228662 -0.143888 11 6 0 -0.881506 -1.591912 0.277022 12 6 0 -1.347502 0.811043 0.992613 13 6 0 -2.997347 -0.431781 -0.467398 14 6 0 -0.813174 -2.562740 -0.906167 15 6 0 0.483119 -1.423583 0.893643 16 6 0 -3.942604 -0.781329 0.494641 17 6 0 -3.470187 -0.266248 -1.769031 18 6 0 2.649800 -0.992244 1.080813 19 6 0 -5.287153 -0.959293 0.220933 20 6 0 -4.810662 -0.435575 -2.096856 21 6 0 -3.182021 2.524818 1.303514 22 6 0 2.404379 -1.310905 2.387714 23 6 0 -5.698370 -0.778989 -1.090537 24 6 0 3.943230 -0.575749 0.505375 25 6 0 -2.783102 3.642529 -0.414344 26 6 0 5.141636 -0.713740 1.215434 27 6 0 3.975268 -0.026561 -0.781720 28 6 0 6.343883 -0.303391 0.662289 29 6 0 5.172922 0.385173 -1.344891 30 6 0 6.363385 0.250128 -0.622794 31 6 0 7.607267 0.675415 -1.200409 32 1 0 -1.539444 -2.010782 1.044188 33 1 0 -0.290514 1.069890 1.081273 34 1 0 -1.705257 0.422701 1.945294 35 1 0 -0.145995 -2.170310 -1.674132 36 1 0 -1.805585 -2.709028 -1.339259 37 1 0 -0.434426 -3.531789 -0.572687 38 1 0 -0.993053 1.174014 -1.371455 39 1 0 -2.753401 -0.004464 -2.537634 40 1 0 -5.985399 -1.226764 1.003520 41 1 0 -5.166605 -0.304739 -3.111375 42 1 0 -3.590245 2.111398 2.214408 43 1 0 3.087589 -1.315849 3.223829 44 1 0 -2.853701 4.391778 -1.189278 45 1 0 5.144410 -1.157378 2.205178 46 1 0 3.046821 0.072841 -1.331719 47 1 0 7.268840 -0.414625 1.216645 48 1 0 5.191452 0.812369 -2.341147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441277 0.000000 3 F 8.740366 4.676581 0.000000 4 O 4.606147 4.266458 6.290065 0.000000 5 N 5.064225 3.476682 6.088355 2.960446 0.000000 6 N 2.560550 5.322918 8.700304 3.096297 4.793472 7 N 5.959117 4.617182 6.404881 2.831958 1.352910 8 N 7.145795 4.666881 5.975077 4.776977 2.188940 9 N 9.352737 12.792410 15.732340 9.468426 11.013361 10 C 3.850612 2.894868 5.668501 1.404524 2.467367 11 C 2.837049 3.126225 6.367301 2.390657 3.829337 12 C 3.656264 2.929437 6.373158 2.405143 1.448426 13 C 5.007452 2.370961 4.132676 2.418576 2.855258 14 C 3.925581 4.156237 6.407150 2.810255 5.017728 15 C 1.747176 4.154188 7.831145 3.018279 4.303588 16 C 5.225617 1.354071 3.587091 3.732840 3.355576 17 C 6.241898 3.614564 3.609676 2.744535 3.629624 18 C 2.536185 6.237667 9.954140 4.363687 5.632862 19 C 6.531066 2.334156 2.342792 4.862823 4.386459 20 C 7.387569 4.108579 2.353183 4.131901 4.601730 21 C 5.927794 3.531230 5.813321 4.191282 1.341982 22 C 1.717088 5.994671 10.133694 5.113744 5.846630 23 C 7.486116 3.589340 1.339052 4.988948 4.895552 24 C 3.984193 7.608706 11.105651 5.143414 6.576081 25 C 7.091256 5.150942 6.302492 4.039151 2.087818 26 C 4.712214 8.711819 12.413323 6.524609 7.753997 27 C 4.967155 8.001588 11.024490 4.821975 6.576029 28 C 6.085800 9.976578 13.509488 7.435402 8.754526 29 C 6.286301 9.360379 12.239892 5.990131 7.726568 30 C 6.763730 10.269677 13.432705 7.207893 8.743979 31 C 8.195619 11.661295 14.692460 8.434407 9.979747 32 H 2.780066 2.385460 6.065060 3.302425 4.078448 33 H 3.339644 3.898945 7.421397 2.560748 2.075094 34 H 3.322175 2.307402 6.397359 3.349849 2.059533 35 H 4.385130 4.997481 6.963184 2.516205 5.191707 36 H 4.794262 3.979256 5.480574 3.095412 5.152702 37 H 3.836592 4.676046 7.097938 3.839131 5.928340 38 H 5.209653 4.581014 6.364539 0.972291 2.492702 39 H 6.446251 4.490478 4.494813 2.323288 3.870379 40 H 6.937888 2.571414 2.606647 5.834601 5.070381 41 H 8.340448 5.191430 2.595574 4.751841 5.413999 42 H 5.801209 3.097590 5.820238 4.844194 2.129025 43 H 2.454607 6.801372 11.090990 6.153011 6.660214 44 H 8.040549 6.154592 6.757701 4.641739 3.128504 45 H 4.447790 8.705852 12.659908 7.038914 8.048871 46 H 4.889574 7.364067 10.092824 3.864743 5.862053 47 H 6.789962 10.845514 14.507979 8.483581 9.690674 48 H 7.106691 9.822608 12.349140 6.127913 7.989041 6 7 8 9 10 6 N 0.000000 7 N 5.121916 0.000000 8 N 6.965116 2.256122 0.000000 9 N 7.608764 10.655913 12.722638 0.000000 10 C 3.195971 2.982567 4.421897 10.311466 0.000000 11 C 2.488343 4.473791 5.861391 10.036086 1.558914 12 C 3.529009 2.427914 3.602794 10.310487 1.548845 13 C 4.646959 3.363361 4.198059 11.761125 1.535930 14 C 3.029273 5.405079 6.924069 10.111661 2.552275 15 C 1.295590 4.928690 6.478763 8.865632 2.544708 16 C 5.504988 4.192188 4.362451 12.865965 2.575326 17 C 5.470251 3.664808 4.528162 12.151087 2.546783 18 C 1.378548 6.013209 7.780841 6.865795 4.402748 19 C 6.837867 5.089945 4.836040 14.165701 3.864744 20 C 6.809624 4.652822 4.985960 13.508427 3.841017 21 C 6.030496 2.199819 1.321414 12.255106 3.531765 22 C 2.312850 6.490436 7.962435 7.771473 4.785403 23 C 7.377135 5.258726 5.110208 14.434630 4.329453 24 C 2.455488 6.716170 8.641317 5.390404 5.502381 25 C 6.431296 1.322217 1.354709 11.760196 4.084223 26 C 3.734893 7.945986 9.785984 4.831988 6.806101 27 C 2.833227 6.436148 8.537888 4.834921 5.525603 28 C 4.871071 8.786103 10.706961 3.509044 7.895181 29 C 4.216231 7.442938 9.575370 3.511965 6.817354 30 C 5.065682 8.563517 10.612563 2.595414 7.902131 31 C 6.467325 9.690897 11.755832 1.159535 9.222377 32 H 3.326901 4.964705 5.975018 10.935284 2.142046 33 H 2.936392 2.715474 4.201383 9.317033 2.161854 34 H 3.958201 3.303872 3.918293 10.947383 2.197090 35 H 2.795596 5.325252 7.103131 9.320949 2.823343 36 H 4.062420 5.509114 6.830536 11.069672 2.769240 37 H 3.273204 6.411173 7.882403 10.185685 3.500097 38 H 3.756189 2.001389 4.092789 9.611079 1.934249 39 H 5.236920 3.572273 4.858413 11.444957 2.706868 40 H 7.574322 5.905948 5.351390 15.008666 4.727034 41 H 7.550089 5.245214 5.599965 13.917645 4.710085 42 H 6.351773 3.227494 2.150377 12.851005 3.919976 43 H 3.354881 7.336266 8.706611 7.738220 5.801581 44 H 7.157203 2.100978 2.148629 11.961191 4.924197 45 H 4.091612 8.405106 10.096627 5.634325 7.117407 46 H 2.458031 5.626881 7.795769 5.655195 4.718423 47 H 5.835757 9.765919 11.626438 3.488174 8.885267 48 H 4.848410 7.528107 9.716584 3.493035 7.128591 11 12 13 14 15 11 C 0.000000 12 C 2.550179 0.000000 13 C 2.525242 2.529472 0.000000 14 C 1.532029 3.908105 3.082875 0.000000 15 C 1.506903 2.890419 3.866490 2.493465 0.000000 16 C 3.174071 3.085155 1.393275 3.863810 4.489847 17 C 3.555979 3.645960 1.394715 3.616370 4.904884 18 C 3.670941 4.386120 5.882291 4.290307 2.217114 19 C 4.451188 4.387530 2.448526 4.884454 5.827876 20 C 4.733992 4.805450 2.437881 4.682146 6.159819 21 C 4.826336 2.529653 3.451335 6.031366 5.402881 22 C 3.915486 4.530517 6.172776 4.771728 2.436429 23 C 5.072794 5.079150 2.793633 5.203932 6.524054 24 C 4.935870 5.491124 7.009895 5.344527 3.583566 25 C 5.611900 3.472432 4.080284 6.529002 6.168024 26 C 6.158737 6.669597 8.315916 6.586330 4.723262 27 C 5.211479 5.672894 6.991449 5.420043 4.117477 28 C 7.349487 7.778719 9.410167 7.667344 5.971340 29 C 6.572333 6.939828 8.257765 6.687003 5.502443 30 C 7.529357 7.898224 9.386823 7.713334 6.299081 31 C 8.909705 9.220392 10.687423 9.026408 7.716497 32 H 1.094020 2.828815 2.627473 2.153140 2.111452 33 H 2.842759 1.091827 3.461263 4.173619 2.617465 34 H 2.742328 1.089220 2.867179 4.223683 3.050201 35 H 2.163913 4.176555 3.550900 1.090366 2.747153 36 H 2.171228 4.247159 2.714091 1.092634 3.446213 37 H 2.164489 4.705748 4.023642 1.092572 2.727003 38 H 3.221841 2.417891 2.722699 3.769905 3.749301 39 H 3.734470 3.886418 2.127907 3.601520 4.925710 40 H 5.168255 5.065853 3.424041 5.673064 6.472445 41 H 5.612497 5.716050 3.422344 5.377163 7.015081 42 H 4.980486 2.865938 3.743177 6.268786 5.552730 43 H 4.951121 5.401114 7.171692 5.816146 3.496375 44 H 6.468705 4.455441 4.879393 7.253223 7.020781 45 H 6.341788 6.891293 8.599846 6.866463 4.849600 46 H 4.559737 5.025688 6.126472 4.693287 3.709998 47 H 8.288368 8.705964 10.403407 8.627843 6.867921 48 H 7.036774 7.339747 8.492071 7.036054 6.134472 16 17 18 19 20 16 C 0.000000 17 C 2.369114 0.000000 18 C 6.621774 6.789913 0.000000 19 C 1.383617 2.782379 7.983464 0.000000 20 C 2.754801 1.390329 8.128097 2.423525 0.000000 21 C 3.487603 4.160964 6.813917 4.212195 4.793633 22 C 6.644424 7.271888 1.367394 7.998639 8.540163 23 C 2.365483 2.384965 8.628568 1.386205 1.385148 24 C 7.888521 7.760636 1.475655 9.242726 9.133559 25 C 4.662748 4.193542 7.296098 5.277367 4.855180 26 C 9.113042 9.125282 2.510962 10.478977 10.492706 27 C 8.055525 7.514455 2.481620 9.363105 8.893225 28 C 10.298949 10.110818 3.780995 11.657872 11.491485 29 C 9.372162 8.677993 3.761311 10.661733 10.045448 30 C 10.417581 9.913608 4.270419 11.743492 11.291695 31 C 11.764133 11.131938 5.706271 13.075111 12.499715 32 H 2.754766 3.832149 4.311442 3.978529 4.800864 33 H 4.136292 4.474351 3.591357 5.461150 5.727012 34 H 2.925714 4.169633 4.660034 4.208717 5.169057 35 H 4.587710 3.832063 4.098052 5.611536 4.994709 36 H 3.412633 2.987102 5.352995 4.197271 3.843570 37 H 4.583834 4.616367 4.323865 5.549462 5.573247 38 H 4.000691 2.892855 4.896598 5.052325 4.206081 39 H 3.348495 1.083080 6.577496 3.865396 2.147665 40 H 2.151832 3.864703 8.638729 1.082373 3.408566 41 H 3.837795 2.163609 8.896252 3.398125 1.083080 42 H 3.383729 4.640625 7.060864 4.035168 5.153978 43 H 7.560278 8.308715 2.211085 8.903977 9.563835 44 H 5.548183 4.734277 8.026801 6.045192 5.287413 45 H 9.254252 9.528889 2.741267 10.620450 10.868853 46 H 7.274426 6.540460 2.666897 8.539974 7.911003 47 H 11.240652 11.147330 4.656997 12.607183 12.525738 48 H 9.696008 8.747269 4.628869 10.931798 10.082625 21 22 23 24 25 21 C 0.000000 22 C 6.862662 0.000000 23 C 4.793604 8.833782 0.000000 24 C 7.811514 2.540023 9.774901 0.000000 25 C 2.087930 7.700519 5.339086 7.992703 0.000000 26 C 8.931925 3.037008 11.082756 1.399786 9.188837 27 C 7.879374 3.763315 9.707769 1.399732 7.698880 28 C 9.957549 4.417223 12.178441 2.421143 10.001563 29 C 9.022040 4.947105 10.936405 2.420537 8.647230 30 C 9.999983 5.212841 12.114611 2.794993 9.757564 31 C 11.229366 6.624963 13.385340 4.230872 10.834271 32 H 4.830836 4.224765 4.834359 5.692922 5.969415 33 H 3.244537 3.825888 6.113920 4.578687 3.881796 34 H 2.647945 4.482213 5.158030 5.914024 4.134844 35 H 6.334671 4.872533 5.753714 4.900474 6.506188 36 H 6.022622 5.793865 4.352090 6.403314 6.492556 37 H 6.910275 4.664238 5.962817 5.391129 7.550642 38 H 3.711026 5.643466 5.102268 5.563367 3.195919 39 H 4.619026 7.250416 3.371471 7.377746 4.220166 40 H 4.692899 8.503614 2.160548 9.962412 5.997921 41 H 5.606801 9.411278 2.142772 9.805276 5.341908 42 H 1.080413 6.904905 4.870441 8.178924 3.147409 43 H 7.599102 1.079763 9.802808 2.944463 8.502166 44 H 3.131669 8.541831 5.902434 8.587576 1.080223 45 H 9.148826 2.750393 11.338906 2.161124 9.630496 46 H 7.194104 4.020157 8.789889 2.144559 6.897264 47 H 10.856720 5.083079 13.175902 3.404636 10.961850 48 H 9.291453 5.885422 11.076311 3.404059 8.678473 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385551 2.787854 0.000000 29 C 2.786370 1.386023 2.423643 0.000000 30 C 2.408484 2.409340 1.399358 1.398880 0.000000 31 C 3.720939 3.722833 2.454352 2.455841 1.435880 32 H 6.807972 6.138658 8.075139 7.516925 8.387208 33 H 5.719055 4.782243 6.787980 6.016996 6.917386 34 H 6.978835 6.317183 8.183029 7.624701 8.469229 35 H 6.199212 4.730419 7.145821 5.910141 7.023949 36 H 7.666258 6.397245 8.729668 7.633719 8.717913 37 H 6.498557 5.636996 7.608757 6.883403 7.779180 38 H 6.920262 5.145229 7.755609 6.216287 7.451929 39 H 8.770416 6.954042 9.648286 8.025026 9.319185 40 H 11.140871 10.190312 12.368518 11.516141 12.542670 41 H 11.186974 9.438142 12.113293 10.512005 11.808539 42 H 9.231744 8.413361 10.340560 9.614653 10.516121 43 H 2.935182 4.300542 4.264974 5.302386 5.289578 44 H 9.786439 8.143872 10.491352 8.972390 10.120714 45 H 1.084627 3.401059 2.132729 3.870823 3.385912 46 H 3.390420 1.083694 3.871464 2.148960 3.396115 47 H 2.148131 3.871908 1.084080 3.404999 2.155292 48 H 3.870499 2.148190 3.404944 1.084143 2.154595 31 32 33 34 35 31 C 0.000000 32 H 9.793682 0.000000 33 H 8.230227 3.324416 0.000000 34 H 9.832721 2.600254 1.779574 0.000000 35 H 8.272584 3.058825 4.255824 4.717546 0.000000 36 H 10.003775 2.497838 4.736521 4.539391 1.776681 37 H 9.097441 2.479680 4.892009 4.857286 1.774824 38 H 8.616459 4.034451 2.553483 3.474554 3.463181 39 H 10.468708 4.281174 4.507387 4.623604 3.497869 40 H 13.900941 4.514737 6.141041 4.682658 6.492976 41 H 12.953158 5.773697 6.576030 6.170899 5.545498 42 H 11.794376 4.750533 3.641011 2.545054 6.731762 43 H 6.630724 5.161706 4.657669 5.256290 5.930952 44 H 11.101502 6.907128 4.770773 5.186332 7.115318 45 H 4.585064 6.837405 5.980158 7.034353 6.638032 46 H 4.601956 5.569583 4.237269 5.783032 3.917020 47 H 2.672989 8.953398 7.704930 9.042481 8.149773 48 H 2.675108 8.045846 6.467707 8.129577 6.150579 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967273 4.805692 0.000000 39 H 3.106304 4.656252 2.418183 0.000000 40 H 5.015632 6.213765 6.027251 4.947687 0.000000 41 H 4.496383 6.265166 4.757370 2.498579 4.295686 42 H 6.249005 7.040785 4.525760 5.268689 4.283263 43 H 6.834169 5.632807 6.630814 8.308511 9.341136 44 H 7.179310 8.307587 3.721452 4.599464 6.795875 45 H 7.954438 6.669166 7.476373 9.284336 11.194706 46 H 5.593273 5.068389 4.187451 5.924760 9.419306 47 H 9.702686 8.500514 8.802324 10.710189 13.280808 48 H 7.896996 7.324593 6.270502 7.989150 11.843432 41 42 43 44 45 41 H 0.000000 42 H 6.056946 0.000000 43 H 10.454132 7.573534 0.000000 44 H 5.576850 4.162657 9.346200 0.000000 45 H 11.632273 9.326263 2.300712 10.309474 0.000000 46 H 8.412498 7.796242 4.762682 7.313664 4.292198 47 H 13.167541 11.193572 4.724812 11.461057 2.458065 48 H 10.446556 9.977914 6.318585 8.880511 4.954916 46 47 48 46 H 0.000000 47 H 4.955525 0.000000 48 H 2.483000 4.298714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629456 0.0598727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0698681816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0276846098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000006 -0.000022 -0.000022 Rot= 1.000000 0.000002 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 1.67D-15 for 2273 1742. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3350 2941. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000782 -0.000000821 0.000002284 2 9 0.000000228 -0.000000793 -0.000000191 3 9 0.000001075 0.000000597 -0.000000697 4 8 -0.000001956 -0.000000045 0.000000875 5 7 0.000005647 -0.000005694 -0.000001689 6 7 0.000003374 0.000000158 -0.000001655 7 7 -0.000006173 -0.000002055 0.000004140 8 7 -0.000005554 0.000004283 -0.000002488 9 7 0.000002593 0.000001757 -0.000001181 10 6 0.000002041 0.000001488 -0.000002358 11 6 0.000000521 -0.000004034 0.000000329 12 6 -0.000000979 0.000000207 0.000000611 13 6 -0.000000183 -0.000000277 0.000003593 14 6 -0.000000811 0.000001139 -0.000000034 15 6 -0.000004152 0.000000579 -0.000002501 16 6 0.000001726 0.000000557 -0.000002546 17 6 -0.000001523 0.000001450 -0.000001107 18 6 0.000003171 -0.000000446 0.000003156 19 6 0.000000352 -0.000000342 0.000000569 20 6 0.000003426 0.000001880 -0.000000641 21 6 0.000002670 0.000002567 -0.000000647 22 6 -0.000000255 -0.000000495 -0.000005737 23 6 -0.000003292 0.000000560 0.000000224 24 6 -0.000002626 0.000000212 -0.000000939 25 6 0.000003511 0.000002013 0.000005190 26 6 -0.000003027 -0.000000524 0.000000736 27 6 0.000000109 -0.000001797 0.000002537 28 6 0.000003717 0.000000356 0.000000128 29 6 -0.000003562 0.000001040 -0.000002321 30 6 0.000000063 -0.000000729 0.000001387 31 6 -0.000001190 0.000000580 0.000002091 32 1 -0.000000295 0.000000453 -0.000002260 33 1 -0.000000265 -0.000000637 0.000000533 34 1 0.000000501 -0.000001752 0.000001419 35 1 0.000000573 0.000001455 -0.000002413 36 1 0.000000029 0.000000466 -0.000001463 37 1 0.000000399 0.000000520 -0.000001934 38 1 0.000001750 0.000000545 0.000001603 39 1 -0.000001584 0.000000327 -0.000000381 40 1 -0.000000372 -0.000000516 -0.000000456 41 1 -0.000000095 0.000001665 0.000000038 42 1 -0.000000065 -0.000003501 0.000003493 43 1 -0.000000455 -0.000002037 -0.000001793 44 1 -0.000000328 -0.000000534 0.000003343 45 1 -0.000000060 -0.000001821 -0.000001340 46 1 0.000000494 0.000001205 0.000000603 47 1 -0.000000238 -0.000000762 -0.000000770 48 1 0.000000286 0.000001554 0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000002052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005136 RMS 0.000001152 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= 1.69D-09 DEPred=-6.81D-11 R=-2.48D+01 Trust test=-2.48D+01 RLast= 7.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00032 0.00203 0.00233 0.00286 0.00476 Eigenvalues --- 0.00585 0.01025 0.01183 0.01493 0.01566 Eigenvalues --- 0.01663 0.01782 0.01865 0.01996 0.02080 Eigenvalues --- 0.02105 0.02150 0.02168 0.02186 0.02192 Eigenvalues --- 0.02208 0.02214 0.02236 0.02240 0.02268 Eigenvalues --- 0.02276 0.02284 0.02334 0.02368 0.02421 Eigenvalues --- 0.02512 0.02913 0.03180 0.03852 0.04691 Eigenvalues --- 0.04843 0.05084 0.05292 0.05583 0.05621 Eigenvalues --- 0.05704 0.05790 0.06354 0.06617 0.07466 Eigenvalues --- 0.07740 0.08107 0.08353 0.09165 0.12004 Eigenvalues --- 0.13079 0.14165 0.15042 0.15350 0.15707 Eigenvalues --- 0.15949 0.15980 0.15992 0.16001 0.16005 Eigenvalues --- 0.16023 0.16033 0.16114 0.16337 0.16462 Eigenvalues --- 0.17245 0.18607 0.19501 0.21199 0.21921 Eigenvalues --- 0.22514 0.22741 0.23009 0.23129 0.23726 Eigenvalues --- 0.24091 0.24258 0.24615 0.24906 0.25098 Eigenvalues --- 0.25472 0.25821 0.26085 0.26930 0.27044 Eigenvalues --- 0.27680 0.28599 0.29586 0.30430 0.31300 Eigenvalues --- 0.31569 0.32429 0.33061 0.34063 0.34320 Eigenvalues --- 0.34484 0.34509 0.34804 0.34992 0.35011 Eigenvalues --- 0.35378 0.35460 0.35482 0.35521 0.35606 Eigenvalues --- 0.35655 0.35711 0.35852 0.36109 0.36287 Eigenvalues --- 0.36986 0.38432 0.40878 0.41526 0.42320 Eigenvalues --- 0.42905 0.43110 0.44472 0.45476 0.46066 Eigenvalues --- 0.46331 0.46823 0.47101 0.47308 0.47576 Eigenvalues --- 0.47883 0.48123 0.49416 0.50253 0.51480 Eigenvalues --- 0.52404 0.53389 0.54616 0.55977 0.61030 Eigenvalues --- 0.61730 0.64497 1.27643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.24925961D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.08222 1.08222 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029195 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 3.30169 0.00000 0.00001 0.00000 0.00001 3.30170 R2 3.24483 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65417 -0.00000 -0.00001 0.00000 -0.00001 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55663 -0.00000 -0.00001 0.00000 -0.00001 2.55662 R8 2.73713 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00001 -0.00000 0.00001 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49863 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49711 0.00001 0.00001 -0.00000 0.00001 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19120 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94592 -0.00000 0.00001 -0.00000 0.00001 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 0.00000 -0.00000 2.90249 R19 2.89512 -0.00000 -0.00001 0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00001 0.00000 -0.00001 2.84763 R21 2.06740 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63291 -0.00000 -0.00001 0.00000 -0.00001 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06049 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00001 0.00000 -0.00001 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58400 -0.00000 -0.00001 0.00000 -0.00001 2.58399 R33 2.78858 -0.00000 -0.00001 0.00000 -0.00001 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61755 0.00000 0.00001 -0.00000 0.00001 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04168 0.00000 0.00001 -0.00000 0.00001 2.04169 R39 2.04046 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64511 -0.00000 -0.00001 0.00000 -0.00001 2.64510 R42 2.04133 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61831 0.00000 0.00001 -0.00000 0.00001 2.61832 R44 2.04965 -0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04789 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R47 2.64440 0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64350 0.00000 0.00001 -0.00000 0.00001 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00001 0.00000 -0.00001 1.90991 A5 2.26941 0.00000 0.00002 -0.00000 0.00001 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79068 0.00000 0.00001 -0.00000 0.00001 1.79069 A8 1.78987 -0.00000 -0.00001 0.00000 -0.00001 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00001 -0.00000 0.00001 1.90159 A11 1.93026 0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90871 0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94293 0.00000 -0.00000 0.00000 -0.00000 1.94292 A16 1.95812 -0.00000 -0.00001 0.00000 -0.00001 1.95810 A17 1.85648 0.00000 -0.00001 0.00000 -0.00001 1.85648 A18 1.92455 0.00000 0.00001 -0.00000 0.00001 1.92456 A19 1.90262 -0.00000 0.00001 0.00000 0.00001 1.90263 A20 1.87595 0.00000 0.00001 0.00000 0.00001 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87906 0.00000 0.00001 -0.00000 0.00001 1.87907 A24 1.89663 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 -0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A31 1.92885 0.00000 -0.00000 0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 0.00000 1.91961 A33 1.90157 -0.00000 -0.00000 0.00000 -0.00000 1.90157 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00001 -0.00000 0.00001 2.18258 A39 2.08224 -0.00000 -0.00000 0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 A41 2.15911 0.00000 0.00000 -0.00000 0.00000 2.15912 A42 2.13231 0.00000 -0.00000 0.00000 -0.00000 2.13231 A43 2.05624 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07105 -0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00001 -0.00000 -0.00001 2.20904 A48 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A51 2.06779 0.00000 0.00000 -0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 0.00000 -0.00000 2.09422 A54 1.92930 0.00000 0.00001 -0.00000 0.00001 1.92930 A55 2.14068 -0.00000 -0.00002 0.00000 -0.00002 2.14067 A56 2.21320 0.00000 0.00001 -0.00000 0.00001 2.21321 A57 1.92167 0.00000 0.00001 -0.00000 0.00001 1.92168 A58 2.11216 -0.00000 0.00001 0.00000 0.00001 2.11217 A59 2.24926 -0.00000 -0.00001 -0.00000 -0.00001 2.24924 A60 2.06903 0.00000 0.00001 -0.00000 0.00001 2.06903 A61 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 0.00000 -0.00000 2.12877 A63 2.12325 0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 0.00000 0.00001 0.00000 0.00001 2.07777 A66 2.00485 0.00000 0.00000 -0.00000 0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 -0.00000 0.00000 -0.00000 2.15511 A69 2.10733 0.00000 -0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 -0.00001 -0.00000 -0.00001 2.10063 A71 2.07512 0.00000 0.00001 0.00000 0.00001 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 0.00000 2.10593 A73 2.07494 -0.00000 0.00000 -0.00000 0.00000 2.07494 A74 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 -0.00001 0.00000 -0.00001 2.08962 A76 2.10111 0.00000 0.00000 -0.00000 0.00000 2.10111 A77 2.09243 0.00000 0.00000 -0.00000 0.00000 2.09243 A78 2.09086 -0.00000 -0.00001 0.00000 -0.00001 2.09085 A79 2.10042 0.00000 0.00001 -0.00000 0.00001 2.10042 A80 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A81 2.09482 0.00000 0.00001 0.00000 0.00001 2.09483 A82 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 0.00000 -0.00000 -0.00000 -0.00000 2.09552 A84 3.14049 0.00000 0.00001 -0.00000 0.00001 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00691 -0.00000 -0.00001 0.00000 -0.00001 0.00690 D2 -3.13832 -0.00000 0.00001 -0.00001 0.00000 -3.13832 D3 -0.00599 0.00000 0.00001 -0.00000 0.00001 -0.00598 D4 3.12241 0.00000 -0.00002 -0.00000 -0.00002 3.12239 D5 -2.82735 0.00000 0.00005 -0.00000 0.00005 -2.82730 D6 -0.74203 0.00000 0.00006 -0.00000 0.00005 -0.74197 D7 1.37380 0.00000 0.00006 -0.00000 0.00005 1.37386 D8 3.03535 0.00000 0.00009 -0.00000 0.00008 3.03543 D9 0.01181 0.00000 0.00000 0.00000 0.00001 0.01182 D10 -1.03355 0.00000 0.00004 -0.00001 0.00003 -1.03352 D11 1.04950 0.00000 0.00003 -0.00001 0.00002 1.04952 D12 3.11565 0.00000 0.00003 -0.00001 0.00002 3.11567 D13 1.96247 0.00000 0.00014 -0.00002 0.00012 1.96259 D14 -2.23767 0.00000 0.00013 -0.00002 0.00012 -2.23755 D15 -0.17151 0.00000 0.00013 -0.00002 0.00012 -0.17140 D16 -0.01815 0.00000 0.00001 -0.00000 0.00001 -0.01814 D17 3.12771 -0.00000 -0.00001 -0.00000 -0.00001 3.12770 D18 -3.02630 -0.00000 -0.00008 0.00000 -0.00007 -3.02637 D19 0.11956 -0.00000 -0.00010 0.00000 -0.00010 0.11947 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13967 -0.00000 -0.00002 0.00001 -0.00001 3.13966 D22 0.00093 0.00000 0.00001 -0.00000 0.00000 0.00093 D23 -3.12676 0.00000 0.00005 -0.00001 0.00004 -3.12672 D24 -0.00205 -0.00000 -0.00002 0.00000 -0.00002 -0.00207 D25 3.13374 0.00000 0.00002 -0.00000 0.00001 3.13375 D26 0.01561 -0.00000 -0.00003 0.00000 -0.00002 0.01559 D27 -3.13047 -0.00000 -0.00000 0.00000 0.00000 -3.13047 D28 -0.00836 0.00000 0.00003 -0.00000 0.00003 -0.00833 D29 3.13915 -0.00000 -0.00001 0.00000 -0.00001 3.13915 D30 -0.90232 0.00000 0.00013 -0.00002 0.00010 -0.90221 D31 1.26388 0.00000 0.00013 -0.00003 0.00010 1.26399 D32 -2.97277 -0.00000 0.00013 -0.00003 0.00010 -2.97266 D33 -2.97270 0.00000 0.00012 -0.00002 0.00010 -2.97261 D34 -0.80650 0.00000 0.00012 -0.00003 0.00010 -0.80641 D35 1.24003 0.00000 0.00012 -0.00002 0.00009 1.24013 D36 1.19347 0.00000 0.00013 -0.00002 0.00010 1.19357 D37 -2.92352 0.00000 0.00013 -0.00003 0.00011 -2.92341 D38 -0.87698 0.00000 0.00013 -0.00002 0.00010 -0.87688 D39 1.23723 0.00000 0.00000 -0.00000 -0.00000 1.23723 D40 -0.84654 0.00000 0.00001 -0.00000 0.00001 -0.84653 D41 -2.95257 0.00000 0.00001 -0.00000 0.00001 -2.95256 D42 -2.99180 -0.00000 0.00001 -0.00000 0.00001 -2.99179 D43 1.20762 -0.00000 0.00002 -0.00000 0.00001 1.20763 D44 -0.89842 0.00000 0.00002 -0.00000 0.00002 -0.89840 D45 -0.88317 -0.00000 -0.00000 -0.00000 -0.00000 -0.88318 D46 -2.96694 0.00000 0.00001 -0.00000 0.00000 -2.96694 D47 1.21021 0.00000 0.00001 -0.00000 0.00001 1.21022 D48 -3.05761 0.00000 0.00006 -0.00001 0.00005 -3.05757 D49 0.08099 0.00000 0.00005 -0.00001 0.00005 0.08103 D50 1.16391 0.00000 0.00005 -0.00001 0.00004 1.16396 D51 -1.98067 0.00000 0.00005 -0.00000 0.00004 -1.98063 D52 -0.95437 0.00000 0.00006 -0.00001 0.00005 -0.95432 D53 2.18423 0.00000 0.00006 -0.00001 0.00005 2.18428 D54 1.11758 -0.00000 -0.00005 -0.00001 -0.00006 1.11752 D55 -0.98363 -0.00000 -0.00005 -0.00001 -0.00006 -0.98369 D56 -3.07380 -0.00000 -0.00005 -0.00001 -0.00006 -3.07387 D57 -1.06748 0.00000 -0.00004 -0.00001 -0.00005 -1.06753 D58 3.11449 0.00000 -0.00004 -0.00001 -0.00005 3.11444 D59 1.02432 0.00000 -0.00004 -0.00001 -0.00005 1.02427 D60 -3.12303 -0.00000 -0.00006 -0.00001 -0.00007 -3.12310 D61 1.05894 -0.00000 -0.00006 -0.00001 -0.00007 1.05888 D62 -1.03123 -0.00000 -0.00006 -0.00001 -0.00007 -1.03130 D63 1.92791 -0.00000 0.00009 -0.00005 0.00005 1.92796 D64 -1.21775 0.00000 0.00011 -0.00005 0.00006 -1.21769 D65 -2.17889 -0.00000 0.00009 -0.00005 0.00004 -2.17884 D66 0.95864 -0.00000 0.00011 -0.00005 0.00005 0.95870 D67 -0.10696 0.00000 0.00011 -0.00005 0.00006 -0.10691 D68 3.03056 0.00000 0.00013 -0.00005 0.00007 3.03064 D69 -0.00106 -0.00000 -0.00002 0.00001 -0.00001 -0.00107 D70 3.13390 -0.00000 -0.00001 0.00001 -0.00000 3.13390 D71 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 D72 -0.00481 -0.00000 -0.00001 0.00000 -0.00001 -0.00482 D73 -3.13607 0.00000 0.00001 -0.00001 0.00000 -3.13606 D74 0.01365 0.00000 0.00001 -0.00000 0.00001 0.01366 D75 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D76 -3.13074 0.00000 0.00001 -0.00000 0.00001 -3.13073 D77 3.13821 -0.00000 0.00001 -0.00000 0.00001 3.13821 D78 -0.00156 -0.00000 0.00001 -0.00000 0.00001 -0.00156 D79 0.00310 0.00000 0.00001 -0.00000 0.00000 0.00311 D80 -3.13667 0.00000 0.00001 -0.00000 0.00000 -3.13666 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13416 -0.00000 -0.00000 -0.00000 -0.00001 3.13415 D84 -0.00792 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00426 -0.00000 -0.00001 0.00001 -0.00001 0.00425 D86 -3.12282 -0.00000 0.00002 0.00001 0.00002 -3.12279 D87 3.13067 -0.00000 -0.00006 0.00001 -0.00005 3.13062 D88 0.00359 -0.00000 -0.00003 0.00001 -0.00002 0.00357 D89 -2.93473 0.00000 0.00024 0.00007 0.00032 -2.93442 D90 0.20873 0.00000 0.00026 0.00006 0.00032 0.20906 D91 0.22258 0.00000 0.00029 0.00007 0.00035 0.22293 D92 -2.91714 0.00000 0.00030 0.00006 0.00036 -2.91678 D93 3.14140 -0.00000 -0.00001 -0.00000 -0.00001 3.14139 D94 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 -0.00001 0.00000 -0.00001 -0.00203 D96 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00001 3.13990 D98 -0.00275 -0.00000 -0.00001 0.00000 -0.00000 -0.00275 D99 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00121 D100 3.13933 -0.00000 -0.00001 0.00000 -0.00001 3.13932 D101 -3.12968 0.00000 0.00004 -0.00001 0.00003 -3.12965 D102 0.02632 0.00000 0.00006 -0.00000 0.00006 0.02638 D103 0.01005 0.00000 0.00002 -0.00000 0.00002 0.01007 D104 -3.11714 0.00000 0.00005 0.00000 0.00005 -3.11709 D105 3.13145 -0.00000 -0.00004 0.00001 -0.00003 3.13142 D106 -0.00901 0.00000 -0.00002 0.00000 -0.00002 -0.00902 D107 -0.00832 -0.00000 -0.00002 0.00000 -0.00002 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00001 3.13440 D109 -0.00489 0.00000 -0.00000 -0.00000 -0.00001 -0.00489 D110 -3.13966 0.00000 0.00000 0.00000 0.00001 -3.13965 D111 3.12250 -0.00000 -0.00003 -0.00000 -0.00004 3.12247 D112 -0.01227 -0.00000 -0.00002 -0.00000 -0.00002 -0.01229 D113 0.00148 0.00000 0.00001 0.00000 0.00001 0.00149 D114 -3.13865 0.00000 0.00002 -0.00000 0.00002 -3.13864 D115 -3.14127 -0.00000 -0.00001 0.00000 -0.00001 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00179 D117 -0.00210 -0.00000 -0.00001 0.00000 -0.00001 -0.00211 D118 -3.14046 -0.00000 -0.00002 0.00001 -0.00001 -3.14047 D119 3.13270 -0.00000 -0.00002 -0.00000 -0.00002 3.13268 D120 -0.00566 -0.00000 -0.00003 0.00000 -0.00002 -0.00568 D121 0.00380 0.00000 0.00001 -0.00000 0.00001 0.00381 D122 -3.14104 0.00000 0.00002 -0.00001 0.00001 -3.14103 D123 -3.13925 -0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00001 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001653 0.000006 NO RMS Displacement 0.000292 0.000004 NO Predicted change in Energy=-1.803862D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749462 -1.719616 2.594797 2 9 0 -3.548520 -0.954851 1.778523 3 9 0 -6.994513 -0.945146 -1.383039 4 8 0 -0.814691 0.222614 -1.278003 5 7 0 -2.097990 2.014399 0.698584 6 7 0 1.549819 -1.063070 0.252825 7 7 0 -1.832711 2.723090 -0.422903 8 7 0 -3.638185 3.568444 0.633376 9 7 0 8.612180 1.019594 -1.665217 10 6 0 -1.509669 -0.228768 -0.144011 11 6 0 -0.881537 -1.592024 0.276950 12 6 0 -1.347365 0.811004 0.992410 13 6 0 -2.997373 -0.431838 -0.467393 14 6 0 -0.813211 -2.562882 -0.906211 15 6 0 0.483078 -1.423692 0.893586 16 6 0 -3.942584 -0.781220 0.494748 17 6 0 -3.470296 -0.266428 -1.769015 18 6 0 2.649749 -0.992322 1.080802 19 6 0 -5.287164 -0.959134 0.221158 20 6 0 -4.810801 -0.435712 -2.096725 21 6 0 -3.181709 2.524964 1.303397 22 6 0 2.404313 -1.311008 2.387687 23 6 0 -5.698464 -0.778956 -1.090304 24 6 0 3.943170 -0.575753 0.505414 25 6 0 -2.782890 3.642514 -0.414583 26 6 0 5.141608 -0.714079 1.215350 27 6 0 3.975163 -0.026144 -0.781499 28 6 0 6.343852 -0.303620 0.662271 29 6 0 5.172805 0.385706 -1.344606 30 6 0 6.363306 0.250340 -0.622622 31 6 0 7.607180 0.675755 -1.200164 32 1 0 -1.539500 -2.010849 1.044117 33 1 0 -0.290359 1.069810 1.080970 34 1 0 -1.705059 0.422738 1.945146 35 1 0 -0.146060 -2.170459 -1.674205 36 1 0 -1.805630 -2.709204 -1.339276 37 1 0 -0.434434 -3.531914 -0.572714 38 1 0 -0.993031 1.173806 -1.371685 39 1 0 -2.753550 -0.004783 -2.537701 40 1 0 -5.985371 -1.226473 1.003827 41 1 0 -5.166808 -0.304976 -3.111234 42 1 0 -3.589855 2.111635 2.214372 43 1 0 3.087515 -1.315933 3.223807 44 1 0 -2.853510 4.391711 -1.189564 45 1 0 5.144406 -1.158089 2.204927 46 1 0 3.046688 0.073508 -1.331404 47 1 0 7.268839 -0.415118 1.216523 48 1 0 5.191307 0.813244 -2.340716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441150 0.000000 3 F 8.740259 4.676584 0.000000 4 O 4.606236 4.266450 6.290064 0.000000 5 N 5.064235 3.476600 6.088350 2.960448 0.000000 6 N 2.560557 5.322831 8.700321 3.096341 4.793332 7 N 5.959175 4.617091 6.404844 2.831950 1.352904 8 N 7.145782 4.666862 5.975230 4.777036 2.188951 9 N 9.352717 12.792200 15.732409 9.468421 11.012944 10 C 3.850632 2.894865 5.668502 1.404521 2.467364 11 C 2.837050 3.126261 6.367299 2.390660 3.829337 12 C 3.656278 2.929385 6.373155 2.405144 1.448424 13 C 5.007409 2.370958 4.132677 2.418574 2.855253 14 C 3.925570 4.156378 6.407256 2.810199 5.017722 15 C 1.747183 4.154119 7.831117 3.018331 4.303534 16 C 5.225522 1.354072 3.587092 3.732833 3.355527 17 C 6.241871 3.614563 3.609674 2.744538 3.629661 18 C 2.536184 6.237528 9.954122 4.363757 5.632716 19 C 6.530952 2.334156 2.342795 4.862821 4.386418 20 C 7.387510 4.108576 2.353183 4.131900 4.601754 21 C 5.927755 3.531204 5.813439 4.191327 1.341984 22 C 1.717087 5.994510 10.133616 5.113831 5.846549 23 C 7.486024 3.589340 1.339051 4.988949 4.895546 24 C 3.984183 7.608544 11.105657 5.143462 6.575851 25 C 7.091285 5.150890 6.302563 4.039186 2.087819 26 C 4.712210 8.711685 12.413318 6.524699 7.753929 27 C 4.967129 8.001376 11.024528 4.821939 6.575534 28 C 6.085795 9.976429 13.509509 7.435477 8.754383 29 C 6.286274 9.360157 12.239947 5.990087 7.726043 30 C 6.763709 10.269482 13.432749 7.207907 8.743628 31 C 8.195598 11.661093 14.692522 8.434412 9.979356 32 H 2.780067 2.385507 6.064980 3.302415 4.078471 33 H 3.339731 3.898903 7.421393 2.560746 2.075090 34 H 3.322108 2.307350 6.397363 3.349850 2.059538 35 H 4.385156 4.997577 6.963296 2.516116 5.191647 36 H 4.794237 3.979458 5.480723 3.095363 5.152744 37 H 3.836555 4.676227 7.098072 3.839076 5.928339 38 H 5.209717 4.580995 6.364580 0.972290 2.492699 39 H 6.446261 4.490478 4.494808 2.323300 3.870452 40 H 6.937748 2.571415 2.606653 5.834598 5.070321 41 H 8.340398 5.191427 2.595570 4.751843 5.414043 42 H 5.801110 3.097581 5.820393 4.844236 2.129021 43 H 2.454610 6.801191 11.090889 6.153099 6.660130 44 H 8.040592 6.154535 6.757764 4.641764 3.128502 45 H 4.447791 8.705751 12.659866 7.039033 8.048979 46 H 4.889540 7.363826 10.092871 3.864625 5.861367 47 H 6.789966 10.845386 14.507993 8.483679 9.690630 48 H 7.106662 9.822365 12.349222 6.127822 7.988364 6 7 8 9 10 6 N 0.000000 7 N 5.121829 0.000000 8 N 6.964993 2.256122 0.000000 9 N 7.608765 10.655561 12.722091 0.000000 10 C 3.195936 2.982549 4.421960 10.311367 0.000000 11 C 2.488346 4.473783 5.861448 10.036095 1.558918 12 C 3.528855 2.427909 3.602809 10.310142 1.548844 13 C 4.646948 3.363330 4.198166 11.761086 1.535929 14 C 3.029310 5.405041 6.924158 10.111786 2.552272 15 C 1.295592 4.928673 6.478729 8.865631 2.544698 16 C 5.504948 4.192116 4.362506 12.865864 2.575324 17 C 5.470286 3.664821 4.528345 12.151166 2.546785 18 C 1.378549 6.013141 7.780674 6.865784 4.402720 19 C 6.837847 5.089876 4.836116 14.165646 3.864745 20 C 6.809659 4.652820 4.986156 13.508535 3.841015 21 C 6.030344 2.199810 1.321419 12.254576 3.531819 22 C 2.312848 6.490434 7.962314 7.771444 4.785394 23 C 7.377149 5.258688 5.110354 14.434675 4.329455 24 C 2.455485 6.716021 8.641046 5.390401 5.502327 25 C 6.431200 1.322215 1.354708 11.759737 4.084253 26 C 3.734862 7.946013 9.785880 4.831993 6.806090 27 C 2.833255 6.435703 8.537330 4.834920 5.525471 28 C 4.871053 8.786054 10.706763 3.509046 7.895155 29 C 4.216250 7.442456 9.574747 3.511965 6.817219 30 C 5.065679 8.563239 10.612123 2.595417 7.902047 31 C 6.467326 9.690575 11.755328 1.159536 9.222285 32 H 3.326909 4.964705 5.975089 10.935295 2.142043 33 H 2.936199 2.715477 4.201362 9.316612 2.161851 34 H 3.958006 3.303872 3.918314 10.946980 2.197092 35 H 2.795669 5.325164 7.103160 9.321120 2.823312 36 H 4.062460 5.509109 6.830701 11.069821 2.769262 37 H 3.273220 6.411138 7.882497 10.185824 3.500098 38 H 3.756160 2.001382 4.092848 9.610932 1.934247 39 H 5.236984 3.572339 4.858627 11.445103 2.706873 40 H 7.574286 5.905861 5.351425 15.008568 4.727035 41 H 7.550145 5.245237 5.600195 13.917828 4.710084 42 H 6.351588 3.227485 2.150390 12.850425 3.920029 43 H 3.354874 7.336268 8.706464 7.738162 5.801571 44 H 7.157125 2.100975 2.148626 11.960747 4.924217 45 H 4.091550 8.405308 10.096722 5.634338 7.117434 46 H 2.458091 5.626205 7.795028 5.655193 4.718226 47 H 5.835730 9.765975 11.626349 3.488178 8.885267 48 H 4.848447 7.527439 9.715774 3.493029 7.128420 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908093 3.082932 0.000000 15 C 1.506901 2.890355 3.866468 2.493470 0.000000 16 C 3.174090 3.085126 1.393272 3.863933 4.489802 17 C 3.555959 3.645978 1.394717 3.616383 4.904881 18 C 3.670940 4.385969 5.882265 4.290336 2.217114 19 C 4.451203 4.387508 2.448527 4.884590 5.827835 20 C 4.733973 4.805459 2.437880 4.682189 6.159806 21 C 4.826383 2.529662 3.451428 6.031445 5.402822 22 C 3.915481 4.530433 6.172733 4.771731 2.436428 23 C 5.072795 5.079146 2.793636 5.204035 6.524030 24 C 4.935868 5.490903 7.009865 5.344580 3.583562 25 C 5.611929 3.472436 4.080336 6.529034 6.168006 26 C 6.158706 6.669509 8.315906 6.586271 4.723239 27 C 5.211509 5.672466 6.991388 5.420251 4.117488 28 C 7.349469 7.778573 9.410157 7.667330 5.971326 29 C 6.572360 6.939391 8.257705 6.687209 5.502451 30 C 7.529361 7.897919 9.386787 7.713432 6.299075 31 C 8.909713 9.220062 10.687388 9.026526 7.716495 32 H 1.094018 2.828859 2.627419 2.153141 2.111453 33 H 2.842763 1.091827 3.461257 4.173574 2.617417 34 H 2.742322 1.089220 2.867180 4.223690 3.050086 35 H 2.163913 4.176493 3.550942 1.090368 2.747185 36 H 2.171226 4.247190 2.714189 1.092635 3.446215 37 H 2.164486 4.705740 4.023706 1.092572 2.726988 38 H 3.221839 2.417876 2.722724 3.769860 3.749313 39 H 3.734438 3.886456 2.127910 3.601465 4.925728 40 H 5.168278 5.065821 3.424042 5.673224 6.472394 41 H 5.612471 5.716069 3.422344 5.377180 7.015078 42 H 4.980530 2.865937 3.743281 6.268884 5.552638 43 H 4.951118 5.401033 7.171642 5.816150 3.496375 44 H 6.468726 4.455440 4.879432 7.253239 7.020772 45 H 6.341718 6.891344 8.599843 6.866283 4.849551 46 H 4.559797 5.025108 6.126382 4.693630 3.710025 47 H 8.288337 8.705893 10.403411 8.627771 6.867901 48 H 7.036825 7.339207 8.491999 7.036353 6.134493 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621697 6.789943 0.000000 19 C 1.383619 2.782380 7.983400 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487649 4.161113 6.813718 4.212258 4.793784 22 C 6.644320 7.271887 1.367388 7.998530 8.540138 23 C 2.365483 2.384967 8.628551 1.386205 1.385151 24 C 7.888437 7.760681 1.475648 9.242664 9.133605 25 C 4.662746 4.193667 7.295989 5.277378 4.855302 26 C 9.112975 9.125333 2.510952 10.478919 10.492748 27 C 8.055412 7.514504 2.481610 9.363038 8.893297 28 C 10.298879 10.110886 3.780988 11.657821 11.491553 29 C 9.372047 8.678052 3.761300 10.661668 10.045537 30 C 10.417485 9.913676 4.270405 11.743434 11.291781 31 C 11.764036 11.132015 5.706260 13.075057 12.499817 32 H 2.754742 3.832060 4.311445 3.978486 4.800766 33 H 4.136268 4.474365 3.591188 5.461131 5.727018 34 H 2.925694 4.169652 4.659811 4.208703 5.169070 35 H 4.587803 3.832084 4.098124 5.611654 4.994765 36 H 3.412819 2.987129 5.353024 4.197472 3.843637 37 H 4.583983 4.616382 4.323868 5.549632 5.573299 38 H 4.000695 2.892920 4.896596 5.052342 4.206139 39 H 3.348493 1.083079 6.577571 3.865396 2.147660 40 H 2.151835 3.864704 8.638638 1.082374 3.408568 41 H 3.837791 2.163606 8.896301 3.398124 1.083080 42 H 3.383805 4.640781 7.060609 4.035266 5.154148 43 H 7.560157 8.308707 2.211071 8.903845 9.563799 44 H 5.548171 4.734389 8.026720 6.045192 5.287527 45 H 9.254195 9.528922 2.741250 10.620385 10.868863 46 H 7.274291 6.540499 2.666888 8.539899 7.911078 47 H 11.240595 11.147401 4.656992 12.607137 12.525803 48 H 9.695881 8.747336 4.628862 10.931736 10.082737 21 22 23 24 25 21 C 0.000000 22 C 6.862508 0.000000 23 C 4.793719 8.833714 0.000000 24 C 7.811218 2.540006 9.774902 0.000000 25 C 2.087925 7.700466 5.339154 7.992500 0.000000 26 C 8.931783 3.037018 11.082753 1.399785 9.188811 27 C 7.878817 3.763268 9.707788 1.399729 7.698374 28 C 9.957321 4.417222 12.178458 2.421143 10.001450 29 C 9.021433 4.947060 10.936435 2.420534 8.646666 30 C 9.999539 5.212810 12.114639 2.794987 9.757204 31 C 11.228870 6.624932 13.385380 4.230867 10.833852 32 H 4.830908 4.224763 4.834283 5.692923 5.969450 33 H 3.244511 3.825842 6.113916 4.578418 3.881777 34 H 2.647960 4.482037 5.158034 5.913738 4.134852 35 H 6.334689 4.872579 5.753818 4.900574 6.506165 36 H 6.022775 5.793861 4.352240 6.403374 6.492643 37 H 6.910360 4.664213 5.962943 5.391166 7.550673 38 H 3.711065 5.643503 5.102309 5.563321 3.195960 39 H 4.619196 7.250464 3.371472 7.377846 4.220339 40 H 4.692924 8.503471 2.160548 9.962318 5.997900 41 H 5.606972 9.411275 2.142773 9.805364 5.342066 42 H 1.080417 6.904678 4.870588 8.178573 3.147410 43 H 7.598924 1.079762 9.802721 2.944430 8.502102 44 H 3.131663 8.541805 5.902492 8.587404 1.080221 45 H 9.148871 2.750436 11.338877 2.161118 9.630662 46 H 7.193382 4.020096 8.789909 2.144557 6.896546 47 H 10.856592 5.083095 13.175917 3.404637 10.961849 48 H 9.290691 5.885369 11.076359 3.404058 8.677705 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786374 1.386022 2.423650 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722833 2.454351 2.455844 1.435881 32 H 6.807946 6.138684 8.075127 7.516949 8.387212 33 H 5.718967 4.781693 6.787811 6.016443 6.917009 34 H 6.978667 6.316724 8.182807 7.624228 8.468864 35 H 6.199194 4.730696 7.145849 5.910409 7.024096 36 H 7.666209 6.397460 8.729667 7.633941 8.718028 37 H 6.498432 5.637248 7.608694 6.883655 7.779280 38 H 6.920307 5.145012 7.755618 6.216058 7.451817 39 H 8.770520 6.954156 9.648412 8.025152 9.319317 40 H 11.140779 10.190212 12.368430 11.516039 12.542573 41 H 11.187052 9.438275 12.113407 10.512165 11.808687 42 H 9.231530 8.412779 10.340262 9.614020 10.515625 43 H 2.935204 4.300459 4.264970 5.302302 5.289521 44 H 9.786450 8.143386 10.491277 8.971837 10.120379 45 H 1.084627 3.401055 2.132739 3.870827 3.385916 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870503 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229822 3.324481 0.000000 34 H 9.832333 2.600309 1.779572 0.000000 35 H 8.272748 3.058828 4.255721 4.717505 0.000000 36 H 10.003914 2.497816 4.736516 4.539449 1.776682 37 H 9.097567 2.479708 4.891962 4.857301 1.774825 38 H 8.616327 4.034446 2.553445 3.474544 3.463090 39 H 10.468852 4.281079 4.507421 4.623637 3.497826 40 H 13.900845 4.514714 6.141012 4.682633 6.493114 41 H 12.953331 5.773587 6.576045 6.170920 5.545538 42 H 11.793829 4.750613 3.640971 2.545056 6.731797 43 H 6.630664 5.161708 4.657634 5.256113 5.930999 44 H 11.101102 6.907150 4.770754 5.186337 7.115282 45 H 4.585072 6.837345 5.980258 7.034321 6.637891 46 H 4.601957 5.569629 4.236514 5.782460 3.917466 47 H 2.672986 8.953375 7.704860 9.042330 8.149740 48 H 2.675109 8.045890 6.467026 8.129020 6.150951 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967258 4.805641 0.000000 39 H 3.106231 4.656192 2.418283 0.000000 40 H 5.015860 6.213971 6.027260 4.947688 0.000000 41 H 4.496405 6.265187 4.757441 2.498573 4.295687 42 H 6.249188 7.040892 4.525796 5.268854 4.283326 43 H 6.834164 5.632785 6.630853 8.308558 9.340963 44 H 7.179377 8.307602 3.721486 4.599632 6.795845 45 H 7.954266 6.668868 7.476498 9.284415 11.194609 46 H 5.593616 5.068816 4.187076 5.924866 9.419201 47 H 9.702625 8.500365 8.802386 10.710315 13.280724 48 H 7.897319 7.324970 6.270172 7.989288 11.843333 41 42 43 44 45 41 H 0.000000 42 H 6.057134 0.000000 43 H 10.454120 7.573273 0.000000 44 H 5.577009 4.162660 9.346166 0.000000 45 H 11.632305 9.326227 2.300832 10.309681 0.000000 46 H 8.412642 7.795524 4.762580 7.312956 4.292190 47 H 13.167647 11.193365 4.724841 11.461100 2.458081 48 H 10.446753 9.977146 6.318484 8.879733 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483004 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629475 0.0598730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0765152934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0343317771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000007 0.000021 0.000019 Rot= 1.000000 0.000002 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3341 2937. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2059 124. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 6 cycles NFock= 6 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 0.000000042 -0.000001466 -0.000001055 2 9 0.000000050 -0.000000967 -0.000000533 3 9 -0.000000151 0.000000763 -0.000000395 4 8 -0.000000121 0.000000778 0.000000015 5 7 -0.000000111 -0.000000407 0.000001339 6 7 -0.000000000 -0.000000145 -0.000000464 7 7 0.000000200 0.000000413 0.000001614 8 7 0.000000111 -0.000000389 0.000001833 9 7 -0.000000039 0.000000975 0.000000557 10 6 -0.000000014 -0.000000115 0.000000091 11 6 0.000000082 -0.000000067 -0.000000770 12 6 -0.000000092 -0.000000624 0.000000384 13 6 0.000000077 0.000000209 -0.000000205 14 6 -0.000000041 0.000000494 -0.000001252 15 6 -0.000000080 -0.000000555 -0.000000597 16 6 -0.000000016 -0.000000361 -0.000000231 17 6 0.000000167 0.000000917 0.000000098 18 6 0.000000076 -0.000000476 -0.000000470 19 6 -0.000000021 -0.000000097 -0.000000419 20 6 -0.000000239 0.000001071 -0.000000165 21 6 0.000000114 -0.000000708 0.000001591 22 6 0.000000059 -0.000001366 -0.000000855 23 6 0.000000204 0.000000594 -0.000000253 24 6 -0.000000090 -0.000000323 -0.000000501 25 6 -0.000000285 0.000000190 0.000002040 26 6 -0.000000060 -0.000000588 -0.000000501 27 6 0.000000026 0.000000274 0.000000237 28 6 0.000000006 -0.000000391 -0.000000095 29 6 -0.000000138 0.000000730 0.000000081 30 6 -0.000000173 0.000000293 0.000000249 31 6 0.000000287 0.000000702 0.000000141 32 1 0.000000067 -0.000000611 -0.000001036 33 1 0.000000004 -0.000000604 0.000000601 34 1 0.000000009 -0.000000996 0.000000352 35 1 -0.000000014 0.000000888 -0.000001119 36 1 -0.000000084 0.000000727 -0.000001472 37 1 -0.000000028 0.000000292 -0.000001879 38 1 -0.000000016 0.000000693 0.000000716 39 1 0.000000032 0.000001418 0.000000031 40 1 0.000000039 -0.000000547 -0.000000577 41 1 -0.000000020 0.000001705 -0.000000035 42 1 0.000000052 -0.000001230 0.000001330 43 1 0.000000053 -0.000001804 -0.000000644 44 1 -0.000000003 0.000000560 0.000002533 45 1 0.000000035 -0.000001211 -0.000000543 46 1 0.000000019 0.000000721 0.000000037 47 1 0.000000014 -0.000000628 -0.000000261 48 1 0.000000011 0.000001269 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002533 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000073 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 25 26 34 64 83 85 88 89 DE= -1.67D-09 DEPred=-1.80D-09 R= 9.26D-01 Trust test= 9.26D-01 RLast= 8.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00127 0.00182 0.00262 0.00360 0.00461 Eigenvalues --- 0.00549 0.01033 0.01172 0.01507 0.01544 Eigenvalues --- 0.01697 0.01802 0.01877 0.01979 0.02028 Eigenvalues --- 0.02109 0.02150 0.02171 0.02185 0.02189 Eigenvalues --- 0.02204 0.02213 0.02222 0.02238 0.02264 Eigenvalues --- 0.02276 0.02284 0.02304 0.02343 0.02423 Eigenvalues --- 0.02484 0.02621 0.02952 0.03885 0.04382 Eigenvalues --- 0.04828 0.05072 0.05246 0.05611 0.05621 Eigenvalues --- 0.05694 0.05796 0.06397 0.06719 0.07245 Eigenvalues --- 0.07987 0.08089 0.08131 0.09229 0.12209 Eigenvalues --- 0.13335 0.14061 0.15212 0.15327 0.15707 Eigenvalues --- 0.15834 0.15959 0.15990 0.16001 0.16004 Eigenvalues --- 0.16017 0.16025 0.16099 0.16208 0.16393 Eigenvalues --- 0.17337 0.18166 0.19764 0.21392 0.21935 Eigenvalues --- 0.22491 0.22730 0.22916 0.23346 0.23582 Eigenvalues --- 0.24105 0.24275 0.24589 0.24894 0.25120 Eigenvalues --- 0.25480 0.25821 0.25987 0.26800 0.27121 Eigenvalues --- 0.27879 0.28852 0.29693 0.30620 0.31309 Eigenvalues --- 0.32078 0.32716 0.33107 0.33822 0.34260 Eigenvalues --- 0.34426 0.34538 0.34645 0.34866 0.35026 Eigenvalues --- 0.35336 0.35430 0.35484 0.35519 0.35579 Eigenvalues --- 0.35643 0.35673 0.35840 0.36111 0.36275 Eigenvalues --- 0.36842 0.38568 0.41429 0.41615 0.42290 Eigenvalues --- 0.42924 0.43192 0.44492 0.45660 0.46146 Eigenvalues --- 0.46189 0.46777 0.47219 0.47374 0.47658 Eigenvalues --- 0.47895 0.48543 0.49309 0.50304 0.51443 Eigenvalues --- 0.52605 0.53384 0.54783 0.55993 0.60828 Eigenvalues --- 0.62293 0.64648 1.27604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.10420691D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84707 0.15293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 0.00000 -0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90249 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 0.00000 -0.00000 1.87700 A3 2.09642 -0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 -0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 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1.98577 -0.00000 0.00000 -0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 -0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 0.00000 0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 -0.00000 0.00000 0.00000 2.05625 A44 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 0.00000 -0.00000 -0.00000 -0.00000 2.07106 A47 2.20904 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 -0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 0.00000 -0.00000 2.06780 A52 2.12117 0.00000 -0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 -0.00000 0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.874184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719705 2.594768 2 9 0 -3.548501 -0.954835 1.778530 3 9 0 -6.994535 -0.945069 -1.382988 4 8 0 -0.814693 0.222582 -1.278031 5 7 0 -2.097946 2.014386 0.698573 6 7 0 1.549811 -1.063095 0.252814 7 7 0 -1.832677 2.723069 -0.422922 8 7 0 -3.638129 3.568442 0.633382 9 7 0 8.612148 1.019703 -1.665173 10 6 0 -1.509662 -0.228789 -0.144028 11 6 0 -0.881544 -1.592054 0.276927 12 6 0 -1.347331 0.810982 0.992389 13 6 0 -2.997373 -0.431838 -0.467393 14 6 0 -0.813230 -2.562908 -0.906238 15 6 0 0.483071 -1.423738 0.893565 16 6 0 -3.942578 -0.781201 0.494761 17 6 0 -3.470308 -0.266422 -1.769009 18 6 0 2.649740 -0.992358 1.080794 19 6 0 -5.287165 -0.959089 0.221188 20 6 0 -4.810821 -0.435681 -2.096702 21 6 0 -3.181651 2.524962 1.303401 22 6 0 2.404304 -1.311082 2.387670 23 6 0 -5.698478 -0.778905 -1.090269 24 6 0 3.943157 -0.575761 0.505417 25 6 0 -2.782850 3.642500 -0.414591 26 6 0 5.141583 -0.713992 1.215391 27 6 0 3.975158 -0.026217 -0.781524 28 6 0 6.343822 -0.303506 0.662321 29 6 0 5.172796 0.385659 -1.344623 30 6 0 6.363284 0.250388 -0.622601 31 6 0 7.607152 0.675835 -1.200131 32 1 0 -1.539512 -2.010875 1.044092 33 1 0 -0.290320 1.069776 1.080933 34 1 0 -1.705014 0.422722 1.945131 35 1 0 -0.146064 -2.170495 -1.674225 36 1 0 -1.805648 -2.709206 -1.339312 37 1 0 -0.434476 -3.531949 -0.572742 38 1 0 -0.993021 1.173776 -1.371711 39 1 0 -2.753567 -0.004790 -2.537705 40 1 0 -5.985368 -1.226412 1.003865 41 1 0 -5.166838 -0.304939 -3.111207 42 1 0 -3.589785 2.111641 2.214385 43 1 0 3.087505 -1.316030 3.223791 44 1 0 -2.853476 4.391693 -1.189575 45 1 0 5.144379 -1.157944 2.204994 46 1 0 3.046692 0.073365 -1.331458 47 1 0 7.268800 -0.414927 1.216605 48 1 0 5.191302 0.813146 -2.340754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740251 4.676584 0.000000 4 O 4.606257 4.266448 6.290061 0.000000 5 N 5.064255 3.476592 6.088337 2.960449 0.000000 6 N 2.560557 5.322811 8.700323 3.096342 4.793300 7 N 5.959203 4.617080 6.404821 2.831950 1.352905 8 N 7.145799 4.666845 5.975198 4.777036 2.188951 9 N 9.352720 12.792157 15.732403 9.468401 11.012847 10 C 3.850642 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126263 6.367304 2.390661 3.829337 12 C 3.656297 2.929382 6.373150 2.405145 1.448424 13 C 5.007410 2.370957 4.132677 2.418572 2.855251 14 C 3.925560 4.156392 6.407279 2.810193 5.017722 15 C 1.747183 4.154107 7.831118 3.018342 4.303529 16 C 5.225514 1.354072 3.587092 3.732831 3.355519 17 C 6.241873 3.614563 3.609674 2.744535 3.629658 18 C 2.536185 6.237503 9.954119 4.363763 5.632683 19 C 6.530943 2.334156 2.342795 4.862819 4.386407 20 C 7.387508 4.108576 2.353183 4.131897 4.601748 21 C 5.927768 3.531192 5.813423 4.191328 1.341984 22 C 1.717087 5.994486 10.133608 5.113847 5.846541 23 C 7.486017 3.589340 1.339051 4.988946 4.895535 24 C 3.984184 7.608512 11.105654 5.143459 6.575796 25 C 7.091310 5.150874 6.302529 4.039185 2.087819 26 C 4.712210 8.711642 12.413313 6.524688 7.753833 27 C 4.967132 8.001354 11.024527 4.821939 6.575511 28 C 6.085796 9.976383 13.509503 7.435461 8.754278 29 C 6.286278 9.360130 12.239944 5.990080 7.726000 30 C 6.763712 10.269444 13.432744 7.207893 8.743546 31 C 8.195601 11.661051 14.692516 8.434393 9.979265 32 H 2.780063 2.385510 6.064976 3.302415 4.078474 33 H 3.339765 3.898902 7.421388 2.560745 2.075090 34 H 3.322114 2.307350 6.397363 3.349851 2.059538 35 H 4.385142 4.997593 6.963336 2.516118 5.191651 36 H 4.794231 3.979484 5.480751 3.095339 5.152740 37 H 3.836541 4.676233 7.098086 3.839075 5.928339 38 H 5.209742 4.580992 6.364574 0.972290 2.492701 39 H 6.446268 4.490478 4.494808 2.323297 3.870453 40 H 6.937735 2.571416 2.606653 5.834596 5.070308 41 H 8.340398 5.191427 2.595570 4.751839 5.414036 42 H 5.801113 3.097571 5.820385 4.844238 2.129020 43 H 2.454608 6.801163 11.090877 6.153119 6.660127 44 H 8.040619 6.154517 6.757722 4.641762 3.128501 45 H 4.447792 8.705705 12.659864 7.039024 8.048866 46 H 4.889544 7.363817 10.092874 3.864637 5.861390 47 H 6.789965 10.845334 14.507986 8.483660 9.690503 48 H 7.106666 9.822343 12.349221 6.127816 7.988343 6 7 8 9 10 6 N 0.000000 7 N 5.121805 0.000000 8 N 6.964962 2.256123 0.000000 9 N 7.608766 10.655469 12.721977 0.000000 10 C 3.195924 2.982547 4.421957 10.311336 0.000000 11 C 2.488347 4.473782 5.861445 10.036095 1.558918 12 C 3.528819 2.427909 3.602809 10.310063 1.548845 13 C 4.646942 3.363322 4.198157 11.761064 1.535929 14 C 3.029324 5.405037 6.924157 10.111816 2.552272 15 C 1.295592 4.928675 6.478723 8.865632 2.544698 16 C 5.504938 4.192103 4.362488 12.865835 2.575323 17 C 5.470288 3.664811 4.528336 12.151158 2.546784 18 C 1.378549 6.013121 7.780641 6.865786 4.402710 19 C 6.837841 5.089857 4.836090 14.165623 3.864744 20 C 6.809663 4.652803 4.986138 13.508532 3.841014 21 C 6.030309 2.199810 1.321419 12.254465 3.531819 22 C 2.312848 6.490440 7.962304 7.771448 4.785393 23 C 7.377150 5.258668 5.110327 14.434664 4.329455 24 C 2.455485 6.715978 8.640989 5.390403 5.502309 25 C 6.431175 1.322215 1.354708 11.759634 4.084250 26 C 3.734870 7.945928 9.785772 4.831994 6.806064 27 C 2.833245 6.435691 8.537311 4.834921 5.525458 28 C 4.871059 8.785958 10.706641 3.509047 7.895125 29 C 4.216244 7.442424 9.574706 3.511966 6.817200 30 C 5.065679 8.563166 10.612033 2.595417 7.902020 31 C 6.467326 9.690491 11.755224 1.159536 9.222256 32 H 3.326909 4.964705 5.975086 10.935297 2.142043 33 H 2.936155 2.715479 4.201364 9.316520 2.161851 34 H 3.957964 3.303872 3.918313 10.946895 2.197093 35 H 2.795677 5.325166 7.103167 9.321143 2.823318 36 H 4.062469 5.509094 6.830694 11.069843 2.769256 37 H 3.273252 6.411136 7.882492 10.185889 3.500098 38 H 3.756151 2.001382 4.092849 9.610886 1.934247 39 H 5.236990 3.572332 4.858624 11.445102 2.706873 40 H 7.574277 5.905841 5.351394 15.008540 4.727034 41 H 7.550153 5.245220 5.600177 13.917835 4.710083 42 H 6.351547 3.227485 2.150390 12.850310 3.920030 43 H 3.354874 7.336282 8.706460 7.738171 5.801573 44 H 7.157104 2.100975 2.148626 11.960646 4.924212 45 H 4.091567 8.405208 10.096590 5.634337 7.117408 46 H 2.458071 5.626244 7.795062 5.655193 4.718226 47 H 5.835739 9.765856 11.626198 3.488179 8.885233 48 H 4.848436 7.527428 9.715760 3.493030 7.128405 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082941 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863949 4.489796 17 C 3.555959 3.645977 1.394717 3.616391 4.904884 18 C 3.670941 4.385935 5.882257 4.290348 2.217115 19 C 4.451207 4.387505 2.448527 4.884611 5.827831 20 C 4.733975 4.805457 2.437880 4.682204 6.159809 21 C 4.826382 2.529662 3.451426 6.031447 5.402813 22 C 3.915480 4.530423 6.172728 4.771732 2.436427 23 C 5.072799 5.079143 2.793636 5.204055 6.524029 24 C 4.935869 5.490852 7.009852 5.344599 3.583562 25 C 5.611926 3.472435 4.080324 6.529029 6.168005 26 C 6.158715 6.669429 8.315887 6.586319 4.723245 27 C 5.211499 5.672438 6.991380 5.420241 4.117482 28 C 7.349477 7.778487 9.410136 7.667377 5.971331 29 C 6.572351 6.939349 8.257693 6.687206 5.502447 30 C 7.529361 7.897850 9.386768 7.713458 6.299076 31 C 8.909713 9.219988 10.687367 9.026553 7.716496 32 H 1.094018 2.828866 2.627413 2.153140 2.111452 33 H 2.842764 1.091827 3.461256 4.173569 2.617413 34 H 2.742322 1.089221 2.867182 4.223692 3.050069 35 H 2.163913 4.176491 3.550963 1.090368 2.747181 36 H 2.171226 4.247188 2.714195 1.092635 3.446216 37 H 2.164486 4.705740 4.023708 1.092572 2.726996 38 H 3.221839 2.417875 2.722722 3.769854 3.749320 39 H 3.734437 3.886456 2.127910 3.601466 4.925733 40 H 5.168283 5.065817 3.424042 5.673247 6.472388 41 H 5.612473 5.716066 3.422344 5.377194 7.015082 42 H 4.980528 2.865936 3.743283 6.268888 5.552623 43 H 4.951116 5.401028 7.171636 5.816148 3.496374 44 H 6.468722 4.455439 4.879417 7.253232 7.020773 45 H 6.341739 6.891253 8.599826 6.866352 4.849565 46 H 4.559777 5.025115 6.126383 4.693586 3.710013 47 H 8.288349 8.705793 10.403386 8.627832 6.867909 48 H 7.036810 7.339180 8.491988 7.036333 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621683 6.789944 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487639 4.161112 6.813679 4.212242 4.793778 22 C 6.644306 7.271889 1.367388 7.998515 8.540138 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888418 7.760681 1.475648 9.242650 9.133607 25 C 4.662727 4.193652 7.295966 5.277351 4.855279 26 C 9.112948 9.125329 2.510953 10.478898 10.492748 27 C 8.055399 7.514505 2.481610 9.363029 8.893300 28 C 10.298850 10.110880 3.780989 11.657798 11.491551 29 C 9.372029 8.678050 3.761301 10.661655 10.045538 30 C 10.417459 9.913671 4.270407 11.743414 11.291779 31 C 11.764008 11.132008 5.706262 13.075035 12.499815 32 H 2.754739 3.832052 4.311445 3.978483 4.800758 33 H 4.136267 4.474362 3.591149 5.461128 5.727014 34 H 2.925696 4.169654 4.659766 4.208703 5.169072 35 H 4.587827 3.832112 4.098128 5.611686 4.994800 36 H 3.412843 2.987127 5.353033 4.197503 3.843647 37 H 4.583989 4.616384 4.323898 5.549642 5.573304 38 H 4.000692 2.892917 4.896593 5.052337 4.206134 39 H 3.348493 1.083080 6.577579 3.865397 2.147660 40 H 2.151835 3.864704 8.638622 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383800 4.640784 7.060560 4.035259 5.154148 43 H 7.560140 8.308709 2.211072 8.903827 9.563797 44 H 5.548150 4.734370 8.026703 6.045160 5.287497 45 H 9.254168 9.528921 2.741253 10.620365 10.868866 46 H 7.274287 6.540504 2.666888 8.539898 7.911084 47 H 11.240561 11.147393 4.656993 12.607110 12.525800 48 H 9.695868 8.747334 4.628862 10.931726 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793706 8.833706 0.000000 24 C 7.811156 2.540008 9.774897 0.000000 25 C 2.087925 7.700469 5.339125 7.992454 0.000000 26 C 8.931674 3.037014 11.082744 1.399785 9.188717 27 C 7.878791 3.763276 9.707785 1.399728 7.698363 28 C 9.957201 4.417221 12.178447 2.421144 10.001342 29 C 9.021387 4.947068 10.936430 2.420534 8.646633 30 C 9.999448 5.212815 12.114630 2.794989 9.757124 31 C 11.228767 6.624936 13.385371 4.230869 10.833758 32 H 4.830909 4.224761 4.834278 5.692924 5.969447 33 H 3.244511 3.825840 6.113912 4.578356 3.881779 34 H 2.647959 4.482011 5.158034 5.913678 4.134851 35 H 6.334696 4.872572 5.753854 4.900586 6.506169 36 H 6.022776 5.793863 4.352265 6.403387 6.492627 37 H 6.910359 4.664222 5.962953 5.391210 7.550669 38 H 3.711068 5.643517 5.102303 5.563303 3.195960 39 H 4.619198 7.250472 3.371472 7.377852 4.220332 40 H 4.692905 8.503452 2.160548 9.962299 5.997871 41 H 5.606966 9.411279 2.142773 9.805372 5.342042 42 H 1.080417 6.904648 4.870583 8.178503 3.147410 43 H 7.598910 1.079762 9.802710 2.944435 8.502112 44 H 3.131663 8.541814 5.902456 8.587364 1.080221 45 H 9.148740 2.750424 11.338870 2.161119 9.630548 46 H 7.193405 4.020108 8.789911 2.144556 6.896589 47 H 10.856445 5.083090 13.175904 3.404638 10.961714 48 H 9.290668 5.885379 11.076356 3.404059 8.677698 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138675 8.075136 7.516941 8.387214 33 H 5.718871 4.781658 6.787708 6.016392 6.916927 34 H 6.978577 6.316689 8.182712 7.624180 8.468789 35 H 6.199233 4.730678 7.145888 5.910400 7.024115 36 H 7.666251 6.397443 8.729708 7.633931 8.718046 37 H 6.498518 5.637253 7.608782 6.883673 7.779338 38 H 6.920270 5.145008 7.755573 6.216040 7.451781 39 H 8.770524 6.954162 9.648414 8.025156 9.319319 40 H 11.140753 10.190199 12.368401 11.516023 12.542549 41 H 11.187060 9.438283 12.113414 10.512172 11.808694 42 H 9.231413 8.412744 10.340135 9.613967 10.515528 43 H 2.935193 4.300476 4.264966 5.302319 5.289530 44 H 9.786361 8.143383 10.491173 8.971811 10.120303 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229734 3.324492 0.000000 34 H 9.832253 2.600318 1.779572 0.000000 35 H 8.272770 3.058827 4.255710 4.717504 0.000000 36 H 10.003934 2.497821 4.736508 4.539456 1.776682 37 H 9.097629 2.479702 4.891963 4.857301 1.774825 38 H 8.616285 4.034446 2.553442 3.474544 3.463092 39 H 10.468852 4.281071 4.507418 4.623640 3.497849 40 H 13.900819 4.514713 6.141009 4.682633 6.493146 41 H 12.953337 5.773579 6.576040 6.170921 5.545574 42 H 11.793721 4.750615 3.640970 2.545055 6.731805 43 H 6.630673 5.161704 4.657640 5.256089 5.930990 44 H 11.101012 6.907145 4.770756 5.186336 7.115285 45 H 4.585071 6.837367 5.980151 7.034218 6.637950 46 H 4.601958 5.569611 4.236522 5.782456 3.917408 47 H 2.672986 8.953389 7.704742 9.042220 8.149793 48 H 2.675109 8.045877 6.466992 8.128986 6.150922 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967237 4.805640 0.000000 39 H 3.106213 4.656190 2.418281 0.000000 40 H 5.015896 6.213984 6.027254 4.947688 0.000000 41 H 4.496411 6.265193 4.757435 2.498573 4.295687 42 H 6.249197 7.040892 4.525798 5.268861 4.283313 43 H 6.834164 5.632789 6.630872 8.308568 9.340938 44 H 7.179355 8.307596 3.721486 4.599620 6.795810 45 H 7.954332 6.668984 7.476457 9.284423 11.194582 46 H 5.593565 5.068774 4.187100 5.924875 9.419197 47 H 9.702682 8.500473 8.802331 10.710317 13.280690 48 H 7.897288 7.324964 6.270164 7.989290 11.843320 41 42 43 44 45 41 H 0.000000 42 H 6.057135 0.000000 43 H 10.454123 7.573244 0.000000 44 H 5.576977 4.162659 9.346184 0.000000 45 H 11.632317 9.326087 2.300798 10.309571 0.000000 46 H 8.412651 7.795537 4.762602 7.313007 4.292191 47 H 13.167655 11.193211 4.724829 11.460967 2.458079 48 H 10.446759 9.977117 6.318505 8.879734 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832805 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0786383769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0364548165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 0.000000 0.000003 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2291 1829. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000069 -0.000001391 -0.000001086 2 9 0.000000007 -0.000001023 -0.000000450 3 9 -0.000000024 0.000000724 -0.000000360 4 8 0.000000179 0.000000624 0.000000148 5 7 0.000000154 -0.000000535 0.000001342 6 7 0.000000202 0.000000011 -0.000000365 7 7 -0.000000199 0.000000415 0.000001725 8 7 0.000000269 -0.000000195 0.000001880 9 7 -0.000000071 0.000000878 0.000000534 10 6 -0.000000013 0.000000127 0.000000070 11 6 -0.000000004 -0.000000125 -0.000000832 12 6 0.000000056 -0.000000488 0.000000549 13 6 -0.000000063 0.000000167 -0.000000364 14 6 -0.000000041 0.000000415 -0.000001390 15 6 -0.000000137 -0.000000630 -0.000000521 16 6 -0.000000064 -0.000000357 -0.000000174 17 6 -0.000000044 0.000000961 -0.000000074 18 6 0.000000051 -0.000000731 -0.000000523 19 6 0.000000074 -0.000000114 -0.000000361 20 6 -0.000000079 0.000001082 -0.000000079 21 6 0.000000064 -0.000000963 0.000001375 22 6 0.000000136 -0.000001181 -0.000000798 23 6 0.000000022 0.000000630 -0.000000434 24 6 0.000000003 -0.000000328 -0.000000314 25 6 -0.000000178 0.000000273 0.000001936 26 6 0.000000024 -0.000000528 -0.000000423 27 6 0.000000002 0.000000389 -0.000000092 28 6 -0.000000111 -0.000000450 -0.000000081 29 6 -0.000000137 0.000000672 0.000000296 30 6 0.000000005 0.000000352 0.000000047 31 6 0.000000088 0.000000715 0.000000281 32 1 0.000000014 -0.000000581 -0.000000992 33 1 0.000000018 -0.000000620 0.000000636 34 1 0.000000018 -0.000001065 0.000000264 35 1 -0.000000019 0.000000930 -0.000001156 36 1 -0.000000028 0.000000717 -0.000001399 37 1 -0.000000005 0.000000302 -0.000001870 38 1 -0.000000074 0.000000741 0.000000722 39 1 -0.000000028 0.000001370 0.000000145 40 1 -0.000000007 -0.000000579 -0.000000522 41 1 -0.000000044 0.000001676 -0.000000049 42 1 -0.000000059 -0.000001247 0.000001382 43 1 0.000000044 -0.000001780 -0.000000744 44 1 -0.000000027 0.000000631 0.000002506 45 1 0.000000043 -0.000001282 -0.000000621 46 1 0.000000027 0.000000773 0.000000094 47 1 0.000000059 -0.000000720 -0.000000264 48 1 -0.000000034 0.000001337 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000000706 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 0.000000061 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 25 26 34 64 72 83 85 88 90 DE= -4.73D-11 DEPred=-4.87D-11 R= 9.70D-01 Trust test= 9.70D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00146 0.00218 0.00268 0.00311 0.00487 Eigenvalues --- 0.00597 0.01003 0.01104 0.01486 0.01588 Eigenvalues --- 0.01689 0.01761 0.01859 0.01982 0.02100 Eigenvalues --- 0.02118 0.02150 0.02170 0.02183 0.02191 Eigenvalues --- 0.02204 0.02214 0.02235 0.02240 0.02271 Eigenvalues --- 0.02276 0.02283 0.02334 0.02348 0.02419 Eigenvalues --- 0.02506 0.02897 0.03309 0.03847 0.04561 Eigenvalues --- 0.04819 0.05082 0.05130 0.05582 0.05633 Eigenvalues --- 0.05685 0.05844 0.06331 0.06567 0.07500 Eigenvalues --- 0.08022 0.08109 0.09075 0.09240 0.12283 Eigenvalues --- 0.13206 0.14664 0.15032 0.15597 0.15662 Eigenvalues --- 0.15923 0.15957 0.15989 0.15999 0.16004 Eigenvalues --- 0.16019 0.16024 0.16124 0.16311 0.16507 Eigenvalues --- 0.16898 0.18480 0.20017 0.20718 0.21894 Eigenvalues --- 0.22417 0.22746 0.22859 0.23288 0.23581 Eigenvalues --- 0.24072 0.24157 0.24532 0.24871 0.25104 Eigenvalues --- 0.25430 0.25824 0.26100 0.26898 0.27203 Eigenvalues --- 0.27954 0.28651 0.29633 0.30584 0.31484 Eigenvalues --- 0.31741 0.32563 0.33024 0.34044 0.34328 Eigenvalues --- 0.34491 0.34593 0.34769 0.34845 0.34985 Eigenvalues --- 0.35271 0.35370 0.35488 0.35521 0.35622 Eigenvalues --- 0.35641 0.35678 0.35928 0.36144 0.36329 Eigenvalues --- 0.36578 0.38352 0.40905 0.41570 0.42121 Eigenvalues --- 0.42757 0.43214 0.44295 0.45863 0.46050 Eigenvalues --- 0.46313 0.46536 0.47086 0.47408 0.47432 Eigenvalues --- 0.47906 0.48732 0.49416 0.50188 0.51215 Eigenvalues --- 0.52741 0.53427 0.54750 0.56018 0.60091 Eigenvalues --- 0.61931 0.64517 1.27628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.68653997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45934258D-03 Quartic linear search produced a step of -0.18850. Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30169 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.590460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749462 -1.719758 2.594761 2 9 0 -3.548500 -0.954815 1.778538 3 9 0 -6.994540 -0.945058 -1.382974 4 8 0 -0.814691 0.222559 -1.278039 5 7 0 -2.097923 2.014390 0.698555 6 7 0 1.549804 -1.063092 0.252820 7 7 0 -1.832660 2.723058 -0.422952 8 7 0 -3.638091 3.568463 0.633359 9 7 0 8.612126 1.019772 -1.665150 10 6 0 -1.509661 -0.228798 -0.144031 11 6 0 -0.881551 -1.592063 0.276933 12 6 0 -1.347318 0.810982 0.992377 13 6 0 -2.997374 -0.431843 -0.467391 14 6 0 -0.813246 -2.562927 -0.906225 15 6 0 0.483067 -1.423753 0.893568 16 6 0 -3.942579 -0.781190 0.494768 17 6 0 -3.470309 -0.266438 -1.769008 18 6 0 2.649738 -0.992375 1.080793 19 6 0 -5.287167 -0.959070 0.221199 20 6 0 -4.810824 -0.435693 -2.096698 21 6 0 -3.181618 2.524985 1.303386 22 6 0 2.404311 -1.311133 2.387662 23 6 0 -5.698481 -0.778899 -1.090260 24 6 0 3.943150 -0.575764 0.505418 25 6 0 -2.782823 3.642500 -0.414623 26 6 0 5.141581 -0.714016 1.215380 27 6 0 3.975142 -0.026181 -0.781506 28 6 0 6.343816 -0.303514 0.662315 29 6 0 5.172776 0.385714 -1.344599 30 6 0 6.363269 0.250420 -0.622590 31 6 0 7.607134 0.675887 -1.200114 32 1 0 -1.539519 -2.010874 1.044103 33 1 0 -0.290305 1.069766 1.080915 34 1 0 -1.705003 0.422733 1.945123 35 1 0 -0.146077 -2.170525 -1.674216 36 1 0 -1.805667 -2.709219 -1.339297 37 1 0 -0.434501 -3.531969 -0.572722 38 1 0 -0.993021 1.173753 -1.371730 39 1 0 -2.753567 -0.004820 -2.537707 40 1 0 -5.985372 -1.226381 1.003880 41 1 0 -5.166841 -0.304961 -3.111204 42 1 0 -3.589747 2.111681 2.214381 43 1 0 3.087517 -1.316101 3.223779 44 1 0 -2.853449 4.391683 -1.189616 45 1 0 5.144383 -1.158000 2.204969 46 1 0 3.046673 0.073419 -1.331430 47 1 0 7.268798 -0.414953 1.216588 48 1 0 5.191276 0.813233 -2.340717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441153 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606273 4.266449 6.290061 0.000000 5 N 5.064293 3.476596 6.088345 2.960451 0.000000 6 N 2.560556 5.322804 8.700319 3.096331 4.793276 7 N 5.959242 4.617079 6.404820 2.831948 1.352905 8 N 7.145838 4.666852 5.975217 4.777039 2.188952 9 N 9.352719 12.792139 15.732393 9.468384 11.012789 10 C 3.850660 2.894864 5.668501 1.404521 2.467367 11 C 2.837047 3.126263 6.367302 2.390661 3.829338 12 C 3.656332 2.929384 6.373153 2.405145 1.448424 13 C 5.007423 2.370958 4.132677 2.418572 2.855258 14 C 3.925544 4.156392 6.407275 2.810192 5.017723 15 C 1.747181 4.154108 7.831117 3.018344 4.303530 16 C 5.225527 1.354071 3.587092 3.732832 3.355525 17 C 6.241882 3.614563 3.609674 2.744535 3.629668 18 C 2.536184 6.237501 9.954118 4.363763 5.632675 19 C 6.530952 2.334156 2.342795 4.862819 4.386413 20 C 7.387516 4.108577 2.353183 4.131897 4.601758 21 C 5.927806 3.531201 5.813441 4.191332 1.341984 22 C 1.717087 5.994494 10.133613 5.113859 5.846563 23 C 7.486025 3.589341 1.339051 4.988946 4.895543 24 C 3.984183 7.608505 11.105650 5.143452 6.575771 25 C 7.091350 5.150876 6.302535 4.039186 2.087820 26 C 4.712209 8.711639 12.413310 6.524684 7.753821 27 C 4.967131 8.001337 11.024519 4.821921 6.575457 28 C 6.085794 9.976376 13.509498 7.435453 8.754254 29 C 6.286277 9.360111 12.239935 5.990060 7.725939 30 C 6.763710 10.269430 13.432737 7.207878 8.743500 31 C 8.195599 11.661035 14.692507 8.434377 9.979211 32 H 2.780059 2.385510 6.064974 3.302414 4.078476 33 H 3.339804 3.898903 7.421390 2.560744 2.075090 34 H 3.322152 2.307352 6.397365 3.349851 2.059537 35 H 4.385128 4.997594 6.963335 2.516118 5.191653 36 H 4.794218 3.979484 5.480746 3.095336 5.152740 37 H 3.836513 4.676231 7.098078 3.839075 5.928340 38 H 5.209770 4.580989 6.364567 0.972291 2.492701 39 H 6.446275 4.490477 4.494809 2.323296 3.870461 40 H 6.937746 2.571417 2.606652 5.834597 5.070313 41 H 8.340404 5.191427 2.595571 4.751839 5.414048 42 H 5.801151 3.097590 5.820415 4.844246 2.129022 43 H 2.454609 6.801175 11.090884 6.153135 6.660159 44 H 8.040659 6.154517 6.757723 4.641762 3.128503 45 H 4.447790 8.705708 12.659863 7.039024 8.048872 46 H 4.889544 7.363796 10.092864 3.864613 5.861321 47 H 6.789964 10.845330 14.507982 8.483654 9.690487 48 H 7.106665 9.822318 12.349208 6.127791 7.988264 6 7 8 9 10 6 N 0.000000 7 N 5.121783 0.000000 8 N 6.964938 2.256121 0.000000 9 N 7.608766 10.655412 12.721902 0.000000 10 C 3.195913 2.982546 4.421961 10.311319 0.000000 11 C 2.488348 4.473780 5.861448 10.036098 1.558917 12 C 3.528798 2.427910 3.602809 10.310023 1.548845 13 C 4.646935 3.363321 4.198168 11.761050 1.535929 14 C 3.029339 5.405034 6.924161 10.111841 2.552272 15 C 1.295593 4.928678 6.478725 8.865633 2.544700 16 C 5.504932 4.192102 4.362499 12.865820 2.575323 17 C 5.470282 3.664812 4.528353 12.151147 2.546784 18 C 1.378548 6.013118 7.780632 6.865786 4.402708 19 C 6.837836 5.089854 4.836102 14.165609 3.864744 20 C 6.809658 4.652805 4.986158 13.508523 3.841014 21 C 6.030285 2.199809 1.321420 12.254398 3.531823 22 C 2.312847 6.490468 7.962327 7.771446 4.785405 23 C 7.377145 5.258666 5.110344 14.434653 4.329455 24 C 2.455484 6.715957 8.640961 5.390402 5.502301 25 C 6.431153 1.322215 1.354707 11.759565 4.084251 26 C 3.734869 7.945921 9.785756 4.831993 6.806060 27 C 2.833246 6.435639 8.537250 4.834921 5.525441 28 C 4.871058 8.785938 10.706611 3.509047 7.895118 29 C 4.216244 7.442362 9.574633 3.511967 6.817181 30 C 5.065679 8.563122 10.611976 2.595417 7.902006 31 C 6.467326 9.690439 11.755156 1.159536 9.222240 32 H 3.326911 4.964704 5.975091 10.935299 2.142043 33 H 2.936125 2.715484 4.201365 9.316472 2.161849 34 H 3.957946 3.303872 3.918313 10.946857 2.197093 35 H 2.795690 5.325165 7.103171 9.321169 2.823319 36 H 4.062480 5.509087 6.830698 11.069867 2.769253 37 H 3.273276 6.411134 7.882496 10.185932 3.500097 38 H 3.756141 2.001380 4.092849 9.610862 1.934246 39 H 5.236982 3.572334 4.858640 11.445092 2.706872 40 H 7.574274 5.905838 5.351405 15.008526 4.727035 41 H 7.550148 5.245222 5.600200 13.917828 4.710083 42 H 6.351527 3.227485 2.150391 12.850243 3.920040 43 H 3.354873 7.336320 8.706494 7.738167 5.801587 44 H 7.157083 2.100975 2.148626 11.960574 4.924212 45 H 4.091564 8.405220 10.096597 5.634337 7.117410 46 H 2.458073 5.626172 7.794986 5.655194 4.718202 47 H 5.835737 9.765846 11.626177 3.488177 8.885228 48 H 4.848437 7.527345 9.715664 3.493031 7.128380 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525239 2.529470 0.000000 14 C 1.532027 3.908092 3.082938 0.000000 15 C 1.506901 2.890349 3.866467 2.493472 0.000000 16 C 3.174092 3.085126 1.393272 3.863948 4.489797 17 C 3.555957 3.645980 1.394716 3.616385 4.904883 18 C 3.670942 4.385929 5.882256 4.290353 2.217115 19 C 4.451207 4.387507 2.448527 4.884610 5.827832 20 C 4.733973 4.805461 2.437879 4.682198 6.159808 21 C 4.826385 2.529662 3.451438 6.031452 5.402814 22 C 3.915481 4.530443 6.172737 4.771725 2.436427 23 C 5.072797 5.079145 2.793635 5.204051 6.524029 24 C 4.935870 5.490833 7.009846 5.344610 3.583562 25 C 5.611927 3.472437 4.080329 6.529029 6.168008 26 C 6.158715 6.669420 8.315884 6.586323 4.723245 27 C 5.211501 5.672397 6.991367 5.420267 4.117483 28 C 7.349477 7.778470 9.410129 7.667386 5.971331 29 C 6.572354 6.939304 8.257677 6.687235 5.502448 30 C 7.529363 7.897816 9.386757 7.713478 6.299077 31 C 8.909715 9.219950 10.687353 9.026576 7.716496 32 H 1.094018 2.828867 2.627412 2.153141 2.111452 33 H 2.842761 1.091827 3.461258 4.173566 2.617412 34 H 2.742322 1.089221 2.867185 4.223693 3.050071 35 H 2.163913 4.176491 3.550962 1.090368 2.747181 36 H 2.171227 4.247187 2.714190 1.092635 3.446217 37 H 2.164487 4.705740 4.023704 1.092572 2.726997 38 H 3.221839 2.417877 2.722718 3.769852 3.749327 39 H 3.734432 3.886459 2.127909 3.601457 4.925731 40 H 5.168284 5.065819 3.424042 5.673248 6.472390 41 H 5.612470 5.716071 3.422343 5.377186 7.015081 42 H 4.980537 2.865938 3.743304 6.268900 5.552627 43 H 4.951117 5.401055 7.171649 5.816138 3.496374 44 H 6.468722 4.455440 4.879418 7.253230 7.020776 45 H 6.341736 6.891259 8.599827 6.866345 4.849563 46 H 4.559781 5.025061 6.126365 4.693623 3.710016 47 H 8.288349 8.705782 10.403382 8.627837 6.867908 48 H 7.036814 7.339123 8.491969 7.036370 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621681 6.789943 0.000000 19 C 1.383618 2.782380 7.983387 0.000000 20 C 2.754798 1.390326 8.128119 2.423525 0.000000 21 C 3.487652 4.161128 6.813668 4.212257 4.793798 22 C 6.644313 7.271896 1.367387 7.998522 8.540144 23 C 2.365484 2.384967 8.628546 1.386206 1.385151 24 C 7.888412 7.760675 1.475648 9.242644 9.133602 25 C 4.662730 4.193660 7.295961 5.277353 4.855288 26 C 9.112945 9.125325 2.510953 10.478895 10.492745 27 C 8.055385 7.514495 2.481610 9.363017 8.893292 28 C 10.298843 10.110874 3.780988 11.657792 11.491546 29 C 9.372013 8.678038 3.761300 10.661641 10.045528 30 C 10.417448 9.913662 4.270406 11.743403 11.291772 31 C 11.763994 11.131997 5.706261 13.075023 12.499806 32 H 2.754739 3.832049 4.311445 3.978483 4.800756 33 H 4.136268 4.474364 3.591139 5.461129 5.727017 34 H 2.925698 4.169657 4.659760 4.208705 5.169075 35 H 4.587829 3.832108 4.098132 5.611687 4.994797 36 H 3.412841 2.987117 5.353037 4.197501 3.843637 37 H 4.583986 4.616376 4.323908 5.549638 5.573296 38 H 4.000688 2.892911 4.896598 5.052331 4.206128 39 H 3.348493 1.083079 6.577576 3.865396 2.147661 40 H 2.151835 3.864704 8.638622 1.082374 3.408568 41 H 3.837792 2.163607 8.896307 3.398125 1.083080 42 H 3.383823 4.640809 7.060550 4.035285 5.154177 43 H 7.560151 8.308719 2.211072 8.903836 9.563806 44 H 5.548150 4.734374 8.026700 6.045159 5.287502 45 H 9.254170 9.528920 2.741252 10.620366 10.868865 46 H 7.274270 6.540492 2.666889 8.539883 7.911074 47 H 11.240557 11.147389 4.656992 12.607107 12.525796 48 H 9.695847 8.747319 4.628862 10.931708 10.082726 21 22 23 24 25 21 C 0.000000 22 C 6.862511 0.000000 23 C 4.793724 8.833712 0.000000 24 C 7.811127 2.540007 9.774892 0.000000 25 C 2.087925 7.700496 5.339130 7.992430 0.000000 26 C 8.931658 3.037012 11.082741 1.399785 9.188706 27 C 7.878733 3.763275 9.707776 1.399728 7.698306 28 C 9.957172 4.417219 12.178442 2.421143 10.001318 29 C 9.021319 4.947066 10.936418 2.420534 8.646564 30 C 9.999395 5.212813 12.114621 2.794988 9.757072 31 C 11.228706 6.624934 13.385360 4.230868 10.833696 32 H 4.830914 4.224759 4.834277 5.692924 5.969449 33 H 3.244510 3.825862 6.113913 4.578330 3.881783 34 H 2.647958 4.482030 5.158037 5.913660 4.134852 35 H 6.334701 4.872565 5.753853 4.900597 6.506171 36 H 6.022782 5.793857 4.352259 6.403397 6.492625 37 H 6.910363 4.664209 5.962946 5.391231 7.550669 38 H 3.711068 5.643541 5.102296 5.563298 3.195959 39 H 4.619213 7.250478 3.371472 7.377846 4.220341 40 H 4.692919 8.503459 2.160548 9.962295 5.997872 41 H 5.606988 9.411284 2.142773 9.805368 5.342054 42 H 1.080417 6.904667 4.870612 8.178475 3.147411 43 H 7.598941 1.079762 9.802718 2.944434 8.502151 44 H 3.131664 8.541843 5.902457 8.587341 1.080221 45 H 9.148744 2.750422 11.338870 2.161119 9.630558 46 H 7.193333 4.020107 8.789900 2.144556 6.896513 47 H 10.856425 5.083088 13.175900 3.404638 10.961700 48 H 9.290582 5.885378 11.076341 3.404058 8.677605 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138677 8.075136 7.516944 8.387216 33 H 5.718859 4.781606 6.787686 6.016336 6.916886 34 H 6.978570 6.316651 8.182696 7.624138 8.468758 35 H 6.199235 4.730707 7.145896 5.910432 7.024136 36 H 7.666255 6.397466 8.729716 7.633957 8.718064 37 H 6.498528 5.637295 7.608800 6.883719 7.779373 38 H 6.920272 5.144984 7.755569 6.216012 7.451763 39 H 8.770518 6.954152 9.648407 8.025144 9.319309 40 H 11.140751 10.190188 12.368397 11.516009 12.542539 41 H 11.187057 9.438277 12.113410 10.512165 11.808687 42 H 9.231396 8.412690 10.340105 9.613903 10.515476 43 H 2.935191 4.300474 4.264963 5.302316 5.289526 44 H 9.786352 8.143325 10.491150 8.971739 10.120251 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083693 3.871467 2.148957 3.396114 47 H 2.148137 3.871911 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229688 3.324490 0.000000 34 H 9.832217 2.600320 1.779572 0.000000 35 H 8.272794 3.058827 4.255706 4.717505 0.000000 36 H 10.003955 2.497821 4.736504 4.539457 1.776682 37 H 9.097668 2.479701 4.891960 4.857302 1.774826 38 H 8.616263 4.034446 2.553447 3.474545 3.463092 39 H 10.468841 4.281066 4.507419 4.623641 3.497842 40 H 13.900806 4.514715 6.141011 4.682635 6.493148 41 H 12.953330 5.773576 6.576043 6.170925 5.545569 42 H 11.793660 4.750626 3.640969 2.545056 6.731816 43 H 6.630669 5.161702 4.657672 5.256115 5.930980 44 H 11.100948 6.907145 4.770760 5.186337 7.115285 45 H 4.585071 6.837365 5.980157 7.034225 6.637941 46 H 4.601957 5.569614 4.236454 5.782408 3.917454 47 H 2.672986 8.953389 7.704728 9.042211 8.149795 48 H 2.675109 8.045880 6.466923 8.128934 6.150965 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967229 4.805640 0.000000 39 H 3.106200 4.656180 2.418276 0.000000 40 H 5.015897 6.213982 6.027249 4.947688 0.000000 41 H 4.496399 6.265182 4.757430 2.498575 4.295687 42 H 6.249212 7.040903 4.525802 5.268882 4.283338 43 H 6.834156 5.632771 6.630902 8.308576 9.340948 44 H 7.179350 8.307595 3.721483 4.599626 6.795808 45 H 7.954325 6.668977 7.476468 9.284418 11.194585 46 H 5.593598 5.068830 4.187062 5.924864 9.419182 47 H 9.702686 8.500485 8.802331 10.710310 13.280688 48 H 7.897323 7.325022 6.270123 7.989277 11.843302 41 42 43 44 45 41 H 0.000000 42 H 6.057165 0.000000 43 H 10.454130 7.573271 0.000000 44 H 5.576984 4.162660 9.346226 0.000000 45 H 11.632314 9.326089 2.300797 10.309584 0.000000 46 H 8.412644 7.795471 4.762600 7.312931 4.292191 47 H 13.167650 11.193189 4.724827 11.460954 2.458079 48 H 10.446750 9.977036 6.318502 8.879636 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832790 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0784219640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0362384410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 813 241. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000288 -0.000001697 -0.000000463 2 9 0.000000088 -0.000000955 -0.000000289 3 9 0.000000050 0.000000795 -0.000000413 4 8 -0.000000302 0.000000732 0.000000395 5 7 -0.000000767 -0.000000147 0.000000738 6 7 -0.000000665 -0.000000578 -0.000000756 7 7 0.000000664 0.000000104 0.000001443 8 7 -0.000000218 -0.000000734 0.000002806 9 7 -0.000000098 0.000000833 0.000000478 10 6 0.000000093 0.000000239 -0.000000428 11 6 0.000000126 -0.000000259 -0.000000674 12 6 0.000000177 -0.000000805 0.000000474 13 6 0.000000033 0.000000346 0.000000609 14 6 0.000000085 0.000000704 -0.000001216 15 6 0.000000397 0.000000027 -0.000001350 16 6 0.000000125 -0.000000054 -0.000000848 17 6 -0.000000028 0.000000932 -0.000000097 18 6 0.000000130 -0.000000664 -0.000000633 19 6 -0.000000237 -0.000000202 -0.000000621 20 6 0.000000053 0.000001196 -0.000000231 21 6 -0.000000246 -0.000000238 0.000001649 22 6 -0.000000414 -0.000001187 -0.000000444 23 6 -0.000000135 0.000000365 0.000000201 24 6 0.000000083 -0.000000255 -0.000000227 25 6 0.000000197 -0.000000283 0.000002003 26 6 -0.000000077 -0.000000904 -0.000000452 27 6 -0.000000027 0.000000520 0.000000172 28 6 0.000000185 -0.000000238 -0.000000429 29 6 0.000000154 0.000000855 0.000000017 30 6 -0.000000135 0.000000206 0.000000289 31 6 0.000000157 0.000000765 0.000000373 32 1 -0.000000011 -0.000000608 -0.000001052 33 1 0.000000034 -0.000000584 0.000000696 34 1 0.000000021 -0.000001092 0.000000277 35 1 -0.000000079 0.000000840 -0.000001096 36 1 0.000000012 0.000000664 -0.000001412 37 1 0.000000049 0.000000263 -0.000001896 38 1 0.000000137 0.000000734 0.000000682 39 1 -0.000000045 0.000001424 -0.000000041 40 1 0.000000107 -0.000000564 -0.000000604 41 1 -0.000000047 0.000001713 -0.000000072 42 1 0.000000161 -0.000001252 0.000000906 43 1 0.000000057 -0.000001760 -0.000000533 44 1 -0.000000001 0.000000698 0.000002465 45 1 0.000000053 -0.000001096 -0.000000638 46 1 -0.000000130 0.000000659 -0.000000008 47 1 -0.000000040 -0.000000626 -0.000000254 48 1 -0.000000014 0.000001167 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002806 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000715 RMS 0.000000145 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 23 25 26 34 64 85 88 91 DE= 3.82D-11 DEPred=-5.59D-12 R=-6.83D+00 Trust test=-6.83D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00182 0.00233 0.00256 0.00363 0.00445 Eigenvalues --- 0.00533 0.01032 0.01193 0.01488 0.01593 Eigenvalues --- 0.01676 0.01794 0.01878 0.01979 0.02102 Eigenvalues --- 0.02139 0.02150 0.02167 0.02186 0.02189 Eigenvalues --- 0.02205 0.02213 0.02232 0.02237 0.02272 Eigenvalues --- 0.02273 0.02284 0.02338 0.02368 0.02459 Eigenvalues --- 0.02511 0.02846 0.03050 0.03862 0.04769 Eigenvalues --- 0.04815 0.05071 0.05225 0.05606 0.05655 Eigenvalues --- 0.05684 0.05772 0.06359 0.06833 0.07004 Eigenvalues --- 0.07670 0.08090 0.08253 0.09225 0.12243 Eigenvalues --- 0.13413 0.14066 0.15134 0.15610 0.15693 Eigenvalues --- 0.15857 0.15918 0.15979 0.15999 0.16004 Eigenvalues --- 0.16010 0.16022 0.16106 0.16264 0.16546 Eigenvalues --- 0.17037 0.18662 0.19796 0.21368 0.21873 Eigenvalues --- 0.22418 0.22646 0.22881 0.23428 0.23662 Eigenvalues --- 0.24021 0.24210 0.24515 0.24885 0.25061 Eigenvalues --- 0.25439 0.25812 0.26025 0.26771 0.27135 Eigenvalues --- 0.28142 0.28307 0.29677 0.30471 0.31155 Eigenvalues --- 0.32284 0.32702 0.33181 0.34001 0.34369 Eigenvalues --- 0.34486 0.34619 0.34796 0.34849 0.35200 Eigenvalues --- 0.35292 0.35414 0.35488 0.35527 0.35634 Eigenvalues --- 0.35645 0.35710 0.36028 0.36162 0.36232 Eigenvalues --- 0.36433 0.38340 0.41263 0.41976 0.42242 Eigenvalues --- 0.42629 0.43082 0.44302 0.45822 0.46031 Eigenvalues --- 0.46436 0.46886 0.47067 0.47415 0.47470 Eigenvalues --- 0.47885 0.48891 0.48942 0.49897 0.51100 Eigenvalues --- 0.52720 0.53383 0.54890 0.55964 0.60637 Eigenvalues --- 0.62234 0.64924 1.27442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.28139806D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82124235D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30169 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09643 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90990 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09243 A78 2.09085 -0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 0.00000 0.00000 -0.00000 -0.00000 2.09483 A82 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00001 0.00001 0.00690 D2 -3.13832 0.00000 0.00000 0.00001 0.00001 -3.13831 D3 -0.00598 -0.00000 0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.82730 0.00000 0.00000 0.00001 0.00001 -2.82729 D6 -0.74198 0.00000 0.00000 0.00001 0.00001 -0.74197 D7 1.37385 -0.00000 0.00000 0.00001 0.00001 1.37386 D8 3.03543 -0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 -0.00000 0.00000 -0.00000 -0.00000 0.01182 D10 -1.03351 -0.00000 0.00000 -0.00001 -0.00001 -1.03352 D11 1.04953 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0.00000 0.00000 0.00000 3.13915 D30 -0.90220 0.00000 0.00000 -0.00000 -0.00000 -0.90220 D31 1.26400 -0.00000 0.00000 -0.00000 -0.00000 1.26400 D32 -2.97265 -0.00000 0.00000 -0.00000 -0.00000 -2.97265 D33 -2.97259 -0.00000 0.00000 -0.00000 -0.00000 -2.97260 D34 -0.80639 -0.00000 0.00000 -0.00001 -0.00001 -0.80640 D35 1.24014 -0.00000 0.00000 -0.00000 -0.00000 1.24014 D36 1.19359 0.00000 0.00000 -0.00000 -0.00000 1.19359 D37 -2.92340 0.00000 0.00000 -0.00000 -0.00000 -2.92340 D38 -0.87686 0.00000 0.00000 -0.00000 -0.00000 -0.87687 D39 1.23723 0.00000 0.00000 0.00000 0.00000 1.23723 D40 -0.84653 0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 0.00000 0.00000 0.00000 0.00000 1.20763 D44 -0.89840 -0.00000 0.00000 0.00000 0.00000 -0.89840 D45 -0.88317 0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96694 0.00000 0.00000 0.00000 0.00000 -2.96693 D47 1.21022 -0.00000 0.00000 0.00000 0.00000 1.21022 D48 -3.05756 0.00000 0.00000 -0.00000 -0.00000 -3.05756 D49 0.08104 0.00000 0.00000 -0.00000 -0.00000 0.08103 D50 1.16397 -0.00000 0.00000 -0.00001 -0.00001 1.16396 D51 -1.98062 -0.00000 0.00000 -0.00001 -0.00001 -1.98063 D52 -0.95431 0.00000 0.00000 -0.00001 -0.00001 -0.95432 D53 2.18428 0.00000 0.00000 -0.00000 -0.00000 2.18428 D54 1.11754 -0.00000 0.00000 -0.00001 -0.00001 1.11753 D55 -0.98367 -0.00000 0.00000 -0.00001 -0.00001 -0.98368 D56 -3.07385 -0.00000 0.00000 -0.00001 -0.00001 -3.07386 D57 -1.06752 0.00000 0.00000 -0.00001 -0.00001 -1.06752 D58 3.11446 0.00000 0.00000 -0.00001 -0.00001 3.11445 D59 1.02428 0.00000 0.00000 -0.00001 -0.00001 1.02427 D60 -3.12308 -0.00000 0.00000 -0.00001 -0.00001 -3.12309 D61 1.05889 -0.00000 0.00000 -0.00001 -0.00001 1.05889 D62 -1.03128 -0.00000 0.00000 -0.00001 -0.00001 -1.03129 D63 1.92801 -0.00000 0.00000 -0.00005 -0.00005 1.92796 D64 -1.21763 -0.00000 0.00000 -0.00005 -0.00005 -1.21767 D65 -2.17879 -0.00000 0.00000 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-0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00424 0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12280 0.00000 0.00000 -0.00000 -0.00000 -3.12281 D87 3.13061 0.00000 0.00000 0.00001 0.00001 3.13062 D88 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D89 -2.93451 -0.00000 0.00000 -0.00003 -0.00003 -2.93454 D90 0.20897 -0.00000 0.00000 -0.00003 -0.00003 0.20894 D91 0.22284 -0.00000 0.00000 -0.00003 -0.00003 0.22281 D92 -2.91686 -0.00000 0.00000 -0.00004 -0.00004 -2.91690 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 0.00000 -0.00001 -0.00001 0.02638 D103 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01006 D104 -3.11709 -0.00000 0.00000 -0.00001 -0.00001 -3.11710 D105 3.13141 0.00000 0.00000 0.00001 0.00001 3.13142 D106 -0.00902 -0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.325121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749453 -1.719676 2.594770 2 9 0 -3.548504 -0.954859 1.778521 3 9 0 -6.994529 -0.945085 -1.383006 4 8 0 -0.814693 0.222604 -1.278020 5 7 0 -2.097965 2.014385 0.698591 6 7 0 1.549816 -1.063088 0.252813 7 7 0 -1.832696 2.723079 -0.422898 8 7 0 -3.638153 3.568438 0.633408 9 7 0 8.612165 1.019647 -1.665194 10 6 0 -1.509665 -0.228779 -0.144025 11 6 0 -0.881540 -1.592043 0.276923 12 6 0 -1.347343 0.810984 0.992401 13 6 0 -2.997373 -0.431835 -0.467395 14 6 0 -0.813219 -2.562890 -0.906248 15 6 0 0.483073 -1.423724 0.893564 16 6 0 -3.942578 -0.781214 0.494752 17 6 0 -3.470306 -0.266408 -1.769011 18 6 0 2.649743 -0.992345 1.080794 19 6 0 -5.287163 -0.959108 0.221174 20 6 0 -4.810817 -0.435674 -2.096709 21 6 0 -3.181672 2.524954 1.303420 22 6 0 2.404303 -1.311057 2.387673 23 6 0 -5.698475 -0.778915 -1.090282 24 6 0 3.943163 -0.575760 0.505415 25 6 0 -2.782872 3.642506 -0.414562 26 6 0 5.141584 -0.713957 1.215405 27 6 0 3.975172 -0.026261 -0.781545 28 6 0 6.343825 -0.303485 0.662331 29 6 0 5.172813 0.385601 -1.344648 30 6 0 6.363295 0.250361 -0.622612 31 6 0 7.607167 0.675793 -1.200147 32 1 0 -1.539507 -2.010873 1.044084 33 1 0 -0.290335 1.069783 1.080951 34 1 0 -1.705029 0.422715 1.945139 35 1 0 -0.146058 -2.170466 -1.674235 36 1 0 -1.805637 -2.709195 -1.339321 37 1 0 -0.434455 -3.531929 -0.572759 38 1 0 -0.993026 1.173799 -1.371694 39 1 0 -2.753566 -0.004764 -2.537702 40 1 0 -5.985366 -1.226445 1.003847 41 1 0 -5.166832 -0.304924 -3.111214 42 1 0 -3.589807 2.111624 2.214400 43 1 0 3.087501 -1.316001 3.223796 44 1 0 -2.853499 4.391705 -1.189540 45 1 0 5.144374 -1.157871 2.205025 46 1 0 3.046711 0.073297 -1.331490 47 1 0 7.268798 -0.414881 1.216627 48 1 0 5.191325 0.813052 -2.340794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441131 0.000000 3 F 8.740249 4.676584 0.000000 4 O 4.606247 4.266448 6.290063 0.000000 5 N 5.064237 3.476596 6.088337 2.960449 0.000000 6 N 2.560557 5.322815 8.700325 3.096346 4.793314 7 N 5.959185 4.617084 6.404823 2.831949 1.352904 8 N 7.145780 4.666854 5.975205 4.777037 2.188951 9 N 9.352722 12.792173 15.732409 9.468412 11.012895 10 C 3.850634 2.894864 5.668501 1.404521 2.467364 11 C 2.837049 3.126259 6.367303 2.390661 3.829337 12 C 3.656280 2.929384 6.373150 2.405144 1.448424 13 C 5.007404 2.370957 4.132677 2.418573 2.855250 14 C 3.925568 4.156385 6.407276 2.810194 5.017721 15 C 1.747183 4.154106 7.831118 3.018339 4.303529 16 C 5.225509 1.354072 3.587092 3.732832 3.355521 17 C 6.241870 3.614563 3.609674 2.744537 3.629656 18 C 2.536185 6.237507 9.954121 4.363763 5.632693 19 C 6.530939 2.334156 2.342795 4.862820 4.386409 20 C 7.387506 4.108576 2.353183 4.131899 4.601746 21 C 5.927750 3.531201 5.813427 4.191329 1.341984 22 C 1.717087 5.994485 10.133607 5.113840 5.846535 23 C 7.486015 3.589340 1.339051 4.988948 4.895535 24 C 3.984185 7.608520 11.105658 5.143464 6.575818 25 C 7.091291 5.150881 6.302534 4.039185 2.087818 26 C 4.712211 8.711644 12.413315 6.524688 7.753838 27 C 4.967134 8.001370 11.024533 4.821953 6.575563 28 C 6.085796 9.976389 13.509506 7.435464 8.754293 29 C 6.286280 9.360148 12.239951 5.990095 7.726057 30 C 6.763713 10.269457 13.432750 7.207902 8.743585 31 C 8.195603 11.661067 14.692522 8.434404 9.979309 32 H 2.780064 2.385504 6.064977 3.302415 4.078473 33 H 3.339744 3.898903 7.421388 2.560745 2.075090 34 H 3.322099 2.307351 6.397361 3.349850 2.059537 35 H 4.385151 4.997585 6.963327 2.516116 5.191649 36 H 4.794236 3.979474 5.480748 3.095346 5.152742 37 H 3.836553 4.676228 7.098087 3.839075 5.928339 38 H 5.209728 4.580994 6.364577 0.972290 2.492700 39 H 6.446265 4.490478 4.494808 2.323300 3.870449 40 H 6.937731 2.571416 2.606653 5.834597 5.070311 41 H 8.340396 5.191427 2.595570 4.751841 5.414033 42 H 5.801097 3.097582 5.820389 4.844240 2.129021 43 H 2.454607 6.801161 11.090876 6.153111 6.660119 44 H 8.040600 6.154524 6.757728 4.641763 3.128501 45 H 4.447792 8.705701 12.659866 7.039020 8.048852 46 H 4.889546 7.363839 10.092881 3.864659 5.861462 47 H 6.789965 10.845336 14.507988 8.483660 9.690508 48 H 7.106668 9.822366 12.349229 6.127836 7.988417 6 7 8 9 10 6 N 0.000000 7 N 5.121819 0.000000 8 N 6.964976 2.256122 0.000000 9 N 7.608765 10.655519 12.722035 0.000000 10 C 3.195931 2.982547 4.421959 10.311351 0.000000 11 C 2.488346 4.473781 5.861446 10.036094 1.558918 12 C 3.528834 2.427909 3.602809 10.310099 1.548844 13 C 4.646946 3.363322 4.198160 11.761075 1.535929 14 C 3.029317 5.405037 6.924158 10.111796 2.552272 15 C 1.295592 4.928674 6.478724 8.865632 2.544698 16 C 5.504942 4.192106 4.362495 12.865848 2.575323 17 C 5.470292 3.664809 4.528337 12.151165 2.546785 18 C 1.378549 6.013129 7.780651 6.865787 4.402714 19 C 6.837843 5.089860 4.836098 14.165634 3.864744 20 C 6.809666 4.652803 4.986140 13.508538 3.841014 21 C 6.030323 2.199810 1.321419 12.254518 3.531820 22 C 2.312847 6.490432 7.962297 7.771451 4.785390 23 C 7.377152 5.258669 5.110333 14.434671 4.329455 24 C 2.455485 6.715999 8.641012 5.390403 5.502317 25 C 6.431189 1.322215 1.354708 11.759691 4.084250 26 C 3.734872 7.945931 9.785775 4.831994 6.806067 27 C 2.833242 6.435746 8.537369 4.834921 5.525476 28 C 4.871060 8.785972 10.706657 3.509047 7.895131 29 C 4.216241 7.442484 9.574772 3.511966 6.817218 30 C 5.065679 8.563206 10.612077 2.595417 7.902033 31 C 6.467326 9.690537 11.755277 1.159536 9.222270 32 H 3.326909 4.964705 5.975088 10.935295 2.142043 33 H 2.936172 2.715479 4.201363 9.316562 2.161850 34 H 3.957978 3.303872 3.918313 10.946931 2.197092 35 H 2.795673 5.325164 7.103165 9.321125 2.823316 36 H 4.062465 5.509098 6.830698 11.069826 2.769258 37 H 3.273237 6.411136 7.882495 10.185852 3.500098 38 H 3.756159 2.001382 4.092851 9.610910 1.934247 39 H 5.236995 3.572328 4.858622 11.445109 2.706874 40 H 7.574279 5.905846 5.351405 15.008552 4.727034 41 H 7.550156 5.245218 5.600177 13.917838 4.710083 42 H 6.351562 3.227485 2.150390 12.850361 3.920032 43 H 3.354874 7.336271 8.706449 7.738177 5.801569 44 H 7.157117 2.100975 2.148626 11.960705 4.924213 45 H 4.091572 8.405192 10.096570 5.634337 7.117406 46 H 2.458064 5.626321 7.795142 5.655194 4.718250 47 H 5.835741 9.765860 11.626201 3.488179 8.885236 48 H 4.848432 7.527510 9.715848 3.493030 7.128427 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506900 2.890348 3.866466 2.493471 0.000000 16 C 3.174090 3.085124 1.393272 3.863944 4.489796 17 C 3.555961 3.645976 1.394717 3.616393 4.904885 18 C 3.670941 4.385945 5.882260 4.290344 2.217115 19 C 4.451205 4.387505 2.448527 4.884606 5.827831 20 C 4.733977 4.805456 2.437880 4.682204 6.159810 21 C 4.826383 2.529662 3.451428 6.031448 5.402814 22 C 3.915480 4.530418 6.172726 4.771734 2.436427 23 C 5.072798 5.079142 2.793636 5.204052 6.524029 24 C 4.935868 5.490871 7.009858 5.344590 3.583562 25 C 5.611927 3.472435 4.080326 6.529030 6.168004 26 C 6.158718 6.669434 8.315890 6.586322 4.723247 27 C 5.211495 5.672481 6.991392 5.420214 4.117480 28 C 7.349478 7.778500 9.410140 7.667374 5.971333 29 C 6.572348 6.939394 8.257706 6.687179 5.502445 30 C 7.529360 7.897880 9.386778 7.713442 6.299076 31 C 8.909712 9.220022 10.687377 9.026535 7.716496 32 H 1.094018 2.828864 2.627414 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173570 2.617413 34 H 2.742322 1.089220 2.867181 4.223691 3.050072 35 H 2.163913 4.176490 3.550957 1.090368 2.747184 36 H 2.171226 4.247189 2.714195 1.092635 3.446216 37 H 2.164487 4.705740 4.023709 1.092572 2.726993 38 H 3.221839 2.417875 2.722724 3.769855 3.749318 39 H 3.734441 3.886455 2.127910 3.601471 4.925735 40 H 5.168280 5.065817 3.424042 5.673241 6.472387 41 H 5.612475 5.716065 3.422344 5.377196 7.015083 42 H 4.980530 2.865936 3.743286 6.268889 5.552625 43 H 4.951116 5.401022 7.171634 5.816151 3.496374 44 H 6.468723 4.455439 4.879419 7.253233 7.020773 45 H 6.341745 6.891244 8.599826 6.866368 4.849570 46 H 4.559770 5.025173 6.126399 4.693545 3.710009 47 H 8.288352 8.705798 10.403389 8.627835 6.867910 48 H 7.036805 7.339236 8.492005 7.036295 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789947 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487645 4.161111 6.813689 4.212249 4.793778 22 C 6.644305 7.271887 1.367388 7.998515 8.540137 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888424 7.760685 1.475648 9.242655 9.133610 25 C 4.662732 4.193651 7.295974 5.277357 4.855279 26 C 9.112950 9.125332 2.510954 10.478901 10.492751 27 C 8.055412 7.514513 2.481610 9.363040 8.893306 28 C 10.298855 10.110884 3.780990 11.657802 11.491554 29 C 9.372044 8.678059 3.761301 10.661667 10.045544 30 C 10.417470 9.913678 4.270408 11.743423 11.291785 31 C 11.764020 11.132015 5.706262 13.075046 12.499821 32 H 2.754738 3.832055 4.311445 3.978482 4.800761 33 H 4.136267 4.474362 3.591160 5.461128 5.727014 34 H 2.925695 4.169652 4.659777 4.208702 5.169070 35 H 4.587820 3.832107 4.098128 5.611678 4.994794 36 H 3.412836 2.987133 5.353031 4.197496 3.843650 37 H 4.583988 4.616388 4.323888 5.549641 5.573308 38 H 4.000694 2.892918 4.896595 5.052340 4.206136 39 H 3.348493 1.083080 6.577582 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163606 8.896310 3.398124 1.083080 42 H 3.383806 4.640785 7.060572 4.035265 5.154149 43 H 7.560138 8.308706 2.211073 8.903826 9.563795 44 H 5.548155 4.734370 8.026711 6.045167 5.287498 45 H 9.254167 9.528923 2.741254 10.620364 10.868869 46 H 7.274305 6.540515 2.666888 8.539911 7.911091 47 H 11.240564 11.147396 4.656993 12.607113 12.525803 48 H 9.695886 8.747344 4.628862 10.931741 10.082745 21 22 23 24 25 21 C 0.000000 22 C 6.862485 0.000000 23 C 4.793710 8.833705 0.000000 24 C 7.811178 2.540009 9.774901 0.000000 25 C 2.087925 7.700460 5.339129 7.992476 0.000000 26 C 8.931679 3.037013 11.082747 1.399785 9.188719 27 C 7.878845 3.763279 9.707793 1.399728 7.698421 28 C 9.957217 4.417221 12.178451 2.421144 10.001357 29 C 9.021448 4.947071 10.936438 2.420534 8.646699 30 C 9.999489 5.212817 12.114637 2.794989 9.757167 31 C 11.228815 6.624939 13.385378 4.230869 10.833810 32 H 4.830909 4.224761 4.834279 5.692923 5.969447 33 H 3.244510 3.825832 6.113912 4.578379 3.881779 34 H 2.647959 4.482009 5.158033 5.913698 4.134851 35 H 6.334694 4.872578 5.753846 4.900580 6.506167 36 H 6.022779 5.793864 4.352262 6.403381 6.492632 37 H 6.910361 4.664223 5.962954 5.391190 7.550670 38 H 3.711069 5.643509 5.102306 5.563313 3.195961 39 H 4.619196 7.250471 3.371472 7.377857 4.220328 40 H 4.692914 8.503451 2.160548 9.962305 5.997878 41 H 5.606966 9.411278 2.142773 9.805374 5.342041 42 H 1.080417 6.904645 4.870587 8.178526 3.147410 43 H 7.598902 1.079762 9.802709 2.944437 8.502101 44 H 3.131663 8.541805 5.902461 8.587386 1.080221 45 H 9.148723 2.750421 11.338872 2.161119 9.630529 46 H 7.193478 4.020111 8.789921 2.144556 6.896669 47 H 10.856450 5.083089 13.175907 3.404638 10.961717 48 H 9.290748 5.885383 11.076366 3.404059 8.677788 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807959 6.138671 8.075136 7.516938 8.387213 33 H 5.718876 4.781711 6.787723 6.016446 6.916963 34 H 6.978584 6.316729 8.182727 7.624223 8.468820 35 H 6.199241 4.730650 7.145890 5.910371 7.024101 36 H 7.666255 6.397421 8.729707 7.633908 8.718033 37 H 6.498516 5.637208 7.608770 6.883626 7.779307 38 H 6.920270 5.145038 7.755579 6.216072 7.451800 39 H 8.770527 6.954169 9.648418 8.025163 9.319325 40 H 11.140755 10.190211 12.368405 11.516036 12.542558 41 H 11.187063 9.438287 12.113417 10.512176 11.808697 42 H 9.231419 8.412797 10.340151 9.614026 10.515569 43 H 2.935191 4.300482 4.264967 5.302325 5.289534 44 H 9.786363 8.143441 10.491187 8.971879 10.120348 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229773 3.324490 0.000000 34 H 9.832287 2.600316 1.779572 0.000000 35 H 8.272753 3.058828 4.255711 4.717503 0.000000 36 H 10.003919 2.497819 4.736511 4.539455 1.776682 37 H 9.097595 2.479705 4.891962 4.857301 1.774825 38 H 8.616308 4.034446 2.553441 3.474544 3.463090 39 H 10.468858 4.281076 4.507418 4.623638 3.497847 40 H 13.900830 4.514711 6.141009 4.682632 6.493136 41 H 12.953341 5.773583 6.576040 6.170919 5.545569 42 H 11.793768 4.750616 3.640969 2.545055 6.731804 43 H 6.630678 5.161704 4.657631 5.256086 5.930996 44 H 11.101065 6.907145 4.770755 5.186336 7.115283 45 H 4.585070 6.837372 5.980137 7.034210 6.637972 46 H 4.601958 5.569606 4.236594 5.782510 3.917361 47 H 2.672987 8.953390 7.704747 9.042227 8.149801 48 H 2.675109 8.045872 6.467059 8.129040 6.150881 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805640 0.000000 39 H 3.106225 4.656197 2.418282 0.000000 40 H 5.015887 6.213981 6.027257 4.947688 0.000000 41 H 4.496416 6.265198 4.757437 2.498573 4.295687 42 H 6.249199 7.040895 4.525800 5.268859 4.283322 43 H 6.834166 5.632792 6.630862 8.308566 9.340938 44 H 7.179361 8.307597 3.721487 4.599616 6.795819 45 H 7.954347 6.669001 7.476448 9.284426 11.194581 46 H 5.593532 5.068712 4.187146 5.924884 9.419211 47 H 9.702686 8.500471 8.802332 10.710320 13.280693 48 H 7.897256 7.324904 6.270207 7.989298 11.843336 41 42 43 44 45 41 H 0.000000 42 H 6.057134 0.000000 43 H 10.454121 7.573238 0.000000 44 H 5.576976 4.162659 9.346172 0.000000 45 H 11.632321 9.326071 2.300788 10.309551 0.000000 46 H 8.412655 7.795607 4.762609 7.313089 4.292191 47 H 13.167658 11.193216 4.724827 11.460969 2.458078 48 H 10.446762 9.977193 6.318513 8.879828 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832809 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779427691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357592318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2281 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1407 428. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 -0.000001428 -0.000001034 2 9 -0.000000044 -0.000001011 -0.000000462 3 9 -0.000000080 0.000000709 -0.000000380 4 8 0.000000052 0.000000633 0.000000088 5 7 0.000000160 -0.000000353 0.000001486 6 7 0.000000160 -0.000000001 -0.000000473 7 7 -0.000000257 0.000000262 0.000001522 8 7 0.000000220 -0.000000278 0.000001807 9 7 0.000000011 0.000000957 0.000000519 10 6 -0.000000053 -0.000000044 0.000000061 11 6 -0.000000013 -0.000000187 -0.000000783 12 6 -0.000000011 -0.000000427 0.000000515 13 6 0.000000007 0.000000207 -0.000000448 14 6 -0.000000033 0.000000427 -0.000001348 15 6 -0.000000059 -0.000000636 -0.000000609 16 6 -0.000000056 -0.000000380 -0.000000154 17 6 0.000000005 0.000000949 -0.000000016 18 6 -0.000000051 -0.000000616 -0.000000526 19 6 0.000000034 -0.000000109 -0.000000353 20 6 -0.000000070 0.000001102 -0.000000096 21 6 0.000000027 -0.000001036 0.000001481 22 6 0.000000181 -0.000001318 -0.000000723 23 6 0.000000108 0.000000654 -0.000000401 24 6 -0.000000032 -0.000000275 -0.000000347 25 6 -0.000000118 0.000000503 0.000002036 26 6 0.000000047 -0.000000678 -0.000000387 27 6 0.000000000 0.000000447 -0.000000006 28 6 0.000000009 -0.000000393 -0.000000098 29 6 -0.000000104 0.000000729 0.000000213 30 6 -0.000000019 0.000000348 0.000000109 31 6 -0.000000044 0.000000610 0.000000292 32 1 0.000000055 -0.000000577 -0.000001057 33 1 0.000000043 -0.000000595 0.000000662 34 1 0.000000019 -0.000001075 0.000000328 35 1 -0.000000012 0.000000915 -0.000001136 36 1 -0.000000028 0.000000744 -0.000001397 37 1 -0.000000025 0.000000330 -0.000001868 38 1 -0.000000096 0.000000728 0.000000722 39 1 0.000000023 0.000001355 0.000000131 40 1 -0.000000008 -0.000000558 -0.000000515 41 1 -0.000000031 0.000001664 -0.000000035 42 1 0.000000004 -0.000001217 0.000001349 43 1 0.000000064 -0.000001778 -0.000000733 44 1 -0.000000010 0.000000608 0.000002495 45 1 0.000000017 -0.000001276 -0.000000656 46 1 0.000000036 0.000000736 0.000000067 47 1 0.000000027 -0.000000694 -0.000000276 48 1 -0.000000026 0.000001322 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002495 RMS 0.000000707 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 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 25 26 34 64 72 83 85 88 92 DE= 1.82D-12 DEPred=-4.33D-11 R=-4.21D-02 Trust test=-4.21D-02 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00196 0.00219 0.00277 0.00377 0.00478 Eigenvalues --- 0.00557 0.01029 0.01092 0.01448 0.01577 Eigenvalues --- 0.01689 0.01777 0.01859 0.01982 0.02088 Eigenvalues --- 0.02115 0.02150 0.02167 0.02181 0.02190 Eigenvalues --- 0.02203 0.02214 0.02227 0.02237 0.02271 Eigenvalues --- 0.02274 0.02284 0.02341 0.02371 0.02434 Eigenvalues --- 0.02508 0.02876 0.03155 0.03860 0.04750 Eigenvalues --- 0.04829 0.05073 0.05250 0.05582 0.05662 Eigenvalues --- 0.05682 0.05844 0.06331 0.06518 0.07289 Eigenvalues --- 0.07996 0.08103 0.08981 0.09219 0.12247 Eigenvalues --- 0.12900 0.14073 0.14966 0.15361 0.15697 Eigenvalues --- 0.15870 0.15937 0.15988 0.15997 0.16003 Eigenvalues --- 0.16023 0.16024 0.16108 0.16238 0.16575 Eigenvalues --- 0.16906 0.18483 0.19722 0.21062 0.21897 Eigenvalues --- 0.22465 0.22720 0.22803 0.23317 0.23611 Eigenvalues --- 0.24047 0.24154 0.24529 0.24864 0.25146 Eigenvalues --- 0.25423 0.25812 0.26094 0.26643 0.27167 Eigenvalues --- 0.27814 0.28539 0.29625 0.30968 0.31376 Eigenvalues --- 0.31804 0.32283 0.33044 0.34021 0.34367 Eigenvalues --- 0.34500 0.34608 0.34786 0.34849 0.34974 Eigenvalues --- 0.35257 0.35386 0.35488 0.35524 0.35578 Eigenvalues --- 0.35637 0.35654 0.35894 0.36167 0.36318 Eigenvalues --- 0.36938 0.38515 0.41149 0.41613 0.42439 Eigenvalues --- 0.42828 0.43114 0.44221 0.45725 0.46011 Eigenvalues --- 0.46115 0.46560 0.47056 0.47463 0.47568 Eigenvalues --- 0.47888 0.49064 0.49342 0.50229 0.51027 Eigenvalues --- 0.52655 0.53426 0.54663 0.56015 0.60498 Eigenvalues --- 0.61968 0.64491 1.27603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.21630397D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47931 0.52069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 0.00000 -0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 0.00000 -0.00000 1.85648 A18 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 0.00000 -0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 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-3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.992866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719708 2.594769 2 9 0 -3.548503 -0.954833 1.778530 3 9 0 -6.994533 -0.945075 -1.382992 4 8 0 -0.814692 0.222582 -1.278030 5 7 0 -2.097947 2.014387 0.698572 6 7 0 1.549810 -1.063091 0.252817 7 7 0 -1.832677 2.723071 -0.422923 8 7 0 -3.638127 3.568446 0.633381 9 7 0 8.612146 1.019700 -1.665178 10 6 0 -1.509662 -0.228788 -0.144028 11 6 0 -0.881545 -1.592052 0.276929 12 6 0 -1.347332 0.810984 0.992389 13 6 0 -2.997373 -0.431838 -0.467393 14 6 0 -0.813230 -2.562909 -0.906233 15 6 0 0.483071 -1.423736 0.893568 16 6 0 -3.942579 -0.781200 0.494759 17 6 0 -3.470306 -0.266424 -1.769010 18 6 0 2.649740 -0.992357 1.080795 19 6 0 -5.287165 -0.959090 0.221186 20 6 0 -4.810819 -0.435686 -2.096705 21 6 0 -3.181651 2.524965 1.303400 22 6 0 2.404306 -1.311085 2.387671 23 6 0 -5.698477 -0.778909 -1.090272 24 6 0 3.943156 -0.575760 0.505418 25 6 0 -2.782848 3.642503 -0.414592 26 6 0 5.141585 -0.713998 1.215387 27 6 0 3.975156 -0.026208 -0.781520 28 6 0 6.343823 -0.303513 0.662317 29 6 0 5.172793 0.385668 -1.344620 30 6 0 6.363283 0.250388 -0.622602 31 6 0 7.607151 0.675834 -1.200134 32 1 0 -1.539513 -2.010872 1.044095 33 1 0 -0.290321 1.069778 1.080934 34 1 0 -1.705016 0.422724 1.945131 35 1 0 -0.146068 -2.170495 -1.674224 36 1 0 -1.805649 -2.709212 -1.339304 37 1 0 -0.434472 -3.531948 -0.572736 38 1 0 -0.993021 1.173776 -1.371712 39 1 0 -2.753565 -0.004793 -2.537705 40 1 0 -5.985368 -1.226413 1.003863 41 1 0 -5.166835 -0.304945 -3.111210 42 1 0 -3.589786 2.111643 2.214383 43 1 0 3.087507 -1.316035 3.223792 44 1 0 -2.853473 4.391697 -1.189575 45 1 0 5.144382 -1.157955 2.204988 46 1 0 3.046689 0.073380 -1.331450 47 1 0 7.268802 -0.414941 1.216597 48 1 0 5.191298 0.813160 -2.340748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441142 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606259 4.266449 6.290061 0.000000 5 N 5.064261 3.476591 6.088340 2.960450 0.000000 6 N 2.560557 5.322811 8.700322 3.096339 4.793297 7 N 5.959208 4.617080 6.404825 2.831951 1.352905 8 N 7.145804 4.666846 5.975206 4.777038 2.188951 9 N 9.352721 12.792158 15.732400 9.468398 11.012848 10 C 3.850646 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126263 6.367302 2.390661 3.829336 12 C 3.656302 2.929382 6.373151 2.405145 1.448424 13 C 5.007413 2.370957 4.132677 2.418572 2.855251 14 C 3.925557 4.156390 6.407276 2.810194 5.017722 15 C 1.747183 4.154108 7.831117 3.018341 4.303529 16 C 5.225518 1.354072 3.587092 3.732832 3.355520 17 C 6.241876 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237504 9.954119 4.363762 5.632684 19 C 6.530945 2.334156 2.342795 4.862819 4.386408 20 C 7.387510 4.108576 2.353183 4.131897 4.601750 21 C 5.927773 3.531192 5.813428 4.191329 1.341984 22 C 1.717087 5.994489 10.133609 5.113848 5.846546 23 C 7.486019 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608513 11.105653 5.143458 6.575797 25 C 7.091315 5.150874 6.302536 4.039186 2.087819 26 C 4.712211 8.711645 12.413312 6.524687 7.753838 27 C 4.967132 8.001352 11.024525 4.821935 6.575506 28 C 6.085796 9.976385 13.509502 7.435460 8.754282 29 C 6.286278 9.360128 12.239941 5.990076 7.725996 30 C 6.763712 10.269445 13.432742 7.207890 8.743546 31 C 8.195602 11.661052 14.692514 8.434391 9.979266 32 H 2.780063 2.385509 6.064975 3.302415 4.078473 33 H 3.339771 3.898902 7.421389 2.560745 2.075090 34 H 3.322121 2.307349 6.397364 3.349850 2.059538 35 H 4.385142 4.997590 6.963328 2.516117 5.191650 36 H 4.794227 3.979481 5.480748 3.095346 5.152743 37 H 3.836534 4.676234 7.098086 3.839075 5.928339 38 H 5.209746 4.580992 6.364574 0.972290 2.492702 39 H 6.446270 4.490478 4.494808 2.323297 3.870454 40 H 6.937737 2.571416 2.606653 5.834596 5.070309 41 H 8.340400 5.191427 2.595570 4.751840 5.414039 42 H 5.801119 3.097571 5.820390 4.844239 2.129020 43 H 2.454607 6.801167 11.090879 6.153121 6.660133 44 H 8.040625 6.154518 6.757730 4.641764 3.128502 45 H 4.447793 8.705709 12.659865 7.039024 8.048874 46 H 4.889544 7.363814 10.092870 3.864631 5.861380 47 H 6.789966 10.845337 14.507985 8.483659 9.690509 48 H 7.106666 9.822340 12.349217 6.127811 7.988335 6 7 8 9 10 6 N 0.000000 7 N 5.121803 0.000000 8 N 6.964960 2.256122 0.000000 9 N 7.608766 10.655468 12.721977 0.000000 10 C 3.195922 2.982548 4.421959 10.311335 0.000000 11 C 2.488346 4.473782 5.861446 10.036095 1.558918 12 C 3.528817 2.427909 3.602809 10.310064 1.548844 13 C 4.646940 3.363323 4.198160 11.761062 1.535929 14 C 3.029325 5.405038 6.924159 10.111815 2.552272 15 C 1.295592 4.928675 6.478723 8.865632 2.544698 16 C 5.504937 4.192104 4.362491 12.865834 2.575323 17 C 5.470286 3.664814 4.528342 12.151155 2.546784 18 C 1.378549 6.013121 7.780641 6.865787 4.402710 19 C 6.837839 5.089860 4.836095 14.165622 3.864744 20 C 6.809662 4.652807 4.986145 13.508529 3.841014 21 C 6.030306 2.199810 1.321419 12.254466 3.531820 22 C 2.312848 6.490444 7.962308 7.771450 4.785395 23 C 7.377148 5.258672 5.110335 14.434661 4.329455 24 C 2.455485 6.715977 8.640989 5.390403 5.502309 25 C 6.431173 1.322215 1.354708 11.759633 4.084251 26 C 3.734870 7.945931 9.785776 4.831994 6.806065 27 C 2.833245 6.435685 8.537304 4.834921 5.525456 28 C 4.871058 8.785961 10.706645 3.509047 7.895126 29 C 4.216244 7.442418 9.574700 3.511966 6.817198 30 C 5.065679 8.563165 10.612032 2.595417 7.902019 31 C 6.467326 9.690490 11.755223 1.159536 9.222255 32 H 3.326909 4.964705 5.975086 10.935297 2.142043 33 H 2.936152 2.715478 4.201363 9.316521 2.161850 34 H 3.957962 3.303872 3.918313 10.946897 2.197092 35 H 2.795681 5.325166 7.103166 9.321145 2.823316 36 H 4.062471 5.509100 6.830699 11.069844 2.769259 37 H 3.273250 6.411137 7.882495 10.185884 3.500098 38 H 3.756150 2.001384 4.092851 9.610885 1.934247 39 H 5.236988 3.572335 4.858629 11.445099 2.706873 40 H 7.574276 5.905843 5.351399 15.008539 4.727034 41 H 7.550151 5.245224 5.600185 13.917831 4.710083 42 H 6.351546 3.227485 2.150390 12.850311 3.920030 43 H 3.354874 7.336287 8.706465 7.738173 5.801575 44 H 7.157102 2.100975 2.148626 11.960644 4.924214 45 H 4.091567 8.405214 10.096598 5.634337 7.117410 46 H 2.458071 5.626232 7.795051 5.655194 4.718221 47 H 5.835738 9.765862 11.626204 3.488179 8.885234 48 H 4.848436 7.527419 9.715750 3.493030 7.128401 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529467 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506900 2.890348 3.866466 2.493470 0.000000 16 C 3.174092 3.085124 1.393272 3.863947 4.489796 17 C 3.555959 3.645978 1.394717 3.616391 4.904884 18 C 3.670941 4.385936 5.882257 4.290347 2.217115 19 C 4.451206 4.387505 2.448527 4.884609 5.827831 20 C 4.733975 4.805458 2.437880 4.682202 6.159808 21 C 4.826381 2.529662 3.451427 6.031447 5.402813 22 C 3.915480 4.530427 6.172730 4.771730 2.436427 23 C 5.072798 5.079144 2.793636 5.204052 6.524029 24 C 4.935869 5.490853 7.009851 5.344598 3.583562 25 C 5.611927 3.472435 4.080327 6.529031 6.168005 26 C 6.158715 6.669433 8.315888 6.586316 4.723245 27 C 5.211499 5.672435 6.991378 5.420243 4.117482 28 C 7.349476 7.778490 9.410136 7.667374 5.971331 29 C 6.572351 6.939346 8.257690 6.687208 5.502447 30 C 7.529361 7.897850 9.386767 7.713457 6.299076 31 C 8.909713 9.219989 10.687365 9.026553 7.716496 32 H 1.094018 2.828865 2.627413 2.153140 2.111452 33 H 2.842764 1.091827 3.461256 4.173569 2.617413 34 H 2.742320 1.089220 2.867182 4.223691 3.050069 35 H 2.163913 4.176490 3.550958 1.090368 2.747183 36 H 2.171227 4.247190 2.714196 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726993 38 H 3.221840 2.417876 2.722722 3.769855 3.749321 39 H 3.734437 3.886457 2.127910 3.601466 4.925733 40 H 5.168282 5.065817 3.424042 5.673244 6.472388 41 H 5.612472 5.716067 3.422344 5.377192 7.015082 42 H 4.980528 2.865936 3.743284 6.268888 5.552623 43 H 4.951116 5.401033 7.171639 5.816146 3.496374 44 H 6.468724 4.455439 4.879421 7.253235 7.020774 45 H 6.341738 6.891260 8.599828 6.866348 4.849565 46 H 4.559777 5.025107 6.126379 4.693591 3.710013 47 H 8.288348 8.705798 10.403386 8.627828 6.867908 48 H 7.036810 7.339174 8.491985 7.036336 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621683 6.789944 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487640 4.161115 6.813680 4.212246 4.793782 22 C 6.644308 7.271890 1.367388 7.998517 8.540139 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888418 7.760679 1.475648 9.242649 9.133605 25 C 4.662729 4.193657 7.295966 5.277355 4.855285 26 C 9.112949 9.125328 2.510953 10.478899 10.492747 27 C 8.055397 7.514502 2.481610 9.363027 8.893297 28 C 10.298850 10.110879 3.780989 11.657799 11.491549 29 C 9.372027 8.678047 3.761301 10.661653 10.045534 30 C 10.417459 9.913669 4.270407 11.743413 11.291777 31 C 11.764008 11.132005 5.706262 13.075034 12.499812 32 H 2.754739 3.832052 4.311445 3.978482 4.800758 33 H 4.136267 4.474363 3.591150 5.461128 5.727015 34 H 2.925696 4.169654 4.659767 4.208704 5.169072 35 H 4.587823 3.832105 4.098131 5.611680 4.994793 36 H 3.412841 2.987130 5.353033 4.197500 3.843647 37 H 4.583991 4.616385 4.323893 5.549643 5.573305 38 H 4.000692 2.892916 4.896594 5.052337 4.206134 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151834 3.864704 8.638623 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383801 4.640787 7.060561 4.035262 5.154152 43 H 7.560143 8.308710 2.211072 8.903830 9.563799 44 H 5.548152 4.734376 8.026704 6.045165 5.287505 45 H 9.254171 9.528922 2.741253 10.620367 10.868866 46 H 7.274284 6.540501 2.666888 8.539894 7.911080 47 H 11.240563 11.147392 4.656993 12.607111 12.525799 48 H 9.695864 8.747329 4.628862 10.931723 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793711 8.833707 0.000000 24 C 7.811156 2.540008 9.774896 0.000000 25 C 2.087925 7.700472 5.339131 7.992453 0.000000 26 C 8.931679 3.037015 11.082744 1.399785 9.188720 27 C 7.878785 3.763276 9.707783 1.399729 7.698357 28 C 9.957205 4.417222 12.178447 2.421144 10.001345 29 C 9.021382 4.947068 10.936427 2.420534 8.646627 30 C 9.999448 5.212815 12.114628 2.794989 9.757122 31 C 11.228768 6.624937 13.385369 4.230869 10.833757 32 H 4.830908 4.224760 4.834278 5.692924 5.969447 33 H 3.244511 3.825844 6.113913 4.578356 3.881779 34 H 2.647959 4.482015 5.158035 5.913679 4.134851 35 H 6.334694 4.872574 5.753847 4.900589 6.506169 36 H 6.022779 5.793861 4.352263 6.403388 6.492634 37 H 6.910360 4.664215 5.962953 5.391205 7.550671 38 H 3.711069 5.643520 5.102303 5.563303 3.195962 39 H 4.619201 7.250473 3.371472 7.377851 4.220336 40 H 4.692909 8.503454 2.160548 9.962299 5.997874 41 H 5.606971 9.411279 2.142773 9.805370 5.342049 42 H 1.080417 6.904653 4.870587 8.178504 3.147410 43 H 7.598916 1.079762 9.802712 2.944436 8.502118 44 H 3.131663 8.541817 5.902463 8.587363 1.080221 45 H 9.148748 2.750425 11.338871 2.161119 9.630554 46 H 7.193394 4.020107 8.789908 2.144556 6.896577 47 H 10.856452 5.083091 13.175904 3.404638 10.961720 48 H 9.290660 5.885379 11.076352 3.404059 8.677688 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807957 6.138675 8.075136 7.516941 8.387214 33 H 5.718875 4.781654 6.787712 6.016389 6.916927 34 H 6.978582 6.316686 8.182716 7.624178 8.468790 35 H 6.199234 4.730684 7.145889 5.910405 7.024118 36 H 7.666250 6.397448 8.729706 7.633935 8.718047 37 H 6.498510 5.637252 7.608773 6.883671 7.779333 38 H 6.920272 5.145004 7.755575 6.216037 7.451780 39 H 8.770522 6.954159 9.648412 8.025152 9.319316 40 H 11.140754 10.190197 12.368402 11.516021 12.542548 41 H 11.187059 9.438280 12.113412 10.512169 11.808691 42 H 9.231418 8.412740 10.340140 9.613963 10.515529 43 H 2.935195 4.300476 4.264968 5.302320 5.289531 44 H 9.786364 8.143376 10.491175 8.971803 10.120301 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229735 3.324491 0.000000 34 H 9.832254 2.600316 1.779572 0.000000 35 H 8.272772 3.058827 4.255710 4.717502 0.000000 36 H 10.003936 2.497819 4.736510 4.539456 1.776682 37 H 9.097624 2.479704 4.891961 4.857300 1.774825 38 H 8.616284 4.034447 2.553444 3.474545 3.463090 39 H 10.468849 4.281071 4.507418 4.623640 3.497843 40 H 13.900818 4.514712 6.141009 4.682633 6.493140 41 H 12.953334 5.773579 6.576041 6.170922 5.545566 42 H 11.793722 4.750613 3.640970 2.545055 6.731803 43 H 6.630675 5.161704 4.657646 5.256095 5.930991 44 H 11.101010 6.907146 4.770755 5.186336 7.115286 45 H 4.585071 6.837367 5.980158 7.034225 6.637950 46 H 4.601958 5.569611 4.236513 5.782450 3.917418 47 H 2.672987 8.953388 7.704748 9.042226 8.149792 48 H 2.675109 8.045877 6.466986 8.128982 6.150929 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805640 0.000000 39 H 3.106218 4.656191 2.418280 0.000000 40 H 5.015892 6.213985 6.027254 4.947688 0.000000 41 H 4.496412 6.265194 4.757435 2.498574 4.295687 42 H 6.249198 7.040893 4.525800 5.268863 4.283316 43 H 6.834161 5.632781 6.630877 8.308569 9.340941 44 H 7.179363 8.307599 3.721487 4.599626 6.795815 45 H 7.954328 6.668973 7.476461 9.284422 11.194585 46 H 5.593573 5.068778 4.187093 5.924872 9.419193 47 H 9.702679 8.500463 8.802334 10.710315 13.280692 48 H 7.897295 7.324965 6.270157 7.989285 11.843317 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454124 7.573251 0.000000 44 H 5.576986 4.162660 9.346189 0.000000 45 H 11.632316 9.326095 2.300801 10.309577 0.000000 46 H 8.412648 7.795528 4.762601 7.312995 4.292191 47 H 13.167653 11.193219 4.724832 11.460972 2.458078 48 H 10.446754 9.977110 6.318506 8.879722 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0783869770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0362034278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000066 -0.000001366 -0.000001060 2 9 -0.000000025 -0.000001004 -0.000000475 3 9 -0.000000070 0.000000704 -0.000000373 4 8 0.000000094 0.000000636 0.000000125 5 7 0.000000212 -0.000000512 0.000001383 6 7 0.000000296 0.000000006 -0.000000503 7 7 -0.000000201 0.000000315 0.000001609 8 7 0.000000126 -0.000000206 0.000001818 9 7 0.000000032 0.000000931 0.000000497 10 6 -0.000000015 0.000000049 0.000000111 11 6 0.000000009 -0.000000152 -0.000000896 12 6 0.000000020 -0.000000475 0.000000520 13 6 -0.000000021 0.000000168 -0.000000434 14 6 -0.000000066 0.000000425 -0.000001376 15 6 -0.000000189 -0.000000614 -0.000000488 16 6 0.000000002 -0.000000408 -0.000000083 17 6 -0.000000046 0.000000989 -0.000000071 18 6 0.000000025 -0.000000663 -0.000000502 19 6 0.000000028 -0.000000108 -0.000000363 20 6 -0.000000046 0.000001086 -0.000000093 21 6 0.000000113 -0.000000926 0.000001388 22 6 0.000000180 -0.000001266 -0.000000741 23 6 0.000000082 0.000000678 -0.000000455 24 6 0.000000017 -0.000000289 -0.000000326 25 6 -0.000000116 0.000000340 0.000002074 26 6 0.000000032 -0.000000603 -0.000000391 27 6 -0.000000002 0.000000412 0.000000001 28 6 -0.000000052 -0.000000355 -0.000000174 29 6 0.000000003 0.000000670 0.000000274 30 6 0.000000054 0.000000386 0.000000018 31 6 -0.000000222 0.000000583 0.000000404 32 1 0.000000010 -0.000000581 -0.000000995 33 1 0.000000017 -0.000000595 0.000000641 34 1 0.000000016 -0.000001072 0.000000305 35 1 -0.000000001 0.000000926 -0.000001153 36 1 -0.000000027 0.000000741 -0.000001408 37 1 -0.000000020 0.000000312 -0.000001867 38 1 -0.000000050 0.000000726 0.000000785 39 1 -0.000000062 0.000001341 0.000000146 40 1 -0.000000017 -0.000000581 -0.000000513 41 1 -0.000000031 0.000001678 -0.000000028 42 1 -0.000000040 -0.000001237 0.000001370 43 1 0.000000053 -0.000001762 -0.000000794 44 1 -0.000000033 0.000000618 0.000002497 45 1 -0.000000006 -0.000001260 -0.000000624 46 1 0.000000016 0.000000702 0.000000044 47 1 0.000000023 -0.000000653 -0.000000246 48 1 -0.000000034 0.000001264 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002497 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000057 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 25 26 34 64 72 83 85 88 93 DE= 3.18D-12 DEPred=-2.99D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00185 0.00233 0.00259 0.00369 0.00453 Eigenvalues --- 0.00570 0.01024 0.01181 0.01481 0.01577 Eigenvalues --- 0.01678 0.01808 0.01895 0.01969 0.02095 Eigenvalues --- 0.02141 0.02150 0.02165 0.02181 0.02190 Eigenvalues --- 0.02202 0.02207 0.02213 0.02238 0.02272 Eigenvalues --- 0.02273 0.02284 0.02341 0.02366 0.02454 Eigenvalues --- 0.02516 0.02904 0.03019 0.03869 0.04756 Eigenvalues --- 0.04823 0.05074 0.05295 0.05596 0.05670 Eigenvalues --- 0.05692 0.05804 0.06370 0.06739 0.07154 Eigenvalues --- 0.07973 0.08088 0.08322 0.09214 0.12202 Eigenvalues --- 0.13405 0.14066 0.15182 0.15666 0.15683 Eigenvalues --- 0.15872 0.15944 0.15982 0.15997 0.16004 Eigenvalues --- 0.16014 0.16023 0.16104 0.16292 0.16662 Eigenvalues --- 0.17104 0.18777 0.19791 0.21523 0.21908 Eigenvalues --- 0.22459 0.22748 0.22819 0.23394 0.23673 Eigenvalues --- 0.24066 0.24230 0.24533 0.24877 0.25074 Eigenvalues --- 0.25481 0.25810 0.25997 0.26952 0.27129 Eigenvalues --- 0.28212 0.28398 0.29668 0.30869 0.31354 Eigenvalues --- 0.32267 0.32817 0.33439 0.34018 0.34367 Eigenvalues --- 0.34489 0.34615 0.34786 0.34848 0.35198 Eigenvalues --- 0.35321 0.35443 0.35491 0.35526 0.35636 Eigenvalues --- 0.35643 0.35719 0.36036 0.36200 0.36277 Eigenvalues --- 0.36684 0.38525 0.41121 0.42181 0.42330 Eigenvalues --- 0.42904 0.43079 0.44229 0.45853 0.46003 Eigenvalues --- 0.46540 0.46660 0.47123 0.47468 0.47554 Eigenvalues --- 0.47883 0.48877 0.49077 0.50279 0.51098 Eigenvalues --- 0.52733 0.53395 0.54819 0.55875 0.60936 Eigenvalues --- 0.62635 0.65119 1.27563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.26841556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85016401D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.067088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719686 2.594769 2 9 0 -3.548506 -0.954857 1.778522 3 9 0 -6.994528 -0.945080 -1.383009 4 8 0 -0.814692 0.222601 -1.278018 5 7 0 -2.097961 2.014386 0.698591 6 7 0 1.549815 -1.063088 0.252814 7 7 0 -1.832690 2.723079 -0.422898 8 7 0 -3.638149 3.568439 0.633404 9 7 0 8.612159 1.019661 -1.665193 10 6 0 -1.509664 -0.228781 -0.144022 11 6 0 -0.881541 -1.592045 0.276926 12 6 0 -1.347343 0.810984 0.992402 13 6 0 -2.997373 -0.431835 -0.467395 14 6 0 -0.813223 -2.562893 -0.906244 15 6 0 0.483073 -1.423727 0.893565 16 6 0 -3.942579 -0.781212 0.494752 17 6 0 -3.470304 -0.266409 -1.769011 18 6 0 2.649743 -0.992349 1.080793 19 6 0 -5.287165 -0.959105 0.221173 20 6 0 -4.810815 -0.435673 -2.096710 21 6 0 -3.181671 2.524955 1.303417 22 6 0 2.404306 -1.311067 2.387671 23 6 0 -5.698474 -0.778911 -1.090284 24 6 0 3.943162 -0.575761 0.505414 25 6 0 -2.782866 3.642507 -0.414565 26 6 0 5.141583 -0.713956 1.215404 27 6 0 3.975170 -0.026263 -0.781546 28 6 0 6.343824 -0.303480 0.662330 29 6 0 5.172809 0.385603 -1.344649 30 6 0 6.363292 0.250367 -0.622612 31 6 0 7.607163 0.675803 -1.200146 32 1 0 -1.539508 -2.010872 1.044089 33 1 0 -0.290334 1.069781 1.080953 34 1 0 -1.705029 0.422716 1.945140 35 1 0 -0.146063 -2.170471 -1.674232 36 1 0 -1.805642 -2.709196 -1.339315 37 1 0 -0.434461 -3.531933 -0.572755 38 1 0 -0.993023 1.173796 -1.371692 39 1 0 -2.753562 -0.004767 -2.537701 40 1 0 -5.985369 -1.226440 1.003845 41 1 0 -5.166829 -0.304924 -3.111216 42 1 0 -3.589808 2.111626 2.214397 43 1 0 3.087505 -1.316015 3.223793 44 1 0 -2.853491 4.391705 -1.189544 45 1 0 5.144374 -1.157870 2.205024 46 1 0 3.046709 0.073293 -1.331491 47 1 0 7.268797 -0.414873 1.216626 48 1 0 5.191321 0.813054 -2.340795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606248 4.266449 6.290062 0.000000 5 N 5.064245 3.476598 6.088339 2.960449 0.000000 6 N 2.560556 5.322816 8.700324 3.096342 4.793312 7 N 5.959191 4.617086 6.404824 2.831950 1.352905 8 N 7.145789 4.666856 5.975204 4.777036 2.188951 9 N 9.352722 12.792172 15.732404 9.468407 11.012885 10 C 3.850637 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126259 6.367304 2.390661 3.829337 12 C 3.656287 2.929386 6.373150 2.405144 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855252 14 C 3.925565 4.156383 6.407274 2.810194 5.017722 15 C 1.747183 4.154109 7.831119 3.018338 4.303531 16 C 5.225515 1.354072 3.587092 3.732832 3.355523 17 C 6.241872 3.614563 3.609674 2.744537 3.629657 18 C 2.536185 6.237510 9.954122 4.363761 5.632694 19 C 6.530944 2.334156 2.342795 4.862820 4.386410 20 C 7.387509 4.108576 2.353183 4.131898 4.601747 21 C 5.927759 3.531202 5.813425 4.191328 1.341984 22 C 1.717087 5.994491 10.133610 5.113840 5.846541 23 C 7.486019 3.589341 1.339051 4.988948 4.895536 24 C 3.984184 7.608522 11.105656 5.143460 6.575816 25 C 7.091298 5.150883 6.302535 4.039185 2.087819 26 C 4.712210 8.711647 12.413314 6.524684 7.753835 27 C 4.967134 8.001371 11.024530 4.821949 6.575559 28 C 6.085796 9.976390 13.509504 7.435459 8.754288 29 C 6.286280 9.360148 12.239947 5.990090 7.726051 30 C 6.763713 10.269458 13.432746 7.207897 8.743578 31 C 8.195602 11.661066 14.692518 8.434399 9.979301 32 H 2.780064 2.385505 6.064979 3.302415 4.078473 33 H 3.339750 3.898904 7.421388 2.560745 2.075090 34 H 3.322109 2.307353 6.397362 3.349850 2.059537 35 H 4.385149 4.997584 6.963324 2.516116 5.191649 36 H 4.794234 3.979470 5.480744 3.095347 5.152741 37 H 3.836549 4.676226 7.098084 3.839075 5.928339 38 H 5.209730 4.580994 6.364576 0.972290 2.492700 39 H 6.446266 4.490478 4.494808 2.323299 3.870450 40 H 6.937738 2.571416 2.606653 5.834597 5.070313 41 H 8.340398 5.191427 2.595570 4.751841 5.414035 42 H 5.801108 3.097582 5.820387 4.844239 2.129021 43 H 2.454607 6.801169 11.090880 6.153112 6.660126 44 H 8.040607 6.154526 6.757729 4.641763 3.128502 45 H 4.447791 8.705704 12.659866 7.039016 8.048849 46 H 4.889547 7.363839 10.092878 3.864656 5.861459 47 H 6.789965 10.845338 14.507986 8.483656 9.690502 48 H 7.106668 9.822365 12.349223 6.127831 7.988410 6 7 8 9 10 6 N 0.000000 7 N 5.121815 0.000000 8 N 6.964974 2.256122 0.000000 9 N 7.608765 10.655506 12.722023 0.000000 10 C 3.195929 2.982548 4.421958 10.311347 0.000000 11 C 2.488347 4.473782 5.861446 10.036094 1.558918 12 C 3.528832 2.427909 3.602809 10.310094 1.548845 13 C 4.646945 3.363324 4.198160 11.761071 1.535929 14 C 3.029320 5.405038 6.924157 10.111802 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504941 4.192108 4.362496 12.865845 2.575323 17 C 5.470290 3.664811 4.528336 12.151160 2.546785 18 C 1.378549 6.013128 7.780651 6.865787 4.402713 19 C 6.837843 5.089862 4.836098 14.165631 3.864744 20 C 6.809664 4.652805 4.986140 13.508532 3.841014 21 C 6.030321 2.199810 1.321419 12.254509 3.531819 22 C 2.312847 6.490436 7.962304 7.771450 4.785392 23 C 7.377151 5.258671 5.110332 14.434667 4.329455 24 C 2.455484 6.715994 8.641010 5.390403 5.502315 25 C 6.431185 1.322215 1.354708 11.759676 4.084251 26 C 3.734873 7.945925 9.785771 4.831994 6.806065 27 C 2.833241 6.435740 8.537364 4.834921 5.525474 28 C 4.871060 8.785964 10.706650 3.509047 7.895129 29 C 4.216240 7.442476 9.574765 3.511966 6.817215 30 C 5.065679 8.563196 10.612069 2.595417 7.902030 31 C 6.467326 9.690525 11.755266 1.159536 9.222267 32 H 3.326909 4.964705 5.975088 10.935295 2.142043 33 H 2.936170 2.715479 4.201364 9.316556 2.161850 34 H 3.957978 3.303872 3.918313 10.946928 2.197092 35 H 2.795676 5.325165 7.103164 9.321131 2.823315 36 H 4.062467 5.509098 6.830696 11.069831 2.769258 37 H 3.273241 6.411136 7.882494 10.185862 3.500098 38 H 3.756154 2.001382 4.092849 9.610902 1.934247 39 H 5.236991 3.572330 4.858621 11.445102 2.706873 40 H 7.574280 5.905847 5.351405 15.008550 4.727035 41 H 7.550153 5.245220 5.600177 13.917831 4.710083 42 H 6.351562 3.227485 2.150391 12.850354 3.920031 43 H 3.354874 7.336277 8.706459 7.738176 5.801571 44 H 7.157113 2.100975 2.148626 11.960688 4.924213 45 H 4.091572 8.405187 10.096568 5.634337 7.117405 46 H 2.458064 5.626317 7.795138 5.655193 4.718248 47 H 5.835741 9.765851 11.626194 3.488179 8.885234 48 H 4.848431 7.527500 9.715840 3.493030 7.128424 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174090 3.085125 1.393272 3.863942 4.489797 17 C 3.555961 3.645976 1.394717 3.616391 4.904884 18 C 3.670941 4.385946 5.882260 4.290346 2.217115 19 C 4.451206 4.387506 2.448527 4.884604 5.827832 20 C 4.733977 4.805456 2.437880 4.682202 6.159809 21 C 4.826382 2.529662 3.451427 6.031446 5.402816 22 C 3.915480 4.530424 6.172729 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204050 6.524030 24 C 4.935869 5.490870 7.009857 5.344593 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168005 26 C 6.158718 6.669432 8.315889 6.586325 4.723248 27 C 5.211495 5.672479 6.991390 5.420217 4.117480 28 C 7.349479 7.778497 9.410138 7.667378 5.971333 29 C 6.572348 6.939390 8.257703 6.687183 5.502445 30 C 7.529360 7.897876 9.386775 7.713446 6.299076 31 C 8.909712 9.220017 10.687374 9.026540 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111453 33 H 2.842764 1.091827 3.461257 4.173571 2.617414 34 H 2.742322 1.089221 2.867182 4.223691 3.050074 35 H 2.163913 4.176491 3.550954 1.090368 2.747184 36 H 2.171226 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221838 2.417874 2.722723 3.769856 3.749317 39 H 3.734440 3.886455 2.127910 3.601469 4.925733 40 H 5.168281 5.065818 3.424042 5.673239 6.472390 41 H 5.612474 5.716065 3.422344 5.377193 7.015083 42 H 4.980530 2.865937 3.743285 6.268887 5.552628 43 H 4.951116 5.401028 7.171637 5.816150 3.496374 44 H 6.468723 4.455439 4.879421 7.253233 7.020773 45 H 6.341745 6.891242 8.599825 6.866371 4.849570 46 H 4.559770 5.025172 6.126397 4.693547 3.710009 47 H 8.288352 8.705795 10.403387 8.627840 6.867911 48 H 7.036805 7.339232 8.492001 7.036299 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789945 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487645 4.161110 6.813691 4.212248 4.793777 22 C 6.644309 7.271888 1.367388 7.998519 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888424 7.760682 1.475648 9.242655 9.133607 25 C 4.662734 4.193652 7.295974 5.277358 4.855280 26 C 9.112951 9.125329 2.510954 10.478901 10.492748 27 C 8.055411 7.514509 2.481610 9.363038 8.893301 28 C 10.298854 10.110880 3.780989 11.657802 11.491551 29 C 9.372042 8.678054 3.761301 10.661665 10.045539 30 C 10.417468 9.913673 4.270407 11.743421 11.291780 31 C 11.764018 11.132010 5.706262 13.075043 12.499815 32 H 2.754739 3.832056 4.311446 3.978484 4.800763 33 H 4.136268 4.474362 3.591161 5.461128 5.727015 34 H 2.925696 4.169653 4.659780 4.208703 5.169071 35 H 4.587817 3.832103 4.098130 5.611675 4.994790 36 H 3.412832 2.987130 5.353032 4.197492 3.843646 37 H 4.583986 4.616385 4.323890 5.549639 5.573305 38 H 4.000694 2.892918 4.896593 5.052339 4.206136 39 H 3.348493 1.083079 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383805 4.640783 7.060575 4.035263 5.154148 43 H 7.560143 8.308708 2.211072 8.903831 9.563797 44 H 5.548157 4.734371 8.026709 6.045168 5.287500 45 H 9.254168 9.528921 2.741254 10.620366 10.868867 46 H 7.274303 6.540510 2.666888 8.539909 7.911086 47 H 11.240563 11.147393 4.656993 12.607112 12.525800 48 H 9.695883 8.747338 4.628862 10.931738 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862492 0.000000 23 C 4.793708 8.833708 0.000000 24 C 7.811177 2.540008 9.774899 0.000000 25 C 2.087925 7.700465 5.339130 7.992471 0.000000 26 C 8.931677 3.037011 11.082746 1.399785 9.188714 27 C 7.878842 3.763279 9.707790 1.399728 7.698415 28 C 9.957212 4.417220 12.178449 2.421144 10.001349 29 C 9.021442 4.947071 10.936434 2.420534 8.646690 30 C 9.999483 5.212816 12.114633 2.794989 9.757157 31 C 11.228808 6.624938 13.385374 4.230869 10.833797 32 H 4.830909 4.224761 4.834281 5.692924 5.969448 33 H 3.244511 3.825837 6.113912 4.578377 3.881779 34 H 2.647959 4.482016 5.158033 5.913699 4.134851 35 H 6.334693 4.872577 5.753842 4.900583 6.506166 36 H 6.022776 5.793864 4.352258 6.403383 6.492631 37 H 6.910360 4.664222 5.962951 5.391195 7.550670 38 H 3.711067 5.643509 5.102305 5.563308 3.195961 39 H 4.619195 7.250470 3.371472 7.377852 4.220329 40 H 4.692913 8.503457 2.160548 9.962306 5.997879 41 H 5.606965 9.411278 2.142773 9.805370 5.342042 42 H 1.080417 6.904654 4.870585 8.178527 3.147410 43 H 7.598912 1.079762 9.802713 2.944436 8.502108 44 H 3.131663 8.541809 5.902462 8.587380 1.080221 45 H 9.148722 2.750419 11.338872 2.161119 9.630524 46 H 7.193476 4.020112 8.789917 2.144556 6.896664 47 H 10.856445 5.083088 13.175905 3.404638 10.961708 48 H 9.290741 5.885383 11.076361 3.404059 8.677777 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435881 32 H 6.807960 6.138672 8.075137 7.516938 8.387213 33 H 5.718874 4.781709 6.787719 6.016442 6.916958 34 H 6.978584 6.316729 8.182725 7.624222 8.468818 35 H 6.199244 4.730653 7.145894 5.910376 7.024106 36 H 7.666258 6.397424 8.729711 7.633911 8.718037 37 H 6.498521 5.637213 7.608777 6.883632 7.779314 38 H 6.920265 5.145032 7.755573 6.216065 7.451793 39 H 8.770523 6.954163 9.648412 8.025156 9.319319 40 H 11.140757 10.190210 12.368406 11.516034 12.542558 41 H 11.187059 9.438281 12.113413 10.512169 11.808691 42 H 9.231419 8.412796 10.340149 9.614022 10.515565 43 H 2.935189 4.300482 4.264965 5.302325 5.289533 44 H 9.786356 8.143434 10.491177 8.971867 10.120335 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229768 3.324489 0.000000 34 H 9.832284 2.600316 1.779572 0.000000 35 H 8.272759 3.058828 4.255713 4.717504 0.000000 36 H 10.003924 2.497819 4.736510 4.539454 1.776682 37 H 9.097603 2.479705 4.891963 4.857302 1.774825 38 H 8.616300 4.034446 2.553441 3.474543 3.463090 39 H 10.468851 4.281076 4.507418 4.623638 3.497843 40 H 13.900828 4.514713 6.141010 4.682633 6.493134 41 H 12.953334 5.773584 6.576040 6.170920 5.545564 42 H 11.793763 4.750615 3.640970 2.545055 6.731803 43 H 6.630677 5.161704 4.657637 5.256094 5.930995 44 H 11.101050 6.907146 4.770756 5.186336 7.115282 45 H 4.585070 6.837372 5.980135 7.034211 6.637975 46 H 4.601957 5.569606 4.236594 5.782510 3.917364 47 H 2.672987 8.953391 7.704743 9.042226 8.149805 48 H 2.675109 8.045872 6.467056 8.129038 6.150886 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805640 0.000000 39 H 3.106223 4.656194 2.418281 0.000000 40 H 5.015883 6.213979 6.027257 4.947688 0.000000 41 H 4.496413 6.265195 4.757437 2.498573 4.295687 42 H 6.249195 7.040893 4.525798 5.268858 4.283320 43 H 6.834164 5.632789 6.630864 8.308566 9.340944 44 H 7.179360 8.307597 3.721486 4.599617 6.795820 45 H 7.954350 6.669006 7.476444 9.284422 11.194584 46 H 5.593533 5.068716 4.187142 5.924878 9.419210 47 H 9.702690 8.500478 8.802325 10.710315 13.280694 48 H 7.897259 7.324910 6.270200 7.989291 11.843334 41 42 43 44 45 41 H 0.000000 42 H 6.057133 0.000000 43 H 10.454122 7.573250 0.000000 44 H 5.576978 4.162660 9.346178 0.000000 45 H 11.632318 9.326073 2.300784 10.309545 0.000000 46 H 8.412649 7.795606 4.762610 7.313083 4.292191 47 H 13.167653 11.193214 4.724825 11.460958 2.458078 48 H 10.446755 9.977188 6.318513 8.879815 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832805 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778612022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356776671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2234 2107. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2868 1257. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000001 -0.000001432 -0.000000935 2 9 -0.000000008 -0.000000997 -0.000000439 3 9 -0.000000036 0.000000741 -0.000000369 4 8 -0.000000010 0.000000712 0.000000132 5 7 0.000000002 -0.000000310 0.000001261 6 7 -0.000000001 -0.000000149 -0.000000506 7 7 -0.000000033 0.000000199 0.000001510 8 7 0.000000068 -0.000000404 0.000002037 9 7 -0.000000026 0.000000921 0.000000520 10 6 -0.000000018 -0.000000023 -0.000000005 11 6 -0.000000048 -0.000000111 -0.000000761 12 6 -0.000000006 -0.000000546 0.000000540 13 6 -0.000000002 0.000000263 -0.000000220 14 6 0.000000009 0.000000452 -0.000001355 15 6 0.000000080 -0.000000569 -0.000000708 16 6 -0.000000030 -0.000000268 -0.000000270 17 6 0.000000019 0.000000914 -0.000000009 18 6 -0.000000074 -0.000000578 -0.000000580 19 6 0.000000019 -0.000000148 -0.000000404 20 6 -0.000000078 0.000001143 -0.000000112 21 6 0.000000000 -0.000000843 0.000001520 22 6 0.000000054 -0.000001344 -0.000000641 23 6 0.000000040 0.000000558 -0.000000305 24 6 0.000000004 -0.000000274 -0.000000326 25 6 -0.000000031 0.000000290 0.000002059 26 6 0.000000078 -0.000000685 -0.000000404 27 6 -0.000000017 0.000000453 -0.000000043 28 6 -0.000000001 -0.000000381 -0.000000182 29 6 -0.000000009 0.000000734 0.000000234 30 6 0.000000000 0.000000340 0.000000124 31 6 -0.000000017 0.000000638 0.000000308 32 1 0.000000075 -0.000000590 -0.000001056 33 1 -0.000000000 -0.000000607 0.000000644 34 1 0.000000019 -0.000001080 0.000000315 35 1 -0.000000024 0.000000904 -0.000001110 36 1 -0.000000019 0.000000720 -0.000001401 37 1 -0.000000010 0.000000302 -0.000001863 38 1 -0.000000042 0.000000749 0.000000654 39 1 0.000000023 0.000001386 0.000000085 40 1 0.000000017 -0.000000563 -0.000000542 41 1 -0.000000040 0.000001678 -0.000000051 42 1 0.000000025 -0.000001192 0.000001257 43 1 0.000000049 -0.000001762 -0.000000685 44 1 -0.000000007 0.000000641 0.000002488 45 1 0.000000031 -0.000001229 -0.000000651 46 1 -0.000000010 0.000000734 0.000000076 47 1 0.000000015 -0.000000685 -0.000000276 48 1 -0.000000034 0.000001299 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002488 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000033 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 25 26 34 64 83 85 88 94 DE= -4.09D-11 DEPred=-1.07D-11 R= 3.84D+00 Trust test= 3.84D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00207 0.00226 0.00259 0.00382 0.00465 Eigenvalues --- 0.00585 0.01024 0.01206 0.01487 0.01557 Eigenvalues --- 0.01665 0.01798 0.01884 0.01973 0.02096 Eigenvalues --- 0.02147 0.02152 0.02167 0.02181 0.02190 Eigenvalues --- 0.02192 0.02206 0.02213 0.02239 0.02273 Eigenvalues --- 0.02274 0.02284 0.02345 0.02356 0.02455 Eigenvalues --- 0.02517 0.02901 0.03009 0.03869 0.04720 Eigenvalues --- 0.04830 0.05077 0.05240 0.05598 0.05652 Eigenvalues --- 0.05690 0.05818 0.06367 0.06670 0.07171 Eigenvalues --- 0.07930 0.08102 0.08187 0.09224 0.12233 Eigenvalues --- 0.13475 0.14265 0.15200 0.15672 0.15687 Eigenvalues --- 0.15880 0.15945 0.15983 0.15998 0.16004 Eigenvalues --- 0.16014 0.16021 0.16105 0.16328 0.16700 Eigenvalues --- 0.17090 0.18876 0.19775 0.21424 0.21917 Eigenvalues --- 0.22452 0.22736 0.22846 0.23402 0.23729 Eigenvalues --- 0.24092 0.24210 0.24540 0.24875 0.25100 Eigenvalues --- 0.25480 0.25820 0.26092 0.26964 0.27175 Eigenvalues --- 0.28298 0.28623 0.29663 0.30819 0.31379 Eigenvalues --- 0.32373 0.32867 0.33586 0.34019 0.34354 Eigenvalues --- 0.34498 0.34605 0.34812 0.34866 0.35232 Eigenvalues --- 0.35362 0.35455 0.35497 0.35531 0.35637 Eigenvalues --- 0.35645 0.35764 0.36062 0.36273 0.36450 Eigenvalues --- 0.36811 0.38444 0.41073 0.42173 0.42314 Eigenvalues --- 0.43067 0.43212 0.44260 0.45820 0.46077 Eigenvalues --- 0.46586 0.46968 0.47159 0.47429 0.47610 Eigenvalues --- 0.47896 0.49026 0.49266 0.50431 0.51096 Eigenvalues --- 0.52722 0.53429 0.54908 0.55879 0.61049 Eigenvalues --- 0.62631 0.65107 1.27620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.53826786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07107941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 -0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 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2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82729 -0.00000 0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74197 -0.00000 0.00000 -0.00000 -0.00000 -0.74197 D7 1.37386 -0.00000 0.00000 -0.00000 -0.00000 1.37386 D8 3.03543 0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 -0.00000 -0.00000 -1.03352 D11 1.04952 0.00000 0.00000 -0.00000 -0.00000 1.04952 D12 3.11567 0.00000 0.00000 -0.00000 -0.00000 3.11567 D13 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 D14 -2.23755 0.00000 0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17140 -0.00000 0.00000 -0.00000 -0.00000 -0.17140 D16 -0.01814 -0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02637 -0.00000 0.00000 -0.00000 -0.00000 -3.02637 D19 0.11947 0.00000 0.00000 0.00000 0.00000 0.11947 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D22 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D23 -3.12672 -0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 0.00000 0.00000 0.00000 0.00000 0.01559 D27 -3.13047 -0.00000 0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00833 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90220 0.00000 0.00000 0.00000 0.00000 -0.90220 D31 1.26400 0.00000 0.00000 0.00000 0.00000 1.26400 D32 -2.97265 0.00000 0.00000 0.00000 0.00000 -2.97265 D33 -2.97260 0.00000 0.00000 0.00000 0.00000 -2.97260 D34 -0.80640 -0.00000 0.00000 0.00000 0.00000 -0.80639 D35 1.24014 0.00000 0.00000 0.00000 0.00000 1.24014 D36 1.19358 -0.00000 0.00000 0.00000 0.00000 1.19359 D37 -2.92340 -0.00000 0.00000 0.00000 0.00000 -2.92340 D38 -0.87687 -0.00000 0.00000 0.00000 0.00000 -0.87686 D39 1.23723 -0.00000 0.00000 -0.00000 -0.00000 1.23723 D40 -0.84653 -0.00000 0.00000 -0.00000 -0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 -0.00000 -0.00000 -2.95256 D42 -2.99179 -0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 -0.00000 0.00000 0.00000 0.00000 1.20763 D44 -0.89840 -0.00000 0.00000 0.00000 0.00000 -0.89840 D45 -0.88317 0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96694 0.00000 0.00000 -0.00000 -0.00000 -2.96694 D47 1.21022 0.00000 0.00000 0.00000 0.00000 1.21022 D48 -3.05756 0.00000 0.00000 0.00000 0.00000 -3.05756 D49 0.08103 0.00000 0.00000 0.00001 0.00001 0.08104 D50 1.16396 0.00000 0.00000 0.00000 0.00000 1.16396 D51 -1.98063 0.00000 0.00000 0.00000 0.00000 -1.98063 D52 -0.95432 -0.00000 0.00000 0.00000 0.00000 -0.95431 D53 2.18428 -0.00000 0.00000 0.00001 0.00001 2.18428 D54 1.11753 0.00000 0.00000 -0.00000 -0.00000 1.11753 D55 -0.98368 0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07386 0.00000 0.00000 -0.00000 -0.00000 -3.07386 D57 -1.06752 -0.00000 0.00000 -0.00000 -0.00000 -1.06753 D58 3.11445 -0.00000 0.00000 -0.00000 -0.00000 3.11445 D59 1.02427 -0.00000 0.00000 -0.00000 -0.00000 1.02427 D60 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D61 1.05889 0.00000 0.00000 -0.00000 -0.00000 1.05888 D62 -1.03129 0.00000 0.00000 -0.00000 -0.00000 -1.03129 D63 1.92797 0.00000 0.00000 0.00002 0.00002 1.92799 D64 -1.21767 0.00000 0.00000 0.00002 0.00002 -1.21765 D65 -2.17883 0.00000 0.00000 0.00002 0.00002 -2.17881 D66 0.95872 0.00000 0.00000 0.00002 0.00002 0.95874 D67 -0.10689 0.00000 0.00000 0.00002 0.00002 -0.10687 D68 3.03065 0.00000 0.00000 0.00002 0.00002 3.03068 D69 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D70 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D71 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D74 0.01367 -0.00000 0.00000 -0.00000 -0.00000 0.01367 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D77 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D78 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93454 0.00000 0.00000 0.00004 0.00004 -2.93450 D90 0.20894 0.00000 0.00000 0.00004 0.00004 0.20898 D91 0.22280 0.00000 0.00000 0.00005 0.00005 0.22285 D92 -2.91690 0.00000 0.00000 0.00005 0.00005 -2.91686 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 -0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.584834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719721 2.594768 2 9 0 -3.548504 -0.954825 1.778533 3 9 0 -6.994534 -0.945071 -1.382988 4 8 0 -0.814692 0.222574 -1.278032 5 7 0 -2.097940 2.014388 0.698566 6 7 0 1.549808 -1.063091 0.252818 7 7 0 -1.832669 2.723068 -0.422930 8 7 0 -3.638117 3.568451 0.633371 9 7 0 8.612140 1.019721 -1.665171 10 6 0 -1.509662 -0.228791 -0.144028 11 6 0 -0.881547 -1.592055 0.276932 12 6 0 -1.347328 0.810983 0.992386 13 6 0 -2.997373 -0.431840 -0.467392 14 6 0 -0.813235 -2.562915 -0.906229 15 6 0 0.483070 -1.423740 0.893569 16 6 0 -3.942579 -0.781196 0.494762 17 6 0 -3.470307 -0.266430 -1.769010 18 6 0 2.649739 -0.992362 1.080795 19 6 0 -5.287166 -0.959084 0.221189 20 6 0 -4.810819 -0.435690 -2.096703 21 6 0 -3.181644 2.524970 1.303392 22 6 0 2.404307 -1.311096 2.387669 23 6 0 -5.698478 -0.778907 -1.090270 24 6 0 3.943154 -0.575761 0.505418 25 6 0 -2.782838 3.642503 -0.414602 26 6 0 5.141585 -0.714010 1.215382 27 6 0 3.975150 -0.026194 -0.781513 28 6 0 6.343822 -0.303519 0.662313 29 6 0 5.172786 0.385688 -1.344611 30 6 0 6.363278 0.250398 -0.622599 31 6 0 7.607146 0.675850 -1.200129 32 1 0 -1.539515 -2.010872 1.044100 33 1 0 -0.290317 1.069775 1.080930 34 1 0 -1.705014 0.422727 1.945129 35 1 0 -0.146075 -2.170503 -1.674221 36 1 0 -1.805656 -2.709218 -1.339296 37 1 0 -0.434476 -3.531953 -0.572730 38 1 0 -0.993019 1.173769 -1.371716 39 1 0 -2.753564 -0.004803 -2.537706 40 1 0 -5.985370 -1.226402 1.003867 41 1 0 -5.166835 -0.304953 -3.111210 42 1 0 -3.589780 2.111652 2.214377 43 1 0 3.087510 -1.316051 3.223789 44 1 0 -2.853461 4.391695 -1.189587 45 1 0 5.144384 -1.157980 2.204977 46 1 0 3.046682 0.073403 -1.331440 47 1 0 7.268803 -0.414956 1.216588 48 1 0 5.191289 0.813193 -2.340734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606263 4.266449 6.290061 0.000000 5 N 5.064270 3.476592 6.088342 2.960450 0.000000 6 N 2.560557 5.322810 8.700321 3.096336 4.793291 7 N 5.959217 4.617080 6.404828 2.831951 1.352905 8 N 7.145815 4.666846 5.975209 4.777037 2.188951 9 N 9.352720 12.792153 15.732397 9.468393 11.012830 10 C 3.850650 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367303 2.390661 3.829337 12 C 3.656311 2.929382 6.373152 2.405145 1.448424 13 C 5.007416 2.370958 4.132677 2.418572 2.855253 14 C 3.925553 4.156392 6.407275 2.810193 5.017722 15 C 1.747183 4.154110 7.831117 3.018341 4.303529 16 C 5.225522 1.354072 3.587092 3.732832 3.355521 17 C 6.241878 3.614563 3.609674 2.744535 3.629663 18 C 2.536185 6.237505 9.954119 4.363762 5.632682 19 C 6.530949 2.334156 2.342795 4.862819 4.386409 20 C 7.387512 4.108576 2.353183 4.131897 4.601753 21 C 5.927784 3.531192 5.813429 4.191329 1.341984 22 C 1.717087 5.994492 10.133610 5.113850 5.846550 23 C 7.486022 3.589340 1.339051 4.988946 4.895539 24 C 3.984184 7.608512 11.105652 5.143455 6.575789 25 C 7.091324 5.150875 6.302539 4.039187 2.087819 26 C 4.712211 8.711645 12.413311 6.524686 7.753836 27 C 4.967132 8.001348 11.024522 4.821929 6.575488 28 C 6.085796 9.976385 13.509500 7.435458 8.754277 29 C 6.286278 9.360123 12.239938 5.990070 7.725976 30 C 6.763711 10.269441 13.432740 7.207886 8.743533 31 C 8.195601 11.661048 14.692511 8.434386 9.979249 32 H 2.780062 2.385511 6.064975 3.302415 4.078474 33 H 3.339780 3.898902 7.421390 2.560745 2.075090 34 H 3.322130 2.307349 6.397364 3.349851 2.059538 35 H 4.385141 4.997590 6.963325 2.516114 5.191649 36 H 4.794224 3.979482 5.480747 3.095346 5.152744 37 H 3.836527 4.676237 7.098087 3.839074 5.928339 38 H 5.209751 4.580992 6.364574 0.972290 2.492702 39 H 6.446271 4.490477 4.494808 2.323297 3.870457 40 H 6.937741 2.571416 2.606653 5.834596 5.070310 41 H 8.340401 5.191427 2.595570 4.751839 5.414042 42 H 5.801130 3.097571 5.820390 4.844239 2.129021 43 H 2.454608 6.801171 11.090881 6.153124 6.660140 44 H 8.040633 6.154519 6.757734 4.641764 3.128502 45 H 4.447792 8.705712 12.659864 7.039024 8.048879 46 H 4.889544 7.363807 10.092867 3.864623 5.861355 47 H 6.789966 10.845338 14.507984 8.483658 9.690507 48 H 7.106666 9.822333 12.349213 6.127803 7.988309 6 7 8 9 10 6 N 0.000000 7 N 5.121796 0.000000 8 N 6.964953 2.256122 0.000000 9 N 7.608766 10.655448 12.721954 0.000000 10 C 3.195919 2.982549 4.421959 10.311330 0.000000 11 C 2.488347 4.473783 5.861446 10.036096 1.558918 12 C 3.528812 2.427909 3.602809 10.310052 1.548845 13 C 4.646938 3.363326 4.198161 11.761058 1.535929 14 C 3.029329 5.405039 6.924159 10.111823 2.552272 15 C 1.295592 4.928675 6.478723 8.865632 2.544698 16 C 5.504936 4.192106 4.362492 12.865830 2.575323 17 C 5.470284 3.664818 4.528345 12.151151 2.546784 18 C 1.378549 6.013118 7.780639 6.865786 4.402709 19 C 6.837839 5.089861 4.836096 14.165618 3.864745 20 C 6.809660 4.652811 4.986149 13.508526 3.841014 21 C 6.030301 2.199810 1.321419 12.254447 3.531820 22 C 2.312848 6.490448 7.962314 7.771448 4.785398 23 C 7.377147 5.258674 5.110337 14.434658 4.329455 24 C 2.455485 6.715969 8.640981 5.390403 5.502306 25 C 6.431166 1.322215 1.354708 11.759610 4.084251 26 C 3.734869 7.945929 9.785774 4.831994 6.806064 27 C 2.833246 6.435665 8.537284 4.834921 5.525450 28 C 4.871058 8.785954 10.706638 3.509047 7.895124 29 C 4.216244 7.442395 9.574676 3.511966 6.817192 30 C 5.065679 8.563149 10.612015 2.595417 7.902015 31 C 6.467326 9.690471 11.755203 1.159536 9.222250 32 H 3.326910 4.964706 5.975088 10.935297 2.142043 33 H 2.936145 2.715478 4.201364 9.316507 2.161850 34 H 3.957958 3.303872 3.918313 10.946886 2.197092 35 H 2.795686 5.325164 7.103164 9.321155 2.823315 36 H 4.062474 5.509101 6.830700 11.069853 2.769259 37 H 3.273254 6.411137 7.882495 10.185893 3.500098 38 H 3.756145 2.001384 4.092850 9.610875 1.934247 39 H 5.236985 3.572340 4.858632 11.445095 2.706872 40 H 7.574276 5.905844 5.351400 15.008535 4.727035 41 H 7.550149 5.245229 5.600189 13.917828 4.710083 42 H 6.351541 3.227485 2.150391 12.850294 3.920031 43 H 3.354874 7.336293 8.706474 7.738171 5.801578 44 H 7.157095 2.100975 2.148626 11.960618 4.924214 45 H 4.091565 8.405219 10.096605 5.634338 7.117411 46 H 2.458073 5.626205 7.795023 5.655193 4.718213 47 H 5.835737 9.765859 11.626202 3.488179 8.885233 48 H 4.848437 7.527389 9.715717 3.493030 7.128393 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863948 4.489797 17 C 3.555958 3.645979 1.394717 3.616388 4.904883 18 C 3.670941 4.385934 5.882257 4.290349 2.217115 19 C 4.451207 4.387506 2.448527 4.884609 5.827832 20 C 4.733974 4.805459 2.437880 4.682200 6.159808 21 C 4.826382 2.529662 3.451428 6.031447 5.402813 22 C 3.915480 4.530431 6.172732 4.771728 2.436427 23 C 5.072798 5.079144 2.793636 5.204051 6.524029 24 C 4.935869 5.490847 7.009850 5.344602 3.583562 25 C 5.611927 3.472435 4.080329 6.529031 6.168005 26 C 6.158714 6.669432 8.315887 6.586316 4.723245 27 C 5.211500 5.672421 6.991373 5.420253 4.117483 28 C 7.349476 7.778487 9.410134 7.667376 5.971331 29 C 6.572353 6.939332 8.257685 6.687219 5.502447 30 C 7.529361 7.897841 9.386764 7.713463 6.299076 31 C 8.909714 9.219977 10.687361 9.026560 7.716496 32 H 1.094018 2.828865 2.627413 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617412 34 H 2.742321 1.089220 2.867183 4.223691 3.050070 35 H 2.163913 4.176489 3.550956 1.090368 2.747185 36 H 2.171227 4.247190 2.714196 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726992 38 H 3.221839 2.417876 2.722722 3.769855 3.749321 39 H 3.734435 3.886458 2.127910 3.601462 4.925731 40 H 5.168283 5.065817 3.424042 5.673246 6.472389 41 H 5.612471 5.716069 3.422344 5.377189 7.015081 42 H 4.980529 2.865936 3.743285 6.268888 5.552624 43 H 4.951116 5.401039 7.171642 5.816144 3.496374 44 H 6.468724 4.455439 4.879423 7.253235 7.020774 45 H 6.341736 6.891264 8.599828 6.866343 4.849564 46 H 4.559780 5.025089 6.126373 4.693606 3.710015 47 H 8.288348 8.705797 10.403386 8.627828 6.867908 48 H 7.036812 7.339156 8.491978 7.036350 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621683 6.789943 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487641 4.161117 6.813678 4.212246 4.793784 22 C 6.644310 7.271891 1.367388 7.998520 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888416 7.760677 1.475648 9.242648 9.133603 25 C 4.662731 4.193661 7.295963 5.277357 4.855289 26 C 9.112949 9.125327 2.510953 10.478899 10.492746 27 C 8.055393 7.514499 2.481610 9.363023 8.893294 28 C 10.298849 10.110877 3.780989 11.657798 11.491548 29 C 9.372022 8.678043 3.761301 10.661649 10.045531 30 C 10.417456 9.913665 4.270407 11.743410 11.291774 31 C 11.764004 11.132002 5.706261 13.075031 12.499809 32 H 2.754740 3.832052 4.311445 3.978484 4.800758 33 H 4.136267 4.474364 3.591147 5.461128 5.727016 34 H 2.925696 4.169655 4.659766 4.208704 5.169073 35 H 4.587822 3.832101 4.098135 5.611679 4.994788 36 H 3.412841 2.987128 5.353035 4.197500 3.843645 37 H 4.583993 4.616383 4.323894 5.549645 5.573304 38 H 4.000692 2.892917 4.896592 5.052337 4.206134 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638623 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383801 4.640788 7.060560 4.035261 5.154154 43 H 7.560146 8.308712 2.211072 8.903833 9.563800 44 H 5.548154 4.734380 8.026700 6.045167 5.287510 45 H 9.254172 9.528921 2.741253 10.620368 10.868865 46 H 7.274278 6.540496 2.666888 8.539889 7.911076 47 H 11.240563 11.147391 4.656993 12.607111 12.525797 48 H 9.695858 8.747325 4.628862 10.931717 10.082729 21 22 23 24 25 21 C 0.000000 22 C 6.862500 0.000000 23 C 4.793712 8.833709 0.000000 24 C 7.811149 2.540008 9.774894 0.000000 25 C 2.087925 7.700477 5.339134 7.992444 0.000000 26 C 8.931678 3.037014 11.082743 1.399785 9.188718 27 C 7.878767 3.763275 9.707780 1.399728 7.698335 28 C 9.957200 4.417221 12.178445 2.421144 10.001338 29 C 9.021361 4.947067 10.936424 2.420534 8.646602 30 C 9.999433 5.212814 12.114625 2.794988 9.757104 31 C 11.228751 6.624936 13.385365 4.230869 10.833736 32 H 4.830909 4.224760 4.834278 5.692924 5.969448 33 H 3.244511 3.825848 6.113913 4.578349 3.881779 34 H 2.647959 4.482020 5.158035 5.913675 4.134851 35 H 6.334692 4.872574 5.753844 4.900594 6.506167 36 H 6.022779 5.793859 4.352262 6.403392 6.492635 37 H 6.910360 4.664211 5.962954 5.391208 7.550671 38 H 3.711068 5.643523 5.102304 5.563298 3.195962 39 H 4.619203 7.250473 3.371472 7.377848 4.220340 40 H 4.692908 8.503456 2.160548 9.962298 5.997875 41 H 5.606974 9.411280 2.142773 9.805368 5.342055 42 H 1.080417 6.904659 4.870588 8.178498 3.147410 43 H 7.598925 1.079762 9.802714 2.944435 8.502125 44 H 3.131663 8.541822 5.902467 8.587353 1.080221 45 H 9.148755 2.750426 11.338871 2.161119 9.630560 46 H 7.193369 4.020106 8.789904 2.144556 6.896548 47 H 10.856451 5.083091 13.175903 3.404638 10.961717 48 H 9.290632 5.885378 11.076347 3.404059 8.677654 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807957 6.138676 8.075135 7.516943 8.387214 33 H 5.718874 4.781637 6.787708 6.016371 6.916916 34 H 6.978582 6.316674 8.182714 7.624165 8.468782 35 H 6.199235 4.730696 7.145892 5.910418 7.024126 36 H 7.666250 6.397457 8.729708 7.633946 8.718054 37 H 6.498508 5.637264 7.608774 6.883684 7.779340 38 H 6.920270 5.144993 7.755571 6.216024 7.451771 39 H 8.770520 6.954155 9.648409 8.025148 9.319312 40 H 11.140754 10.190194 12.368401 11.516017 12.542546 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231419 8.412724 10.340136 9.613944 10.515516 43 H 2.935195 4.300474 4.264967 5.302317 5.289529 44 H 9.786361 8.143353 10.491167 8.971776 10.120282 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229722 3.324490 0.000000 34 H 9.832244 2.600317 1.779572 0.000000 35 H 8.272781 3.058828 4.255709 4.717502 0.000000 36 H 10.003943 2.497818 4.736510 4.539456 1.776682 37 H 9.097633 2.479705 4.891960 4.857301 1.774825 38 H 8.616275 4.034446 2.553444 3.474545 3.463088 39 H 10.468845 4.281070 4.507419 4.623640 3.497837 40 H 13.900815 4.514714 6.141009 4.682633 6.493139 41 H 12.953331 5.773578 6.576042 6.170922 5.545561 42 H 11.793707 4.750615 3.640971 2.545055 6.731802 43 H 6.630673 5.161703 4.657652 5.256102 5.930991 44 H 11.100986 6.907147 4.770755 5.186336 7.115283 45 H 4.585071 6.837365 5.980163 7.034231 6.637946 46 H 4.601958 5.569613 4.236490 5.782434 3.917436 47 H 2.672986 8.953388 7.704747 9.042226 8.149793 48 H 2.675109 8.045879 6.466964 8.128965 6.150946 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805639 0.000000 39 H 3.106216 4.656188 2.418282 0.000000 40 H 5.015892 6.213988 6.027254 4.947688 0.000000 41 H 4.496409 6.265191 4.757436 2.498574 4.295687 42 H 6.249199 7.040894 4.525799 5.268864 4.283315 43 H 6.834159 5.632776 6.630881 8.308570 9.340945 44 H 7.179365 8.307599 3.721487 4.599631 6.795816 45 H 7.954323 6.668964 7.476463 9.284420 11.194587 46 H 5.593588 5.068796 4.187076 5.924867 9.419189 47 H 9.702679 8.500461 8.802332 10.710312 13.280692 48 H 7.897309 7.324983 6.270141 7.989281 11.843311 41 42 43 44 45 41 H 0.000000 42 H 6.057141 0.000000 43 H 10.454125 7.573260 0.000000 44 H 5.576992 4.162660 9.346196 0.000000 45 H 11.632314 9.326104 2.300803 10.309582 0.000000 46 H 8.412645 7.795505 4.762599 7.312965 4.292191 47 H 13.167650 11.193219 4.724831 11.460968 2.458079 48 H 10.446751 9.977084 6.318503 8.879685 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832797 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0784200306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0362364841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 -0.000001382 -0.000000987 2 9 -0.000000002 -0.000000999 -0.000000463 3 9 -0.000000048 0.000000722 -0.000000371 4 8 0.000000038 0.000000727 0.000000174 5 7 0.000000051 -0.000000536 0.000001228 6 7 0.000000132 -0.000000129 -0.000000572 7 7 -0.000000012 0.000000257 0.000001548 8 7 0.000000055 -0.000000388 0.000001935 9 7 -0.000000022 0.000000911 0.000000523 10 6 -0.000000048 0.000000054 0.000000051 11 6 -0.000000003 -0.000000109 -0.000000864 12 6 0.000000016 -0.000000555 0.000000510 13 6 -0.000000024 0.000000236 -0.000000268 14 6 -0.000000029 0.000000434 -0.000001362 15 6 -0.000000048 -0.000000560 -0.000000587 16 6 -0.000000000 -0.000000335 -0.000000198 17 6 -0.000000015 0.000000963 -0.000000038 18 6 -0.000000012 -0.000000587 -0.000000519 19 6 0.000000047 -0.000000133 -0.000000378 20 6 -0.000000054 0.000001113 -0.000000112 21 6 0.000000092 -0.000000733 0.000001499 22 6 0.000000103 -0.000001343 -0.000000661 23 6 0.000000041 0.000000621 -0.000000376 24 6 0.000000031 -0.000000283 -0.000000309 25 6 -0.000000097 0.000000297 0.000002110 26 6 0.000000039 -0.000000673 -0.000000388 27 6 -0.000000032 0.000000440 -0.000000011 28 6 -0.000000044 -0.000000374 -0.000000139 29 6 -0.000000009 0.000000688 0.000000220 30 6 0.000000024 0.000000366 0.000000066 31 6 -0.000000045 0.000000638 0.000000320 32 1 0.000000013 -0.000000587 -0.000000999 33 1 0.000000014 -0.000000586 0.000000638 34 1 0.000000018 -0.000001079 0.000000292 35 1 0.000000000 0.000000908 -0.000001127 36 1 -0.000000017 0.000000734 -0.000001410 37 1 -0.000000020 0.000000305 -0.000001865 38 1 -0.000000034 0.000000734 0.000000754 39 1 -0.000000056 0.000001364 0.000000104 40 1 0.000000003 -0.000000580 -0.000000535 41 1 -0.000000037 0.000001688 -0.000000046 42 1 -0.000000008 -0.000001224 0.000001282 43 1 0.000000046 -0.000001753 -0.000000743 44 1 -0.000000023 0.000000624 0.000002491 45 1 0.000000005 -0.000001206 -0.000000629 46 1 -0.000000012 0.000000694 0.000000041 47 1 0.000000026 -0.000000643 -0.000000242 48 1 -0.000000034 0.000001260 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000700 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 0.000000033 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 25 26 34 64 83 85 88 95 DE= 2.82D-11 DEPred=-1.58D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00188 0.00241 0.00256 0.00378 0.00453 Eigenvalues --- 0.00573 0.01025 0.01182 0.01485 0.01561 Eigenvalues --- 0.01679 0.01805 0.01893 0.01965 0.02096 Eigenvalues --- 0.02148 0.02154 0.02167 0.02179 0.02189 Eigenvalues --- 0.02199 0.02207 0.02213 0.02239 0.02272 Eigenvalues --- 0.02274 0.02284 0.02345 0.02370 0.02456 Eigenvalues --- 0.02520 0.02915 0.03047 0.03874 0.04738 Eigenvalues --- 0.04829 0.05077 0.05281 0.05598 0.05673 Eigenvalues --- 0.05691 0.05815 0.06367 0.06721 0.07255 Eigenvalues --- 0.07916 0.08089 0.08333 0.09226 0.12212 Eigenvalues --- 0.13420 0.14158 0.15203 0.15677 0.15695 Eigenvalues --- 0.15873 0.15952 0.15979 0.15998 0.16003 Eigenvalues --- 0.16013 0.16022 0.16102 0.16319 0.16720 Eigenvalues --- 0.17133 0.18846 0.19798 0.21548 0.21920 Eigenvalues --- 0.22464 0.22757 0.22837 0.23432 0.23659 Eigenvalues --- 0.24088 0.24243 0.24535 0.24874 0.25067 Eigenvalues --- 0.25497 0.25825 0.26115 0.26939 0.27168 Eigenvalues --- 0.28271 0.28516 0.29682 0.30869 0.31388 Eigenvalues --- 0.32353 0.32858 0.33483 0.34013 0.34375 Eigenvalues --- 0.34507 0.34612 0.34829 0.34857 0.35231 Eigenvalues --- 0.35376 0.35478 0.35502 0.35527 0.35638 Eigenvalues --- 0.35643 0.35801 0.36088 0.36236 0.36510 Eigenvalues --- 0.36747 0.38520 0.41196 0.42217 0.42358 Eigenvalues --- 0.42997 0.43106 0.44272 0.45736 0.46080 Eigenvalues --- 0.46573 0.46990 0.47143 0.47537 0.47620 Eigenvalues --- 0.47896 0.48979 0.49320 0.50330 0.51114 Eigenvalues --- 0.52792 0.53426 0.54919 0.55841 0.60928 Eigenvalues --- 0.63087 0.65296 1.27659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.55127043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87560055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 -0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A56 2.21321 -0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 0.00000 0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 -0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.574656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719686 2.594769 2 9 0 -3.548505 -0.954857 1.778522 3 9 0 -6.994529 -0.945079 -1.383008 4 8 0 -0.814691 0.222601 -1.278018 5 7 0 -2.097961 2.014385 0.698591 6 7 0 1.549815 -1.063089 0.252814 7 7 0 -1.832689 2.723078 -0.422898 8 7 0 -3.638148 3.568438 0.633403 9 7 0 8.612159 1.019663 -1.665192 10 6 0 -1.509664 -0.228781 -0.144023 11 6 0 -0.881542 -1.592045 0.276925 12 6 0 -1.347342 0.810983 0.992402 13 6 0 -2.997373 -0.431835 -0.467395 14 6 0 -0.813224 -2.562893 -0.906245 15 6 0 0.483073 -1.423728 0.893565 16 6 0 -3.942579 -0.781212 0.494752 17 6 0 -3.470304 -0.266408 -1.769011 18 6 0 2.649743 -0.992350 1.080793 19 6 0 -5.287164 -0.959104 0.221174 20 6 0 -4.810815 -0.435672 -2.096710 21 6 0 -3.181670 2.524955 1.303417 22 6 0 2.404305 -1.311066 2.387671 23 6 0 -5.698474 -0.778911 -1.090283 24 6 0 3.943161 -0.575762 0.505414 25 6 0 -2.782865 3.642506 -0.414565 26 6 0 5.141583 -0.713955 1.215404 27 6 0 3.975170 -0.026263 -0.781546 28 6 0 6.343823 -0.303479 0.662331 29 6 0 5.172809 0.385603 -1.344649 30 6 0 6.363292 0.250367 -0.622612 31 6 0 7.607162 0.675804 -1.200146 32 1 0 -1.539508 -2.010873 1.044088 33 1 0 -0.290333 1.069781 1.080953 34 1 0 -1.705029 0.422715 1.945140 35 1 0 -0.146063 -2.170472 -1.674232 36 1 0 -1.805643 -2.709196 -1.339316 37 1 0 -0.434462 -3.531933 -0.572755 38 1 0 -0.993022 1.173796 -1.371692 39 1 0 -2.753563 -0.004766 -2.537702 40 1 0 -5.985368 -1.226440 1.003846 41 1 0 -5.166830 -0.304922 -3.111215 42 1 0 -3.589807 2.111625 2.214396 43 1 0 3.087505 -1.316014 3.223793 44 1 0 -2.853490 4.391704 -1.189544 45 1 0 5.144374 -1.157868 2.205025 46 1 0 3.046708 0.073292 -1.331492 47 1 0 7.268796 -0.414871 1.216627 48 1 0 5.191321 0.813053 -2.340795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441136 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606248 4.266449 6.290063 0.000000 5 N 5.064243 3.476598 6.088338 2.960448 0.000000 6 N 2.560557 5.322815 8.700324 3.096342 4.793311 7 N 5.959189 4.617086 6.404824 2.831949 1.352904 8 N 7.145788 4.666855 5.975202 4.777036 2.188951 9 N 9.352722 12.792171 15.732404 9.468406 11.012883 10 C 3.850637 2.894864 5.668501 1.404521 2.467364 11 C 2.837049 3.126259 6.367303 2.390661 3.829337 12 C 3.656286 2.929385 6.373150 2.405144 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855251 14 C 3.925566 4.156382 6.407274 2.810195 5.017721 15 C 1.747183 4.154108 7.831118 3.018338 4.303530 16 C 5.225514 1.354072 3.587092 3.732832 3.355522 17 C 6.241872 3.614563 3.609674 2.744537 3.629656 18 C 2.536185 6.237509 9.954121 4.363760 5.632693 19 C 6.530943 2.334156 2.342795 4.862820 4.386409 20 C 7.387509 4.108576 2.353183 4.131899 4.601746 21 C 5.927758 3.531201 5.813424 4.191328 1.341984 22 C 1.717087 5.994489 10.133610 5.113839 5.846539 23 C 7.486018 3.589340 1.339051 4.988948 4.895536 24 C 3.984184 7.608521 11.105656 5.143459 6.575814 25 C 7.091297 5.150882 6.302533 4.039184 2.087819 26 C 4.712210 8.711645 12.413314 6.524683 7.753833 27 C 4.967134 8.001370 11.024530 4.821948 6.575558 28 C 6.085796 9.976389 13.509504 7.435458 8.754286 29 C 6.286280 9.360147 12.239946 5.990089 7.726050 30 C 6.763713 10.269456 13.432746 7.207896 8.743577 31 C 8.195602 11.661065 14.692518 8.434398 9.979299 32 H 2.780064 2.385504 6.064978 3.302415 4.078473 33 H 3.339749 3.898904 7.421388 2.560744 2.075090 34 H 3.322107 2.307352 6.397362 3.349850 2.059538 35 H 4.385149 4.997583 6.963324 2.516117 5.191649 36 H 4.794234 3.979470 5.480744 3.095348 5.152741 37 H 3.836550 4.676226 7.098084 3.839075 5.928339 38 H 5.209729 4.580994 6.364577 0.972290 2.492699 39 H 6.446266 4.490478 4.494808 2.323300 3.870449 40 H 6.937736 2.571416 2.606653 5.834597 5.070312 41 H 8.340398 5.191427 2.595570 4.751842 5.414034 42 H 5.801106 3.097581 5.820385 4.844238 2.129021 43 H 2.454607 6.801167 11.090879 6.153111 6.660124 44 H 8.040605 6.154525 6.757727 4.641761 3.128502 45 H 4.447791 8.705703 12.659866 7.039015 8.048847 46 H 4.889547 7.363838 10.092877 3.864655 5.861459 47 H 6.789965 10.845336 14.507986 8.483655 9.690500 48 H 7.106668 9.822364 12.349223 6.127831 7.988410 6 7 8 9 10 6 N 0.000000 7 N 5.121814 0.000000 8 N 6.964973 2.256122 0.000000 9 N 7.608765 10.655504 12.722021 0.000000 10 C 3.195929 2.982547 4.421958 10.311346 0.000000 11 C 2.488347 4.473782 5.861446 10.036094 1.558918 12 C 3.528832 2.427909 3.602809 10.310092 1.548844 13 C 4.646945 3.363323 4.198159 11.761071 1.535929 14 C 3.029320 5.405037 6.924156 10.111802 2.552272 15 C 1.295592 4.928674 6.478724 8.865632 2.544698 16 C 5.504941 4.192107 4.362495 12.865844 2.575323 17 C 5.470290 3.664810 4.528335 12.151159 2.546785 18 C 1.378549 6.013126 7.780650 6.865787 4.402713 19 C 6.837843 5.089862 4.836097 14.165630 3.864744 20 C 6.809664 4.652804 4.986138 13.508532 3.841014 21 C 6.030321 2.199810 1.321419 12.254507 3.531819 22 C 2.312847 6.490434 7.962302 7.771451 4.785391 23 C 7.377151 5.258671 5.110331 14.434666 4.329455 24 C 2.455484 6.715993 8.641008 5.390403 5.502315 25 C 6.431185 1.322215 1.354708 11.759674 4.084250 26 C 3.734873 7.945923 9.785770 4.831994 6.806065 27 C 2.833241 6.435739 8.537363 4.834921 5.525473 28 C 4.871060 8.785962 10.706649 3.509047 7.895128 29 C 4.216240 7.442474 9.574764 3.511966 6.817215 30 C 5.065679 8.563194 10.612067 2.595417 7.902029 31 C 6.467326 9.690523 11.755264 1.159536 9.222266 32 H 3.326909 4.964705 5.975087 10.935295 2.142043 33 H 2.936170 2.715478 4.201364 9.316554 2.161850 34 H 3.957978 3.303872 3.918313 10.946926 2.197092 35 H 2.795676 5.325164 7.103163 9.321131 2.823316 36 H 4.062467 5.509097 6.830695 11.069832 2.769258 37 H 3.273241 6.411136 7.882493 10.185862 3.500098 38 H 3.756154 2.001381 4.092849 9.610900 1.934247 39 H 5.236992 3.572329 4.858620 11.445102 2.706874 40 H 7.574280 5.905847 5.351404 15.008549 4.727034 41 H 7.550153 5.245219 5.600175 13.917831 4.710084 42 H 6.351562 3.227485 2.150391 12.850353 3.920031 43 H 3.354874 7.336275 8.706457 7.738176 5.801570 44 H 7.157113 2.100975 2.148626 11.960686 4.924212 45 H 4.091573 8.405185 10.096566 5.634337 7.117404 46 H 2.458064 5.626316 7.795137 5.655193 4.718247 47 H 5.835741 9.765849 11.626192 3.488179 8.885233 48 H 4.848431 7.527499 9.715839 3.493030 7.128424 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174090 3.085125 1.393272 3.863942 4.489797 17 C 3.555961 3.645976 1.394717 3.616391 4.904884 18 C 3.670941 4.385945 5.882260 4.290346 2.217115 19 C 4.451206 4.387505 2.448527 4.884604 5.827832 20 C 4.733977 4.805456 2.437880 4.682202 6.159809 21 C 4.826382 2.529662 3.451426 6.031446 5.402815 22 C 3.915480 4.530422 6.172728 4.771734 2.436427 23 C 5.072799 5.079143 2.793636 5.204050 6.524030 24 C 4.935869 5.490869 7.009856 5.344593 3.583562 25 C 5.611926 3.472435 4.080326 6.529029 6.168005 26 C 6.158718 6.669431 8.315888 6.586326 4.723248 27 C 5.211495 5.672478 6.991389 5.420217 4.117480 28 C 7.349479 7.778495 9.410138 7.667379 5.971333 29 C 6.572348 6.939389 8.257702 6.687183 5.502445 30 C 7.529360 7.897875 9.386774 7.713447 6.299076 31 C 8.909712 9.220015 10.687373 9.026541 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111453 33 H 2.842764 1.091827 3.461256 4.173571 2.617414 34 H 2.742322 1.089221 2.867182 4.223691 3.050074 35 H 2.163913 4.176491 3.550955 1.090368 2.747184 36 H 2.171226 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417874 2.722724 3.769856 3.749316 39 H 3.734440 3.886455 2.127910 3.601470 4.925734 40 H 5.168281 5.065818 3.424042 5.673239 6.472389 41 H 5.612475 5.716065 3.422344 5.377194 7.015083 42 H 4.980530 2.865937 3.743284 6.268887 5.552628 43 H 4.951116 5.401026 7.171636 5.816150 3.496374 44 H 6.468722 4.455439 4.879419 7.253232 7.020772 45 H 6.341745 6.891241 8.599825 6.866372 4.849570 46 H 4.559770 5.025171 6.126396 4.693547 3.710009 47 H 8.288353 8.705793 10.403386 8.627841 6.867911 48 H 7.036804 7.339231 8.492001 7.036299 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789945 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487644 4.161109 6.813690 4.212247 4.793776 22 C 6.644308 7.271888 1.367388 7.998518 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888423 7.760682 1.475648 9.242654 9.133607 25 C 4.662733 4.193651 7.295973 5.277357 4.855279 26 C 9.112950 9.125329 2.510954 10.478901 10.492749 27 C 8.055410 7.514509 2.481610 9.363037 8.893301 28 C 10.298853 10.110880 3.780989 11.657801 11.491551 29 C 9.372041 8.678053 3.761301 10.661664 10.045539 30 C 10.417468 9.913673 4.270407 11.743421 11.291780 31 C 11.764017 11.132010 5.706262 13.075042 12.499815 32 H 2.754739 3.832056 4.311446 3.978484 4.800763 33 H 4.136267 4.474362 3.591160 5.461128 5.727014 34 H 2.925696 4.169653 4.659779 4.208703 5.169071 35 H 4.587817 3.832104 4.098130 5.611675 4.994790 36 H 3.412833 2.987131 5.353032 4.197492 3.843647 37 H 4.583986 4.616386 4.323890 5.549639 5.573306 38 H 4.000694 2.892919 4.896591 5.052340 4.206137 39 H 3.348493 1.083079 6.577579 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383804 4.640782 7.060574 4.035262 5.154146 43 H 7.560142 8.308708 2.211072 8.903830 9.563797 44 H 5.548155 4.734369 8.026708 6.045167 5.287498 45 H 9.254167 9.528921 2.741254 10.620365 10.868867 46 H 7.274303 6.540510 2.666888 8.539909 7.911086 47 H 11.240562 11.147393 4.656993 12.607112 12.525800 48 H 9.695882 8.747338 4.628862 10.931737 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862491 0.000000 23 C 4.793707 8.833707 0.000000 24 C 7.811176 2.540008 9.774899 0.000000 25 C 2.087925 7.700464 5.339129 7.992470 0.000000 26 C 8.931675 3.037012 11.082745 1.399785 9.188712 27 C 7.878841 3.763280 9.707790 1.399728 7.698414 28 C 9.957211 4.417220 12.178449 2.421144 10.001347 29 C 9.021441 4.947071 10.936434 2.420534 8.646689 30 C 9.999482 5.212816 12.114633 2.794989 9.757155 31 C 11.228806 6.624938 13.385373 4.230869 10.833795 32 H 4.830909 4.224761 4.834281 5.692924 5.969447 33 H 3.244511 3.825836 6.113912 4.578376 3.881779 34 H 2.647959 4.482015 5.158033 5.913697 4.134851 35 H 6.334693 4.872578 5.753843 4.900583 6.506166 36 H 6.022775 5.793864 4.352259 6.403383 6.492630 37 H 6.910359 4.664222 5.962952 5.391195 7.550669 38 H 3.711067 5.643508 5.102307 5.563307 3.195960 39 H 4.619194 7.250470 3.371472 7.377852 4.220327 40 H 4.692912 8.503455 2.160548 9.962305 5.997879 41 H 5.606963 9.411278 2.142773 9.805371 5.342040 42 H 1.080417 6.904653 4.870583 8.178526 3.147410 43 H 7.598910 1.079762 9.802712 2.944437 8.502106 44 H 3.131663 8.541807 5.902461 8.587378 1.080221 45 H 9.148720 2.750419 11.338872 2.161119 9.630522 46 H 7.193475 4.020112 8.789917 2.144556 6.896664 47 H 10.856443 5.083088 13.175905 3.404638 10.961706 48 H 9.290741 5.885383 11.076360 3.404059 8.677776 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138672 8.075137 7.516938 8.387213 33 H 5.718872 4.781708 6.787718 6.016441 6.916957 34 H 6.978583 6.316728 8.182724 7.624220 8.468816 35 H 6.199245 4.730653 7.145895 5.910375 7.024106 36 H 7.666259 6.397423 8.729711 7.633911 8.718037 37 H 6.498522 5.637213 7.608778 6.883632 7.779315 38 H 6.920263 5.145031 7.755571 6.216064 7.451791 39 H 8.770523 6.954163 9.648413 8.025156 9.319319 40 H 11.140756 10.190209 12.368405 11.516033 12.542557 41 H 11.187060 9.438282 12.113413 10.512169 11.808692 42 H 9.231417 8.412795 10.340147 9.614021 10.515564 43 H 2.935190 4.300483 4.264965 5.302325 5.289533 44 H 9.786354 8.143433 10.491175 8.971866 10.120334 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229767 3.324489 0.000000 34 H 9.832282 2.600316 1.779572 0.000000 35 H 8.272759 3.058828 4.255713 4.717504 0.000000 36 H 10.003924 2.497819 4.736511 4.539454 1.776682 37 H 9.097604 2.479705 4.891962 4.857302 1.774825 38 H 8.616298 4.034446 2.553440 3.474543 3.463090 39 H 10.468852 4.281076 4.507418 4.623639 3.497845 40 H 13.900827 4.514712 6.141010 4.682633 6.493134 41 H 12.953335 5.773584 6.576040 6.170919 5.545565 42 H 11.793761 4.750615 3.640970 2.545056 6.731802 43 H 6.630677 5.161704 4.657635 5.256092 5.930996 44 H 11.101048 6.907145 4.770755 5.186336 7.115282 45 H 4.585070 6.837373 5.980133 7.034209 6.637976 46 H 4.601958 5.569605 4.236593 5.782509 3.917363 47 H 2.672987 8.953391 7.704741 9.042224 8.149806 48 H 2.675109 8.045872 6.467055 8.129037 6.150885 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967245 4.805640 0.000000 39 H 3.106224 4.656195 2.418283 0.000000 40 H 5.015883 6.213979 6.027257 4.947688 0.000000 41 H 4.496414 6.265196 4.757438 2.498573 4.295687 42 H 6.249195 7.040893 4.525798 5.268857 4.283319 43 H 6.834165 5.632790 6.630862 8.308566 9.340943 44 H 7.179359 8.307596 3.721485 4.599615 6.795819 45 H 7.954351 6.669007 7.476442 9.284423 11.194583 46 H 5.593533 5.068715 4.187141 5.924878 9.419210 47 H 9.702691 8.500480 8.802324 10.710315 13.280693 48 H 7.897259 7.324910 6.270199 7.989291 11.843333 41 42 43 44 45 41 H 0.000000 42 H 6.057131 0.000000 43 H 10.454122 7.573248 0.000000 44 H 5.576976 4.162659 9.346176 0.000000 45 H 11.632319 9.326071 2.300785 10.309543 0.000000 46 H 8.412649 7.795606 4.762610 7.313082 4.292191 47 H 13.167654 11.193212 4.724825 11.460956 2.458078 48 H 10.446755 9.977187 6.318514 8.879814 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0780249970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0358414565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3109. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3109. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2803 2459. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000010 -0.000001460 -0.000000996 2 9 -0.000000032 -0.000000990 -0.000000448 3 9 -0.000000036 0.000000735 -0.000000366 4 8 -0.000000036 0.000000627 0.000000080 5 7 0.000000033 -0.000000261 0.000001378 6 7 0.000000109 -0.000000123 -0.000000492 7 7 -0.000000137 0.000000232 0.000001527 8 7 0.000000129 -0.000000358 0.000001957 9 7 0.000000010 0.000000931 0.000000506 10 6 0.000000025 -0.000000052 0.000000010 11 6 -0.000000047 -0.000000133 -0.000000785 12 6 -0.000000004 -0.000000490 0.000000561 13 6 0.000000028 0.000000238 -0.000000324 14 6 0.000000002 0.000000438 -0.000001354 15 6 -0.000000021 -0.000000548 -0.000000627 16 6 -0.000000048 -0.000000327 -0.000000202 17 6 0.000000041 0.000000943 0.000000016 18 6 -0.000000067 -0.000000587 -0.000000569 19 6 0.000000030 -0.000000128 -0.000000386 20 6 -0.000000098 0.000001120 -0.000000107 21 6 0.000000011 -0.000000950 0.000001506 22 6 0.000000094 -0.000001299 -0.000000673 23 6 0.000000042 0.000000582 -0.000000342 24 6 -0.000000004 -0.000000279 -0.000000343 25 6 -0.000000055 0.000000368 0.000002044 26 6 0.000000057 -0.000000651 -0.000000424 27 6 0.000000006 0.000000425 -0.000000010 28 6 -0.000000002 -0.000000370 -0.000000211 29 6 0.000000011 0.000000734 0.000000268 30 6 0.000000001 0.000000348 0.000000107 31 6 -0.000000110 0.000000609 0.000000346 32 1 0.000000079 -0.000000591 -0.000001061 33 1 0.000000012 -0.000000621 0.000000658 34 1 0.000000011 -0.000001067 0.000000316 35 1 -0.000000021 0.000000914 -0.000001118 36 1 -0.000000020 0.000000727 -0.000001402 37 1 -0.000000012 0.000000301 -0.000001867 38 1 -0.000000070 0.000000741 0.000000658 39 1 0.000000052 0.000001388 0.000000096 40 1 0.000000007 -0.000000561 -0.000000543 41 1 -0.000000034 0.000001674 -0.000000045 42 1 0.000000021 -0.000001195 0.000001287 43 1 0.000000045 -0.000001771 -0.000000702 44 1 -0.000000004 0.000000644 0.000002482 45 1 0.000000029 -0.000001254 -0.000000650 46 1 -0.000000000 0.000000741 0.000000079 47 1 0.000000013 -0.000000694 -0.000000287 48 1 -0.000000028 0.000001302 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002482 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000054 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 25 26 34 64 72 83 85 88 96 DE= 1.27D-11 DEPred=-1.57D-11 R=-8.09D-01 Trust test=-8.09D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00205 0.00229 0.00278 0.00373 0.00483 Eigenvalues --- 0.00583 0.01027 0.01119 0.01475 0.01567 Eigenvalues --- 0.01693 0.01806 0.01887 0.01970 0.02093 Eigenvalues --- 0.02123 0.02150 0.02168 0.02178 0.02189 Eigenvalues --- 0.02204 0.02207 0.02214 0.02240 0.02273 Eigenvalues --- 0.02275 0.02284 0.02340 0.02373 0.02431 Eigenvalues --- 0.02513 0.02910 0.03115 0.03860 0.04739 Eigenvalues --- 0.04826 0.05109 0.05288 0.05584 0.05680 Eigenvalues --- 0.05684 0.05863 0.06362 0.06552 0.07402 Eigenvalues --- 0.08019 0.08097 0.09025 0.09210 0.12181 Eigenvalues --- 0.12748 0.14204 0.15159 0.15553 0.15693 Eigenvalues --- 0.15864 0.15954 0.15987 0.15996 0.16003 Eigenvalues --- 0.16022 0.16027 0.16104 0.16349 0.16655 Eigenvalues --- 0.17018 0.18611 0.19798 0.20869 0.21922 Eigenvalues --- 0.22449 0.22769 0.22840 0.23367 0.23564 Eigenvalues --- 0.24092 0.24194 0.24538 0.24862 0.25144 Eigenvalues --- 0.25479 0.25836 0.26186 0.26686 0.27164 Eigenvalues --- 0.28053 0.28804 0.29662 0.31063 0.31356 Eigenvalues --- 0.32101 0.32596 0.33129 0.34006 0.34350 Eigenvalues --- 0.34513 0.34613 0.34838 0.34908 0.35065 Eigenvalues --- 0.35300 0.35415 0.35489 0.35520 0.35584 Eigenvalues --- 0.35641 0.35653 0.35902 0.36162 0.36328 Eigenvalues --- 0.37326 0.38351 0.41290 0.41453 0.42409 Eigenvalues --- 0.42894 0.43125 0.44222 0.45681 0.46021 Eigenvalues --- 0.46352 0.46653 0.47063 0.47466 0.47660 Eigenvalues --- 0.47888 0.49218 0.49410 0.50255 0.51127 Eigenvalues --- 0.52659 0.53445 0.54737 0.55927 0.60859 Eigenvalues --- 0.62159 0.64529 1.27661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.90489098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05289128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 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-0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.048973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719739 2.594764 2 9 0 -3.548500 -0.954815 1.778539 3 9 0 -6.994542 -0.945060 -1.382970 4 8 0 -0.814695 0.222557 -1.278043 5 7 0 -2.097927 2.014388 0.698553 6 7 0 1.549806 -1.063095 0.252817 7 7 0 -1.832661 2.723058 -0.422951 8 7 0 -3.638094 3.568461 0.633359 9 7 0 8.612131 1.019758 -1.665151 10 6 0 -1.509662 -0.228800 -0.144033 11 6 0 -0.881549 -1.592063 0.276931 12 6 0 -1.347320 0.810980 0.992375 13 6 0 -2.997375 -0.431845 -0.467391 14 6 0 -0.813240 -2.562926 -0.906228 15 6 0 0.483068 -1.423750 0.893567 16 6 0 -3.942579 -0.781192 0.494769 17 6 0 -3.470312 -0.266440 -1.769008 18 6 0 2.649737 -0.992369 1.080793 19 6 0 -5.287168 -0.959073 0.221202 20 6 0 -4.810827 -0.435695 -2.096696 21 6 0 -3.181622 2.524981 1.303384 22 6 0 2.404307 -1.311111 2.387666 23 6 0 -5.698483 -0.778901 -1.090257 24 6 0 3.943151 -0.575761 0.505419 25 6 0 -2.782824 3.642500 -0.414622 26 6 0 5.141583 -0.714028 1.215376 27 6 0 3.975143 -0.026168 -0.781501 28 6 0 6.343819 -0.303529 0.662312 29 6 0 5.172779 0.385722 -1.344595 30 6 0 6.363273 0.250415 -0.622589 31 6 0 7.607138 0.675878 -1.200114 32 1 0 -1.539517 -2.010877 1.044099 33 1 0 -0.290308 1.069766 1.080915 34 1 0 -1.705005 0.422730 1.945121 35 1 0 -0.146071 -2.170522 -1.674217 36 1 0 -1.805660 -2.709220 -1.339301 37 1 0 -0.434493 -3.531968 -0.572725 38 1 0 -0.993021 1.173752 -1.371731 39 1 0 -2.753570 -0.004822 -2.537707 40 1 0 -5.985372 -1.226383 1.003883 41 1 0 -5.166845 -0.304963 -3.111202 42 1 0 -3.589753 2.111676 2.214377 43 1 0 3.087511 -1.316067 3.223784 44 1 0 -2.853448 4.391686 -1.189612 45 1 0 5.144384 -1.158022 2.204961 46 1 0 3.046674 0.073441 -1.331423 47 1 0 7.268802 -0.414979 1.216581 48 1 0 5.191279 0.813249 -2.340709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606270 4.266449 6.290059 0.000000 5 N 5.064279 3.476594 6.088342 2.960451 0.000000 6 N 2.560556 5.322807 8.700322 3.096336 4.793280 7 N 5.959227 4.617079 6.404821 2.831950 1.352905 8 N 7.145823 4.666851 5.975216 4.777040 2.188951 9 N 9.352718 12.792143 15.732399 9.468392 11.012799 10 C 3.850653 2.894865 5.668501 1.404521 2.467367 11 C 2.837048 3.126267 6.367304 2.390661 3.829338 12 C 3.656319 2.929383 6.373151 2.405146 1.448424 13 C 5.007417 2.370958 4.132677 2.418572 2.855257 14 C 3.925549 4.156398 6.407282 2.810190 5.017724 15 C 1.747182 4.154109 7.831118 3.018345 4.303528 16 C 5.225521 1.354071 3.587092 3.732832 3.355523 17 C 6.241878 3.614563 3.609674 2.744534 3.629666 18 C 2.536184 6.237500 9.954119 4.363765 5.632673 19 C 6.530948 2.334156 2.342795 4.862818 4.386410 20 C 7.387512 4.108577 2.353183 4.131895 4.601755 21 C 5.927791 3.531198 5.813437 4.191332 1.341984 22 C 1.717087 5.994489 10.133610 5.113857 5.846551 23 C 7.486021 3.589341 1.339051 4.988945 4.895540 24 C 3.984183 7.608506 11.105653 5.143457 6.575773 25 C 7.091334 5.150876 6.302537 4.039187 2.087820 26 C 4.712209 8.711641 12.413312 6.524690 7.753829 27 C 4.967131 8.001338 11.024524 4.821926 6.575455 28 C 6.085794 9.976379 13.509501 7.435460 8.754264 29 C 6.286276 9.360113 12.239940 5.990066 7.725941 30 C 6.763710 10.269432 13.432742 7.207886 8.743507 31 C 8.195599 11.661038 14.692513 8.434385 9.979220 32 H 2.780060 2.385515 6.064976 3.302414 4.078478 33 H 3.339789 3.898901 7.421389 2.560747 2.075090 34 H 3.322138 2.307348 6.397362 3.349852 2.059537 35 H 4.385132 4.997599 6.963342 2.516116 5.191652 36 H 4.794223 3.979492 5.480754 3.095333 5.152742 37 H 3.836522 4.676238 7.098086 3.839073 5.928341 38 H 5.209761 4.580991 6.364569 0.972291 2.492702 39 H 6.446271 4.490477 4.494809 2.323294 3.870460 40 H 6.937741 2.571416 2.606652 5.834596 5.070311 41 H 8.340401 5.191427 2.595571 4.751837 5.414045 42 H 5.801137 3.097584 5.820406 4.844245 2.129021 43 H 2.454609 6.801168 11.090880 6.153131 6.660142 44 H 8.040644 6.154518 6.757729 4.641763 3.128502 45 H 4.447790 8.705709 12.659863 7.039029 8.048883 46 H 4.889543 7.363796 10.092869 3.864615 5.861313 47 H 6.789965 10.845333 14.507985 8.483662 9.690500 48 H 7.106664 9.822321 12.349216 6.127797 7.988264 6 7 8 9 10 6 N 0.000000 7 N 5.121787 0.000000 8 N 6.964943 2.256122 0.000000 9 N 7.608766 10.655421 12.721912 0.000000 10 C 3.195916 2.982547 4.421963 10.311324 0.000000 11 C 2.488348 4.473781 5.861450 10.036098 1.558917 12 C 3.528802 2.427910 3.602809 10.310030 1.548845 13 C 4.646937 3.363324 4.198169 11.761055 1.535929 14 C 3.029334 5.405035 6.924164 10.111836 2.552272 15 C 1.295593 4.928675 6.478723 8.865633 2.544699 16 C 5.504935 4.192103 4.362499 12.865824 2.575324 17 C 5.470285 3.664815 4.528354 12.151153 2.546784 18 C 1.378548 6.013114 7.780629 6.865785 4.402708 19 C 6.837838 5.089856 4.836102 14.165614 3.864744 20 C 6.809661 4.652807 4.986158 13.508530 3.841014 21 C 6.030290 2.199810 1.321420 12.254408 3.531824 22 C 2.312847 6.490454 7.962313 7.771445 4.785400 23 C 7.377148 5.258668 5.110344 14.434659 4.329454 24 C 2.455484 6.715958 8.640962 5.390402 5.502303 25 C 6.431157 1.322215 1.354708 11.759575 4.084253 26 C 3.734867 7.945928 9.785764 4.831993 6.806063 27 C 2.833248 6.435635 8.537246 4.834920 5.525443 28 C 4.871057 8.785947 10.706621 3.509047 7.895122 29 C 4.216246 7.442362 9.574633 3.511966 6.817184 30 C 5.065680 8.563127 10.611982 2.595417 7.902010 31 C 6.467327 9.690446 11.755165 1.159536 9.222244 32 H 3.326910 4.964707 5.975094 10.935299 2.142043 33 H 2.936130 2.715482 4.201364 9.316480 2.161850 34 H 3.957950 3.303872 3.918313 10.946863 2.197093 35 H 2.795685 5.325165 7.103173 9.321163 2.823319 36 H 4.062477 5.509090 6.830702 11.069861 2.769254 37 H 3.273270 6.411135 7.882499 10.185923 3.500097 38 H 3.756143 2.001382 4.092851 9.610867 1.934247 39 H 5.236985 3.572338 4.858642 11.445099 2.706871 40 H 7.574276 5.905840 5.351404 15.008531 4.727035 41 H 7.550151 5.245224 5.600199 13.917835 4.710083 42 H 6.351531 3.227485 2.150390 12.850253 3.920038 43 H 3.354874 7.336301 8.706473 7.738165 5.801581 44 H 7.157086 2.100974 2.148626 11.960583 4.924214 45 H 4.091561 8.405228 10.096608 5.634338 7.117412 46 H 2.458077 5.626162 7.794976 5.655193 4.718203 47 H 5.835736 9.765858 11.626191 3.488178 8.885233 48 H 4.848440 7.527343 9.715662 3.493030 7.128384 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532027 3.908092 3.082941 0.000000 15 C 1.506901 2.890347 3.866466 2.493471 0.000000 16 C 3.174094 3.085124 1.393272 3.863953 4.489797 17 C 3.555957 3.645979 1.394716 3.616389 4.904883 18 C 3.670941 4.385927 5.882256 4.290352 2.217115 19 C 4.451209 4.387505 2.448527 4.884616 5.827832 20 C 4.733974 4.805459 2.437880 4.682203 6.159809 21 C 4.826386 2.529662 3.451437 6.031453 5.402812 22 C 3.915481 4.530432 6.172732 4.771728 2.436427 23 C 5.072799 5.079144 2.793635 5.204057 6.524030 24 C 4.935869 5.490835 7.009848 5.344607 3.583562 25 C 5.611928 3.472436 4.080332 6.529031 6.168006 26 C 6.158713 6.669426 8.315886 6.586315 4.723243 27 C 5.211503 5.672396 6.991370 5.420269 4.117485 28 C 7.349476 7.778477 9.410133 7.667379 5.971330 29 C 6.572356 6.939306 8.257682 6.687235 5.502449 30 C 7.529363 7.897822 9.386761 7.713474 6.299076 31 C 8.909715 9.219956 10.687358 9.026572 7.716496 32 H 1.094018 2.828868 2.627412 2.153140 2.111452 33 H 2.842761 1.091827 3.461257 4.173566 2.617409 34 H 2.742323 1.089221 2.867182 4.223693 3.050069 35 H 2.163913 4.176490 3.550966 1.090368 2.747181 36 H 2.171227 4.247188 2.714194 1.092635 3.446217 37 H 2.164487 4.705740 4.023707 1.092572 2.726997 38 H 3.221839 2.417877 2.722720 3.769851 3.749324 39 H 3.734432 3.886458 2.127909 3.601458 4.925731 40 H 5.168287 5.065817 3.424042 5.673255 6.472390 41 H 5.612471 5.716069 3.422343 5.377191 7.015082 42 H 4.980537 2.865938 3.743300 6.268900 5.552625 43 H 4.951117 5.401041 7.171643 5.816143 3.496374 44 H 6.468724 4.455440 4.879423 7.253233 7.020774 45 H 6.341732 6.891267 8.599828 6.866334 4.849560 46 H 4.559785 5.025055 6.126368 4.693630 3.710018 47 H 8.288347 8.705792 10.403385 8.627827 6.867907 48 H 7.036817 7.339123 8.491974 7.036372 6.134488 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621681 6.789944 0.000000 19 C 1.383619 2.782380 7.983387 0.000000 20 C 2.754798 1.390326 8.128120 2.423525 0.000000 21 C 3.487649 4.161126 6.813666 4.212253 4.793794 22 C 6.644309 7.271892 1.367388 7.998518 8.540141 23 C 2.365483 2.384967 8.628546 1.386206 1.385151 24 C 7.888413 7.760678 1.475648 9.242646 9.133605 25 C 4.662732 4.193664 7.295957 5.277356 4.855290 26 C 9.112947 9.125328 2.510953 10.478897 10.492748 27 C 8.055387 7.514499 2.481610 9.363020 8.893296 28 C 10.298846 10.110878 3.780988 11.657795 11.491550 29 C 9.372017 8.678044 3.761300 10.661645 10.045534 30 C 10.417451 9.913667 4.270406 11.743407 11.291777 31 C 11.763998 11.132003 5.706261 13.075027 12.499812 32 H 2.754741 3.832049 4.311445 3.978485 4.800756 33 H 4.136267 4.474364 3.591137 5.461127 5.727016 34 H 2.925694 4.169654 4.659758 4.208702 5.169072 35 H 4.587833 3.832113 4.098131 5.611693 4.994803 36 H 3.412848 2.987121 5.353036 4.197510 3.843643 37 H 4.583992 4.616379 4.323906 5.549645 5.573301 38 H 4.000690 2.892914 4.896595 5.052333 4.206130 39 H 3.348493 1.083080 6.577577 3.865397 2.147661 40 H 2.151835 3.864704 8.638622 1.082374 3.408568 41 H 3.837792 2.163607 8.896308 3.398125 1.083080 42 H 3.383817 4.640804 7.060548 4.035278 5.154170 43 H 7.560145 8.308714 2.211071 8.903831 9.563802 44 H 5.548154 4.734381 8.026695 6.045164 5.287508 45 H 9.254170 9.528921 2.741251 10.620366 10.868865 46 H 7.274272 6.540497 2.666889 8.539886 7.911079 47 H 11.240560 11.147393 4.656992 12.607109 12.525800 48 H 9.695851 8.747326 4.628862 10.931713 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793720 8.833709 0.000000 24 C 7.811129 2.540007 9.774894 0.000000 25 C 2.087925 7.700481 5.339133 7.992430 0.000000 26 C 8.931667 3.037013 11.082743 1.399785 9.188713 27 C 7.878731 3.763273 9.707780 1.399728 7.698302 28 C 9.957182 4.417219 12.178445 2.421143 10.001327 29 C 9.021321 4.947064 10.936424 2.420534 8.646563 30 C 9.999402 5.212812 12.114626 2.794988 9.757078 31 C 11.228715 6.624933 13.385366 4.230868 10.833704 32 H 4.830916 4.224759 4.834278 5.692924 5.969451 33 H 3.244510 3.825849 6.113912 4.578332 3.881781 34 H 2.647958 4.482020 5.158033 5.913662 4.134851 35 H 6.334701 4.872567 5.753859 4.900593 6.506172 36 H 6.022784 5.793860 4.352267 6.403395 6.492629 37 H 6.910364 4.664215 5.962953 5.391226 7.550671 38 H 3.711069 5.643532 5.102299 5.563298 3.195961 39 H 4.619212 7.250475 3.371472 7.377849 4.220344 40 H 4.692914 8.503455 2.160548 9.962296 5.997873 41 H 5.606984 9.411282 2.142773 9.805371 5.342056 42 H 1.080417 6.904654 4.870604 8.178477 3.147410 43 H 7.598922 1.079762 9.802714 2.944433 8.502130 44 H 3.131663 8.541827 5.902463 8.587341 1.080221 45 H 9.148756 2.750425 11.338870 2.161118 9.630568 46 H 7.193325 4.020104 8.789904 2.144556 6.896502 47 H 10.856439 5.083090 13.175903 3.404638 10.961712 48 H 9.290582 5.885375 11.076348 3.404058 8.677602 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807955 6.138678 8.075134 7.516945 8.387215 33 H 5.718867 4.781604 6.787695 6.016338 6.916892 34 H 6.978576 6.316650 8.182703 7.624140 8.468762 35 H 6.199227 4.730709 7.145888 5.910432 7.024131 36 H 7.666247 6.397468 8.729709 7.633957 8.718060 37 H 6.498517 5.637297 7.608788 6.883718 7.779366 38 H 6.920275 5.144982 7.755574 6.216013 7.451767 39 H 8.770522 6.954157 9.648411 8.025151 9.319316 40 H 11.140752 10.190190 12.368399 11.516013 12.542542 41 H 11.187059 9.438283 12.113414 10.512172 11.808694 42 H 9.231405 8.412688 10.340115 9.613904 10.515483 43 H 2.935194 4.300470 4.264964 5.302312 5.289524 44 H 9.786358 8.143320 10.491158 8.971738 10.120256 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396114 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229696 3.324491 0.000000 34 H 9.832223 2.600321 1.779572 0.000000 35 H 8.272788 3.058827 4.255705 4.717504 0.000000 36 H 10.003951 2.497822 4.736505 4.539458 1.776682 37 H 9.097660 2.479701 4.891960 4.857303 1.774826 38 H 8.616268 4.034446 2.553447 3.474545 3.463090 39 H 10.468848 4.281065 4.507419 4.623639 3.497845 40 H 13.900810 4.514717 6.141009 4.682632 6.493154 41 H 12.953337 5.773576 6.576043 6.170922 5.545575 42 H 11.793669 4.750627 3.640968 2.545056 6.731815 43 H 6.630667 5.161703 4.657655 5.256102 5.930984 44 H 11.100955 6.907148 4.770758 5.186336 7.115287 45 H 4.585071 6.837360 5.980166 7.034233 6.637929 46 H 4.601957 5.569617 4.236446 5.782404 3.917461 47 H 2.672986 8.953386 7.704739 9.042220 8.149785 48 H 2.675109 8.045882 6.466923 8.128934 6.150968 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967229 4.805638 0.000000 39 H 3.106201 4.656182 2.418278 0.000000 40 H 5.015906 6.213990 6.027251 4.947688 0.000000 41 H 4.496405 6.265188 4.757432 2.498575 4.295687 42 H 6.249212 7.040903 4.525803 5.268878 4.283330 43 H 6.834160 5.632780 6.630890 8.308572 9.340942 44 H 7.179355 8.307598 3.721486 4.599632 6.795812 45 H 7.954314 6.668960 7.476473 9.284420 11.194585 46 H 5.593604 5.068838 4.187057 5.924869 9.419185 47 H 9.702676 8.500470 8.802338 10.710315 13.280690 48 H 7.897326 7.325024 6.270123 7.989285 11.843306 41 42 43 44 45 41 H 0.000000 42 H 6.057157 0.000000 43 H 10.454127 7.573254 0.000000 44 H 5.576990 4.162660 9.346203 0.000000 45 H 11.632314 9.326101 2.300806 10.309593 0.000000 46 H 8.412650 7.795463 4.762595 7.312919 4.292190 47 H 13.167654 11.193203 4.724830 11.460966 2.458080 48 H 10.446759 9.977035 6.318497 8.879632 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832795 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785371017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363535715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3570. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3570. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 -0.000001501 -0.000000634 2 9 0.000000137 -0.000001033 -0.000000312 3 9 0.000000062 0.000000762 -0.000000392 4 8 0.000000003 0.000000829 0.000000467 5 7 -0.000000364 -0.000000477 0.000000778 6 7 -0.000000503 -0.000000350 -0.000000616 7 7 0.000000277 0.000000222 0.000001603 8 7 -0.000000150 -0.000000697 0.000002375 9 7 -0.000000180 0.000000819 0.000000557 10 6 -0.000000070 0.000000314 -0.000000286 11 6 0.000000155 -0.000000240 -0.000000801 12 6 0.000000113 -0.000000723 0.000000482 13 6 -0.000000013 0.000000318 0.000000319 14 6 0.000000032 0.000000629 -0.000001261 15 6 0.000000279 -0.000000285 -0.000001110 16 6 0.000000054 -0.000000132 -0.000000705 17 6 -0.000000096 0.000000910 -0.000000143 18 6 0.000000166 -0.000000599 -0.000000527 19 6 -0.000000121 -0.000000184 -0.000000511 20 6 0.000000070 0.000001141 -0.000000165 21 6 -0.000000066 -0.000000300 0.000001691 22 6 -0.000000222 -0.000001318 -0.000000607 23 6 -0.000000142 0.000000485 -0.000000075 24 6 0.000000069 -0.000000304 -0.000000224 25 6 0.000000219 0.000000002 0.000001954 26 6 -0.000000078 -0.000000756 -0.000000420 27 6 -0.000000019 0.000000442 0.000000047 28 6 0.000000034 -0.000000374 -0.000000196 29 6 -0.000000028 0.000000790 0.000000042 30 6 -0.000000121 0.000000249 0.000000213 31 6 0.000000366 0.000000835 0.000000208 32 1 -0.000000115 -0.000000592 -0.000000953 33 1 0.000000029 -0.000000565 0.000000639 34 1 0.000000063 -0.000001099 0.000000252 35 1 -0.000000066 0.000000851 -0.000001108 36 1 -0.000000011 0.000000679 -0.000001407 37 1 0.000000032 0.000000281 -0.000001887 38 1 0.000000024 0.000000715 0.000000736 39 1 -0.000000115 0.000001398 0.000000042 40 1 0.000000060 -0.000000574 -0.000000564 41 1 -0.000000048 0.000001702 -0.000000059 42 1 0.000000081 -0.000001303 0.000001078 43 1 0.000000052 -0.000001801 -0.000000600 44 1 -0.000000041 0.000000671 0.000002474 45 1 0.000000064 -0.000001112 -0.000000611 46 1 -0.000000081 0.000000694 0.000000008 47 1 0.000000016 -0.000000635 -0.000000225 48 1 -0.000000014 0.000001217 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002474 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000101 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 25 26 34 64 85 88 97 DE= 1.50D-11 DEPred=-3.05D-11 R=-4.92D-01 Trust test=-4.92D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00189 0.00248 0.00260 0.00366 0.00451 Eigenvalues --- 0.00569 0.01027 0.01182 0.01485 0.01578 Eigenvalues --- 0.01670 0.01800 0.01887 0.01965 0.02097 Eigenvalues --- 0.02142 0.02151 0.02169 0.02178 0.02189 Eigenvalues --- 0.02205 0.02206 0.02213 0.02240 0.02272 Eigenvalues --- 0.02275 0.02284 0.02341 0.02377 0.02457 Eigenvalues --- 0.02517 0.02928 0.03106 0.03868 0.04743 Eigenvalues --- 0.04839 0.05088 0.05311 0.05595 0.05676 Eigenvalues --- 0.05695 0.05816 0.06349 0.06661 0.07340 Eigenvalues --- 0.07793 0.08085 0.08490 0.09225 0.12221 Eigenvalues --- 0.13371 0.14230 0.15198 0.15672 0.15682 Eigenvalues --- 0.15881 0.15945 0.15983 0.15996 0.16003 Eigenvalues --- 0.16014 0.16027 0.16099 0.16331 0.16712 Eigenvalues --- 0.17162 0.18791 0.19799 0.21439 0.21916 Eigenvalues --- 0.22453 0.22744 0.22855 0.23428 0.23696 Eigenvalues --- 0.24085 0.24219 0.24540 0.24869 0.25085 Eigenvalues --- 0.25502 0.25840 0.26157 0.26900 0.27190 Eigenvalues --- 0.28234 0.28626 0.29675 0.30821 0.31333 Eigenvalues --- 0.32396 0.32832 0.33511 0.34003 0.34360 Eigenvalues --- 0.34500 0.34607 0.34833 0.34905 0.35243 Eigenvalues --- 0.35330 0.35431 0.35491 0.35531 0.35639 Eigenvalues --- 0.35645 0.35756 0.36033 0.36182 0.36273 Eigenvalues --- 0.36821 0.38170 0.41234 0.42006 0.42322 Eigenvalues --- 0.42987 0.43154 0.44258 0.45782 0.46127 Eigenvalues --- 0.46622 0.46754 0.47116 0.47471 0.47611 Eigenvalues --- 0.47895 0.48844 0.49376 0.50029 0.51144 Eigenvalues --- 0.52701 0.53411 0.54874 0.55874 0.61015 Eigenvalues --- 0.62337 0.65099 1.27529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.43199409D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45536 0.54464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 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-0.00156 0.00000 -0.00000 0.00000 -0.00000 -0.00156 D79 0.00311 -0.00000 -0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 -0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12280 -0.00000 -0.00000 0.00000 -0.00000 -3.12280 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00357 -0.00000 -0.00000 0.00000 -0.00000 0.00357 D89 -2.93449 -0.00000 -0.00003 0.00000 -0.00003 -2.93451 D90 0.20899 -0.00000 -0.00003 0.00000 -0.00003 0.20897 D91 0.22286 -0.00000 -0.00003 0.00000 -0.00003 0.22283 D92 -2.91684 -0.00000 -0.00003 0.00000 -0.00003 -2.91687 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 -0.00000 -0.00000 -3.12964 D102 0.02639 -0.00000 -0.00000 -0.00000 -0.00001 0.02638 D103 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 -0.00000 -0.00000 -0.00000 -3.11709 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D106 -0.00903 -0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 -0.00000 0.00000 -0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 0.00000 0.00000 0.00000 0.00000 3.12247 D112 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00149 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.555911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719703 2.594770 2 9 0 -3.548505 -0.954840 1.778528 3 9 0 -6.994531 -0.945076 -1.382998 4 8 0 -0.814691 0.222586 -1.278025 5 7 0 -2.097950 2.014387 0.698577 6 7 0 1.549811 -1.063090 0.252817 7 7 0 -1.832679 2.723072 -0.422917 8 7 0 -3.638132 3.568445 0.633384 9 7 0 8.612149 1.019695 -1.665181 10 6 0 -1.509663 -0.228787 -0.144025 11 6 0 -0.881544 -1.592050 0.276930 12 6 0 -1.347335 0.810984 0.992394 13 6 0 -2.997373 -0.431838 -0.467393 14 6 0 -0.813230 -2.562905 -0.906234 15 6 0 0.483072 -1.423734 0.893568 16 6 0 -3.942579 -0.781204 0.494758 17 6 0 -3.470305 -0.266421 -1.769010 18 6 0 2.649741 -0.992356 1.080794 19 6 0 -5.287165 -0.959094 0.221181 20 6 0 -4.810817 -0.435683 -2.096707 21 6 0 -3.181656 2.524964 1.303403 22 6 0 2.404307 -1.311081 2.387670 23 6 0 -5.698476 -0.778910 -1.090277 24 6 0 3.943158 -0.575761 0.505416 25 6 0 -2.782852 3.642504 -0.414587 26 6 0 5.141585 -0.713991 1.215389 27 6 0 3.975159 -0.026220 -0.781526 28 6 0 6.343824 -0.303507 0.662318 29 6 0 5.172796 0.385655 -1.344626 30 6 0 6.363285 0.250384 -0.622605 31 6 0 7.607154 0.675829 -1.200137 32 1 0 -1.539511 -2.010871 1.044096 33 1 0 -0.290325 1.069778 1.080941 34 1 0 -1.705022 0.422723 1.945134 35 1 0 -0.146068 -2.170491 -1.674224 36 1 0 -1.805650 -2.709207 -1.339304 37 1 0 -0.434472 -3.531945 -0.572739 38 1 0 -0.993021 1.173781 -1.371705 39 1 0 -2.753563 -0.004787 -2.537704 40 1 0 -5.985370 -1.226420 1.003857 41 1 0 -5.166831 -0.304940 -3.111213 42 1 0 -3.589793 2.111642 2.214386 43 1 0 3.087509 -1.316031 3.223791 44 1 0 -2.853476 4.391698 -1.189571 45 1 0 5.144381 -1.157940 2.204994 46 1 0 3.046693 0.073362 -1.331460 47 1 0 7.268802 -0.414928 1.216601 48 1 0 5.191302 0.813139 -2.340758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606255 4.266449 6.290062 0.000000 5 N 5.064258 3.476596 6.088340 2.960449 0.000000 6 N 2.560557 5.322814 8.700322 3.096338 4.793301 7 N 5.959204 4.617083 6.404825 2.831950 1.352905 8 N 7.145802 4.666851 5.975206 4.777036 2.188951 9 N 9.352721 12.792162 15.732400 9.468399 11.012855 10 C 3.850644 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367303 2.390661 3.829337 12 C 3.656300 2.929384 6.373151 2.405145 1.448424 13 C 5.007412 2.370958 4.132677 2.418573 2.855252 14 C 3.925559 4.156387 6.407274 2.810195 5.017722 15 C 1.747183 4.154110 7.831118 3.018339 4.303530 16 C 5.225519 1.354072 3.587092 3.732832 3.355522 17 C 6.241875 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237508 9.954120 4.363760 5.632688 19 C 6.530947 2.334156 2.342795 4.862820 4.386410 20 C 7.387511 4.108576 2.353183 4.131898 4.601750 21 C 5.927772 3.531198 5.813428 4.191329 1.341984 22 C 1.717087 5.994492 10.133611 5.113844 5.846546 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608517 11.105654 5.143457 6.575802 25 C 7.091312 5.150879 6.302535 4.039185 2.087819 26 C 4.712210 8.711647 12.413313 6.524685 7.753838 27 C 4.967133 8.001358 11.024525 4.821937 6.575518 28 C 6.085795 9.976389 13.509502 7.435458 8.754284 29 C 6.286278 9.360135 12.239942 5.990078 7.726008 30 C 6.763712 10.269449 13.432743 7.207891 8.743554 31 C 8.195601 11.661057 14.692514 8.434392 9.979273 32 H 2.780063 2.385508 6.064978 3.302415 4.078474 33 H 3.339765 3.898903 7.421389 2.560745 2.075090 34 H 3.322120 2.307351 6.397363 3.349850 2.059538 35 H 4.385143 4.997587 6.963325 2.516117 5.191650 36 H 4.794229 3.979475 5.480744 3.095346 5.152741 37 H 3.836538 4.676230 7.098083 3.839075 5.928339 38 H 5.209741 4.580992 6.364574 0.972290 2.492700 39 H 6.446268 4.490478 4.494808 2.323298 3.870453 40 H 6.937740 2.571416 2.606653 5.834597 5.070312 41 H 8.340400 5.191427 2.595570 4.751840 5.414038 42 H 5.801120 3.097578 5.820390 4.844239 2.129021 43 H 2.454608 6.801171 11.090881 6.153117 6.660133 44 H 8.040621 6.154522 6.757729 4.641762 3.128502 45 H 4.447791 8.705710 12.659865 7.039020 8.048870 46 H 4.889545 7.363821 10.092871 3.864636 5.861397 47 H 6.789965 10.845340 14.507985 8.483657 9.690509 48 H 7.106666 9.822347 12.349217 6.127815 7.988351 6 7 8 9 10 6 N 0.000000 7 N 5.121805 0.000000 8 N 6.964963 2.256122 0.000000 9 N 7.608766 10.655475 12.721985 0.000000 10 C 3.195924 2.982548 4.421958 10.311338 0.000000 11 C 2.488347 4.473782 5.861446 10.036096 1.558918 12 C 3.528822 2.427909 3.602809 10.310072 1.548845 13 C 4.646941 3.363324 4.198160 11.761064 1.535929 14 C 3.029325 5.405037 6.924157 10.111814 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504939 4.192106 4.362494 12.865837 2.575323 17 C 5.470286 3.664813 4.528340 12.151155 2.546784 18 C 1.378549 6.013123 7.780645 6.865787 4.402711 19 C 6.837841 5.089861 4.836097 14.165624 3.864744 20 C 6.809662 4.652806 4.986144 13.508529 3.841014 21 C 6.030311 2.199810 1.321419 12.254475 3.531820 22 C 2.312847 6.490443 7.962309 7.771449 4.785395 23 C 7.377149 5.258671 5.110334 14.434662 4.329455 24 C 2.455485 6.715981 8.640994 5.390403 5.502310 25 C 6.431175 1.322215 1.354708 11.759641 4.084251 26 C 3.734870 7.945931 9.785776 4.831994 6.806065 27 C 2.833245 6.435697 8.537317 4.834921 5.525460 28 C 4.871059 8.785961 10.706647 3.509047 7.895127 29 C 4.216243 7.442430 9.574714 3.511966 6.817202 30 C 5.065679 8.563171 10.612040 2.595417 7.902022 31 C 6.467326 9.690496 11.755232 1.159536 9.222258 32 H 3.326909 4.964705 5.975087 10.935297 2.142043 33 H 2.936157 2.715479 4.201364 9.316530 2.161850 34 H 3.957969 3.303872 3.918313 10.946906 2.197092 35 H 2.795680 5.325165 7.103165 9.321144 2.823316 36 H 4.062471 5.509097 6.830696 11.069843 2.769257 37 H 3.273250 6.411136 7.882494 10.185882 3.500098 38 H 3.756150 2.001382 4.092849 9.610888 1.934247 39 H 5.236987 3.572333 4.858626 11.445098 2.706873 40 H 7.574278 5.905845 5.351402 15.008542 4.727035 41 H 7.550151 5.245223 5.600182 13.917829 4.710083 42 H 6.351552 3.227485 2.150390 12.850322 3.920032 43 H 3.354874 7.336285 8.706467 7.738172 5.801575 44 H 7.157104 2.100975 2.148626 11.960650 4.924213 45 H 4.091567 8.405209 10.096594 5.634337 7.117409 46 H 2.458070 5.626250 7.795069 5.655194 4.718228 47 H 5.835739 9.765860 11.626203 3.488179 8.885234 48 H 4.848435 7.527435 9.715768 3.493030 7.128407 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863944 4.489797 17 C 3.555960 3.645978 1.394717 3.616389 4.904884 18 C 3.670941 4.385940 5.882258 4.290347 2.217115 19 C 4.451206 4.387506 2.448527 4.884606 5.827832 20 C 4.733975 4.805458 2.437880 4.682200 6.159809 21 C 4.826382 2.529662 3.451428 6.031447 5.402815 22 C 3.915480 4.530428 6.172730 4.771731 2.436427 23 C 5.072798 5.079144 2.793636 5.204050 6.524030 24 C 4.935869 5.490859 7.009853 5.344598 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168005 26 C 6.158716 6.669435 8.315888 6.586319 4.723246 27 C 5.211499 5.672446 6.991380 5.420239 4.117482 28 C 7.349477 7.778494 9.410136 7.667376 5.971331 29 C 6.572351 6.939357 8.257693 6.687205 5.502447 30 C 7.529361 7.897858 9.386769 7.713456 6.299076 31 C 8.909714 9.219996 10.687367 9.026552 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173570 2.617413 34 H 2.742322 1.089221 2.867182 4.223691 3.050073 35 H 2.163913 4.176491 3.550956 1.090368 2.747183 36 H 2.171226 4.247188 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417875 2.722722 3.769856 3.749319 39 H 3.734437 3.886456 2.127910 3.601465 4.925732 40 H 5.168282 5.065818 3.424042 5.673241 6.472390 41 H 5.612473 5.716067 3.422344 5.377191 7.015082 42 H 4.980530 2.865937 3.743286 6.268888 5.552627 43 H 4.951116 5.401034 7.171640 5.816147 3.496374 44 H 6.468723 4.455439 4.879420 7.253233 7.020773 45 H 6.341739 6.891258 8.599827 6.866352 4.849566 46 H 4.559777 5.025123 6.126383 4.693584 3.710013 47 H 8.288349 8.705799 10.403387 8.627831 6.867909 48 H 7.036810 7.339188 8.491988 7.036331 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789944 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161114 6.813684 4.212247 4.793781 22 C 6.644310 7.271889 1.367388 7.998520 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888420 7.760679 1.475648 9.242651 9.133605 25 C 4.662732 4.193655 7.295969 5.277356 4.855283 26 C 9.112951 9.125328 2.510953 10.478901 10.492747 27 C 8.055401 7.514503 2.481610 9.363030 8.893297 28 C 10.298852 10.110878 3.780989 11.657800 11.491549 29 C 9.372031 8.678047 3.761301 10.661656 10.045534 30 C 10.417462 9.913668 4.270407 11.743415 11.291776 31 C 11.764010 11.132005 5.706262 13.075037 12.499811 32 H 2.754740 3.832054 4.311445 3.978484 4.800761 33 H 4.136267 4.474363 3.591154 5.461128 5.727015 34 H 2.925696 4.169654 4.659774 4.208703 5.169072 35 H 4.587820 3.832104 4.098131 5.611678 4.994790 36 H 3.412836 2.987127 5.353033 4.197495 3.843644 37 H 4.583987 4.616383 4.323894 5.549640 5.573303 38 H 4.000692 2.892917 4.896593 5.052338 4.206134 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383805 4.640787 7.060568 4.035264 5.154152 43 H 7.560146 8.308710 2.211072 8.903833 9.563799 44 H 5.548154 4.734374 8.026705 6.045166 5.287502 45 H 9.254171 9.528920 2.741253 10.620368 10.868866 46 H 7.274289 6.540502 2.666888 8.539898 7.911080 47 H 11.240564 11.147392 4.656993 12.607112 12.525798 48 H 9.695869 8.747330 4.628862 10.931726 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793710 8.833709 0.000000 24 C 7.811162 2.540008 9.774897 0.000000 25 C 2.087925 7.700472 5.339131 7.992457 0.000000 26 C 8.931681 3.037013 11.082744 1.399785 9.188719 27 C 7.878799 3.763277 9.707784 1.399728 7.698369 28 C 9.957209 4.417220 12.178447 2.421144 10.001346 29 C 9.021396 4.947068 10.936428 2.420534 8.646639 30 C 9.999456 5.212815 12.114629 2.794989 9.757129 31 C 11.228777 6.624937 13.385369 4.230869 10.833764 32 H 4.830909 4.224761 4.834280 5.692924 5.969448 33 H 3.244511 3.825843 6.113913 4.578363 3.881779 34 H 2.647959 4.482019 5.158034 5.913687 4.134851 35 H 6.334694 4.872574 5.753844 4.900588 6.506167 36 H 6.022777 5.793862 4.352259 6.403388 6.492631 37 H 6.910360 4.664218 5.962951 5.391204 7.550670 38 H 3.711067 5.643517 5.102304 5.563303 3.195960 39 H 4.619199 7.250471 3.371472 7.377849 4.220333 40 H 4.692911 8.503457 2.160548 9.962302 5.997877 41 H 5.606969 9.411279 2.142773 9.805368 5.342047 42 H 1.080417 6.904658 4.870588 8.178512 3.147410 43 H 7.598918 1.079762 9.802714 2.944435 8.502117 44 H 3.131663 8.541816 5.902462 8.587366 1.080221 45 H 9.148745 2.750423 11.338872 2.161119 9.630549 46 H 7.193413 4.020108 8.789909 2.144556 6.896595 47 H 10.856453 5.083090 13.175904 3.404638 10.961718 48 H 9.290678 5.885380 11.076353 3.404059 8.677705 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138675 8.075136 7.516941 8.387214 33 H 5.718877 4.781668 6.787716 6.016402 6.916936 34 H 6.978586 6.316698 8.182722 7.624190 8.468799 35 H 6.199236 4.730678 7.145890 5.910400 7.024116 36 H 7.666252 6.397443 8.729708 7.633931 8.718046 37 H 6.498513 5.637246 7.608776 6.883666 7.779331 38 H 6.920270 5.145010 7.755574 6.216042 7.451782 39 H 8.770521 6.954158 9.648410 8.025151 9.319315 40 H 11.140756 10.190201 12.368404 11.516025 12.542552 41 H 11.187057 9.438279 12.113411 10.512167 11.808689 42 H 9.231422 8.412754 10.340145 9.613978 10.515539 43 H 2.935193 4.300477 4.264966 5.302320 5.289530 44 H 9.786362 8.143387 10.491175 8.971815 10.120307 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229744 3.324489 0.000000 34 H 9.832263 2.600316 1.779572 0.000000 35 H 8.272771 3.058828 4.255712 4.717504 0.000000 36 H 10.003934 2.497819 4.736510 4.539454 1.776682 37 H 9.097623 2.479704 4.891962 4.857301 1.774825 38 H 8.616287 4.034446 2.553443 3.474544 3.463091 39 H 10.468847 4.281073 4.507418 4.623639 3.497842 40 H 13.900821 4.514714 6.141010 4.682633 6.493137 41 H 12.953332 5.773582 6.576041 6.170921 5.545564 42 H 11.793733 4.750616 3.640970 2.545056 6.731804 43 H 6.630674 5.161704 4.657644 5.256099 5.930992 44 H 11.101016 6.907146 4.770756 5.186336 7.115283 45 H 4.585071 6.837367 5.980155 7.034226 6.637954 46 H 4.601958 5.569611 4.236533 5.782466 3.917408 47 H 2.672987 8.953389 7.704748 9.042230 8.149795 48 H 2.675109 8.045877 6.467003 8.128997 6.150922 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805640 0.000000 39 H 3.106218 4.656191 2.418281 0.000000 40 H 5.015887 6.213981 6.027255 4.947688 0.000000 41 H 4.496410 6.265192 4.757436 2.498574 4.295687 42 H 6.249197 7.040894 4.525799 5.268862 4.283320 43 H 6.834162 5.632784 6.630872 8.308568 9.340945 44 H 7.179360 8.307597 3.721485 4.599622 6.795817 45 H 7.954332 6.668980 7.476456 9.284420 11.194587 46 H 5.593566 5.068768 4.187103 5.924871 9.419198 47 H 9.702682 8.500468 8.802331 10.710313 13.280694 48 H 7.897289 7.324957 6.270166 7.989285 11.843321 41 42 43 44 45 41 H 0.000000 42 H 6.057138 0.000000 43 H 10.454124 7.573255 0.000000 44 H 5.576982 4.162660 9.346188 0.000000 45 H 11.632315 9.326095 2.300796 10.309571 0.000000 46 H 8.412646 7.795547 4.762603 7.313012 4.292191 47 H 13.167651 11.193221 4.724829 11.460969 2.458079 48 H 10.446752 9.977128 6.318506 8.879739 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781921386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360085956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000022 -0.000001453 -0.000000927 2 9 0.000000005 -0.000000989 -0.000000437 3 9 -0.000000026 0.000000730 -0.000000378 4 8 -0.000000041 0.000000676 0.000000157 5 7 0.000000065 -0.000000400 0.000001159 6 7 0.000000075 -0.000000111 -0.000000505 7 7 -0.000000074 0.000000202 0.000001583 8 7 0.000000020 -0.000000263 0.000001971 9 7 0.000000029 0.000000940 0.000000490 10 6 0.000000017 0.000000026 -0.000000050 11 6 0.000000014 -0.000000184 -0.000000783 12 6 -0.000000001 -0.000000505 0.000000520 13 6 0.000000005 0.000000241 -0.000000192 14 6 -0.000000016 0.000000467 -0.000001323 15 6 -0.000000047 -0.000000512 -0.000000700 16 6 0.000000014 -0.000000309 -0.000000272 17 6 -0.000000017 0.000000959 -0.000000037 18 6 0.000000020 -0.000000618 -0.000000492 19 6 0.000000013 -0.000000133 -0.000000381 20 6 -0.000000029 0.000001125 -0.000000119 21 6 0.000000038 -0.000000778 0.000001477 22 6 0.000000067 -0.000001289 -0.000000761 23 6 0.000000003 0.000000596 -0.000000348 24 6 -0.000000039 -0.000000284 -0.000000335 25 6 -0.000000027 0.000000217 0.000002125 26 6 0.000000014 -0.000000661 -0.000000405 27 6 0.000000012 0.000000410 0.000000010 28 6 0.000000034 -0.000000352 -0.000000227 29 6 -0.000000013 0.000000734 0.000000231 30 6 0.000000003 0.000000344 0.000000116 31 6 -0.000000125 0.000000601 0.000000376 32 1 0.000000028 -0.000000580 -0.000001043 33 1 0.000000008 -0.000000609 0.000000649 34 1 0.000000015 -0.000001084 0.000000329 35 1 -0.000000010 0.000000914 -0.000001142 36 1 -0.000000016 0.000000719 -0.000001407 37 1 -0.000000004 0.000000305 -0.000001874 38 1 -0.000000025 0.000000739 0.000000709 39 1 -0.000000020 0.000001364 0.000000091 40 1 0.000000004 -0.000000565 -0.000000534 41 1 -0.000000032 0.000001677 -0.000000037 42 1 0.000000012 -0.000001240 0.000001306 43 1 0.000000038 -0.000001778 -0.000000707 44 1 -0.000000018 0.000000614 0.000002511 45 1 0.000000030 -0.000001241 -0.000000644 46 1 -0.000000001 0.000000736 0.000000072 47 1 0.000000007 -0.000000688 -0.000000273 48 1 -0.000000031 0.000001292 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002511 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000028 Search for a local minimum. Step number 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 25 26 34 64 83 85 88 98 DE= -1.41D-11 DEPred=-3.56D-11 R= 3.96D-01 Trust test= 3.96D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00192 0.00220 0.00256 0.00385 0.00462 Eigenvalues --- 0.00590 0.01019 0.01225 0.01491 0.01554 Eigenvalues --- 0.01646 0.01775 0.01870 0.01975 0.02098 Eigenvalues --- 0.02143 0.02150 0.02170 0.02180 0.02190 Eigenvalues --- 0.02193 0.02206 0.02213 0.02240 0.02272 Eigenvalues --- 0.02275 0.02284 0.02345 0.02361 0.02456 Eigenvalues --- 0.02519 0.02897 0.02984 0.03875 0.04688 Eigenvalues --- 0.04833 0.05072 0.05223 0.05595 0.05647 Eigenvalues --- 0.05688 0.05812 0.06346 0.06545 0.07010 Eigenvalues --- 0.07889 0.08112 0.08226 0.09236 0.12248 Eigenvalues --- 0.13548 0.14469 0.15231 0.15669 0.15693 Eigenvalues --- 0.15913 0.15955 0.15984 0.15996 0.16005 Eigenvalues --- 0.16013 0.16021 0.16105 0.16415 0.16749 Eigenvalues --- 0.17151 0.19042 0.19837 0.21540 0.21926 Eigenvalues --- 0.22441 0.22728 0.22885 0.23434 0.23823 Eigenvalues --- 0.24113 0.24222 0.24541 0.24875 0.25127 Eigenvalues --- 0.25496 0.25841 0.26198 0.26954 0.27200 Eigenvalues --- 0.28361 0.28778 0.29659 0.30750 0.31317 Eigenvalues --- 0.32518 0.32901 0.33723 0.33979 0.34352 Eigenvalues --- 0.34502 0.34598 0.34834 0.34907 0.35256 Eigenvalues --- 0.35384 0.35446 0.35495 0.35537 0.35638 Eigenvalues --- 0.35651 0.35785 0.36071 0.36277 0.36552 Eigenvalues --- 0.36968 0.38340 0.41289 0.42158 0.42330 Eigenvalues --- 0.43023 0.43445 0.44249 0.45865 0.46176 Eigenvalues --- 0.46630 0.47005 0.47345 0.47559 0.47717 Eigenvalues --- 0.47920 0.49040 0.49435 0.50537 0.51183 Eigenvalues --- 0.52776 0.53441 0.55069 0.55882 0.61145 Eigenvalues --- 0.62723 0.65158 1.27584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.87437286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91688550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 0.00000 0.00000 -0.00000 -0.00000 2.14066 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12877 0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.225717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719744 2.594766 2 9 0 -3.548500 -0.954809 1.778540 3 9 0 -6.994539 -0.945066 -1.382973 4 8 0 -0.814692 0.222558 -1.278041 5 7 0 -2.097927 2.014389 0.698551 6 7 0 1.549804 -1.063094 0.252820 7 7 0 -1.832656 2.723061 -0.422951 8 7 0 -3.638095 3.568460 0.633353 9 7 0 8.612128 1.019759 -1.665156 10 6 0 -1.509661 -0.228798 -0.144032 11 6 0 -0.881550 -1.592062 0.276934 12 6 0 -1.347320 0.810982 0.992375 13 6 0 -2.997373 -0.431843 -0.467391 14 6 0 -0.813242 -2.562927 -0.906222 15 6 0 0.483067 -1.423749 0.893570 16 6 0 -3.942579 -0.781188 0.494768 17 6 0 -3.470310 -0.266441 -1.769009 18 6 0 2.649737 -0.992370 1.080795 19 6 0 -5.287167 -0.959072 0.221201 20 6 0 -4.810824 -0.435699 -2.096697 21 6 0 -3.181625 2.524980 1.303378 22 6 0 2.404307 -1.311116 2.387667 23 6 0 -5.698481 -0.778904 -1.090259 24 6 0 3.943150 -0.575761 0.505420 25 6 0 -2.782820 3.642501 -0.414624 26 6 0 5.141584 -0.714037 1.215372 27 6 0 3.975139 -0.026158 -0.781496 28 6 0 6.343820 -0.303537 0.662306 29 6 0 5.172774 0.385734 -1.344590 30 6 0 6.363270 0.250417 -0.622590 31 6 0 7.607135 0.675880 -1.200117 32 1 0 -1.539519 -2.010873 1.044103 33 1 0 -0.290307 1.069769 1.080915 34 1 0 -1.705004 0.422733 1.945121 35 1 0 -0.146081 -2.170521 -1.674217 36 1 0 -1.805663 -2.709231 -1.339288 37 1 0 -0.434485 -3.531965 -0.572720 38 1 0 -0.993016 1.173753 -1.371730 39 1 0 -2.753569 -0.004824 -2.537709 40 1 0 -5.985370 -1.226382 1.003883 41 1 0 -5.166842 -0.304969 -3.111204 42 1 0 -3.589760 2.111670 2.214367 43 1 0 3.087512 -1.316075 3.223785 44 1 0 -2.853442 4.391689 -1.189614 45 1 0 5.144388 -1.158037 2.204954 46 1 0 3.046668 0.073459 -1.331413 47 1 0 7.268804 -0.414995 1.216571 48 1 0 5.191271 0.813267 -2.340701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441150 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606272 4.266449 6.290061 0.000000 5 N 5.064286 3.476589 6.088343 2.960450 0.000000 6 N 2.560557 5.322805 8.700319 3.096333 4.793278 7 N 5.959232 4.617077 6.404829 2.831950 1.352904 8 N 7.145830 4.666845 5.975216 4.777038 2.188951 9 N 9.352719 12.792139 15.732394 9.468385 11.012796 10 C 3.850657 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126265 6.367302 2.390661 3.829337 12 C 3.656326 2.929380 6.373152 2.405145 1.448424 13 C 5.007420 2.370957 4.132677 2.418572 2.855254 14 C 3.925546 4.156397 6.407278 2.810192 5.017722 15 C 1.747183 4.154108 7.831116 3.018344 4.303528 16 C 5.225524 1.354072 3.587092 3.732832 3.355520 17 C 6.241881 3.614563 3.609674 2.744535 3.629665 18 C 2.536185 6.237499 9.954117 4.363763 5.632674 19 C 6.530949 2.334156 2.342795 4.862819 4.386409 20 C 7.387514 4.108576 2.353183 4.131897 4.601755 21 C 5.927799 3.531191 5.813434 4.191330 1.341984 22 C 1.717087 5.994490 10.133609 5.113857 5.846556 23 C 7.486023 3.589340 1.339051 4.988946 4.895540 24 C 3.984184 7.608504 11.105650 5.143453 6.575773 25 C 7.091340 5.150873 6.302543 4.039186 2.087819 26 C 4.712211 8.711641 12.413310 6.524688 7.753834 27 C 4.967131 8.001333 11.024519 4.821919 6.575447 28 C 6.085796 9.976379 13.509498 7.435457 8.754267 29 C 6.286276 9.360107 12.239935 5.990059 7.725932 30 C 6.763710 10.269429 13.432737 7.207880 8.743504 31 C 8.195600 11.661035 14.692508 8.434379 9.979217 32 H 2.780061 2.385513 6.064972 3.302415 4.078475 33 H 3.339797 3.898900 7.421390 2.560746 2.075090 34 H 3.322144 2.307346 6.397364 3.349851 2.059538 35 H 4.385136 4.997594 6.963329 2.516113 5.191647 36 H 4.794217 3.979489 5.480750 3.095345 5.152745 37 H 3.836514 4.676243 7.098089 3.839073 5.928339 38 H 5.209763 4.580990 6.364574 0.972290 2.492701 39 H 6.446275 4.490477 4.494808 2.323296 3.870460 40 H 6.937741 2.571416 2.606653 5.834596 5.070309 41 H 8.340402 5.191427 2.595570 4.751839 5.414045 42 H 5.801143 3.097570 5.820396 4.844240 2.129021 43 H 2.454608 6.801170 11.090880 6.153132 6.660149 44 H 8.040649 6.154517 6.757738 4.641764 3.128502 45 H 4.447793 8.705713 12.659863 7.039029 8.048892 46 H 4.889542 7.363788 10.092863 3.864606 5.861298 47 H 6.789966 10.845334 14.507983 8.483659 9.690505 48 H 7.106664 9.822314 12.349209 6.127788 7.988251 6 7 8 9 10 6 N 0.000000 7 N 5.121784 0.000000 8 N 6.964940 2.256122 0.000000 9 N 7.608766 10.655413 12.721909 0.000000 10 C 3.195914 2.982548 4.421960 10.311319 0.000000 11 C 2.488347 4.473782 5.861447 10.036096 1.558918 12 C 3.528799 2.427909 3.602809 10.310026 1.548845 13 C 4.646935 3.363325 4.198165 11.761050 1.535929 14 C 3.029334 5.405037 6.924161 10.111835 2.552272 15 C 1.295592 4.928674 6.478722 8.865632 2.544698 16 C 5.504932 4.192104 4.362494 12.865820 2.575323 17 C 5.470282 3.664820 4.528351 12.151148 2.546784 18 C 1.378549 6.013113 7.780630 6.865786 4.402707 19 C 6.837835 5.089861 4.836100 14.165610 3.864745 20 C 6.809658 4.652814 4.986157 13.508524 3.841014 21 C 6.030287 2.199810 1.321419 12.254407 3.531821 22 C 2.312848 6.490456 7.962318 7.771447 4.785401 23 C 7.377145 5.258675 5.110344 14.434654 4.329455 24 C 2.455485 6.715954 8.640961 5.390402 5.502301 25 C 6.431153 1.322214 1.354708 11.759568 4.084252 26 C 3.734867 7.945928 9.785770 4.831994 6.806063 27 C 2.833249 6.435623 8.537237 4.834921 5.525437 28 C 4.871057 8.785945 10.706625 3.509047 7.895120 29 C 4.216246 7.442349 9.574623 3.511966 6.817178 30 C 5.065679 8.563120 10.611979 2.595417 7.902006 31 C 6.467327 9.690438 11.755162 1.159536 9.222241 32 H 3.326910 4.964706 5.975090 10.935298 2.142043 33 H 2.936129 2.715479 4.201363 9.316477 2.161850 34 H 3.957946 3.303872 3.918313 10.946860 2.197092 35 H 2.795692 5.325161 7.103165 9.321168 2.823314 36 H 4.062479 5.509101 6.830705 11.069865 2.769260 37 H 3.273262 6.411136 7.882498 10.185912 3.500098 38 H 3.756138 2.001382 4.092850 9.610858 1.934247 39 H 5.236984 3.572343 4.858640 11.445093 2.706872 40 H 7.574273 5.905843 5.351402 15.008526 4.727035 41 H 7.550148 5.245232 5.600199 13.917829 4.710083 42 H 6.351528 3.227485 2.150391 12.850254 3.920032 43 H 3.354874 7.336304 8.706481 7.738168 5.801583 44 H 7.157083 2.100975 2.148626 11.960574 4.924214 45 H 4.091561 8.405233 10.096619 5.634338 7.117414 46 H 2.458078 5.626144 7.794959 5.655193 4.718194 47 H 5.835735 9.765859 11.626199 3.488179 8.885232 48 H 4.848440 7.527326 9.715647 3.493030 7.128376 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082941 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863951 4.489796 17 C 3.555957 3.645980 1.394717 3.616388 4.904883 18 C 3.670941 4.385927 5.882255 4.290351 2.217115 19 C 4.451207 4.387505 2.448527 4.884613 5.827831 20 C 4.733973 4.805460 2.437880 4.682200 6.159807 21 C 4.826383 2.529662 3.451431 6.031449 5.402812 22 C 3.915480 4.530436 6.172733 4.771725 2.436427 23 C 5.072797 5.079145 2.793636 5.204054 6.524028 24 C 4.935869 5.490833 7.009846 5.344607 3.583562 25 C 5.611927 3.472435 4.080330 6.529031 6.168004 26 C 6.158712 6.669429 8.315886 6.586312 4.723243 27 C 5.211503 5.672388 6.991364 5.420272 4.117484 28 C 7.349474 7.778478 9.410131 7.667376 5.971330 29 C 6.572355 6.939298 8.257676 6.687238 5.502448 30 C 7.529361 7.897818 9.386757 7.713473 6.299076 31 C 8.909714 9.219953 10.687354 9.026571 7.716496 32 H 1.094018 2.828866 2.627411 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173567 2.617411 34 H 2.742321 1.089221 2.867182 4.223691 3.050067 35 H 2.163913 4.176488 3.550957 1.090368 2.747185 36 H 2.171227 4.247191 2.714198 1.092635 3.446216 37 H 2.164487 4.705739 4.023711 1.092572 2.726991 38 H 3.221839 2.417876 2.722722 3.769854 3.749322 39 H 3.734433 3.886459 2.127910 3.601460 4.925731 40 H 5.168284 5.065816 3.424042 5.673250 6.472388 41 H 5.612469 5.716070 3.422344 5.377188 7.015080 42 H 4.980530 2.865937 3.743289 6.268891 5.552622 43 H 4.951116 5.401046 7.171644 5.816140 3.496374 44 H 6.468724 4.455439 4.879424 7.253235 7.020773 45 H 6.341732 6.891273 8.599829 6.866330 4.849561 46 H 4.559784 5.025043 6.126361 4.693636 3.710017 47 H 8.288345 8.705795 10.403384 8.627823 6.867906 48 H 7.036816 7.339113 8.491966 7.036377 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621680 6.789943 0.000000 19 C 1.383619 2.782381 7.983386 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487642 4.161122 6.813668 4.212249 4.793790 22 C 6.644310 7.271893 1.367388 7.998518 8.540141 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888411 7.760676 1.475648 9.242644 9.133602 25 C 4.662731 4.193666 7.295956 5.277358 4.855295 26 C 9.112946 9.125327 2.510953 10.478897 10.492745 27 C 8.055382 7.514495 2.481610 9.363015 8.893292 28 C 10.298845 10.110876 3.780989 11.657794 11.491547 29 C 9.372011 8.678039 3.761300 10.661640 10.045528 30 C 10.417447 9.913663 4.270406 11.743404 11.291772 31 C 11.763995 11.131999 5.706261 13.075024 12.499807 32 H 2.754739 3.832048 4.311445 3.978482 4.800754 33 H 4.136266 4.474365 3.591138 5.461128 5.727017 34 H 2.925694 4.169655 4.659758 4.208703 5.169073 35 H 4.587825 3.832102 4.098137 5.611683 4.994790 36 H 3.412846 2.987127 5.353036 4.197505 3.843645 37 H 4.583997 4.616382 4.323896 5.549650 5.573304 38 H 4.000691 2.892918 4.896592 5.052337 4.206135 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864705 8.638619 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383804 4.640794 7.060550 4.035265 5.154160 43 H 7.560146 8.308715 2.211072 8.903832 9.563802 44 H 5.548154 4.734385 8.026694 6.045168 5.287515 45 H 9.254173 9.528921 2.741252 10.620367 10.868865 46 H 7.274264 6.540491 2.666888 8.539879 7.911073 47 H 11.240560 11.147391 4.656992 12.607109 12.525797 48 H 9.695844 8.747319 4.628862 10.931706 10.082726 21 22 23 24 25 21 C 0.000000 22 C 6.862504 0.000000 23 C 4.793717 8.833709 0.000000 24 C 7.811130 2.540007 9.774892 0.000000 25 C 2.087925 7.700484 5.339138 7.992427 0.000000 26 C 8.931673 3.037015 11.082742 1.399785 9.188715 27 C 7.878723 3.763273 9.707775 1.399728 7.698290 28 C 9.957188 4.417221 12.178443 2.421143 10.001327 29 C 9.021313 4.947065 10.936419 2.420534 8.646551 30 C 9.999401 5.212813 12.114622 2.794988 9.757071 31 C 11.228713 6.624935 13.385361 4.230869 10.833698 32 H 4.830911 4.224760 4.834275 5.692924 5.969449 33 H 3.244511 3.825855 6.113914 4.578332 3.881779 34 H 2.647959 4.482022 5.158035 5.913660 4.134851 35 H 6.334693 4.872573 5.753847 4.900601 6.506166 36 H 6.022784 5.793856 4.352265 6.403397 6.492637 37 H 6.910363 4.664205 5.962956 5.391216 7.550671 38 H 3.711068 5.643531 5.102304 5.563292 3.195961 39 H 4.619209 7.250477 3.371472 7.377848 4.220346 40 H 4.692910 8.503454 2.160548 9.962293 5.997875 41 H 5.606981 9.411281 2.142773 9.805368 5.342062 42 H 1.080417 6.904661 4.870594 8.178479 3.147410 43 H 7.598931 1.079762 9.802714 2.944434 8.502135 44 H 3.131663 8.541829 5.902470 8.587337 1.080221 45 H 9.148768 2.750429 11.338870 2.161118 9.630575 46 H 7.193310 4.020103 8.789898 2.144556 6.896484 47 H 10.856447 5.083092 13.175901 3.404637 10.961716 48 H 9.290569 5.885375 11.076341 3.404059 8.677584 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807955 6.138678 8.075135 7.516945 8.387215 33 H 5.718871 4.781596 6.787698 6.016330 6.916889 34 H 6.978578 6.316643 8.182704 7.624133 8.468759 35 H 6.199232 4.730719 7.145893 5.910440 7.024137 36 H 7.666246 6.397475 8.729708 7.633964 8.718064 37 H 6.498503 5.637292 7.608775 6.883712 7.779355 38 H 6.920272 5.144971 7.755568 6.216001 7.451758 39 H 8.770521 6.954153 9.648409 8.025146 9.319312 40 H 11.140751 10.190185 12.368397 11.516007 12.542538 41 H 11.187057 9.438278 12.113410 10.512166 11.808689 42 H 9.231413 8.412681 10.340122 9.613898 10.515483 43 H 2.935198 4.300470 4.264968 5.302313 5.289527 44 H 9.786359 8.143307 10.491157 8.971724 10.120248 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229693 3.324491 0.000000 34 H 9.832220 2.600318 1.779572 0.000000 35 H 8.272794 3.058828 4.255706 4.717501 0.000000 36 H 10.003955 2.497817 4.736510 4.539457 1.776682 37 H 9.097650 2.479705 4.891958 4.857301 1.774825 38 H 8.616259 4.034446 2.553444 3.474544 3.463086 39 H 10.468844 4.281066 4.507421 4.623641 3.497836 40 H 13.900806 4.514713 6.141009 4.682632 6.493144 41 H 12.953332 5.773574 6.576044 6.170923 5.545562 42 H 11.793670 4.750617 3.640970 2.545055 6.731803 43 H 6.630670 5.161703 4.657661 5.256106 5.930989 44 H 11.100947 6.907147 4.770755 5.186336 7.115282 45 H 4.585071 6.837362 5.980175 7.034239 6.637933 46 H 4.601958 5.569616 4.236432 5.782392 3.917474 47 H 2.672986 8.953386 7.704744 9.042223 8.149788 48 H 2.675109 8.045882 6.466912 8.128924 6.150977 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805638 0.000000 39 H 3.106212 4.656185 2.418284 0.000000 40 H 5.015899 6.213993 6.027253 4.947688 0.000000 41 H 4.496408 6.265190 4.757438 2.498574 4.295687 42 H 6.249204 7.040897 4.525799 5.268870 4.283318 43 H 6.834156 5.632769 6.630891 8.308575 9.340942 44 H 7.179366 8.307599 3.721486 4.599636 6.795816 45 H 7.954311 6.668945 7.476472 9.284420 11.194586 46 H 5.593615 5.068838 4.187041 5.924864 9.419177 47 H 9.702674 8.500454 8.802334 10.710313 13.280689 48 H 7.897335 7.325021 6.270109 7.989278 11.843299 41 42 43 44 45 41 H 0.000000 42 H 6.057148 0.000000 43 H 10.454128 7.573264 0.000000 44 H 5.576999 4.162660 9.346207 0.000000 45 H 11.632313 9.326114 2.300811 10.309599 0.000000 46 H 8.412645 7.795449 4.762594 7.312900 4.292191 47 H 13.167651 11.193214 4.724834 11.460968 2.458079 48 H 10.446752 9.977024 6.318498 8.879612 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832793 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0787614683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0365779236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1624 979. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000030 -0.000001339 -0.000001022 2 9 -0.000000030 -0.000001009 -0.000000482 3 9 -0.000000059 0.000000723 -0.000000368 4 8 0.000000030 0.000000729 0.000000136 5 7 0.000000081 -0.000000552 0.000001349 6 7 0.000000187 -0.000000120 -0.000000609 7 7 -0.000000070 0.000000262 0.000001523 8 7 0.000000028 -0.000000476 0.000001871 9 7 -0.000000033 0.000000905 0.000000535 10 6 -0.000000048 0.000000025 0.000000117 11 6 -0.000000053 -0.000000078 -0.000000888 12 6 0.000000000 -0.000000581 0.000000542 13 6 -0.000000015 0.000000235 -0.000000342 14 6 -0.000000033 0.000000411 -0.000001376 15 6 -0.000000050 -0.000000630 -0.000000510 16 6 -0.000000033 -0.000000338 -0.000000146 17 6 0.000000020 0.000000955 -0.000000009 18 6 -0.000000058 -0.000000558 -0.000000547 19 6 0.000000075 -0.000000135 -0.000000374 20 6 -0.000000083 0.000001118 -0.000000108 21 6 0.000000133 -0.000000764 0.000001526 22 6 0.000000120 -0.000001388 -0.000000605 23 6 0.000000063 0.000000617 -0.000000380 24 6 0.000000070 -0.000000278 -0.000000300 25 6 -0.000000068 0.000000439 0.000002101 26 6 0.000000054 -0.000000659 -0.000000367 27 6 -0.000000052 0.000000428 -0.000000033 28 6 -0.000000059 -0.000000390 -0.000000095 29 6 -0.000000013 0.000000680 0.000000204 30 6 0.000000042 0.000000372 0.000000055 31 6 -0.000000023 0.000000646 0.000000300 32 1 0.000000044 -0.000000594 -0.000001005 33 1 -0.000000004 -0.000000578 0.000000629 34 1 0.000000032 -0.000001066 0.000000281 35 1 0.000000004 0.000000912 -0.000001121 36 1 -0.000000020 0.000000743 -0.000001412 37 1 -0.000000027 0.000000304 -0.000001861 38 1 -0.000000036 0.000000741 0.000000729 39 1 -0.000000044 0.000001376 0.000000103 40 1 0.000000001 -0.000000583 -0.000000542 41 1 -0.000000038 0.000001695 -0.000000057 42 1 -0.000000002 -0.000001211 0.000001275 43 1 0.000000042 -0.000001747 -0.000000760 44 1 -0.000000023 0.000000642 0.000002471 45 1 -0.000000003 -0.000001203 -0.000000637 46 1 -0.000000014 0.000000696 0.000000041 47 1 0.000000032 -0.000000638 -0.000000241 48 1 -0.000000037 0.000001260 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002471 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000047 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 25 26 34 64 83 85 88 99 DE= 9.09D-13 DEPred=-1.23D-11 R=-7.42D-02 Trust test=-7.42D-02 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00185 0.00240 0.00261 0.00374 0.00451 Eigenvalues --- 0.00572 0.01025 0.01192 0.01487 0.01571 Eigenvalues --- 0.01672 0.01798 0.01887 0.01968 0.02098 Eigenvalues --- 0.02148 0.02153 0.02168 0.02178 0.02189 Eigenvalues --- 0.02203 0.02207 0.02213 0.02240 0.02272 Eigenvalues --- 0.02275 0.02284 0.02346 0.02374 0.02458 Eigenvalues --- 0.02520 0.02916 0.03053 0.03874 0.04751 Eigenvalues --- 0.04838 0.05087 0.05282 0.05597 0.05676 Eigenvalues --- 0.05687 0.05824 0.06368 0.06677 0.07292 Eigenvalues --- 0.07905 0.08093 0.08340 0.09235 0.12227 Eigenvalues --- 0.13443 0.14240 0.15219 0.15672 0.15691 Eigenvalues --- 0.15892 0.15959 0.15980 0.15997 0.16004 Eigenvalues --- 0.16014 0.16022 0.16100 0.16364 0.16750 Eigenvalues --- 0.17199 0.18955 0.19863 0.21532 0.21927 Eigenvalues --- 0.22454 0.22757 0.22859 0.23458 0.23702 Eigenvalues --- 0.24100 0.24240 0.24535 0.24874 0.25094 Eigenvalues --- 0.25501 0.25839 0.26229 0.26904 0.27183 Eigenvalues --- 0.28296 0.28617 0.29679 0.30878 0.31306 Eigenvalues --- 0.32391 0.32905 0.33594 0.33990 0.34380 Eigenvalues --- 0.34509 0.34615 0.34839 0.34884 0.35252 Eigenvalues --- 0.35397 0.35480 0.35502 0.35531 0.35639 Eigenvalues --- 0.35648 0.35808 0.36095 0.36231 0.36480 Eigenvalues --- 0.36855 0.38463 0.41361 0.42183 0.42373 Eigenvalues --- 0.43017 0.43116 0.44256 0.45763 0.46167 Eigenvalues --- 0.46619 0.47006 0.47214 0.47533 0.47670 Eigenvalues --- 0.47893 0.48984 0.49462 0.50373 0.51147 Eigenvalues --- 0.52781 0.53438 0.54995 0.55829 0.60956 Eigenvalues --- 0.63161 0.65232 1.27668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.91966826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85043367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 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1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.025544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719688 2.594770 2 9 0 -3.548505 -0.954855 1.778523 3 9 0 -6.994529 -0.945080 -1.383006 4 8 0 -0.814691 0.222599 -1.278019 5 7 0 -2.097960 2.014386 0.698588 6 7 0 1.549814 -1.063089 0.252815 7 7 0 -1.832688 2.723077 -0.422901 8 7 0 -3.638147 3.568439 0.633398 9 7 0 8.612158 1.019666 -1.665191 10 6 0 -1.509664 -0.228782 -0.144023 11 6 0 -0.881542 -1.592045 0.276927 12 6 0 -1.347341 0.810984 0.992401 13 6 0 -2.997373 -0.431836 -0.467394 14 6 0 -0.813224 -2.562895 -0.906242 15 6 0 0.483073 -1.423728 0.893566 16 6 0 -3.942579 -0.781211 0.494753 17 6 0 -3.470305 -0.266411 -1.769010 18 6 0 2.649743 -0.992350 1.080794 19 6 0 -5.287164 -0.959104 0.221175 20 6 0 -4.810816 -0.435675 -2.096709 21 6 0 -3.181669 2.524956 1.303413 22 6 0 2.404306 -1.311068 2.387671 23 6 0 -5.698474 -0.778912 -1.090282 24 6 0 3.943161 -0.575761 0.505414 25 6 0 -2.782864 3.642506 -0.414570 26 6 0 5.141584 -0.713965 1.215400 27 6 0 3.975168 -0.026252 -0.781541 28 6 0 6.343824 -0.303488 0.662327 29 6 0 5.172807 0.385615 -1.344644 30 6 0 6.363291 0.250369 -0.622611 31 6 0 7.607162 0.675807 -1.200145 32 1 0 -1.539508 -2.010872 1.044090 33 1 0 -0.290332 1.069781 1.080951 34 1 0 -1.705028 0.422717 1.945139 35 1 0 -0.146063 -2.170474 -1.674230 36 1 0 -1.805643 -2.709198 -1.339313 37 1 0 -0.434463 -3.531935 -0.572751 38 1 0 -0.993022 1.173794 -1.371694 39 1 0 -2.753563 -0.004770 -2.537702 40 1 0 -5.985368 -1.226437 1.003848 41 1 0 -5.166830 -0.304927 -3.111215 42 1 0 -3.589807 2.111628 2.214393 43 1 0 3.087506 -1.316015 3.223793 44 1 0 -2.853488 4.391703 -1.189550 45 1 0 5.144376 -1.157888 2.205017 46 1 0 3.046705 0.073311 -1.331483 47 1 0 7.268799 -0.414889 1.216620 48 1 0 5.191317 0.813074 -2.340786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606249 4.266449 6.290063 0.000000 5 N 5.064247 3.476598 6.088338 2.960448 0.000000 6 N 2.560557 5.322815 8.700324 3.096341 4.793310 7 N 5.959192 4.617086 6.404825 2.831949 1.352904 8 N 7.145791 4.666855 5.975203 4.777035 2.188951 9 N 9.352722 12.792171 15.732404 9.468406 11.012881 10 C 3.850638 2.894864 5.668501 1.404521 2.467364 11 C 2.837049 3.126259 6.367303 2.390661 3.829337 12 C 3.656289 2.929385 6.373150 2.405144 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855251 14 C 3.925564 4.156383 6.407274 2.810195 5.017721 15 C 1.747183 4.154108 7.831118 3.018338 4.303530 16 C 5.225515 1.354072 3.587092 3.732832 3.355523 17 C 6.241873 3.614563 3.609674 2.744537 3.629657 18 C 2.536185 6.237509 9.954121 4.363760 5.632693 19 C 6.530944 2.334156 2.342795 4.862820 4.386410 20 C 7.387509 4.108576 2.353183 4.131899 4.601747 21 C 5.927761 3.531201 5.813424 4.191328 1.341984 22 C 1.717087 5.994490 10.133610 5.113840 5.846541 23 C 7.486019 3.589340 1.339051 4.988948 4.895536 24 C 3.984184 7.608521 11.105656 5.143459 6.575813 25 C 7.091300 5.150882 6.302534 4.039184 2.087819 26 C 4.712210 8.711647 12.413314 6.524684 7.753837 27 C 4.967134 8.001368 11.024529 4.821946 6.575551 28 C 6.085796 9.976390 13.509504 7.435459 8.754289 29 C 6.286279 9.360145 12.239946 5.990087 7.726043 30 C 6.763712 10.269456 13.432746 7.207896 8.743574 31 C 8.195602 11.661064 14.692518 8.434398 9.979297 32 H 2.780064 2.385505 6.064978 3.302415 4.078473 33 H 3.339752 3.898904 7.421388 2.560744 2.075090 34 H 3.322110 2.307352 6.397362 3.349850 2.059538 35 H 4.385148 4.997584 6.963324 2.516117 5.191649 36 H 4.794234 3.979471 5.480744 3.095347 5.152741 37 H 3.836548 4.676226 7.098084 3.839075 5.928339 38 H 5.209731 4.580994 6.364577 0.972290 2.492699 39 H 6.446267 4.490478 4.494808 2.323299 3.870449 40 H 6.937737 2.571416 2.606653 5.834597 5.070312 41 H 8.340399 5.191427 2.595570 4.751841 5.414034 42 H 5.801110 3.097581 5.820385 4.844238 2.129021 43 H 2.454607 6.801168 11.090880 6.153112 6.660127 44 H 8.040608 6.154525 6.757728 4.641761 3.128502 45 H 4.447791 8.705705 12.659866 7.039017 8.048856 46 H 4.889546 7.363835 10.092876 3.864651 5.861445 47 H 6.789965 10.845338 14.507986 8.483656 9.690506 48 H 7.106668 9.822361 12.349222 6.127828 7.988398 6 7 8 9 10 6 N 0.000000 7 N 5.121813 0.000000 8 N 6.964972 2.256122 0.000000 9 N 7.608765 10.655501 12.722017 0.000000 10 C 3.195928 2.982547 4.421958 10.311346 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558918 12 C 3.528831 2.427909 3.602809 10.310091 1.548844 13 C 4.646944 3.363324 4.198159 11.761070 1.535929 14 C 3.029320 5.405037 6.924156 10.111804 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504941 4.192108 4.362495 12.865844 2.575323 17 C 5.470289 3.664811 4.528335 12.151159 2.546785 18 C 1.378549 6.013126 7.780651 6.865787 4.402713 19 C 6.837843 5.089862 4.836097 14.165630 3.864744 20 C 6.809664 4.652805 4.986138 13.508532 3.841014 21 C 6.030320 2.199810 1.321419 12.254504 3.531819 22 C 2.312847 6.490436 7.962305 7.771450 4.785392 23 C 7.377151 5.258671 5.110331 14.434666 4.329455 24 C 2.455484 6.715991 8.641007 5.390403 5.502315 25 C 6.431183 1.322215 1.354708 11.759671 4.084250 26 C 3.734872 7.945927 9.785775 4.831994 6.806066 27 C 2.833242 6.435730 8.537354 4.834921 5.525471 28 C 4.871060 8.785965 10.706653 3.509047 7.895129 29 C 4.216241 7.442466 9.574755 3.511966 6.817213 30 C 5.065679 8.563191 10.612065 2.595417 7.902029 31 C 6.467326 9.690520 11.755261 1.159536 9.222266 32 H 3.326909 4.964705 5.975087 10.935296 2.142043 33 H 2.936168 2.715478 4.201364 9.316552 2.161850 34 H 3.957977 3.303872 3.918313 10.946925 2.197092 35 H 2.795676 5.325164 7.103163 9.321133 2.823316 36 H 4.062467 5.509098 6.830695 11.069833 2.769258 37 H 3.273242 6.411136 7.882493 10.185864 3.500098 38 H 3.756153 2.001381 4.092848 9.610899 1.934247 39 H 5.236991 3.572330 4.858620 11.445102 2.706874 40 H 7.574280 5.905847 5.351404 15.008548 4.727034 41 H 7.550153 5.245220 5.600175 13.917831 4.710083 42 H 6.351561 3.227485 2.150391 12.850350 3.920030 43 H 3.354874 7.336277 8.706460 7.738175 5.801571 44 H 7.157111 2.100975 2.148626 11.960682 4.924212 45 H 4.091571 8.405193 10.096577 5.634337 7.117406 46 H 2.458066 5.626301 7.795122 5.655194 4.718244 47 H 5.835740 9.765855 11.626199 3.488179 8.885234 48 H 4.848432 7.527486 9.715825 3.493030 7.128421 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174090 3.085125 1.393272 3.863942 4.489797 17 C 3.555961 3.645976 1.394717 3.616391 4.904884 18 C 3.670941 4.385945 5.882260 4.290346 2.217115 19 C 4.451206 4.387505 2.448527 4.884604 5.827832 20 C 4.733976 4.805456 2.437880 4.682202 6.159809 21 C 4.826382 2.529662 3.451426 6.031446 5.402816 22 C 3.915480 4.530424 6.172729 4.771733 2.436427 23 C 5.072798 5.079143 2.793636 5.204050 6.524030 24 C 4.935869 5.490868 7.009856 5.344593 3.583562 25 C 5.611926 3.472435 4.080326 6.529029 6.168005 26 C 6.158718 6.669434 8.315889 6.586323 4.723247 27 C 5.211496 5.672472 6.991388 5.420222 4.117481 28 C 7.349478 7.778498 9.410138 7.667377 5.971332 29 C 6.572349 6.939384 8.257701 6.687187 5.502445 30 C 7.529360 7.897874 9.386774 7.713448 6.299076 31 C 8.909713 9.220014 10.687373 9.026542 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173571 2.617414 34 H 2.742322 1.089221 2.867182 4.223691 3.050074 35 H 2.163913 4.176491 3.550955 1.090368 2.747184 36 H 2.171226 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417874 2.722724 3.769856 3.749317 39 H 3.734440 3.886455 2.127910 3.601469 4.925734 40 H 5.168281 5.065818 3.424042 5.673239 6.472389 41 H 5.612474 5.716065 3.422344 5.377193 7.015083 42 H 4.980530 2.865937 3.743283 6.268887 5.552628 43 H 4.951116 5.401028 7.171637 5.816149 3.496374 44 H 6.468722 4.455439 4.879420 7.253232 7.020772 45 H 6.341743 6.891247 8.599826 6.866366 4.849569 46 H 4.559772 5.025161 6.126394 4.693556 3.710010 47 H 8.288352 8.705797 10.403387 8.627837 6.867910 48 H 7.036806 7.339223 8.491999 7.036306 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789945 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487644 4.161109 6.813690 4.212247 4.793776 22 C 6.644308 7.271888 1.367388 7.998519 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888423 7.760682 1.475648 9.242654 9.133607 25 C 4.662733 4.193651 7.295973 5.277358 4.855279 26 C 9.112951 9.125329 2.510953 10.478901 10.492748 27 C 8.055408 7.514508 2.481610 9.363036 8.893301 28 C 10.298854 10.110880 3.780989 11.657802 11.491551 29 C 9.372039 8.678053 3.761301 10.661663 10.045538 30 C 10.417467 9.913673 4.270407 11.743420 11.291780 31 C 11.764017 11.132010 5.706262 13.075042 12.499815 32 H 2.754739 3.832056 4.311445 3.978484 4.800762 33 H 4.136267 4.474362 3.591160 5.461128 5.727015 34 H 2.925696 4.169653 4.659779 4.208703 5.169071 35 H 4.587818 3.832104 4.098130 5.611675 4.994790 36 H 3.412833 2.987130 5.353032 4.197492 3.843646 37 H 4.583986 4.616386 4.323890 5.549639 5.573306 38 H 4.000694 2.892919 4.896592 5.052340 4.206137 39 H 3.348493 1.083079 6.577579 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383804 4.640782 7.060575 4.035261 5.154146 43 H 7.560143 8.308708 2.211072 8.903831 9.563798 44 H 5.548156 4.734370 8.026708 6.045168 5.287499 45 H 9.254169 9.528921 2.741254 10.620366 10.868867 46 H 7.274300 6.540509 2.666888 8.539907 7.911085 47 H 11.240564 11.147393 4.656993 12.607113 12.525800 48 H 9.695880 8.747337 4.628862 10.931735 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862493 0.000000 23 C 4.793707 8.833708 0.000000 24 C 7.811175 2.540008 9.774899 0.000000 25 C 2.087925 7.700466 5.339129 7.992469 0.000000 26 C 8.931680 3.037012 11.082746 1.399785 9.188716 27 C 7.878833 3.763279 9.707789 1.399728 7.698405 28 C 9.957214 4.417220 12.178449 2.421144 10.001350 29 C 9.021433 4.947070 10.936433 2.420534 8.646679 30 C 9.999479 5.212816 12.114633 2.794989 9.757152 31 C 11.228803 6.624938 13.385373 4.230869 10.833792 32 H 4.830909 4.224761 4.834281 5.692924 5.969447 33 H 3.244511 3.825838 6.113912 4.578375 3.881779 34 H 2.647959 4.482017 5.158033 5.913697 4.134851 35 H 6.334692 4.872577 5.753843 4.900583 6.506166 36 H 6.022775 5.793863 4.352259 6.403384 6.492630 37 H 6.910359 4.664221 5.962951 5.391196 7.550669 38 H 3.711066 5.643509 5.102306 5.563307 3.195959 39 H 4.619194 7.250471 3.371472 7.377852 4.220327 40 H 4.692912 8.503456 2.160548 9.962305 5.997879 41 H 5.606963 9.411278 2.142773 9.805370 5.342041 42 H 1.080417 6.904655 4.870583 8.178525 3.147410 43 H 7.598913 1.079762 9.802712 2.944436 8.502109 44 H 3.131663 8.541809 5.902461 8.587377 1.080221 45 H 9.148730 2.750420 11.338872 2.161119 9.630531 46 H 7.193462 4.020111 8.789916 2.144556 6.896648 47 H 10.856450 5.083088 13.175905 3.404638 10.961713 48 H 9.290728 5.885382 11.076359 3.404059 8.677762 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807959 6.138672 8.075137 7.516939 8.387213 33 H 5.718876 4.781701 6.787721 6.016435 6.916955 34 H 6.978586 6.316723 8.182726 7.624216 8.468815 35 H 6.199241 4.730658 7.145892 5.910380 7.024107 36 H 7.666256 6.397428 8.729709 7.633915 8.718038 37 H 6.498518 5.637219 7.608775 6.883639 7.779317 38 H 6.920266 5.145027 7.755573 6.216060 7.451791 39 H 8.770523 6.954163 9.648413 8.025156 9.319319 40 H 11.140756 10.190208 12.368406 11.516032 12.542556 41 H 11.187059 9.438281 12.113413 10.512169 11.808691 42 H 9.231422 8.412788 10.340151 9.614014 10.515562 43 H 2.935190 4.300481 4.264965 5.302324 5.289532 44 H 9.786358 8.143423 10.491179 8.971857 10.120331 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229765 3.324489 0.000000 34 H 9.832281 2.600316 1.779572 0.000000 35 H 8.272761 3.058828 4.255713 4.717504 0.000000 36 H 10.003925 2.497819 4.736511 4.539454 1.776682 37 H 9.097606 2.479705 4.891962 4.857302 1.774825 38 H 8.616297 4.034446 2.553441 3.474543 3.463090 39 H 10.468852 4.281076 4.507418 4.623638 3.497844 40 H 13.900827 4.514713 6.141010 4.682633 6.493134 41 H 12.953335 5.773584 6.576040 6.170919 5.545565 42 H 11.793759 4.750615 3.640971 2.545056 6.731802 43 H 6.630676 5.161704 4.657637 5.256095 5.930995 44 H 11.101045 6.907145 4.770755 5.186336 7.115281 45 H 4.585071 6.837371 5.980141 7.034216 6.637969 46 H 4.601958 5.569607 4.236580 5.782500 3.917374 47 H 2.672987 8.953390 7.704746 9.042229 8.149802 48 H 2.675109 8.045873 6.467045 8.129029 6.150893 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805640 0.000000 39 H 3.106223 4.656195 2.418283 0.000000 40 H 5.015883 6.213979 6.027257 4.947688 0.000000 41 H 4.496413 6.265195 4.757438 2.498573 4.295687 42 H 6.249195 7.040893 4.525798 5.268856 4.283318 43 H 6.834164 5.632789 6.630864 8.308566 9.340944 44 H 7.179359 8.307596 3.721485 4.599616 6.795820 45 H 7.954345 6.668998 7.476446 9.284422 11.194584 46 H 5.593541 5.068727 4.187132 5.924877 9.419207 47 H 9.702687 8.500474 8.802327 10.710316 13.280694 48 H 7.897266 7.324920 6.270192 7.989291 11.843331 41 42 43 44 45 41 H 0.000000 42 H 6.057131 0.000000 43 H 10.454122 7.573251 0.000000 44 H 5.576977 4.162660 9.346179 0.000000 45 H 11.632318 9.326080 2.300788 10.309552 0.000000 46 H 8.412649 7.795593 4.762608 7.313066 4.292191 47 H 13.167653 11.193219 4.724826 11.460963 2.458078 48 H 10.446755 9.977176 6.318511 8.879799 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832805 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779957204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0358121796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3612 2970. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 -0.000001463 -0.000000988 2 9 -0.000000025 -0.000000989 -0.000000463 3 9 -0.000000041 0.000000733 -0.000000369 4 8 -0.000000030 0.000000639 0.000000089 5 7 0.000000019 -0.000000255 0.000001365 6 7 0.000000082 -0.000000139 -0.000000501 7 7 -0.000000121 0.000000211 0.000001499 8 7 0.000000139 -0.000000373 0.000001970 9 7 0.000000014 0.000000937 0.000000505 10 6 0.000000031 -0.000000060 0.000000008 11 6 -0.000000047 -0.000000128 -0.000000767 12 6 -0.000000006 -0.000000501 0.000000543 13 6 0.000000018 0.000000243 -0.000000299 14 6 0.000000007 0.000000438 -0.000001358 15 6 0.000000006 -0.000000524 -0.000000652 16 6 -0.000000038 -0.000000318 -0.000000200 17 6 0.000000026 0.000000938 -0.000000000 18 6 -0.000000080 -0.000000569 -0.000000574 19 6 0.000000027 -0.000000132 -0.000000391 20 6 -0.000000093 0.000001128 -0.000000113 21 6 0.000000002 -0.000000939 0.000001522 22 6 0.000000093 -0.000001323 -0.000000658 23 6 0.000000047 0.000000585 -0.000000334 24 6 -0.000000006 -0.000000274 -0.000000343 25 6 -0.000000060 0.000000374 0.000002055 26 6 0.000000063 -0.000000675 -0.000000426 27 6 0.000000006 0.000000444 -0.000000012 28 6 0.000000008 -0.000000357 -0.000000226 29 6 0.000000026 0.000000735 0.000000276 30 6 -0.000000004 0.000000345 0.000000115 31 6 -0.000000125 0.000000600 0.000000351 32 1 0.000000069 -0.000000580 -0.000001066 33 1 0.000000015 -0.000000617 0.000000657 34 1 0.000000010 -0.000001078 0.000000323 35 1 -0.000000024 0.000000915 -0.000001118 36 1 -0.000000020 0.000000727 -0.000001403 37 1 -0.000000013 0.000000305 -0.000001866 38 1 -0.000000068 0.000000739 0.000000673 39 1 0.000000052 0.000001381 0.000000094 40 1 0.000000008 -0.000000560 -0.000000541 41 1 -0.000000033 0.000001673 -0.000000042 42 1 0.000000023 -0.000001191 0.000001281 43 1 0.000000049 -0.000001774 -0.000000695 44 1 -0.000000001 0.000000637 0.000002486 45 1 0.000000028 -0.000001252 -0.000000653 46 1 -0.000000003 0.000000737 0.000000078 47 1 0.000000011 -0.000000695 -0.000000289 48 1 -0.000000029 0.000001302 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002486 RMS 0.000000704 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 0.000000054 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 25 26 34 64 72 83 85 88 100 DE= 6.37D-12 DEPred=-3.03D-11 R=-2.10D-01 Trust test=-2.10D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00182 0.00235 0.00274 0.00365 0.00484 Eigenvalues --- 0.00581 0.00972 0.01074 0.01459 0.01567 Eigenvalues --- 0.01687 0.01792 0.01877 0.01964 0.02093 Eigenvalues --- 0.02111 0.02150 0.02168 0.02177 0.02189 Eigenvalues --- 0.02205 0.02209 0.02214 0.02241 0.02272 Eigenvalues --- 0.02276 0.02284 0.02340 0.02376 0.02415 Eigenvalues --- 0.02513 0.02923 0.03159 0.03845 0.04727 Eigenvalues --- 0.04829 0.05118 0.05283 0.05571 0.05672 Eigenvalues --- 0.05687 0.05871 0.06269 0.06459 0.07439 Eigenvalues --- 0.07945 0.08104 0.08963 0.09219 0.12059 Eigenvalues --- 0.12381 0.14244 0.15155 0.15504 0.15687 Eigenvalues --- 0.15866 0.15963 0.15987 0.15995 0.16004 Eigenvalues --- 0.16023 0.16030 0.16099 0.16336 0.16615 Eigenvalues --- 0.17063 0.18605 0.19795 0.20727 0.21928 Eigenvalues --- 0.22438 0.22767 0.22846 0.23397 0.23514 Eigenvalues --- 0.24100 0.24184 0.24538 0.24857 0.25146 Eigenvalues --- 0.25483 0.25847 0.26264 0.26639 0.27191 Eigenvalues --- 0.27967 0.28804 0.29651 0.31094 0.31299 Eigenvalues --- 0.31909 0.32739 0.33057 0.33994 0.34356 Eigenvalues --- 0.34519 0.34611 0.34835 0.34882 0.35107 Eigenvalues --- 0.35321 0.35422 0.35489 0.35509 0.35580 Eigenvalues --- 0.35643 0.35660 0.35888 0.36148 0.36347 Eigenvalues --- 0.37484 0.38270 0.40973 0.41571 0.42431 Eigenvalues --- 0.42894 0.43188 0.44180 0.45653 0.46034 Eigenvalues --- 0.46379 0.46697 0.47077 0.47466 0.47726 Eigenvalues --- 0.47886 0.49208 0.49554 0.50180 0.51126 Eigenvalues --- 0.52660 0.53458 0.54749 0.55933 0.60646 Eigenvalues --- 0.62183 0.64429 1.27669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.01655640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44713 0.55287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 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0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 -0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 -0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 -0.00000 0.00000 -0.00000 3.13062 D88 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93453 0.00000 0.00003 -0.00000 0.00003 -2.93450 D90 0.20894 0.00000 0.00003 0.00000 0.00003 0.20898 D91 0.22281 0.00000 0.00003 -0.00000 0.00003 0.22284 D92 -2.91690 0.00000 0.00003 -0.00000 0.00003 -2.91686 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 0.00000 0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 -0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 -0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 -0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.945749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719714 2.594768 2 9 0 -3.548505 -0.954833 1.778531 3 9 0 -6.994533 -0.945073 -1.382993 4 8 0 -0.814692 0.222579 -1.278029 5 7 0 -2.097944 2.014389 0.698570 6 7 0 1.549810 -1.063090 0.252817 7 7 0 -1.832676 2.723068 -0.422928 8 7 0 -3.638122 3.568451 0.633376 9 7 0 8.612145 1.019713 -1.665172 10 6 0 -1.509663 -0.228790 -0.144026 11 6 0 -0.881546 -1.592053 0.276932 12 6 0 -1.347332 0.810984 0.992389 13 6 0 -2.997373 -0.431840 -0.467392 14 6 0 -0.813234 -2.562911 -0.906230 15 6 0 0.483071 -1.423737 0.893569 16 6 0 -3.942580 -0.781200 0.494761 17 6 0 -3.470306 -0.266427 -1.769010 18 6 0 2.649741 -0.992359 1.080794 19 6 0 -5.287167 -0.959088 0.221186 20 6 0 -4.810819 -0.435688 -2.096705 21 6 0 -3.181647 2.524970 1.303398 22 6 0 2.404309 -1.311091 2.387669 23 6 0 -5.698477 -0.778909 -1.090273 24 6 0 3.943157 -0.575762 0.505416 25 6 0 -2.782846 3.642503 -0.414599 26 6 0 5.141585 -0.714006 1.215384 27 6 0 3.975155 -0.026202 -0.781518 28 6 0 6.343824 -0.303517 0.662315 29 6 0 5.172791 0.385677 -1.344616 30 6 0 6.363282 0.250392 -0.622601 31 6 0 7.607150 0.675843 -1.200130 32 1 0 -1.539512 -2.010871 1.044099 33 1 0 -0.290321 1.069776 1.080934 34 1 0 -1.705018 0.422727 1.945131 35 1 0 -0.146071 -2.170499 -1.674221 36 1 0 -1.805654 -2.709211 -1.339300 37 1 0 -0.434478 -3.531950 -0.572733 38 1 0 -0.993023 1.173773 -1.371712 39 1 0 -2.753564 -0.004799 -2.537704 40 1 0 -5.985371 -1.226409 1.003863 41 1 0 -5.166833 -0.304950 -3.111211 42 1 0 -3.589781 2.111655 2.214385 43 1 0 3.087512 -1.316044 3.223788 44 1 0 -2.853471 4.391693 -1.189585 45 1 0 5.144383 -1.157971 2.204981 46 1 0 3.046687 0.073391 -1.331447 47 1 0 7.268803 -0.414949 1.216593 48 1 0 5.191295 0.813177 -2.340742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606260 4.266450 6.290061 0.000000 5 N 5.064267 3.476596 6.088342 2.960450 0.000000 6 N 2.560556 5.322813 8.700322 3.096337 4.793296 7 N 5.959214 4.617082 6.404823 2.831949 1.352905 8 N 7.145811 4.666851 5.975210 4.777037 2.188951 9 N 9.352719 12.792159 15.732400 9.468398 11.012841 10 C 3.850647 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367303 2.390661 3.829337 12 C 3.656308 2.929385 6.373152 2.405145 1.448424 13 C 5.007415 2.370958 4.132677 2.418572 2.855254 14 C 3.925555 4.156389 6.407274 2.810194 5.017722 15 C 1.747182 4.154111 7.831119 3.018340 4.303530 16 C 5.225522 1.354072 3.587092 3.732832 3.355523 17 C 6.241877 3.614563 3.609674 2.744535 3.629662 18 C 2.536184 6.237508 9.954120 4.363762 5.632686 19 C 6.530949 2.334156 2.342795 4.862819 4.386411 20 C 7.387512 4.108576 2.353183 4.131897 4.601752 21 C 5.927781 3.531199 5.813433 4.191330 1.341984 22 C 1.717087 5.994494 10.133612 5.113849 5.846551 23 C 7.486022 3.589340 1.339051 4.988946 4.895539 24 C 3.984184 7.608516 11.105654 5.143457 6.575796 25 C 7.091321 5.150878 6.302535 4.039186 2.087819 26 C 4.712210 8.711648 12.413313 6.524687 7.753839 27 C 4.967132 8.001354 11.024525 4.821934 6.575500 28 C 6.085795 9.976388 13.509502 7.435459 8.754282 29 C 6.286277 9.360130 12.239941 5.990075 7.725989 30 C 6.763711 10.269447 13.432742 7.207890 8.743542 31 C 8.195600 11.661054 14.692514 8.434390 9.979260 32 H 2.780061 2.385511 6.064978 3.302415 4.078475 33 H 3.339774 3.898904 7.421389 2.560745 2.075090 34 H 3.322129 2.307352 6.397364 3.349851 2.059537 35 H 4.385140 4.997590 6.963327 2.516117 5.191650 36 H 4.794226 3.979478 5.480745 3.095344 5.152741 37 H 3.836531 4.676232 7.098083 3.839075 5.928339 38 H 5.209748 4.580992 6.364571 0.972290 2.492700 39 H 6.446269 4.490478 4.494808 2.323296 3.870456 40 H 6.937743 2.571416 2.606652 5.834597 5.070312 41 H 8.340401 5.191427 2.595570 4.751839 5.414041 42 H 5.801128 3.097582 5.820399 4.844242 2.129021 43 H 2.454608 6.801174 11.090883 6.153122 6.660140 44 H 8.040630 6.154521 6.757727 4.641762 3.128502 45 H 4.447790 8.705713 12.659865 7.039023 8.048879 46 H 4.889544 7.363815 10.092871 3.864629 5.861372 47 H 6.789964 10.845341 14.507986 8.483659 9.690510 48 H 7.106666 9.822341 12.349217 6.127810 7.988326 6 7 8 9 10 6 N 0.000000 7 N 5.121800 0.000000 8 N 6.964958 2.256122 0.000000 9 N 7.608766 10.655462 12.721966 0.000000 10 C 3.195922 2.982547 4.421960 10.311335 0.000000 11 C 2.488347 4.473781 5.861447 10.036097 1.558917 12 C 3.528817 2.427910 3.602809 10.310061 1.548845 13 C 4.646940 3.363323 4.198164 11.761062 1.535929 14 C 3.029328 5.405036 6.924159 10.111822 2.552272 15 C 1.295593 4.928675 6.478724 8.865632 2.544698 16 C 5.504938 4.192105 4.362496 12.865835 2.575324 17 C 5.470285 3.664812 4.528345 12.151154 2.546784 18 C 1.378548 6.013123 7.780642 6.865786 4.402711 19 C 6.837841 5.089858 4.836099 14.165622 3.864745 20 C 6.809661 4.652806 4.986150 13.508529 3.841014 21 C 6.030305 2.199810 1.321420 12.254457 3.531821 22 C 2.312847 6.490450 7.962314 7.771447 4.785397 23 C 7.377148 5.258669 5.110338 14.434661 4.329455 24 C 2.455484 6.715977 8.640987 5.390402 5.502309 25 C 6.431170 1.322215 1.354708 11.759624 4.084251 26 C 3.734869 7.945934 9.785777 4.831993 6.806066 27 C 2.833246 6.435680 8.537297 4.834921 5.525456 28 C 4.871058 8.785962 10.706644 3.509047 7.895126 29 C 4.216244 7.442411 9.574691 3.511966 6.817197 30 C 5.065679 8.563161 10.612025 2.595417 7.902019 31 C 6.467326 9.690485 11.755215 1.159536 9.222255 32 H 3.326910 4.964705 5.975089 10.935297 2.142043 33 H 2.936150 2.715481 4.201364 9.316517 2.161850 34 H 3.957964 3.303872 3.918313 10.946895 2.197092 35 H 2.795683 5.325164 7.103166 9.321152 2.823316 36 H 4.062473 5.509095 6.830698 11.069851 2.769257 37 H 3.273256 6.411135 7.882495 10.185894 3.500098 38 H 3.756148 2.001381 4.092849 9.610884 1.934247 39 H 5.236985 3.572334 4.858632 11.445098 2.706872 40 H 7.574279 5.905843 5.351404 15.008540 4.727035 41 H 7.550150 5.245223 5.600189 13.917830 4.710083 42 H 6.351547 3.227485 2.150391 12.850303 3.920035 43 H 3.354874 7.336294 8.706473 7.738169 5.801578 44 H 7.157099 2.100975 2.148626 11.960634 4.924213 45 H 4.091565 8.405220 10.096604 5.634337 7.117411 46 H 2.458073 5.626223 7.795040 5.655194 4.718221 47 H 5.835738 9.765864 11.626205 3.488178 8.885235 48 H 4.848437 7.527408 9.715736 3.493030 7.128401 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532027 3.908092 3.082938 0.000000 15 C 1.506901 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489798 17 C 3.555958 3.645978 1.394717 3.616387 4.904883 18 C 3.670941 4.385938 5.882258 4.290349 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827833 20 C 4.733975 4.805459 2.437880 4.682199 6.159809 21 C 4.826383 2.529662 3.451432 6.031449 5.402815 22 C 3.915480 4.530432 6.172732 4.771730 2.436427 23 C 5.072798 5.079144 2.793635 5.204050 6.524030 24 C 4.935869 5.490854 7.009852 5.344601 3.583562 25 C 5.611927 3.472436 4.080328 6.529030 6.168006 26 C 6.158715 6.669435 8.315889 6.586317 4.723245 27 C 5.211501 5.672432 6.991378 5.420250 4.117483 28 C 7.349476 7.778492 9.410136 7.667377 5.971331 29 C 6.572353 6.939343 8.257690 6.687216 5.502447 30 C 7.529362 7.897849 9.386767 7.713462 6.299076 31 C 8.909715 9.219986 10.687365 9.026559 7.716496 32 H 1.094018 2.828865 2.627414 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742322 1.089221 2.867183 4.223692 3.050073 35 H 2.163913 4.176491 3.550957 1.090368 2.747183 36 H 2.171227 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726995 38 H 3.221839 2.417876 2.722721 3.769855 3.749321 39 H 3.734435 3.886457 2.127910 3.601462 4.925731 40 H 5.168284 5.065818 3.424042 5.673244 6.472391 41 H 5.612472 5.716068 3.422344 5.377189 7.015081 42 H 4.980533 2.865937 3.743293 6.268893 5.552628 43 H 4.951117 5.401039 7.171642 5.816145 3.496374 44 H 6.468723 4.455439 4.879420 7.253232 7.020774 45 H 6.341736 6.891264 8.599828 6.866345 4.849563 46 H 4.559780 5.025103 6.126379 4.693601 3.710015 47 H 8.288348 8.705800 10.403387 8.627829 6.867908 48 H 7.036813 7.339169 8.491984 7.036346 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621685 6.789944 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754798 1.390326 8.128120 2.423525 0.000000 21 C 3.487646 4.161119 6.813681 4.212251 4.793787 22 C 6.644312 7.271891 1.367388 7.998521 8.540140 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888419 7.760678 1.475648 9.242651 9.133605 25 C 4.662731 4.193658 7.295968 5.277356 4.855285 26 C 9.112951 9.125328 2.510953 10.478901 10.492747 27 C 8.055398 7.514501 2.481610 9.363028 8.893296 28 C 10.298852 10.110878 3.780989 11.657800 11.491549 29 C 9.372028 8.678046 3.761300 10.661653 10.045534 30 C 10.417460 9.913668 4.270407 11.743414 11.291776 31 C 11.764008 11.132005 5.706261 13.075035 12.499811 32 H 2.754741 3.832053 4.311445 3.978485 4.800760 33 H 4.136268 4.474363 3.591151 5.461129 5.727016 34 H 2.925696 4.169655 4.659772 4.208704 5.169073 35 H 4.587822 3.832103 4.098132 5.611680 4.994790 36 H 3.412837 2.987124 5.353034 4.197497 3.843642 37 H 4.583988 4.616381 4.323896 5.549641 5.573301 38 H 4.000691 2.892915 4.896595 5.052335 4.206132 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837792 2.163607 8.896307 3.398124 1.083080 42 H 3.383812 4.640795 7.060564 4.035272 5.154162 43 H 7.560148 8.308712 2.211072 8.903835 9.563801 44 H 5.548153 4.734375 8.026704 6.045164 5.287503 45 H 9.254172 9.528920 2.741252 10.620368 10.868865 46 H 7.274285 6.540500 2.666888 8.539895 7.911079 47 H 11.240565 11.147392 4.656992 12.607113 12.525799 48 H 9.695865 8.747329 4.628862 10.931723 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862500 0.000000 23 C 4.793716 8.833710 0.000000 24 C 7.811155 2.540007 9.774896 0.000000 25 C 2.087925 7.700478 5.339131 7.992452 0.000000 26 C 8.931680 3.037013 11.082744 1.399785 9.188722 27 C 7.878779 3.763275 9.707783 1.399728 7.698350 28 C 9.957204 4.417220 12.178447 2.421144 10.001345 29 C 9.021374 4.947067 10.936427 2.420534 8.646618 30 C 9.999442 5.212813 12.114628 2.794988 9.757117 31 C 11.228760 6.624935 13.385368 4.230868 10.833750 32 H 4.830911 4.224760 4.834280 5.692924 5.969448 33 H 3.244510 3.825848 6.113913 4.578356 3.881781 34 H 2.647959 4.482023 5.158035 5.913682 4.134851 35 H 6.334696 4.872573 5.753845 4.900591 6.506168 36 H 6.022779 5.793860 4.352259 6.403390 6.492630 37 H 6.910361 4.664215 5.962950 5.391210 7.550670 38 H 3.711068 5.643523 5.102301 5.563304 3.195960 39 H 4.619205 7.250472 3.371472 7.377848 4.220337 40 H 4.692914 8.503459 2.160548 9.962302 5.997875 41 H 5.606976 9.411280 2.142773 9.805368 5.342050 42 H 1.080417 6.904660 4.870597 8.178504 3.147411 43 H 7.598924 1.079762 9.802716 2.944434 8.502126 44 H 3.131663 8.541823 5.902461 8.587362 1.080221 45 H 9.148753 2.750423 11.338871 2.161119 9.630561 46 H 7.193386 4.020107 8.789908 2.144556 6.896566 47 H 10.856453 5.083089 13.175904 3.404638 10.961722 48 H 9.290649 5.885378 11.076351 3.404058 8.677675 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807956 6.138676 8.075135 7.516943 8.387214 33 H 5.718878 4.781650 6.787713 6.016384 6.916925 34 H 6.978586 6.316685 8.182719 7.624177 8.468790 35 H 6.199234 4.730690 7.145891 5.910412 7.024123 36 H 7.666250 6.397453 8.729708 7.633942 8.718052 37 H 6.498512 5.637262 7.608778 6.883682 7.779341 38 H 6.920274 5.145003 7.755576 6.216035 7.451779 39 H 8.770520 6.954157 9.648410 8.025150 9.319314 40 H 11.140757 10.190199 12.368405 11.516022 12.542550 41 H 11.187057 9.438279 12.113411 10.512167 11.808689 42 H 9.231420 8.412735 10.340139 9.613957 10.515524 43 H 2.935193 4.300474 4.264965 5.302316 5.289527 44 H 9.786366 8.143368 10.491175 8.971794 10.120295 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229731 3.324489 0.000000 34 H 9.832253 2.600317 1.779572 0.000000 35 H 8.272778 3.058827 4.255710 4.717504 0.000000 36 H 10.003941 2.497819 4.736509 4.539455 1.776682 37 H 9.097633 2.479703 4.891961 4.857302 1.774825 38 H 8.616283 4.034446 2.553444 3.474544 3.463090 39 H 10.468847 4.281071 4.507418 4.623639 3.497839 40 H 13.900819 4.514716 6.141010 4.682634 6.493140 41 H 12.953333 5.773581 6.576042 6.170922 5.545563 42 H 11.793716 4.750620 3.640970 2.545056 6.731808 43 H 6.630671 5.161703 4.657651 5.256104 5.930990 44 H 11.101002 6.907146 4.770757 5.186336 7.115283 45 H 4.585071 6.837364 5.980163 7.034232 6.637946 46 H 4.601957 5.569614 4.236507 5.782448 3.917428 47 H 2.672986 8.953387 7.704750 9.042230 8.149793 48 H 2.675109 8.045879 6.466980 8.128979 6.150939 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805640 0.000000 39 H 3.106212 4.656186 2.418279 0.000000 40 H 5.015890 6.213983 6.027253 4.947688 0.000000 41 H 4.496406 6.265189 4.757433 2.498574 4.295687 42 H 6.249202 7.040898 4.525800 5.268869 4.283326 43 H 6.834161 5.632781 6.630880 8.308569 9.340948 44 H 7.179358 8.307597 3.721485 4.599625 6.795814 45 H 7.954325 6.668970 7.476464 9.284419 11.194588 46 H 5.593581 5.068791 4.187089 5.924870 9.419195 47 H 9.702680 8.500466 8.802336 10.710313 13.280695 48 H 7.897304 7.324979 6.270155 7.989284 11.843318 41 42 43 44 45 41 H 0.000000 42 H 6.057148 0.000000 43 H 10.454125 7.573259 0.000000 44 H 5.576983 4.162660 9.346197 0.000000 45 H 11.632314 9.326101 2.300799 10.309584 0.000000 46 H 8.412647 7.795521 4.762600 7.312983 4.292191 47 H 13.167651 11.193220 4.724828 11.460974 2.458079 48 H 10.446754 9.977100 6.318503 8.879708 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781259889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359424546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2291 1829. 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 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000143 -0.000001448 -0.000000695 2 9 0.000000101 -0.000000976 -0.000000349 3 9 0.000000039 0.000000755 -0.000000380 4 8 -0.000000076 0.000000695 0.000000300 5 7 -0.000000192 -0.000000302 0.000001036 6 7 -0.000000298 -0.000000275 -0.000000632 7 7 0.000000210 0.000000156 0.000001543 8 7 -0.000000124 -0.000000504 0.000002370 9 7 -0.000000077 0.000000877 0.000000518 10 6 -0.000000004 0.000000156 -0.000000188 11 6 0.000000033 -0.000000207 -0.000000793 12 6 0.000000041 -0.000000659 0.000000519 13 6 0.000000001 0.000000257 0.000000132 14 6 0.000000030 0.000000568 -0.000001318 15 6 0.000000204 -0.000000413 -0.000000989 16 6 0.000000041 -0.000000209 -0.000000571 17 6 -0.000000056 0.000000937 -0.000000090 18 6 0.000000056 -0.000000564 -0.000000511 19 6 -0.000000058 -0.000000166 -0.000000455 20 6 0.000000053 0.000001162 -0.000000158 21 6 -0.000000109 -0.000000520 0.000001497 22 6 -0.000000117 -0.000001375 -0.000000606 23 6 -0.000000119 0.000000508 -0.000000153 24 6 0.000000055 -0.000000280 -0.000000235 25 6 0.000000094 0.000000029 0.000002049 26 6 -0.000000003 -0.000000736 -0.000000372 27 6 -0.000000005 0.000000437 -0.000000051 28 6 0.000000035 -0.000000374 -0.000000183 29 6 0.000000000 0.000000779 0.000000118 30 6 -0.000000046 0.000000321 0.000000145 31 6 0.000000101 0.000000703 0.000000304 32 1 -0.000000044 -0.000000592 -0.000001001 33 1 0.000000003 -0.000000601 0.000000654 34 1 0.000000042 -0.000001080 0.000000288 35 1 -0.000000036 0.000000864 -0.000001109 36 1 0.000000009 0.000000706 -0.000001392 37 1 0.000000013 0.000000287 -0.000001878 38 1 0.000000020 0.000000748 0.000000682 39 1 -0.000000048 0.000001394 0.000000057 40 1 0.000000043 -0.000000571 -0.000000551 41 1 -0.000000045 0.000001693 -0.000000064 42 1 0.000000092 -0.000001225 0.000001108 43 1 0.000000033 -0.000001779 -0.000000649 44 1 -0.000000022 0.000000672 0.000002479 45 1 0.000000054 -0.000001140 -0.000000658 46 1 -0.000000049 0.000000704 0.000000038 47 1 0.000000012 -0.000000654 -0.000000240 48 1 -0.000000030 0.000001242 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002479 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000059 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 26 34 64 85 88 101 DE= 1.32D-11 DEPred=-2.95D-11 R=-4.48D-01 Trust test=-4.48D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00183 0.00250 0.00253 0.00347 0.00451 Eigenvalues --- 0.00551 0.01020 0.01145 0.01474 0.01584 Eigenvalues --- 0.01665 0.01805 0.01887 0.01954 0.02097 Eigenvalues --- 0.02128 0.02150 0.02168 0.02177 0.02187 Eigenvalues --- 0.02206 0.02207 0.02212 0.02241 0.02272 Eigenvalues --- 0.02276 0.02284 0.02338 0.02379 0.02446 Eigenvalues --- 0.02516 0.02938 0.03109 0.03828 0.04746 Eigenvalues --- 0.04841 0.05092 0.05272 0.05590 0.05678 Eigenvalues --- 0.05685 0.05819 0.06333 0.06551 0.07309 Eigenvalues --- 0.07398 0.08094 0.08408 0.09233 0.12238 Eigenvalues --- 0.13481 0.14307 0.15088 0.15634 0.15690 Eigenvalues --- 0.15879 0.15940 0.15977 0.15993 0.16004 Eigenvalues --- 0.16010 0.16027 0.16095 0.16340 0.16761 Eigenvalues --- 0.17089 0.18715 0.19822 0.21246 0.21888 Eigenvalues --- 0.22440 0.22650 0.22873 0.23396 0.23686 Eigenvalues --- 0.24064 0.24171 0.24540 0.24852 0.25073 Eigenvalues --- 0.25466 0.25837 0.26256 0.26869 0.27215 Eigenvalues --- 0.27900 0.28496 0.29670 0.30712 0.31204 Eigenvalues --- 0.32445 0.32841 0.33511 0.33991 0.34346 Eigenvalues --- 0.34502 0.34583 0.34837 0.34887 0.35235 Eigenvalues --- 0.35313 0.35399 0.35490 0.35534 0.35634 Eigenvalues --- 0.35650 0.35763 0.35993 0.36156 0.36240 Eigenvalues --- 0.36802 0.37853 0.41336 0.41640 0.42226 Eigenvalues --- 0.42867 0.43147 0.44241 0.45740 0.46020 Eigenvalues --- 0.46592 0.46859 0.47125 0.47514 0.47646 Eigenvalues --- 0.47894 0.48645 0.49510 0.50039 0.51172 Eigenvalues --- 0.52507 0.53420 0.54789 0.55821 0.60809 Eigenvalues --- 0.61794 0.64882 1.27347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.51468365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82659149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44832 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 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3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.456423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719681 2.594770 2 9 0 -3.548504 -0.954857 1.778522 3 9 0 -6.994529 -0.945080 -1.383006 4 8 0 -0.814692 0.222602 -1.278019 5 7 0 -2.097961 2.014385 0.698591 6 7 0 1.549815 -1.063089 0.252814 7 7 0 -1.832691 2.723079 -0.422897 8 7 0 -3.638150 3.568437 0.633405 9 7 0 8.612161 1.019657 -1.665193 10 6 0 -1.509664 -0.228781 -0.144024 11 6 0 -0.881541 -1.592045 0.276924 12 6 0 -1.347342 0.810983 0.992401 13 6 0 -2.997373 -0.431835 -0.467395 14 6 0 -0.813221 -2.562892 -0.906247 15 6 0 0.483073 -1.423727 0.893564 16 6 0 -3.942578 -0.781212 0.494752 17 6 0 -3.470306 -0.266408 -1.769011 18 6 0 2.649743 -0.992348 1.080794 19 6 0 -5.287164 -0.959105 0.221175 20 6 0 -4.810817 -0.435673 -2.096709 21 6 0 -3.181671 2.524953 1.303418 22 6 0 2.404303 -1.311061 2.387672 23 6 0 -5.698475 -0.778912 -1.090282 24 6 0 3.943161 -0.575761 0.505415 25 6 0 -2.782867 3.642506 -0.414564 26 6 0 5.141583 -0.713956 1.215405 27 6 0 3.975170 -0.026263 -0.781546 28 6 0 6.343823 -0.303481 0.662331 29 6 0 5.172810 0.385601 -1.344649 30 6 0 6.363293 0.250365 -0.622612 31 6 0 7.607164 0.675800 -1.200146 32 1 0 -1.539508 -2.010874 1.044086 33 1 0 -0.290333 1.069781 1.080951 34 1 0 -1.705028 0.422714 1.945139 35 1 0 -0.146059 -2.170469 -1.674233 36 1 0 -1.805639 -2.709195 -1.339320 37 1 0 -0.434459 -3.531932 -0.572758 38 1 0 -0.993022 1.173797 -1.371693 39 1 0 -2.753564 -0.004765 -2.537702 40 1 0 -5.985367 -1.226441 1.003848 41 1 0 -5.166832 -0.304923 -3.111214 42 1 0 -3.589809 2.111622 2.214396 43 1 0 3.087502 -1.316006 3.223795 44 1 0 -2.853493 4.391705 -1.189541 45 1 0 5.144373 -1.157868 2.205026 46 1 0 3.046709 0.073293 -1.331491 47 1 0 7.268797 -0.414874 1.216627 48 1 0 5.191322 0.813052 -2.340795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441133 0.000000 3 F 8.740250 4.676584 0.000000 4 O 4.606247 4.266449 6.290063 0.000000 5 N 5.064239 3.476596 6.088338 2.960449 0.000000 6 N 2.560557 5.322815 8.700325 3.096343 4.793312 7 N 5.959186 4.617085 6.404825 2.831950 1.352904 8 N 7.145783 4.666852 5.975202 4.777036 2.188951 9 N 9.352722 12.792171 15.732406 9.468408 11.012887 10 C 3.850635 2.894864 5.668501 1.404521 2.467364 11 C 2.837049 3.126259 6.367303 2.390661 3.829336 12 C 3.656282 2.929384 6.373150 2.405144 1.448424 13 C 5.007406 2.370958 4.132677 2.418573 2.855250 14 C 3.925567 4.156385 6.407276 2.810194 5.017721 15 C 1.747183 4.154107 7.831118 3.018338 4.303529 16 C 5.225511 1.354072 3.587092 3.732832 3.355521 17 C 6.241871 3.614563 3.609674 2.744538 3.629656 18 C 2.536185 6.237507 9.954121 4.363761 5.632692 19 C 6.530940 2.334156 2.342795 4.862820 4.386409 20 C 7.387507 4.108576 2.353183 4.131900 4.601746 21 C 5.927753 3.531198 5.813423 4.191328 1.341984 22 C 1.717087 5.994486 10.133608 5.113839 5.846536 23 C 7.486016 3.589341 1.339051 4.988949 4.895535 24 C 3.984185 7.608519 11.105656 5.143460 6.575815 25 C 7.091293 5.150880 6.302533 4.039185 2.087819 26 C 4.712211 8.711644 12.413314 6.524684 7.753834 27 C 4.967134 8.001369 11.024531 4.821949 6.575559 28 C 6.085796 9.976388 13.509504 7.435460 8.754288 29 C 6.286280 9.360146 12.239948 5.990090 7.726052 30 C 6.763713 10.269456 13.432747 7.207898 8.743579 31 C 8.195603 11.661065 14.692519 8.434400 9.979302 32 H 2.780065 2.385505 6.064977 3.302415 4.078473 33 H 3.339746 3.898903 7.421388 2.560744 2.075090 34 H 3.322101 2.307351 6.397362 3.349850 2.059538 35 H 4.385150 4.997586 6.963328 2.516117 5.191649 36 H 4.794236 3.979475 5.480747 3.095346 5.152741 37 H 3.836553 4.676228 7.098086 3.839075 5.928339 38 H 5.209728 4.580994 6.364578 0.972290 2.492700 39 H 6.446266 4.490478 4.494808 2.323300 3.870449 40 H 6.937732 2.571416 2.606653 5.834597 5.070311 41 H 8.340397 5.191427 2.595570 4.751842 5.414034 42 H 5.801101 3.097577 5.820382 4.844238 2.129021 43 H 2.454607 6.801163 11.090877 6.153110 6.660120 44 H 8.040602 6.154524 6.757728 4.641763 3.128502 45 H 4.447792 8.705701 12.659866 7.039017 8.048848 46 H 4.889546 7.363837 10.092878 3.864656 5.861459 47 H 6.789965 10.845336 14.507987 8.483656 9.690502 48 H 7.106668 9.822364 12.349225 6.127832 7.988412 6 7 8 9 10 6 N 0.000000 7 N 5.121816 0.000000 8 N 6.964974 2.256122 0.000000 9 N 7.608765 10.655508 12.722026 0.000000 10 C 3.195929 2.982547 4.421957 10.311347 0.000000 11 C 2.488346 4.473782 5.861445 10.036094 1.558918 12 C 3.528832 2.427909 3.602809 10.310094 1.548844 13 C 4.646945 3.363323 4.198158 11.761072 1.535929 14 C 3.029318 5.405038 6.924157 10.111798 2.552272 15 C 1.295592 4.928674 6.478723 8.865632 2.544698 16 C 5.504941 4.192107 4.362493 12.865845 2.575323 17 C 5.470291 3.664811 4.528334 12.151162 2.546785 18 C 1.378549 6.013126 7.780649 6.865787 4.402713 19 C 6.837843 5.089862 4.836095 14.165631 3.864744 20 C 6.809665 4.652805 4.986137 13.508535 3.841014 21 C 6.030321 2.199810 1.321419 12.254511 3.531818 22 C 2.312847 6.490432 7.962298 7.771451 4.785390 23 C 7.377151 5.258671 5.110330 14.434668 4.329455 24 C 2.455484 6.715994 8.641009 5.390403 5.502315 25 C 6.431186 1.322215 1.354708 11.759680 4.084250 26 C 3.734872 7.945925 9.785771 4.831994 6.806065 27 C 2.833241 6.435740 8.537365 4.834921 5.525473 28 C 4.871060 8.785964 10.706651 3.509048 7.895128 29 C 4.216240 7.442477 9.574766 3.511966 6.817215 30 C 5.065679 8.563197 10.612070 2.595417 7.902030 31 C 6.467326 9.690527 11.755268 1.159536 9.222267 32 H 3.326909 4.964705 5.975087 10.935295 2.142044 33 H 2.936170 2.715478 4.201363 9.316556 2.161850 34 H 3.957976 3.303872 3.918313 10.946927 2.197092 35 H 2.795673 5.325165 7.103164 9.321126 2.823316 36 H 4.062465 5.509098 6.830695 11.069827 2.769258 37 H 3.273239 6.411136 7.882493 10.185858 3.500098 38 H 3.756155 2.001382 4.092850 9.610902 1.934247 39 H 5.236994 3.572330 4.858620 11.445105 2.706874 40 H 7.574279 5.905847 5.351402 15.008549 4.727034 41 H 7.550155 5.245220 5.600175 13.917834 4.710084 42 H 6.351561 3.227485 2.150390 12.850356 3.920030 43 H 3.354874 7.336270 8.706451 7.738177 5.801569 44 H 7.157115 2.100975 2.148626 11.960692 4.924213 45 H 4.091572 8.405186 10.096567 5.634337 7.117405 46 H 2.458064 5.626317 7.795138 5.655194 4.718247 47 H 5.835741 9.765852 11.626194 3.488179 8.885234 48 H 4.848431 7.527502 9.715842 3.493030 7.128424 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174090 3.085124 1.393272 3.863944 4.489796 17 C 3.555961 3.645976 1.394717 3.616393 4.904885 18 C 3.670941 4.385943 5.882260 4.290345 2.217115 19 C 4.451206 4.387505 2.448527 4.884606 5.827831 20 C 4.733977 4.805456 2.437880 4.682204 6.159810 21 C 4.826381 2.529662 3.451425 6.031446 5.402814 22 C 3.915480 4.530419 6.172727 4.771734 2.436427 23 C 5.072798 5.079143 2.793636 5.204052 6.524030 24 C 4.935868 5.490869 7.009857 5.344591 3.583562 25 C 5.611926 3.472435 4.080326 6.529029 6.168004 26 C 6.158718 6.669431 8.315889 6.586323 4.723248 27 C 5.211495 5.672477 6.991390 5.420214 4.117480 28 C 7.349478 7.778496 9.410138 7.667376 5.971333 29 C 6.572347 6.939389 8.257703 6.687180 5.502445 30 C 7.529360 7.897876 9.386775 7.713444 6.299076 31 C 8.909712 9.220017 10.687375 9.026538 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111453 33 H 2.842764 1.091827 3.461256 4.173570 2.617414 34 H 2.742321 1.089220 2.867182 4.223691 3.050072 35 H 2.163913 4.176491 3.550958 1.090368 2.747183 36 H 2.171226 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726994 38 H 3.221839 2.417874 2.722725 3.769855 3.749317 39 H 3.734440 3.886455 2.127910 3.601471 4.925735 40 H 5.168281 5.065817 3.424042 5.673241 6.472388 41 H 5.612475 5.716065 3.422344 5.377195 7.015083 42 H 4.980528 2.865937 3.743281 6.268886 5.552626 43 H 4.951116 5.401022 7.171635 5.816151 3.496374 44 H 6.468723 4.455439 4.879420 7.253233 7.020773 45 H 6.341745 6.891241 8.599825 6.866370 4.849570 46 H 4.559769 5.025171 6.126397 4.693544 3.710009 47 H 8.288352 8.705794 10.403387 8.627838 6.867911 48 H 7.036804 7.339232 8.492002 7.036296 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789946 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487641 4.161108 6.813689 4.212245 4.793775 22 C 6.644306 7.271887 1.367388 7.998516 8.540137 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888423 7.760683 1.475648 9.242654 9.133609 25 C 4.662732 4.193651 7.295972 5.277357 4.855279 26 C 9.112949 9.125330 2.510954 10.478900 10.492750 27 C 8.055410 7.514510 2.481610 9.363038 8.893303 28 C 10.298853 10.110882 3.780989 11.657801 11.491552 29 C 9.372041 8.678055 3.761301 10.661664 10.045541 30 C 10.417468 9.913675 4.270408 11.743421 11.291782 31 C 11.764018 11.132012 5.706262 13.075043 12.499817 32 H 2.754738 3.832056 4.311446 3.978483 4.800761 33 H 4.136267 4.474362 3.591159 5.461128 5.727014 34 H 2.925695 4.169653 4.659776 4.208703 5.169070 35 H 4.587820 3.832108 4.098128 5.611678 4.994794 36 H 3.412836 2.987131 5.353031 4.197496 3.843648 37 H 4.583987 4.616387 4.323890 5.549640 5.573307 38 H 4.000695 2.892920 4.896592 5.052341 4.206138 39 H 3.348493 1.083079 6.577580 3.865397 2.147660 40 H 2.151834 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163606 8.896309 3.398124 1.083080 42 H 3.383801 4.640780 7.060572 4.035259 5.154144 43 H 7.560140 8.308707 2.211073 8.903827 9.563796 44 H 5.548155 4.734371 8.026709 6.045167 5.287499 45 H 9.254166 9.528922 2.741254 10.620364 10.868868 46 H 7.274303 6.540512 2.666888 8.539909 7.911088 47 H 11.240562 11.147394 4.656993 12.607111 12.525801 48 H 9.695883 8.747340 4.628862 10.931738 10.082741 21 22 23 24 25 21 C 0.000000 22 C 6.862487 0.000000 23 C 4.793706 8.833706 0.000000 24 C 7.811176 2.540009 9.774900 0.000000 25 C 2.087925 7.700461 5.339129 7.992471 0.000000 26 C 8.931676 3.037012 11.082746 1.399785 9.188714 27 C 7.878842 3.763280 9.707791 1.399729 7.698416 28 C 9.957212 4.417221 12.178449 2.421144 10.001350 29 C 9.021443 4.947071 10.936435 2.420534 8.646692 30 C 9.999484 5.212817 12.114634 2.794989 9.757159 31 C 11.228809 6.624939 13.385375 4.230870 10.833800 32 H 4.830908 4.224762 4.834280 5.692924 5.969447 33 H 3.244511 3.825833 6.113912 4.578376 3.881778 34 H 2.647959 4.482010 5.158033 5.913696 4.134851 35 H 6.334693 4.872577 5.753847 4.900580 6.506167 36 H 6.022776 5.793864 4.352262 6.403381 6.492631 37 H 6.910359 4.664224 5.962953 5.391194 7.550669 38 H 3.711068 5.643507 5.102308 5.563308 3.195961 39 H 4.619193 7.250471 3.371472 7.377854 4.220327 40 H 4.692910 8.503452 2.160548 9.962304 5.997878 41 H 5.606962 9.411278 2.142773 9.805372 5.342041 42 H 1.080417 6.904648 4.870580 8.178526 3.147410 43 H 7.598904 1.079762 9.802710 2.944437 8.502101 44 H 3.131663 8.541804 5.902462 8.587380 1.080221 45 H 9.148720 2.750420 11.338872 2.161119 9.630523 46 H 7.193476 4.020112 8.789918 2.144556 6.896665 47 H 10.856445 5.083089 13.175905 3.404638 10.961709 48 H 9.290743 5.885383 11.076362 3.404059 8.677780 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138671 8.075137 7.516938 8.387213 33 H 5.718872 4.781707 6.787718 6.016441 6.916958 34 H 6.978582 6.316727 8.182723 7.624220 8.468816 35 H 6.199241 4.730649 7.145890 5.910371 7.024102 36 H 7.666256 6.397420 8.729708 7.633907 8.718034 37 H 6.498520 5.637210 7.608775 6.883629 7.779312 38 H 6.920265 5.145032 7.755573 6.216065 7.451793 39 H 8.770525 6.954165 9.648415 8.025159 9.319321 40 H 11.140754 10.190209 12.368404 11.516033 12.542557 41 H 11.187061 9.438284 12.113415 10.512172 11.808694 42 H 9.231417 8.412795 10.340149 9.614023 10.515566 43 H 2.935191 4.300482 4.264966 5.302326 5.289534 44 H 9.786356 8.143435 10.491179 8.971870 10.120338 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229768 3.324490 0.000000 34 H 9.832282 2.600316 1.779572 0.000000 35 H 8.272754 3.058828 4.255712 4.717503 0.000000 36 H 10.003920 2.497819 4.736510 4.539455 1.776682 37 H 9.097600 2.479705 4.891962 4.857301 1.774825 38 H 8.616300 4.034447 2.553440 3.474543 3.463090 39 H 10.468854 4.281076 4.507418 4.623638 3.497848 40 H 13.900827 4.514711 6.141009 4.682633 6.493137 41 H 12.953338 5.773583 6.576040 6.170919 5.545569 42 H 11.793764 4.750613 3.640971 2.545056 6.731802 43 H 6.630678 5.161705 4.657631 5.256087 5.930995 44 H 11.101054 6.907146 4.770755 5.186336 7.115283 45 H 4.585071 6.837373 5.980133 7.034207 6.637972 46 H 4.601958 5.569605 4.236592 5.782508 3.917359 47 H 2.672987 8.953391 7.704742 9.042223 8.149802 48 H 2.675109 8.045871 6.467055 8.129036 6.150881 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805640 0.000000 39 H 3.106223 4.656196 2.418283 0.000000 40 H 5.015887 6.213980 6.027258 4.947688 0.000000 41 H 4.496415 6.265197 4.757439 2.498573 4.295687 42 H 6.249195 7.040892 4.525798 5.268855 4.283315 43 H 6.834166 5.632793 6.630860 8.308565 9.340939 44 H 7.179360 8.307597 3.721487 4.599617 6.795819 45 H 7.954349 6.669005 7.476443 9.284424 11.194581 46 H 5.593530 5.068713 4.187141 5.924880 9.419209 47 H 9.702688 8.500477 8.802325 10.710318 13.280692 48 H 7.897255 7.324907 6.270200 7.989294 11.843333 41 42 43 44 45 41 H 0.000000 42 H 6.057129 0.000000 43 H 10.454121 7.573242 0.000000 44 H 5.576977 4.162659 9.346172 0.000000 45 H 11.632320 9.326070 2.300787 10.309545 0.000000 46 H 8.412651 7.795605 4.762609 7.313085 4.292191 47 H 13.167655 11.193214 4.724827 11.460960 2.458078 48 H 10.446758 9.977189 6.318513 8.879819 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832807 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781090266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359254808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1278 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2552 212. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000000 -0.000001433 -0.000001067 2 9 -0.000000051 -0.000000999 -0.000000515 3 9 -0.000000112 0.000000712 -0.000000385 4 8 -0.000000041 0.000000652 -0.000000009 5 7 0.000000070 -0.000000287 0.000001391 6 7 0.000000307 -0.000000102 -0.000000571 7 7 -0.000000246 0.000000235 0.000001544 8 7 -0.000000015 -0.000000235 0.000001736 9 7 0.000000131 0.000000980 0.000000459 10 6 0.000000029 -0.000000097 0.000000110 11 6 -0.000000038 -0.000000203 -0.000000783 12 6 -0.000000048 -0.000000445 0.000000565 13 6 0.000000086 0.000000232 -0.000000445 14 6 -0.000000031 0.000000445 -0.000001318 15 6 -0.000000214 -0.000000566 -0.000000457 16 6 -0.000000043 -0.000000375 -0.000000088 17 6 0.000000051 0.000000945 0.000000036 18 6 -0.000000048 -0.000000543 -0.000000486 19 6 0.000000022 -0.000000124 -0.000000345 20 6 -0.000000108 0.000001108 -0.000000122 21 6 0.000000189 -0.000001042 0.000001558 22 6 0.000000148 -0.000001291 -0.000000775 23 6 0.000000148 0.000000639 -0.000000378 24 6 -0.000000077 -0.000000270 -0.000000394 25 6 0.000000027 0.000000452 0.000002103 26 6 0.000000026 -0.000000657 -0.000000394 27 6 0.000000020 0.000000379 0.000000089 28 6 0.000000100 -0.000000316 -0.000000255 29 6 0.000000038 0.000000753 0.000000218 30 6 -0.000000009 0.000000343 0.000000132 31 6 -0.000000317 0.000000529 0.000000425 32 1 0.000000105 -0.000000566 -0.000001102 33 1 0.000000003 -0.000000615 0.000000656 34 1 0.000000019 -0.000001054 0.000000330 35 1 -0.000000028 0.000000921 -0.000001146 36 1 -0.000000044 0.000000732 -0.000001419 37 1 -0.000000017 0.000000307 -0.000001855 38 1 -0.000000099 0.000000711 0.000000705 39 1 0.000000040 0.000001376 0.000000092 40 1 -0.000000009 -0.000000563 -0.000000535 41 1 -0.000000019 0.000001673 -0.000000031 42 1 0.000000016 -0.000001223 0.000001360 43 1 0.000000039 -0.000001794 -0.000000728 44 1 -0.000000003 0.000000598 0.000002499 45 1 0.000000019 -0.000001271 -0.000000654 46 1 0.000000031 0.000000751 0.000000071 47 1 -0.000000015 -0.000000695 -0.000000295 48 1 -0.000000032 0.000001290 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002499 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000076 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 25 26 34 64 72 83 85 88 102 DE= -4.73D-11 DEPred=-1.46D-11 R= 3.25D+00 Trust test= 3.25D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00214 0.00218 0.00277 0.00367 0.00463 Eigenvalues --- 0.00575 0.01029 0.01120 0.01464 0.01570 Eigenvalues --- 0.01679 0.01808 0.01884 0.01969 0.02093 Eigenvalues --- 0.02116 0.02150 0.02166 0.02176 0.02187 Eigenvalues --- 0.02204 0.02206 0.02214 0.02241 0.02272 Eigenvalues --- 0.02277 0.02284 0.02337 0.02379 0.02437 Eigenvalues --- 0.02513 0.02924 0.03154 0.03842 0.04743 Eigenvalues --- 0.04837 0.05115 0.05266 0.05584 0.05680 Eigenvalues --- 0.05697 0.05843 0.06341 0.06497 0.07429 Eigenvalues --- 0.07999 0.08103 0.09064 0.09206 0.12192 Eigenvalues --- 0.12873 0.14199 0.15028 0.15561 0.15658 Eigenvalues --- 0.15862 0.15935 0.15977 0.15992 0.16004 Eigenvalues --- 0.16012 0.16031 0.16101 0.16311 0.16655 Eigenvalues --- 0.17101 0.18687 0.19781 0.21030 0.21859 Eigenvalues --- 0.22446 0.22621 0.22816 0.23389 0.23634 Eigenvalues --- 0.24076 0.24163 0.24542 0.24856 0.25170 Eigenvalues --- 0.25455 0.25835 0.26228 0.26784 0.27207 Eigenvalues --- 0.27989 0.28702 0.29663 0.30968 0.31246 Eigenvalues --- 0.32281 0.32761 0.33205 0.33991 0.34310 Eigenvalues --- 0.34505 0.34577 0.34815 0.34850 0.35024 Eigenvalues --- 0.35298 0.35398 0.35489 0.35515 0.35602 Eigenvalues --- 0.35643 0.35670 0.35899 0.36144 0.36258 Eigenvalues --- 0.37432 0.38068 0.41250 0.41437 0.42248 Eigenvalues --- 0.42938 0.43211 0.44183 0.45657 0.45866 Eigenvalues --- 0.46258 0.46657 0.47028 0.47484 0.47703 Eigenvalues --- 0.47883 0.48777 0.49541 0.50187 0.51193 Eigenvalues --- 0.52391 0.53438 0.54718 0.55894 0.60734 Eigenvalues --- 0.61748 0.64572 1.27281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-9.03380503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14164063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30169 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 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-0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.299666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719744 2.594763 2 9 0 -3.548501 -0.954816 1.778539 3 9 0 -6.994542 -0.945058 -1.382970 4 8 0 -0.814695 0.222556 -1.278042 5 7 0 -2.097925 2.014388 0.698553 6 7 0 1.549805 -1.063096 0.252817 7 7 0 -1.832660 2.723056 -0.422952 8 7 0 -3.638090 3.568464 0.633359 9 7 0 8.612129 1.019765 -1.665149 10 6 0 -1.509662 -0.228801 -0.144032 11 6 0 -0.881550 -1.592064 0.276931 12 6 0 -1.347320 0.810980 0.992376 13 6 0 -2.997375 -0.431846 -0.467391 14 6 0 -0.813242 -2.562927 -0.906227 15 6 0 0.483068 -1.423751 0.893567 16 6 0 -3.942580 -0.781191 0.494769 17 6 0 -3.470311 -0.266440 -1.769008 18 6 0 2.649737 -0.992371 1.080792 19 6 0 -5.287169 -0.959071 0.221201 20 6 0 -4.810826 -0.435694 -2.096696 21 6 0 -3.181619 2.524984 1.303384 22 6 0 2.404308 -1.311117 2.387664 23 6 0 -5.698483 -0.778900 -1.090257 24 6 0 3.943151 -0.575762 0.505418 25 6 0 -2.782821 3.642500 -0.414623 26 6 0 5.141582 -0.714026 1.215377 27 6 0 3.975143 -0.026171 -0.781503 28 6 0 6.343818 -0.303524 0.662313 29 6 0 5.172778 0.385721 -1.344595 30 6 0 6.363271 0.250418 -0.622589 31 6 0 7.607136 0.675883 -1.200113 32 1 0 -1.539518 -2.010877 1.044100 33 1 0 -0.290307 1.069765 1.080916 34 1 0 -1.705006 0.422730 1.945122 35 1 0 -0.146075 -2.170523 -1.674218 36 1 0 -1.805663 -2.709221 -1.339299 37 1 0 -0.434495 -3.531969 -0.572725 38 1 0 -0.993020 1.173751 -1.371729 39 1 0 -2.753570 -0.004823 -2.537707 40 1 0 -5.985372 -1.226381 1.003883 41 1 0 -5.166844 -0.304962 -3.111202 42 1 0 -3.589750 2.111680 2.214378 43 1 0 3.087513 -1.316076 3.223782 44 1 0 -2.853445 4.391685 -1.189614 45 1 0 5.144384 -1.158017 2.204962 46 1 0 3.046673 0.073435 -1.331425 47 1 0 7.268800 -0.414971 1.216584 48 1 0 5.191277 0.813246 -2.340711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441149 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606270 4.266449 6.290060 0.000000 5 N 5.064282 3.476595 6.088342 2.960451 0.000000 6 N 2.560556 5.322807 8.700322 3.096335 4.793279 7 N 5.959230 4.617079 6.404821 2.831948 1.352905 8 N 7.145827 4.666854 5.975218 4.777040 2.188951 9 N 9.352718 12.792141 15.732398 9.468389 11.012794 10 C 3.850655 2.894865 5.668501 1.404521 2.467367 11 C 2.837047 3.126266 6.367305 2.390661 3.829338 12 C 3.656322 2.929383 6.373151 2.405146 1.448424 13 C 5.007418 2.370958 4.132677 2.418572 2.855257 14 C 3.925548 4.156397 6.407281 2.810190 5.017723 15 C 1.747182 4.154109 7.831119 3.018344 4.303529 16 C 5.225523 1.354071 3.587092 3.732832 3.355524 17 C 6.241879 3.614563 3.609674 2.744534 3.629666 18 C 2.536184 6.237501 9.954119 4.363764 5.632673 19 C 6.530950 2.334156 2.342795 4.862818 4.386411 20 C 7.387513 4.108577 2.353183 4.131895 4.601755 21 C 5.927795 3.531201 5.813439 4.191332 1.341984 22 C 1.717087 5.994491 10.133611 5.113857 5.846554 23 C 7.486023 3.589341 1.339051 4.988945 4.895540 24 C 3.984183 7.608506 11.105652 5.143455 6.575772 25 C 7.091337 5.150878 6.302538 4.039186 2.087819 26 C 4.712209 8.711640 12.413312 6.524688 7.753826 27 C 4.967131 8.001338 11.024523 4.821925 6.575455 28 C 6.085794 9.976378 13.509501 7.435458 8.754260 29 C 6.286276 9.360113 12.239939 5.990065 7.725939 30 C 6.763709 10.269432 13.432741 7.207884 8.743503 31 C 8.195598 11.661037 14.692512 8.434383 9.979216 32 H 2.780059 2.385515 6.064976 3.302414 4.078478 33 H 3.339791 3.898901 7.421389 2.560747 2.075090 34 H 3.322143 2.307348 6.397361 3.349852 2.059537 35 H 4.385132 4.997597 6.963340 2.516116 5.191652 36 H 4.794221 3.979490 5.480753 3.095334 5.152741 37 H 3.836520 4.676237 7.098086 3.839073 5.928340 38 H 5.209761 4.580990 6.364569 0.972291 2.492700 39 H 6.446271 4.490477 4.494809 2.323294 3.870460 40 H 6.937743 2.571417 2.606652 5.834596 5.070311 41 H 8.340402 5.191427 2.595571 4.751838 5.414045 42 H 5.801142 3.097588 5.820410 4.844246 2.129021 43 H 2.454609 6.801170 11.090882 6.153131 6.660146 44 H 8.040646 6.154520 6.757729 4.641762 3.128502 45 H 4.447790 8.705709 12.659863 7.039028 8.048880 46 H 4.889543 7.363797 10.092869 3.864615 5.861314 47 H 6.789964 10.845332 14.507984 8.483660 9.690495 48 H 7.106664 9.822321 12.349214 6.127796 7.988263 6 7 8 9 10 6 N 0.000000 7 N 5.121785 0.000000 8 N 6.964942 2.256122 0.000000 9 N 7.608766 10.655415 12.721905 0.000000 10 C 3.195916 2.982547 4.421963 10.311322 0.000000 11 C 2.488348 4.473781 5.861451 10.036098 1.558917 12 C 3.528802 2.427910 3.602810 10.310027 1.548845 13 C 4.646937 3.363323 4.198171 11.761053 1.535929 14 C 3.029335 5.405034 6.924164 10.111838 2.552271 15 C 1.295593 4.928674 6.478724 8.865632 2.544699 16 C 5.504934 4.192103 4.362502 12.865823 2.575324 17 C 5.470284 3.664814 4.528355 12.151151 2.546784 18 C 1.378548 6.013113 7.780629 6.865785 4.402708 19 C 6.837838 5.089856 4.836105 14.165613 3.864744 20 C 6.809661 4.652806 4.986160 13.508528 3.841014 21 C 6.030289 2.199810 1.321420 12.254402 3.531825 22 C 2.312847 6.490456 7.962316 7.771445 4.785401 23 C 7.377147 5.258667 5.110346 14.434657 4.329454 24 C 2.455484 6.715956 8.640960 5.390402 5.502302 25 C 6.431155 1.322215 1.354707 11.759568 4.084253 26 C 3.734867 7.945924 9.785760 4.831993 6.806063 27 C 2.833248 6.435634 8.537245 4.834920 5.525442 28 C 4.871057 8.785942 10.706616 3.509047 7.895120 29 C 4.216246 7.442359 9.574630 3.511966 6.817183 30 C 5.065680 8.563123 10.611977 2.595417 7.902009 31 C 6.467326 9.690441 11.755159 1.159536 9.222243 32 H 3.326911 4.964706 5.975095 10.935299 2.142043 33 H 2.936129 2.715483 4.201363 9.316477 2.161850 34 H 3.957950 3.303872 3.918313 10.946862 2.197093 35 H 2.795687 5.325163 7.103172 9.321167 2.823318 36 H 4.062478 5.509089 6.830703 11.069865 2.769254 37 H 3.273271 6.411134 7.882499 10.185926 3.500097 38 H 3.756141 2.001379 4.092850 9.610864 1.934247 39 H 5.236984 3.572337 4.858643 11.445097 2.706871 40 H 7.574277 5.905839 5.351407 15.008530 4.727035 41 H 7.550150 5.245223 5.600201 13.917833 4.710083 42 H 6.351531 3.227485 2.150390 12.850248 3.920040 43 H 3.354874 7.336304 8.706478 7.738164 5.801582 44 H 7.157084 2.100974 2.148626 11.960575 4.924214 45 H 4.091561 8.405225 10.096604 5.634338 7.117411 46 H 2.458077 5.626163 7.794977 5.655193 4.718203 47 H 5.835736 9.765852 11.626184 3.488178 8.885231 48 H 4.848439 7.527341 9.715660 3.493030 7.128383 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532027 3.908092 3.082940 0.000000 15 C 1.506901 2.890347 3.866467 2.493472 0.000000 16 C 3.174094 3.085124 1.393272 3.863952 4.489797 17 C 3.555957 3.645979 1.394716 3.616387 4.904883 18 C 3.670941 4.385928 5.882256 4.290352 2.217115 19 C 4.451209 4.387505 2.448527 4.884615 5.827833 20 C 4.733974 4.805459 2.437880 4.682202 6.159809 21 C 4.826387 2.529662 3.451439 6.031454 5.402813 22 C 3.915480 4.530435 6.172733 4.771728 2.436427 23 C 5.072799 5.079143 2.793635 5.204056 6.524030 24 C 4.935870 5.490834 7.009847 5.344609 3.583562 25 C 5.611928 3.472436 4.080332 6.529031 6.168005 26 C 6.158713 6.669425 8.315886 6.586318 4.723244 27 C 5.211503 5.672396 6.991369 5.420270 4.117484 28 C 7.349476 7.778475 9.410132 7.667382 5.971330 29 C 6.572356 6.939305 8.257681 6.687237 5.502448 30 C 7.529363 7.897820 9.386760 7.713476 6.299076 31 C 8.909716 9.219954 10.687357 9.026574 7.716496 32 H 1.094018 2.828868 2.627412 2.153140 2.111452 33 H 2.842761 1.091827 3.461257 4.173566 2.617409 34 H 2.742323 1.089221 2.867182 4.223693 3.050070 35 H 2.163913 4.176491 3.550964 1.090368 2.747182 36 H 2.171226 4.247187 2.714192 1.092635 3.446217 37 H 2.164487 4.705740 4.023706 1.092572 2.726997 38 H 3.221838 2.417876 2.722720 3.769851 3.749323 39 H 3.734432 3.886458 2.127909 3.601457 4.925730 40 H 5.168287 5.065817 3.424042 5.673254 6.472391 41 H 5.612471 5.716069 3.422343 5.377190 7.015082 42 H 4.980539 2.865938 3.743303 6.268901 5.552627 43 H 4.951117 5.401045 7.171644 5.816142 3.496374 44 H 6.468723 4.455440 4.879423 7.253231 7.020773 45 H 6.341733 6.891265 8.599827 6.866337 4.849561 46 H 4.559785 5.025057 6.126368 4.693629 3.710018 47 H 8.288347 8.705789 10.403384 8.627831 6.867907 48 H 7.036817 7.339123 8.491973 7.036373 6.134488 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621681 6.789943 0.000000 19 C 1.383619 2.782380 7.983388 0.000000 20 C 2.754798 1.390326 8.128120 2.423525 0.000000 21 C 3.487652 4.161128 6.813666 4.212256 4.793796 22 C 6.644310 7.271893 1.367388 7.998520 8.540142 23 C 2.365483 2.384967 8.628546 1.386206 1.385151 24 C 7.888413 7.760677 1.475648 9.242646 9.133604 25 C 4.662733 4.193664 7.295956 5.277356 4.855291 26 C 9.112946 9.125327 2.510952 10.478897 10.492747 27 C 8.055387 7.514498 2.481610 9.363020 8.893295 28 C 10.298846 10.110877 3.780988 11.657795 11.491549 29 C 9.372016 8.678043 3.761300 10.661645 10.045533 30 C 10.417450 9.913666 4.270406 11.743407 11.291776 31 C 11.763997 11.132002 5.706260 13.075026 12.499810 32 H 2.754741 3.832049 4.311445 3.978486 4.800757 33 H 4.136267 4.474364 3.591137 5.461127 5.727017 34 H 2.925694 4.169654 4.659760 4.208701 5.169072 35 H 4.587832 3.832110 4.098132 5.611691 4.994800 36 H 3.412846 2.987120 5.353037 4.197508 3.843642 37 H 4.583991 4.616378 4.323906 5.549645 5.573300 38 H 4.000690 2.892914 4.896594 5.052333 4.206131 39 H 3.348493 1.083079 6.577577 3.865397 2.147661 40 H 2.151835 3.864705 8.638622 1.082374 3.408568 41 H 3.837792 2.163607 8.896308 3.398125 1.083080 42 H 3.383822 4.640806 7.060549 4.035282 5.154174 43 H 7.560146 8.308715 2.211071 8.903832 9.563803 44 H 5.548154 4.734380 8.026694 6.045164 5.287507 45 H 9.254170 9.528920 2.741251 10.620366 10.868865 46 H 7.274272 6.540496 2.666889 8.539886 7.911078 47 H 11.240559 11.147392 4.656992 12.607109 12.525799 48 H 9.695851 8.747325 4.628862 10.931712 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862501 0.000000 23 C 4.793722 8.833710 0.000000 24 C 7.811128 2.540007 9.774894 0.000000 25 C 2.087925 7.700483 5.339133 7.992427 0.000000 26 C 8.931663 3.037013 11.082743 1.399785 9.188709 27 C 7.878730 3.763274 9.707779 1.399728 7.698300 28 C 9.957178 4.417219 12.178445 2.421143 10.001321 29 C 9.021318 4.947064 10.936423 2.420534 8.646560 30 C 9.999398 5.212812 12.114625 2.794988 9.757072 31 C 11.228709 6.624933 13.385364 4.230868 10.833698 32 H 4.830918 4.224759 4.834278 5.692924 5.969451 33 H 3.244509 3.825852 6.113912 4.578332 3.881781 34 H 2.647958 4.482024 5.158033 5.913663 4.134851 35 H 6.334701 4.872568 5.753857 4.900596 6.506170 36 H 6.022785 5.793859 4.352266 6.403396 6.492629 37 H 6.910365 4.664214 5.962952 5.391227 7.550671 38 H 3.711069 5.643532 5.102299 5.563296 3.195960 39 H 4.619214 7.250475 3.371472 7.377848 4.220344 40 H 4.692917 8.503457 2.160548 9.962296 5.997874 41 H 5.606986 9.411282 2.142773 9.805370 5.342056 42 H 1.080417 6.904658 4.870608 8.178476 3.147410 43 H 7.598926 1.079762 9.802715 2.944432 8.502134 44 H 3.131663 8.541829 5.902462 8.587338 1.080221 45 H 9.148752 2.750424 11.338870 2.161118 9.630564 46 H 7.193326 4.020105 8.789903 2.144556 6.896503 47 H 10.856433 5.083089 13.175902 3.404638 10.961705 48 H 9.290580 5.885375 11.076346 3.404058 8.677600 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807955 6.138678 8.075135 7.516945 8.387215 33 H 5.718865 4.781605 6.787693 6.016338 6.916890 34 H 6.978575 6.316652 8.182702 7.624140 8.468762 35 H 6.199231 4.730711 7.145892 5.910434 7.024135 36 H 7.666250 6.397469 8.729712 7.633959 8.718063 37 H 6.498519 5.637297 7.608792 6.883719 7.779368 38 H 6.920272 5.144981 7.755570 6.216011 7.451763 39 H 8.770521 6.954156 9.648410 8.025149 9.319314 40 H 11.140752 10.190190 12.368399 11.516012 12.542541 41 H 11.187059 9.438281 12.113413 10.512170 11.808692 42 H 9.231402 8.412688 10.340111 9.613902 10.515479 43 H 2.935193 4.300471 4.264963 5.302312 5.289524 44 H 9.786354 8.143317 10.491152 8.971734 10.120250 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396114 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229693 3.324491 0.000000 34 H 9.832222 2.600321 1.779572 0.000000 35 H 8.272792 3.058827 4.255706 4.717505 0.000000 36 H 10.003954 2.497821 4.736505 4.539457 1.776682 37 H 9.097663 2.479701 4.891960 4.857303 1.774826 38 H 8.616264 4.034446 2.553446 3.474544 3.463089 39 H 10.468846 4.281065 4.507420 4.623639 3.497842 40 H 13.900809 4.514718 6.141009 4.682631 6.493152 41 H 12.953335 5.773577 6.576043 6.170921 5.545572 42 H 11.793664 4.750630 3.640968 2.545056 6.731816 43 H 6.630667 5.161702 4.657658 5.256107 5.930984 44 H 11.100948 6.907148 4.770758 5.186336 7.115284 45 H 4.585071 6.837361 5.980164 7.034232 6.637933 46 H 4.601957 5.569617 4.236449 5.782406 3.917461 47 H 2.672986 8.953387 7.704736 9.042218 8.149790 48 H 2.675109 8.045882 6.466924 8.128935 6.150969 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967230 4.805638 0.000000 39 H 3.106200 4.656180 2.418279 0.000000 40 H 5.015904 6.213989 6.027251 4.947688 0.000000 41 H 4.496404 6.265187 4.757433 2.498575 4.295687 42 H 6.249214 7.040905 4.525802 5.268880 4.283335 43 H 6.834159 5.632778 6.630891 8.308573 9.340944 44 H 7.179354 8.307596 3.721484 4.599632 6.795812 45 H 7.954317 6.668964 7.476469 9.284419 11.194585 46 H 5.593604 5.068836 4.187057 5.924868 9.419185 47 H 9.702680 8.500474 8.802334 10.710314 13.280690 48 H 7.897327 7.325024 6.270122 7.989283 11.843306 41 42 43 44 45 41 H 0.000000 42 H 6.057160 0.000000 43 H 10.454128 7.573258 0.000000 44 H 5.576989 4.162660 9.346206 0.000000 45 H 11.632314 9.326098 2.300803 10.309588 0.000000 46 H 8.412649 7.795465 4.762596 7.312919 4.292190 47 H 13.167653 11.193198 4.724828 11.460959 2.458080 48 H 10.446757 9.977034 6.318498 8.879629 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832793 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785064736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363229503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000003 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3122 591. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 -0.000001511 -0.000000612 2 9 0.000000136 -0.000001031 -0.000000277 3 9 0.000000128 0.000000792 -0.000000376 4 8 -0.000000043 0.000000829 0.000000492 5 7 -0.000000371 -0.000000427 0.000000858 6 7 -0.000000622 -0.000000378 -0.000000560 7 7 0.000000260 0.000000239 0.000001624 8 7 -0.000000043 -0.000000806 0.000002498 9 7 -0.000000256 0.000000785 0.000000588 10 6 -0.000000056 0.000000320 -0.000000358 11 6 0.000000133 -0.000000185 -0.000000802 12 6 0.000000115 -0.000000759 0.000000527 13 6 -0.000000029 0.000000329 0.000000406 14 6 0.000000065 0.000000611 -0.000001272 15 6 0.000000353 -0.000000320 -0.000001183 16 6 0.000000029 -0.000000085 -0.000000793 17 6 -0.000000050 0.000000893 -0.000000107 18 6 0.000000180 -0.000000606 -0.000000566 19 6 -0.000000084 -0.000000191 -0.000000517 20 6 0.000000060 0.000001149 -0.000000159 21 6 -0.000000191 -0.000000310 0.000001682 22 6 -0.000000277 -0.000001311 -0.000000556 23 6 -0.000000247 0.000000411 -0.000000043 24 6 0.000000138 -0.000000319 -0.000000194 25 6 0.000000214 0.000000026 0.000001821 26 6 -0.000000085 -0.000000720 -0.000000449 27 6 -0.000000019 0.000000432 0.000000016 28 6 -0.000000023 -0.000000425 -0.000000168 29 6 -0.000000050 0.000000792 0.000000044 30 6 -0.000000129 0.000000237 0.000000210 31 6 0.000000529 0.000000904 0.000000144 32 1 -0.000000102 -0.000000614 -0.000000935 33 1 0.000000022 -0.000000584 0.000000634 34 1 0.000000069 -0.000001086 0.000000236 35 1 -0.000000067 0.000000847 -0.000001078 36 1 -0.000000005 0.000000669 -0.000001404 37 1 0.000000037 0.000000268 -0.000001897 38 1 0.000000036 0.000000734 0.000000643 39 1 -0.000000081 0.000001434 0.000000029 40 1 0.000000069 -0.000000569 -0.000000588 41 1 -0.000000060 0.000001708 -0.000000077 42 1 0.000000103 -0.000001300 0.000001042 43 1 0.000000048 -0.000001785 -0.000000585 44 1 -0.000000035 0.000000719 0.000002449 45 1 0.000000072 -0.000001102 -0.000000609 46 1 -0.000000109 0.000000703 0.000000020 47 1 0.000000031 -0.000000632 -0.000000231 48 1 -0.000000004 0.000001226 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002498 RMS 0.000000719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000112 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 25 26 34 64 85 88 103 DE= 4.41D-11 DEPred=-3.30D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00188 0.00247 0.00261 0.00366 0.00443 Eigenvalues --- 0.00559 0.01010 0.01164 0.01486 0.01582 Eigenvalues --- 0.01665 0.01805 0.01887 0.01959 0.02097 Eigenvalues --- 0.02131 0.02150 0.02168 0.02176 0.02190 Eigenvalues --- 0.02206 0.02207 0.02213 0.02241 0.02272 Eigenvalues --- 0.02276 0.02284 0.02342 0.02389 0.02455 Eigenvalues --- 0.02517 0.02920 0.03141 0.03831 0.04753 Eigenvalues --- 0.04833 0.05093 0.05284 0.05594 0.05677 Eigenvalues --- 0.05683 0.05826 0.06340 0.06674 0.07329 Eigenvalues --- 0.07770 0.08088 0.08506 0.09232 0.12225 Eigenvalues --- 0.13461 0.14297 0.15161 0.15623 0.15700 Eigenvalues --- 0.15875 0.15950 0.15975 0.15992 0.16004 Eigenvalues --- 0.16011 0.16030 0.16096 0.16334 0.16780 Eigenvalues --- 0.17236 0.18620 0.19978 0.21334 0.21881 Eigenvalues --- 0.22436 0.22655 0.22861 0.23452 0.23732 Eigenvalues --- 0.24092 0.24181 0.24542 0.24859 0.25112 Eigenvalues --- 0.25469 0.25830 0.26200 0.26897 0.27208 Eigenvalues --- 0.28210 0.28630 0.29681 0.30820 0.31246 Eigenvalues --- 0.32430 0.32921 0.33588 0.34007 0.34343 Eigenvalues --- 0.34499 0.34596 0.34845 0.34917 0.35220 Eigenvalues --- 0.35308 0.35411 0.35489 0.35534 0.35632 Eigenvalues --- 0.35647 0.35758 0.36008 0.36167 0.36236 Eigenvalues --- 0.36932 0.37988 0.41277 0.41712 0.42233 Eigenvalues --- 0.42944 0.43236 0.44188 0.45703 0.45961 Eigenvalues --- 0.46638 0.46786 0.47224 0.47549 0.47645 Eigenvalues --- 0.47901 0.48608 0.49560 0.50047 0.51198 Eigenvalues --- 0.52385 0.53402 0.54879 0.55827 0.60840 Eigenvalues --- 0.61742 0.64863 1.27312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.71058182D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45302 0.54698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30169 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 -0.00000 2.62734 R31 2.04672 0.00000 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0.00000 -0.74197 D7 1.37385 -0.00000 0.00000 -0.00000 -0.00000 1.37385 D8 3.03543 -0.00000 -0.00000 -0.00000 -0.00000 3.03543 D9 0.01182 -0.00000 -0.00000 0.00000 -0.00000 0.01182 D10 -1.03351 -0.00000 -0.00001 -0.00000 -0.00001 -1.03352 D11 1.04953 -0.00000 -0.00001 -0.00000 -0.00001 1.04953 D12 3.11568 -0.00000 -0.00001 -0.00000 -0.00001 3.11568 D13 1.96260 -0.00000 -0.00000 -0.00000 -0.00001 1.96259 D14 -2.23754 -0.00000 -0.00000 -0.00000 -0.00001 -2.23755 D15 -0.17139 0.00000 -0.00000 -0.00000 -0.00001 -0.17140 D16 -0.01814 0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.02637 0.00000 0.00000 0.00000 0.00000 -3.02636 D19 0.11947 -0.00000 -0.00000 0.00000 -0.00000 0.11947 D20 -0.00572 -0.00000 -0.00000 -0.00000 -0.00000 -0.00572 D21 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D22 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D23 -3.12672 -0.00000 -0.00000 -0.00000 -0.00000 -3.12672 D24 -0.00207 0.00000 0.00000 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-0.00156 0.00000 -0.00000 0.00000 -0.00000 -0.00156 D79 0.00311 -0.00000 -0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 -0.00000 0.00000 -0.00000 3.13415 D84 -0.00793 0.00000 -0.00000 0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12280 -0.00000 -0.00000 -0.00000 -0.00000 -3.12280 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00357 -0.00000 -0.00000 0.00000 -0.00000 0.00357 D89 -2.93449 -0.00000 -0.00003 0.00000 -0.00002 -2.93451 D90 0.20899 -0.00000 -0.00003 0.00000 -0.00002 0.20896 D91 0.22286 -0.00000 -0.00003 0.00000 -0.00003 0.22283 D92 -2.91685 -0.00000 -0.00003 0.00000 -0.00003 -2.91687 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 -0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 -0.00000 -0.00000 -3.12965 D102 0.02639 -0.00000 -0.00001 -0.00000 -0.00001 0.02638 D103 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 -0.00000 -0.00000 -0.00000 -3.11709 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D106 -0.00903 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D111 3.12247 0.00000 0.00000 0.00000 0.00000 3.12247 D112 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 -0.00000 0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.820653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719701 2.594770 2 9 0 -3.548506 -0.954841 1.778528 3 9 0 -6.994531 -0.945076 -1.383000 4 8 0 -0.814691 0.222587 -1.278024 5 7 0 -2.097951 2.014387 0.698578 6 7 0 1.549811 -1.063090 0.252817 7 7 0 -1.832680 2.723072 -0.422916 8 7 0 -3.638133 3.568445 0.633385 9 7 0 8.612149 1.019693 -1.665181 10 6 0 -1.509663 -0.228786 -0.144024 11 6 0 -0.881544 -1.592050 0.276931 12 6 0 -1.347336 0.810984 0.992394 13 6 0 -2.997373 -0.431838 -0.467393 14 6 0 -0.813230 -2.562905 -0.906234 15 6 0 0.483072 -1.423733 0.893568 16 6 0 -3.942580 -0.781204 0.494757 17 6 0 -3.470305 -0.266421 -1.769010 18 6 0 2.649742 -0.992355 1.080794 19 6 0 -5.287166 -0.959094 0.221181 20 6 0 -4.810816 -0.435683 -2.096707 21 6 0 -3.181657 2.524963 1.303403 22 6 0 2.404307 -1.311080 2.387671 23 6 0 -5.698475 -0.778910 -1.090278 24 6 0 3.943158 -0.575761 0.505416 25 6 0 -2.782852 3.642504 -0.414586 26 6 0 5.141585 -0.713991 1.215389 27 6 0 3.975159 -0.026221 -0.781527 28 6 0 6.343824 -0.303507 0.662318 29 6 0 5.172797 0.385653 -1.344627 30 6 0 6.363285 0.250383 -0.622606 31 6 0 7.607154 0.675828 -1.200138 32 1 0 -1.539511 -2.010871 1.044097 33 1 0 -0.290326 1.069778 1.080942 34 1 0 -1.705022 0.422722 1.945135 35 1 0 -0.146068 -2.170490 -1.674224 36 1 0 -1.805649 -2.709207 -1.339304 37 1 0 -0.434471 -3.531944 -0.572739 38 1 0 -0.993021 1.173781 -1.371704 39 1 0 -2.753562 -0.004787 -2.537703 40 1 0 -5.985370 -1.226421 1.003856 41 1 0 -5.166831 -0.304940 -3.111213 42 1 0 -3.589794 2.111641 2.214386 43 1 0 3.087509 -1.316029 3.223791 44 1 0 -2.853477 4.391698 -1.189569 45 1 0 5.144381 -1.157939 2.204994 46 1 0 3.046693 0.073361 -1.331460 47 1 0 7.268802 -0.414928 1.216601 48 1 0 5.191303 0.813138 -2.340759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606255 4.266449 6.290062 0.000000 5 N 5.064257 3.476596 6.088340 2.960449 0.000000 6 N 2.560557 5.322814 8.700322 3.096338 4.793302 7 N 5.959204 4.617083 6.404825 2.831950 1.352905 8 N 7.145802 4.666851 5.975206 4.777036 2.188951 9 N 9.352721 12.792164 15.732400 9.468399 11.012857 10 C 3.850643 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367303 2.390661 3.829337 12 C 3.656299 2.929384 6.373151 2.405145 1.448424 13 C 5.007412 2.370958 4.132677 2.418573 2.855253 14 C 3.925559 4.156387 6.407274 2.810195 5.017722 15 C 1.747183 4.154110 7.831118 3.018339 4.303530 16 C 5.225519 1.354072 3.587092 3.732832 3.355522 17 C 6.241875 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237508 9.954120 4.363760 5.632688 19 C 6.530948 2.334156 2.342795 4.862819 4.386410 20 C 7.387511 4.108576 2.353183 4.131898 4.601750 21 C 5.927772 3.531198 5.813428 4.191329 1.341984 22 C 1.717087 5.994493 10.133611 5.113844 5.846546 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608518 11.105654 5.143457 6.575803 25 C 7.091311 5.150879 6.302535 4.039185 2.087819 26 C 4.712210 8.711648 12.413313 6.524685 7.753839 27 C 4.967133 8.001359 11.024525 4.821937 6.575519 28 C 6.085795 9.976389 13.509502 7.435458 8.754285 29 C 6.286278 9.360136 12.239942 5.990078 7.726010 30 C 6.763712 10.269450 13.432743 7.207891 8.743555 31 C 8.195601 11.661058 14.692514 8.434392 9.979275 32 H 2.780063 2.385508 6.064978 3.302415 4.078474 33 H 3.339764 3.898903 7.421389 2.560745 2.075090 34 H 3.322120 2.307351 6.397363 3.349850 2.059537 35 H 4.385144 4.997587 6.963325 2.516117 5.191650 36 H 4.794229 3.979475 5.480744 3.095346 5.152741 37 H 3.836538 4.676230 7.098083 3.839075 5.928339 38 H 5.209741 4.580993 6.364574 0.972290 2.492701 39 H 6.446268 4.490478 4.494808 2.323298 3.870453 40 H 6.937741 2.571416 2.606653 5.834597 5.070312 41 H 8.340400 5.191427 2.595570 4.751840 5.414038 42 H 5.801120 3.097578 5.820390 4.844239 2.129021 43 H 2.454608 6.801171 11.090881 6.153117 6.660133 44 H 8.040620 6.154522 6.757729 4.641763 3.128502 45 H 4.447791 8.705711 12.659865 7.039020 8.048870 46 H 4.889545 7.363822 10.092871 3.864636 5.861399 47 H 6.789965 10.845340 14.507985 8.483657 9.690509 48 H 7.106666 9.822348 12.349217 6.127815 7.988353 6 7 8 9 10 6 N 0.000000 7 N 5.121805 0.000000 8 N 6.964964 2.256122 0.000000 9 N 7.608766 10.655477 12.721987 0.000000 10 C 3.195924 2.982548 4.421958 10.311339 0.000000 11 C 2.488347 4.473782 5.861446 10.036096 1.558918 12 C 3.528823 2.427909 3.602809 10.310073 1.548845 13 C 4.646941 3.363324 4.198161 11.761064 1.535929 14 C 3.029324 5.405038 6.924158 10.111814 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504939 4.192106 4.362494 12.865838 2.575323 17 C 5.470286 3.664813 4.528340 12.151155 2.546784 18 C 1.378549 6.013123 7.780645 6.865787 4.402711 19 C 6.837841 5.089861 4.836097 14.165624 3.864744 20 C 6.809662 4.652807 4.986144 13.508528 3.841014 21 C 6.030312 2.199810 1.321419 12.254477 3.531820 22 C 2.312847 6.490442 7.962309 7.771449 4.785395 23 C 7.377149 5.258671 5.110334 14.434662 4.329455 24 C 2.455485 6.715982 8.640995 5.390403 5.502311 25 C 6.431176 1.322215 1.354708 11.759642 4.084251 26 C 3.734870 7.945931 9.785777 4.831994 6.806066 27 C 2.833245 6.435698 8.537319 4.834921 5.525461 28 C 4.871059 8.785962 10.706648 3.509047 7.895127 29 C 4.216243 7.442431 9.574715 3.511966 6.817203 30 C 5.065679 8.563172 10.612041 2.595417 7.902022 31 C 6.467326 9.690498 11.755234 1.159536 9.222259 32 H 3.326909 4.964705 5.975087 10.935297 2.142043 33 H 2.936158 2.715479 4.201364 9.316532 2.161850 34 H 3.957969 3.303872 3.918313 10.946908 2.197092 35 H 2.795680 5.325165 7.103165 9.321143 2.823316 36 H 4.062470 5.509098 6.830696 11.069843 2.769258 37 H 3.273249 6.411136 7.882494 10.185881 3.500098 38 H 3.756150 2.001382 4.092849 9.610888 1.934247 39 H 5.236987 3.572333 4.858626 11.445097 2.706873 40 H 7.574279 5.905845 5.351402 15.008543 4.727035 41 H 7.550150 5.245223 5.600183 13.917828 4.710083 42 H 6.351553 3.227485 2.150391 12.850324 3.920032 43 H 3.354874 7.336285 8.706466 7.738172 5.801575 44 H 7.157104 2.100975 2.148626 11.960652 4.924213 45 H 4.091567 8.405209 10.096594 5.634337 7.117409 46 H 2.458070 5.626251 7.795071 5.655194 4.718228 47 H 5.835739 9.765860 11.626204 3.488179 8.885235 48 H 4.848435 7.527437 9.715770 3.493030 7.128407 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863944 4.489798 17 C 3.555960 3.645978 1.394717 3.616389 4.904883 18 C 3.670941 4.385940 5.882258 4.290347 2.217115 19 C 4.451207 4.387506 2.448527 4.884606 5.827833 20 C 4.733975 4.805458 2.437880 4.682200 6.159809 21 C 4.826382 2.529662 3.451428 6.031447 5.402815 22 C 3.915480 4.530428 6.172730 4.771731 2.436427 23 C 5.072798 5.079144 2.793636 5.204050 6.524030 24 C 4.935869 5.490859 7.009853 5.344597 3.583562 25 C 5.611927 3.472436 4.080327 6.529030 6.168005 26 C 6.158716 6.669435 8.315888 6.586318 4.723246 27 C 5.211499 5.672447 6.991381 5.420239 4.117482 28 C 7.349477 7.778494 9.410137 7.667376 5.971331 29 C 6.572351 6.939359 8.257693 6.687204 5.502447 30 C 7.529361 7.897859 9.386769 7.713456 6.299076 31 C 8.909714 9.219997 10.687367 9.026552 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173570 2.617413 34 H 2.742322 1.089221 2.867182 4.223691 3.050073 35 H 2.163913 4.176491 3.550956 1.090368 2.747183 36 H 2.171227 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769856 3.749319 39 H 3.734437 3.886456 2.127910 3.601465 4.925732 40 H 5.168282 5.065818 3.424042 5.673241 6.472390 41 H 5.612473 5.716067 3.422344 5.377191 7.015082 42 H 4.980530 2.865937 3.743286 6.268888 5.552627 43 H 4.951116 5.401034 7.171640 5.816147 3.496374 44 H 6.468723 4.455439 4.879421 7.253233 7.020773 45 H 6.341739 6.891258 8.599827 6.866352 4.849566 46 H 4.559777 5.025125 6.126383 4.693583 3.710013 47 H 8.288349 8.705800 10.403387 8.627831 6.867909 48 H 7.036810 7.339190 8.491989 7.036330 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789944 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487643 4.161114 6.813685 4.212248 4.793781 22 C 6.644310 7.271889 1.367388 7.998520 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888421 7.760679 1.475648 9.242652 9.133605 25 C 4.662732 4.193656 7.295969 5.277357 4.855283 26 C 9.112951 9.125328 2.510953 10.478901 10.492747 27 C 8.055401 7.514503 2.481610 9.363030 8.893297 28 C 10.298853 10.110878 3.780989 11.657800 11.491549 29 C 9.372032 8.678047 3.761301 10.661656 10.045534 30 C 10.417462 9.913668 4.270407 11.743416 11.291776 31 C 11.764011 11.132005 5.706262 13.075037 12.499811 32 H 2.754740 3.832055 4.311445 3.978485 4.800761 33 H 4.136267 4.474363 3.591154 5.461128 5.727015 34 H 2.925696 4.169654 4.659774 4.208704 5.169072 35 H 4.587820 3.832103 4.098131 5.611677 4.994790 36 H 3.412835 2.987127 5.353033 4.197494 3.843644 37 H 4.583988 4.616383 4.323894 5.549640 5.573303 38 H 4.000692 2.892916 4.896593 5.052338 4.206134 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383805 4.640787 7.060569 4.035264 5.154152 43 H 7.560146 8.308710 2.211072 8.903833 9.563799 44 H 5.548154 4.734374 8.026705 6.045166 5.287503 45 H 9.254171 9.528920 2.741253 10.620368 10.868866 46 H 7.274289 6.540502 2.666888 8.539898 7.911080 47 H 11.240564 11.147391 4.656993 12.607113 12.525798 48 H 9.695870 8.747330 4.628862 10.931726 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793711 8.833709 0.000000 24 C 7.811163 2.540008 9.774897 0.000000 25 C 2.087925 7.700471 5.339131 7.992458 0.000000 26 C 8.931681 3.037013 11.082744 1.399785 9.188720 27 C 7.878800 3.763277 9.707784 1.399728 7.698370 28 C 9.957210 4.417220 12.178447 2.421144 10.001347 29 C 9.021398 4.947068 10.936428 2.420534 8.646641 30 C 9.999458 5.212815 12.114629 2.794989 9.757130 31 C 11.228779 6.624937 13.385369 4.230869 10.833766 32 H 4.830909 4.224761 4.834280 5.692924 5.969448 33 H 3.244511 3.825843 6.113913 4.578364 3.881779 34 H 2.647959 4.482019 5.158034 5.913688 4.134851 35 H 6.334694 4.872575 5.753844 4.900587 6.506167 36 H 6.022777 5.793862 4.352259 6.403387 6.492631 37 H 6.910360 4.664218 5.962951 5.391204 7.550670 38 H 3.711067 5.643516 5.102303 5.563304 3.195960 39 H 4.619199 7.250471 3.371472 7.377849 4.220333 40 H 4.692911 8.503458 2.160548 9.962303 5.997877 41 H 5.606970 9.411279 2.142773 9.805368 5.342047 42 H 1.080417 6.904658 4.870588 8.178513 3.147410 43 H 7.598918 1.079762 9.802714 2.944435 8.502116 44 H 3.131663 8.541815 5.902462 8.587367 1.080221 45 H 9.148746 2.750423 11.338872 2.161119 9.630549 46 H 7.193414 4.020108 8.789910 2.144556 6.896596 47 H 10.856454 5.083090 13.175904 3.404638 10.961719 48 H 9.290680 5.885380 11.076353 3.404059 8.677707 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807957 6.138675 8.075136 7.516941 8.387214 33 H 5.718878 4.781670 6.787717 6.016404 6.916937 34 H 6.978587 6.316700 8.182723 7.624192 8.468800 35 H 6.199236 4.730677 7.145890 5.910399 7.024116 36 H 7.666252 6.397443 8.729708 7.633931 8.718046 37 H 6.498513 5.637245 7.608775 6.883665 7.779331 38 H 6.920270 5.145010 7.755574 6.216043 7.451783 39 H 8.770520 6.954157 9.648409 8.025150 9.319314 40 H 11.140757 10.190202 12.368405 11.516025 12.542552 41 H 11.187057 9.438278 12.113410 10.512166 11.808689 42 H 9.231423 8.412756 10.340146 9.613980 10.515541 43 H 2.935193 4.300477 4.264966 5.302320 5.289530 44 H 9.786363 8.143388 10.491176 8.971817 10.120308 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229745 3.324489 0.000000 34 H 9.832265 2.600316 1.779572 0.000000 35 H 8.272770 3.058828 4.255712 4.717504 0.000000 36 H 10.003934 2.497819 4.736510 4.539454 1.776682 37 H 9.097622 2.479704 4.891962 4.857301 1.774825 38 H 8.616288 4.034446 2.553443 3.474544 3.463091 39 H 10.468847 4.281073 4.507418 4.623639 3.497841 40 H 13.900822 4.514714 6.141010 4.682634 6.493137 41 H 12.953332 5.773582 6.576041 6.170921 5.545563 42 H 11.793735 4.750616 3.640970 2.545056 6.731804 43 H 6.630674 5.161704 4.657644 5.256099 5.930992 44 H 11.101018 6.907146 4.770756 5.186336 7.115284 45 H 4.585071 6.837367 5.980155 7.034226 6.637954 46 H 4.601958 5.569611 4.236535 5.782467 3.917407 47 H 2.672987 8.953389 7.704749 9.042231 8.149795 48 H 2.675109 8.045877 6.467005 8.128998 6.150921 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805640 0.000000 39 H 3.106218 4.656191 2.418280 0.000000 40 H 5.015886 6.213981 6.027255 4.947688 0.000000 41 H 4.496410 6.265192 4.757435 2.498574 4.295687 42 H 6.249197 7.040894 4.525799 5.268862 4.283320 43 H 6.834162 5.632785 6.630872 8.308567 9.340946 44 H 7.179360 8.307597 3.721486 4.599622 6.795817 45 H 7.954332 6.668980 7.476456 9.284419 11.194587 46 H 5.593566 5.068767 4.187104 5.924871 9.419199 47 H 9.702682 8.500468 8.802332 10.710313 13.280695 48 H 7.897288 7.324955 6.270167 7.989285 11.843322 41 42 43 44 45 41 H 0.000000 42 H 6.057138 0.000000 43 H 10.454124 7.573255 0.000000 44 H 5.576982 4.162660 9.346187 0.000000 45 H 11.632315 9.326095 2.300796 10.309571 0.000000 46 H 8.412646 7.795548 4.762603 7.313014 4.292191 47 H 13.167651 11.193222 4.724829 11.460970 2.458079 48 H 10.446752 9.977130 6.318506 8.879741 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781558616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359723194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3514. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2495 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3514. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3437 2639. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000038 -0.000001457 -0.000000911 2 9 0.000000018 -0.000000991 -0.000000438 3 9 -0.000000032 0.000000728 -0.000000380 4 8 -0.000000026 0.000000694 0.000000168 5 7 0.000000059 -0.000000405 0.000001134 6 7 0.000000054 -0.000000118 -0.000000520 7 7 -0.000000058 0.000000194 0.000001578 8 7 0.000000014 -0.000000260 0.000001980 9 7 0.000000025 0.000000941 0.000000492 10 6 0.000000006 0.000000027 -0.000000057 11 6 0.000000017 -0.000000186 -0.000000787 12 6 -0.000000003 -0.000000512 0.000000502 13 6 0.000000000 0.000000247 -0.000000162 14 6 -0.000000018 0.000000475 -0.000001314 15 6 -0.000000036 -0.000000501 -0.000000720 16 6 0.000000022 -0.000000306 -0.000000286 17 6 -0.000000027 0.000000959 -0.000000049 18 6 0.000000015 -0.000000610 -0.000000482 19 6 0.000000002 -0.000000132 -0.000000388 20 6 -0.000000024 0.000001125 -0.000000123 21 6 0.000000037 -0.000000763 0.000001486 22 6 0.000000064 -0.000001302 -0.000000753 23 6 0.000000012 0.000000599 -0.000000336 24 6 -0.000000040 -0.000000282 -0.000000334 25 6 -0.000000029 0.000000204 0.000002128 26 6 0.000000019 -0.000000672 -0.000000400 27 6 0.000000010 0.000000415 0.000000008 28 6 0.000000041 -0.000000345 -0.000000238 29 6 -0.000000004 0.000000739 0.000000228 30 6 -0.000000001 0.000000341 0.000000126 31 6 -0.000000119 0.000000600 0.000000374 32 1 0.000000017 -0.000000582 -0.000001039 33 1 0.000000013 -0.000000605 0.000000650 34 1 0.000000014 -0.000001089 0.000000333 35 1 -0.000000009 0.000000910 -0.000001142 36 1 -0.000000014 0.000000719 -0.000001406 37 1 -0.000000004 0.000000307 -0.000001875 38 1 -0.000000023 0.000000737 0.000000717 39 1 -0.000000032 0.000001357 0.000000089 40 1 0.000000006 -0.000000563 -0.000000533 41 1 -0.000000031 0.000001676 -0.000000035 42 1 0.000000014 -0.000001240 0.000001301 43 1 0.000000037 -0.000001780 -0.000000705 44 1 -0.000000019 0.000000611 0.000002513 45 1 0.000000030 -0.000001240 -0.000000645 46 1 -0.000000005 0.000000734 0.000000069 47 1 0.000000004 -0.000000688 -0.000000271 48 1 -0.000000033 0.000001292 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000029 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 25 26 34 64 83 85 88 104 DE= -3.18D-12 DEPred=-3.82D-11 R= 8.33D-02 Trust test= 8.33D-02 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00190 0.00215 0.00255 0.00383 0.00445 Eigenvalues --- 0.00583 0.01019 0.01223 0.01491 0.01549 Eigenvalues --- 0.01642 0.01783 0.01871 0.01970 0.02097 Eigenvalues --- 0.02137 0.02150 0.02165 0.02180 0.02183 Eigenvalues --- 0.02193 0.02207 0.02212 0.02241 0.02272 Eigenvalues --- 0.02276 0.02284 0.02346 0.02373 0.02456 Eigenvalues --- 0.02519 0.02857 0.03041 0.03847 0.04662 Eigenvalues --- 0.04817 0.05069 0.05235 0.05594 0.05648 Eigenvalues --- 0.05686 0.05820 0.06335 0.06504 0.07058 Eigenvalues --- 0.07770 0.08111 0.08254 0.09231 0.12217 Eigenvalues --- 0.13492 0.14434 0.15256 0.15638 0.15695 Eigenvalues --- 0.15908 0.15960 0.15977 0.15993 0.16005 Eigenvalues --- 0.16014 0.16026 0.16103 0.16458 0.16806 Eigenvalues --- 0.17210 0.18848 0.20073 0.21561 0.21887 Eigenvalues --- 0.22430 0.22664 0.22869 0.23430 0.23843 Eigenvalues --- 0.24118 0.24224 0.24551 0.24868 0.25151 Eigenvalues --- 0.25515 0.25840 0.26175 0.26984 0.27211 Eigenvalues --- 0.28483 0.28673 0.29630 0.30714 0.31307 Eigenvalues --- 0.32520 0.33047 0.33639 0.34009 0.34330 Eigenvalues --- 0.34501 0.34588 0.34839 0.34912 0.35272 Eigenvalues --- 0.35337 0.35398 0.35492 0.35532 0.35634 Eigenvalues --- 0.35653 0.35798 0.36054 0.36245 0.36508 Eigenvalues --- 0.36913 0.38118 0.41332 0.41989 0.42207 Eigenvalues --- 0.42993 0.43461 0.44187 0.45674 0.45940 Eigenvalues --- 0.46615 0.46996 0.47365 0.47688 0.47770 Eigenvalues --- 0.47951 0.48731 0.49555 0.50578 0.51213 Eigenvalues --- 0.52575 0.53425 0.55157 0.55899 0.61181 Eigenvalues --- 0.62053 0.64786 1.27320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.19455833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90443105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 0.00000 0.00000 -0.00000 -0.00000 2.14066 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12877 0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10111 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.465810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719752 2.594765 2 9 0 -3.548499 -0.954806 1.778541 3 9 0 -6.994541 -0.945063 -1.382969 4 8 0 -0.814692 0.222555 -1.278043 5 7 0 -2.097923 2.014389 0.698547 6 7 0 1.549803 -1.063094 0.252820 7 7 0 -1.832652 2.723059 -0.422955 8 7 0 -3.638088 3.568463 0.633350 9 7 0 8.612124 1.019770 -1.665152 10 6 0 -1.509660 -0.228800 -0.144034 11 6 0 -0.881551 -1.592064 0.276934 12 6 0 -1.347317 0.810982 0.992373 13 6 0 -2.997373 -0.431843 -0.467391 14 6 0 -0.813244 -2.562930 -0.906222 15 6 0 0.483066 -1.423752 0.893569 16 6 0 -3.942578 -0.781186 0.494770 17 6 0 -3.470311 -0.266443 -1.769008 18 6 0 2.649736 -0.992373 1.080795 19 6 0 -5.287167 -0.959070 0.221203 20 6 0 -4.810826 -0.435700 -2.096696 21 6 0 -3.181620 2.524983 1.303376 22 6 0 2.404307 -1.311123 2.387666 23 6 0 -5.698482 -0.778903 -1.090256 24 6 0 3.943148 -0.575761 0.505421 25 6 0 -2.782814 3.642501 -0.414629 26 6 0 5.141583 -0.714039 1.215371 27 6 0 3.975137 -0.026154 -0.781493 28 6 0 6.343818 -0.303537 0.662306 29 6 0 5.172771 0.385741 -1.344587 30 6 0 6.363267 0.250422 -0.622588 31 6 0 7.607132 0.675888 -1.200113 32 1 0 -1.539521 -2.010873 1.044104 33 1 0 -0.290304 1.069767 1.080911 34 1 0 -1.705002 0.422733 1.945119 35 1 0 -0.146083 -2.170525 -1.674217 36 1 0 -1.805665 -2.709233 -1.339287 37 1 0 -0.434488 -3.531968 -0.572718 38 1 0 -0.993015 1.173750 -1.371732 39 1 0 -2.753570 -0.004827 -2.537709 40 1 0 -5.985370 -1.226377 1.003886 41 1 0 -5.166844 -0.304971 -3.111202 42 1 0 -3.589754 2.111675 2.214366 43 1 0 3.087512 -1.316084 3.223784 44 1 0 -2.853436 4.391688 -1.189619 45 1 0 5.144388 -1.158043 2.204952 46 1 0 3.046665 0.073464 -1.331410 47 1 0 7.268803 -0.414995 1.216571 48 1 0 5.191268 0.813278 -2.340697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441150 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606275 4.266448 6.290061 0.000000 5 N 5.064290 3.476589 6.088344 2.960450 0.000000 6 N 2.560557 5.322803 8.700318 3.096332 4.793275 7 N 5.959237 4.617078 6.404829 2.831950 1.352904 8 N 7.145834 4.666846 5.975218 4.777038 2.188951 9 N 9.352719 12.792135 15.732393 9.468383 11.012786 10 C 3.850660 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126265 6.367302 2.390662 3.829337 12 C 3.656330 2.929380 6.373152 2.405145 1.448424 13 C 5.007421 2.370957 4.132677 2.418572 2.855254 14 C 3.925545 4.156397 6.407278 2.810192 5.017722 15 C 1.747183 4.154107 7.831116 3.018344 4.303528 16 C 5.225525 1.354072 3.587092 3.732832 3.355520 17 C 6.241882 3.614563 3.609674 2.744535 3.629666 18 C 2.536185 6.237497 9.954117 4.363763 5.632672 19 C 6.530949 2.334156 2.342795 4.862819 4.386410 20 C 7.387514 4.108576 2.353183 4.131897 4.601756 21 C 5.927803 3.531192 5.813436 4.191330 1.341984 22 C 1.717087 5.994489 10.133609 5.113859 5.846557 23 C 7.486023 3.589340 1.339051 4.988946 4.895541 24 C 3.984184 7.608501 11.105649 5.143452 6.575768 25 C 7.091344 5.150874 6.302544 4.039186 2.087819 26 C 4.712211 8.711639 12.413309 6.524687 7.753830 27 C 4.967131 8.001329 11.024518 4.821917 6.575439 28 C 6.085796 9.976376 13.509498 7.435456 8.754261 29 C 6.286276 9.360103 12.239934 5.990056 7.725923 30 C 6.763710 10.269426 13.432736 7.207878 8.743496 31 C 8.195600 11.661031 14.692507 8.434377 9.979208 32 H 2.780060 2.385512 6.064971 3.302415 4.078475 33 H 3.339802 3.898899 7.421390 2.560746 2.075090 34 H 3.322148 2.307346 6.397363 3.349851 2.059538 35 H 4.385134 4.997594 6.963329 2.516112 5.191647 36 H 4.794216 3.979489 5.480751 3.095344 5.152746 37 H 3.836510 4.676243 7.098089 3.839073 5.928339 38 H 5.209767 4.580990 6.364575 0.972290 2.492701 39 H 6.446276 4.490477 4.494808 2.323296 3.870460 40 H 6.937741 2.571416 2.606653 5.834596 5.070309 41 H 8.340403 5.191427 2.595570 4.751839 5.414046 42 H 5.801147 3.097572 5.820398 4.844240 2.129020 43 H 2.454608 6.801169 11.090880 6.153134 6.660151 44 H 8.040653 6.154517 6.757740 4.641763 3.128502 45 H 4.447793 8.705711 12.659862 7.039030 8.048891 46 H 4.889542 7.363784 10.092862 3.864603 5.861288 47 H 6.789966 10.845332 14.507982 8.483659 9.690501 48 H 7.106664 9.822309 12.349208 6.127784 7.988240 6 7 8 9 10 6 N 0.000000 7 N 5.121780 0.000000 8 N 6.964937 2.256122 0.000000 9 N 7.608766 10.655402 12.721897 0.000000 10 C 3.195912 2.982548 4.421961 10.311316 0.000000 11 C 2.488347 4.473782 5.861448 10.036097 1.558918 12 C 3.528796 2.427909 3.602809 10.310019 1.548845 13 C 4.646934 3.363325 4.198166 11.761048 1.535929 14 C 3.029336 5.405037 6.924162 10.111838 2.552272 15 C 1.295592 4.928674 6.478722 8.865632 2.544698 16 C 5.504931 4.192105 4.362496 12.865817 2.575323 17 C 5.470282 3.664820 4.528353 12.151147 2.546784 18 C 1.378549 6.013111 7.780628 6.865786 4.402707 19 C 6.837834 5.089861 4.836102 14.165608 3.864745 20 C 6.809658 4.652814 4.986159 13.508523 3.841014 21 C 6.030284 2.199810 1.321419 12.254396 3.531821 22 C 2.312848 6.490458 7.962320 7.771447 4.785402 23 C 7.377144 5.258676 5.110346 14.434652 4.329455 24 C 2.455484 6.715949 8.640956 5.390402 5.502299 25 C 6.431150 1.322214 1.354708 11.759556 4.084252 26 C 3.734867 7.945925 9.785766 4.831994 6.806062 27 C 2.833249 6.435615 8.537227 4.834921 5.525434 28 C 4.871057 8.785940 10.706619 3.509047 7.895119 29 C 4.216246 7.442339 9.574612 3.511966 6.817175 30 C 5.065679 8.563112 10.611969 2.595417 7.902004 31 C 6.467327 9.690429 11.755150 1.159536 9.222238 32 H 3.326910 4.964706 5.975090 10.935299 2.142043 33 H 2.936125 2.715479 4.201363 9.316469 2.161850 34 H 3.957943 3.303872 3.918313 10.946853 2.197092 35 H 2.795694 5.325161 7.103165 9.321172 2.823314 36 H 4.062480 5.509101 6.830706 11.069868 2.769260 37 H 3.273265 6.411135 7.882498 10.185918 3.500098 38 H 3.756137 2.001382 4.092850 9.610853 1.934247 39 H 5.236984 3.572343 4.858641 11.445093 2.706872 40 H 7.574271 5.905843 5.351404 15.008523 4.727035 41 H 7.550148 5.245233 5.600201 13.917829 4.710083 42 H 6.351524 3.227485 2.150391 12.850243 3.920033 43 H 3.354874 7.336307 8.706484 7.738168 5.801584 44 H 7.157080 2.100975 2.148626 11.960561 4.924214 45 H 4.091561 8.405232 10.096617 5.634338 7.117414 46 H 2.458078 5.626134 7.794949 5.655193 4.718191 47 H 5.835735 9.765854 11.626193 3.488179 8.885231 48 H 4.848440 7.527313 9.715633 3.493030 7.128372 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082941 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863952 4.489795 17 C 3.555957 3.645980 1.394717 3.616388 4.904883 18 C 3.670941 4.385925 5.882254 4.290351 2.217115 19 C 4.451207 4.387505 2.448527 4.884613 5.827830 20 C 4.733972 4.805460 2.437880 4.682200 6.159807 21 C 4.826383 2.529662 3.451432 6.031450 5.402812 22 C 3.915480 4.530437 6.172734 4.771725 2.436427 23 C 5.072797 5.079145 2.793636 5.204054 6.524028 24 C 4.935869 5.490829 7.009844 5.344609 3.583562 25 C 5.611927 3.472435 4.080331 6.529031 6.168004 26 C 6.158712 6.669426 8.315885 6.586313 4.723243 27 C 5.211503 5.672382 6.991362 5.420275 4.117484 28 C 7.349475 7.778474 9.410130 7.667378 5.971330 29 C 6.572355 6.939291 8.257674 6.687241 5.502448 30 C 7.529362 7.897812 9.386755 7.713476 6.299076 31 C 8.909714 9.219946 10.687352 9.026575 7.716496 32 H 1.094018 2.828866 2.627411 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173566 2.617410 34 H 2.742321 1.089221 2.867182 4.223691 3.050067 35 H 2.163913 4.176487 3.550958 1.090368 2.747185 36 H 2.171227 4.247191 2.714199 1.092635 3.446216 37 H 2.164487 4.705739 4.023711 1.092572 2.726991 38 H 3.221839 2.417876 2.722722 3.769854 3.749323 39 H 3.734433 3.886459 2.127910 3.601459 4.925732 40 H 5.168284 5.065816 3.424042 5.673251 6.472387 41 H 5.612469 5.716070 3.422344 5.377188 7.015080 42 H 4.980531 2.865937 3.743290 6.268892 5.552622 43 H 4.951116 5.401048 7.171645 5.816139 3.496374 44 H 6.468724 4.455439 4.879424 7.253234 7.020773 45 H 6.341732 6.891273 8.599829 6.866330 4.849561 46 H 4.559784 5.025035 6.126358 4.693640 3.710017 47 H 8.288345 8.705792 10.403383 8.627824 6.867906 48 H 7.036816 7.339104 8.491964 7.036381 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621679 6.789943 0.000000 19 C 1.383619 2.782381 7.983385 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487644 4.161123 6.813666 4.212250 4.793792 22 C 6.644310 7.271894 1.367388 7.998518 8.540141 23 C 2.365483 2.384967 8.628544 1.386205 1.385151 24 C 7.888409 7.760676 1.475648 9.242642 9.133602 25 C 4.662732 4.193666 7.295954 5.277359 4.855296 26 C 9.112945 9.125327 2.510953 10.478895 10.492745 27 C 8.055379 7.514494 2.481610 9.363013 8.893291 28 C 10.298843 10.110875 3.780989 11.657792 11.491547 29 C 9.372008 8.678038 3.761300 10.661638 10.045528 30 C 10.417445 9.913662 4.270406 11.743402 11.291772 31 C 11.763992 11.131998 5.706261 13.075021 12.499806 32 H 2.754739 3.832047 4.311445 3.978481 4.800753 33 H 4.136266 4.474365 3.591136 5.461128 5.727018 34 H 2.925694 4.169655 4.659756 4.208702 5.169073 35 H 4.587825 3.832102 4.098138 5.611683 4.994790 36 H 3.412847 2.987127 5.353037 4.197506 3.843645 37 H 4.583997 4.616382 4.323897 5.549650 5.573304 38 H 4.000691 2.892919 4.896592 5.052337 4.206136 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864705 8.638618 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383806 4.640795 7.060547 4.035267 5.154162 43 H 7.560146 8.308716 2.211072 8.903831 9.563803 44 H 5.548155 4.734386 8.026692 6.045169 5.287516 45 H 9.254172 9.528921 2.741252 10.620367 10.868865 46 H 7.274261 6.540490 2.666888 8.539877 7.911072 47 H 11.240559 11.147390 4.656992 12.607107 12.525797 48 H 9.695841 8.747318 4.628862 10.931704 10.082725 21 22 23 24 25 21 C 0.000000 22 C 6.862505 0.000000 23 C 4.793718 8.833708 0.000000 24 C 7.811125 2.540007 9.774891 0.000000 25 C 2.087925 7.700486 5.339139 7.992422 0.000000 26 C 8.931669 3.037015 11.082741 1.399785 9.188712 27 C 7.878715 3.763273 9.707774 1.399728 7.698281 28 C 9.957181 4.417221 12.178442 2.421144 10.001321 29 C 9.021303 4.947065 10.936417 2.420534 8.646539 30 C 9.999392 5.212813 12.114621 2.794988 9.757062 31 C 11.228703 6.624935 13.385360 4.230869 10.833687 32 H 4.830911 4.224759 4.834274 5.692924 5.969449 33 H 3.244510 3.825857 6.113914 4.578327 3.881779 34 H 2.647959 4.482023 5.158034 5.913656 4.134851 35 H 6.334693 4.872572 5.753847 4.900603 6.506165 36 H 6.022785 5.793856 4.352265 6.403398 6.492637 37 H 6.910363 4.664203 5.962956 5.391219 7.550671 38 H 3.711068 5.643533 5.102304 5.563290 3.195961 39 H 4.619210 7.250478 3.371472 7.377848 4.220347 40 H 4.692911 8.503453 2.160548 9.962291 5.997877 41 H 5.606982 9.411282 2.142773 9.805368 5.342063 42 H 1.080417 6.904661 4.870595 8.178473 3.147410 43 H 7.598933 1.079762 9.802714 2.944434 8.502138 44 H 3.131663 8.541831 5.902472 8.587332 1.080221 45 H 9.148766 2.750429 11.338870 2.161118 9.630574 46 H 7.193300 4.020103 8.789897 2.144556 6.896473 47 H 10.856442 5.083092 13.175901 3.404638 10.961710 48 H 9.290556 5.885375 11.076340 3.404059 8.677570 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807956 6.138678 8.075135 7.516945 8.387215 33 H 5.718868 4.781588 6.787693 6.016321 6.916882 34 H 6.978575 6.316636 8.182700 7.624126 8.468753 35 H 6.199233 4.730723 7.145895 5.910445 7.024141 36 H 7.666247 6.397478 8.729710 7.633968 8.718066 37 H 6.498504 5.637297 7.608778 6.883718 7.779360 38 H 6.920271 5.144967 7.755566 6.215996 7.451754 39 H 8.770521 6.954153 9.648409 8.025145 9.319311 40 H 11.140750 10.190182 12.368395 11.516004 12.542536 41 H 11.187057 9.438278 12.113411 10.512166 11.808689 42 H 9.231408 8.412672 10.340116 9.613887 10.515474 43 H 2.935198 4.300470 4.264968 5.302313 5.289527 44 H 9.786356 8.143298 10.491151 8.971712 10.120238 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229685 3.324491 0.000000 34 H 9.832213 2.600318 1.779572 0.000000 35 H 8.272798 3.058827 4.255705 4.717501 0.000000 36 H 10.003958 2.497817 4.736510 4.539457 1.776682 37 H 9.097655 2.479706 4.891958 4.857301 1.774825 38 H 8.616255 4.034446 2.553444 3.474544 3.463086 39 H 10.468843 4.281065 4.507421 4.623641 3.497836 40 H 13.900803 4.514712 6.141008 4.682631 6.493144 41 H 12.953332 5.773573 6.576044 6.170923 5.545562 42 H 11.793660 4.750618 3.640969 2.545055 6.731804 43 H 6.630670 5.161703 4.657664 5.256107 5.930988 44 H 11.100935 6.907147 4.770755 5.186336 7.115281 45 H 4.585071 6.837362 5.980174 7.034238 6.637933 46 H 4.601958 5.569616 4.236423 5.782384 3.917479 47 H 2.672986 8.953387 7.704740 9.042220 8.149790 48 H 2.675109 8.045882 6.466902 8.128916 6.150983 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805638 0.000000 39 H 3.106212 4.656185 2.418284 0.000000 40 H 5.015900 6.213994 6.027253 4.947688 0.000000 41 H 4.496408 6.265190 4.757438 2.498574 4.295687 42 H 6.249206 7.040898 4.525799 5.268871 4.283320 43 H 6.834155 5.632766 6.630893 8.308576 9.340941 44 H 7.179366 8.307599 3.721486 4.599637 6.795817 45 H 7.954311 6.668945 7.476472 9.284421 11.194585 46 H 5.593619 5.068844 4.187035 5.924864 9.419174 47 H 9.702675 8.500457 8.802332 10.710313 13.280688 48 H 7.897340 7.325028 6.270102 7.989277 11.843296 41 42 43 44 45 41 H 0.000000 42 H 6.057149 0.000000 43 H 10.454128 7.573265 0.000000 44 H 5.577001 4.162660 9.346211 0.000000 45 H 11.632314 9.326112 2.300811 10.309597 0.000000 46 H 8.412645 7.795440 4.762594 7.312889 4.292191 47 H 13.167651 11.193208 4.724834 11.460963 2.458079 48 H 10.446752 9.977012 6.318498 8.879597 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832791 0.0629483 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0788384962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0366549540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3579. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3325 1569. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000048 -0.000001331 -0.000001047 2 9 -0.000000051 -0.000000998 -0.000000480 3 9 -0.000000060 0.000000726 -0.000000365 4 8 0.000000036 0.000000698 0.000000138 5 7 0.000000064 -0.000000522 0.000001383 6 7 0.000000189 -0.000000117 -0.000000587 7 7 -0.000000061 0.000000267 0.000001496 8 7 0.000000048 -0.000000512 0.000001889 9 7 -0.000000054 0.000000895 0.000000544 10 6 -0.000000053 0.000000019 0.000000127 11 6 -0.000000066 -0.000000044 -0.000000891 12 6 0.000000021 -0.000000596 0.000000550 13 6 -0.000000021 0.000000234 -0.000000373 14 6 -0.000000024 0.000000400 -0.000001394 15 6 -0.000000033 -0.000000648 -0.000000494 16 6 -0.000000045 -0.000000344 -0.000000123 17 6 0.000000042 0.000000959 0.000000011 18 6 -0.000000069 -0.000000567 -0.000000580 19 6 0.000000085 -0.000000135 -0.000000377 20 6 -0.000000109 0.000001116 -0.000000106 21 6 0.000000119 -0.000000778 0.000001514 22 6 0.000000120 -0.000001384 -0.000000584 23 6 0.000000071 0.000000613 -0.000000381 24 6 0.000000090 -0.000000280 -0.000000291 25 6 -0.000000075 0.000000447 0.000002111 26 6 0.000000063 -0.000000651 -0.000000377 27 6 -0.000000055 0.000000435 -0.000000047 28 6 -0.000000091 -0.000000410 -0.000000067 29 6 -0.000000022 0.000000671 0.000000210 30 6 0.000000041 0.000000377 0.000000037 31 6 0.000000012 0.000000660 0.000000286 32 1 0.000000057 -0.000000598 -0.000001004 33 1 -0.000000005 -0.000000578 0.000000631 34 1 0.000000028 -0.000001062 0.000000272 35 1 0.000000006 0.000000911 -0.000001118 36 1 -0.000000018 0.000000743 -0.000001410 37 1 -0.000000028 0.000000303 -0.000001863 38 1 -0.000000041 0.000000749 0.000000721 39 1 -0.000000032 0.000001385 0.000000102 40 1 0.000000003 -0.000000586 -0.000000544 41 1 -0.000000039 0.000001697 -0.000000063 42 1 -0.000000006 -0.000001197 0.000001266 43 1 0.000000045 -0.000001739 -0.000000758 44 1 -0.000000022 0.000000652 0.000002464 45 1 -0.000000001 -0.000001200 -0.000000635 46 1 -0.000000012 0.000000696 0.000000041 47 1 0.000000040 -0.000000636 -0.000000237 48 1 -0.000000037 0.000001262 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002464 RMS 0.000000702 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 0.000000053 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 25 26 34 64 83 85 88 105 DE= -5.32D-11 DEPred=-1.47D-11 R= 3.63D+00 Trust test= 3.63D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00239 0.00264 0.00376 0.00439 Eigenvalues --- 0.00565 0.01027 0.01182 0.01486 0.01567 Eigenvalues --- 0.01665 0.01805 0.01892 0.01967 0.02098 Eigenvalues --- 0.02144 0.02151 0.02167 0.02178 0.02188 Eigenvalues --- 0.02200 0.02208 0.02212 0.02241 0.02272 Eigenvalues --- 0.02276 0.02284 0.02346 0.02386 0.02457 Eigenvalues --- 0.02519 0.02909 0.03080 0.03855 0.04742 Eigenvalues --- 0.04821 0.05079 0.05291 0.05598 0.05677 Eigenvalues --- 0.05685 0.05845 0.06365 0.06737 0.07288 Eigenvalues --- 0.07904 0.08097 0.08352 0.09234 0.12217 Eigenvalues --- 0.13369 0.14258 0.15240 0.15632 0.15697 Eigenvalues --- 0.15889 0.15956 0.15976 0.15993 0.16005 Eigenvalues --- 0.16012 0.16028 0.16098 0.16383 0.16781 Eigenvalues --- 0.17248 0.18797 0.20064 0.21532 0.21897 Eigenvalues --- 0.22435 0.22717 0.22837 0.23454 0.23759 Eigenvalues --- 0.24103 0.24242 0.24544 0.24870 0.25159 Eigenvalues --- 0.25528 0.25836 0.26172 0.26919 0.27192 Eigenvalues --- 0.28370 0.28536 0.29650 0.31201 0.31297 Eigenvalues --- 0.32343 0.33000 0.33610 0.34037 0.34382 Eigenvalues --- 0.34511 0.34617 0.34843 0.34909 0.35274 Eigenvalues --- 0.35407 0.35438 0.35491 0.35528 0.35644 Eigenvalues --- 0.35652 0.35807 0.36071 0.36167 0.36397 Eigenvalues --- 0.36854 0.38102 0.41429 0.42128 0.42309 Eigenvalues --- 0.42992 0.43214 0.44189 0.45640 0.46007 Eigenvalues --- 0.46626 0.46951 0.47336 0.47575 0.47664 Eigenvalues --- 0.47892 0.48822 0.49661 0.50327 0.51215 Eigenvalues --- 0.52652 0.53392 0.55056 0.55906 0.60923 Eigenvalues --- 0.62715 0.64904 1.27418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-6.01636942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80702393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55883 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.626007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719684 2.594771 2 9 0 -3.548506 -0.954855 1.778522 3 9 0 -6.994528 -0.945081 -1.383008 4 8 0 -0.814691 0.222600 -1.278018 5 7 0 -2.097962 2.014386 0.698590 6 7 0 1.549815 -1.063088 0.252815 7 7 0 -1.832690 2.723078 -0.422899 8 7 0 -3.638150 3.568438 0.633401 9 7 0 8.612160 1.019660 -1.665193 10 6 0 -1.509664 -0.228781 -0.144023 11 6 0 -0.881541 -1.592045 0.276926 12 6 0 -1.347342 0.810984 0.992402 13 6 0 -2.997373 -0.431835 -0.467395 14 6 0 -0.813223 -2.562893 -0.906243 15 6 0 0.483073 -1.423726 0.893566 16 6 0 -3.942579 -0.781211 0.494753 17 6 0 -3.470304 -0.266410 -1.769011 18 6 0 2.649743 -0.992348 1.080794 19 6 0 -5.287164 -0.959104 0.221174 20 6 0 -4.810815 -0.435675 -2.096710 21 6 0 -3.181672 2.524955 1.303415 22 6 0 2.404306 -1.311064 2.387672 23 6 0 -5.698474 -0.778912 -1.090284 24 6 0 3.943162 -0.575761 0.505414 25 6 0 -2.782867 3.642506 -0.414567 26 6 0 5.141584 -0.713963 1.215401 27 6 0 3.975169 -0.026255 -0.781543 28 6 0 6.343825 -0.303487 0.662327 29 6 0 5.172808 0.385610 -1.344646 30 6 0 6.363292 0.250366 -0.622612 31 6 0 7.607163 0.675803 -1.200147 32 1 0 -1.539508 -2.010872 1.044090 33 1 0 -0.290333 1.069782 1.080953 34 1 0 -1.705029 0.422717 1.945140 35 1 0 -0.146062 -2.170472 -1.674231 36 1 0 -1.805642 -2.709197 -1.339314 37 1 0 -0.434460 -3.531933 -0.572753 38 1 0 -0.993023 1.173795 -1.371693 39 1 0 -2.753562 -0.004768 -2.537702 40 1 0 -5.985368 -1.226439 1.003846 41 1 0 -5.166829 -0.304926 -3.111216 42 1 0 -3.589809 2.111625 2.214395 43 1 0 3.087505 -1.316011 3.223794 44 1 0 -2.853492 4.391704 -1.189546 45 1 0 5.144376 -1.157882 2.205019 46 1 0 3.046707 0.073306 -1.331486 47 1 0 7.268799 -0.414886 1.216621 48 1 0 5.191319 0.813067 -2.340789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606248 4.266449 6.290063 0.000000 5 N 5.064244 3.476597 6.088338 2.960449 0.000000 6 N 2.560557 5.322816 8.700324 3.096342 4.793311 7 N 5.959190 4.617085 6.404824 2.831950 1.352904 8 N 7.145788 4.666853 5.975202 4.777036 2.188951 9 N 9.352722 12.792172 15.732404 9.468407 11.012886 10 C 3.850637 2.894864 5.668501 1.404521 2.467364 11 C 2.837049 3.126260 6.367303 2.390661 3.829337 12 C 3.656287 2.929385 6.373150 2.405144 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855251 14 C 3.925565 4.156384 6.407274 2.810195 5.017721 15 C 1.747183 4.154109 7.831119 3.018338 4.303530 16 C 5.225514 1.354072 3.587092 3.732832 3.355522 17 C 6.241872 3.614563 3.609674 2.744537 3.629656 18 C 2.536185 6.237510 9.954121 4.363760 5.632693 19 C 6.530944 2.334156 2.342795 4.862820 4.386409 20 C 7.387509 4.108576 2.353183 4.131899 4.601746 21 C 5.927759 3.531199 5.813424 4.191328 1.341984 22 C 1.717087 5.994490 10.133610 5.113839 5.846540 23 C 7.486019 3.589340 1.339051 4.988948 4.895536 24 C 3.984184 7.608522 11.105656 5.143460 6.575815 25 C 7.091297 5.150881 6.302533 4.039185 2.087819 26 C 4.712210 8.711647 12.413314 6.524684 7.753838 27 C 4.967134 8.001370 11.024530 4.821948 6.575555 28 C 6.085796 9.976391 13.509504 7.435460 8.754291 29 C 6.286279 9.360147 12.239946 5.990089 7.726048 30 C 6.763713 10.269457 13.432746 7.207897 8.743578 31 C 8.195602 11.661066 14.692518 8.434399 9.979301 32 H 2.780064 2.385506 6.064978 3.302415 4.078473 33 H 3.339750 3.898903 7.421388 2.560744 2.075090 34 H 3.322108 2.307352 6.397362 3.349850 2.059537 35 H 4.385149 4.997585 6.963324 2.516117 5.191649 36 H 4.794234 3.979472 5.480744 3.095347 5.152741 37 H 3.836549 4.676228 7.098085 3.839075 5.928339 38 H 5.209730 4.580994 6.364576 0.972290 2.492700 39 H 6.446266 4.490478 4.494808 2.323299 3.870449 40 H 6.937737 2.571416 2.606653 5.834597 5.070311 41 H 8.340398 5.191427 2.595570 4.751841 5.414034 42 H 5.801107 3.097578 5.820384 4.844238 2.129021 43 H 2.454607 6.801168 11.090880 6.153111 6.660125 44 H 8.040606 6.154524 6.757728 4.641762 3.128502 45 H 4.447791 8.705706 12.659866 7.039017 8.048855 46 H 4.889546 7.363837 10.092877 3.864653 5.861451 47 H 6.789965 10.845339 14.507987 8.483656 9.690507 48 H 7.106668 9.822363 12.349223 6.127829 7.988405 6 7 8 9 10 6 N 0.000000 7 N 5.121815 0.000000 8 N 6.964974 2.256122 0.000000 9 N 7.608765 10.655507 12.722024 0.000000 10 C 3.195928 2.982548 4.421958 10.311347 0.000000 11 C 2.488347 4.473782 5.861446 10.036094 1.558918 12 C 3.528832 2.427909 3.602809 10.310094 1.548844 13 C 4.646945 3.363323 4.198158 11.761071 1.535929 14 C 3.029320 5.405038 6.924156 10.111801 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504941 4.192107 4.362493 12.865845 2.575323 17 C 5.470289 3.664811 4.528335 12.151160 2.546785 18 C 1.378549 6.013127 7.780651 6.865787 4.402713 19 C 6.837843 5.089861 4.836095 14.165631 3.864744 20 C 6.809664 4.652805 4.986138 13.508533 3.841014 21 C 6.030321 2.199810 1.321419 12.254510 3.531819 22 C 2.312847 6.490435 7.962304 7.771451 4.785392 23 C 7.377151 5.258671 5.110330 14.434667 4.329455 24 C 2.455484 6.715994 8.641010 5.390403 5.502315 25 C 6.431185 1.322215 1.354708 11.759677 4.084250 26 C 3.734872 7.945929 9.785776 4.831994 6.806066 27 C 2.833242 6.435736 8.537360 4.834921 5.525472 28 C 4.871060 8.785967 10.706655 3.509048 7.895129 29 C 4.216241 7.442472 9.574761 3.511966 6.817214 30 C 5.065679 8.563196 10.612070 2.595417 7.902030 31 C 6.467326 9.690526 11.755267 1.159536 9.222267 32 H 3.326909 4.964705 5.975087 10.935295 2.142043 33 H 2.936170 2.715478 4.201364 9.316556 2.161850 34 H 3.957978 3.303872 3.918313 10.946928 2.197092 35 H 2.795675 5.325164 7.103163 9.321130 2.823316 36 H 4.062467 5.509098 6.830695 11.069831 2.769258 37 H 3.273241 6.411136 7.882493 10.185861 3.500098 38 H 3.756154 2.001382 4.092849 9.610902 1.934247 39 H 5.236991 3.572330 4.858621 11.445102 2.706874 40 H 7.574280 5.905846 5.351402 15.008549 4.727034 41 H 7.550153 5.245220 5.600175 13.917831 4.710083 42 H 6.351562 3.227485 2.150391 12.850355 3.920030 43 H 3.354874 7.336275 8.706458 7.738176 5.801571 44 H 7.157113 2.100975 2.148626 11.960689 4.924213 45 H 4.091571 8.405192 10.096576 5.634337 7.117406 46 H 2.458065 5.626308 7.795129 5.655194 4.718245 47 H 5.835740 9.765857 11.626201 3.488179 8.885235 48 H 4.848432 7.527494 9.715833 3.493030 7.128423 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863942 4.489797 17 C 3.555961 3.645976 1.394717 3.616391 4.904884 18 C 3.670941 4.385945 5.882260 4.290345 2.217115 19 C 4.451206 4.387505 2.448527 4.884604 5.827832 20 C 4.733976 4.805456 2.437880 4.682202 6.159809 21 C 4.826382 2.529662 3.451426 6.031446 5.402815 22 C 3.915480 4.530423 6.172728 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204050 6.524030 24 C 4.935869 5.490870 7.009856 5.344592 3.583562 25 C 5.611927 3.472435 4.080326 6.529029 6.168005 26 C 6.158718 6.669435 8.315889 6.586322 4.723247 27 C 5.211496 5.672475 6.991389 5.420219 4.117480 28 C 7.349478 7.778499 9.410139 7.667376 5.971332 29 C 6.572348 6.939387 8.257702 6.687184 5.502445 30 C 7.529360 7.897876 9.386775 7.713446 6.299076 31 C 8.909713 9.220017 10.687374 9.026540 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173571 2.617414 34 H 2.742322 1.089221 2.867182 4.223691 3.050074 35 H 2.163913 4.176491 3.550955 1.090368 2.747184 36 H 2.171226 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726994 38 H 3.221839 2.417874 2.722724 3.769856 3.749317 39 H 3.734440 3.886455 2.127910 3.601469 4.925734 40 H 5.168281 5.065818 3.424042 5.673239 6.472389 41 H 5.612474 5.716065 3.422344 5.377193 7.015083 42 H 4.980529 2.865937 3.743283 6.268886 5.552628 43 H 4.951116 5.401027 7.171637 5.816150 3.496374 44 H 6.468723 4.455439 4.879419 7.253232 7.020773 45 H 6.341744 6.891246 8.599826 6.866366 4.849569 46 H 4.559771 5.025165 6.126395 4.693552 3.710010 47 H 8.288352 8.705798 10.403387 8.627836 6.867910 48 H 7.036806 7.339228 8.492000 7.036302 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789945 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487642 4.161109 6.813691 4.212246 4.793776 22 C 6.644308 7.271888 1.367388 7.998519 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888424 7.760682 1.475648 9.242655 9.133607 25 C 4.662732 4.193651 7.295974 5.277356 4.855279 26 C 9.112951 9.125329 2.510954 10.478901 10.492748 27 C 8.055410 7.514508 2.481610 9.363037 8.893301 28 C 10.298854 10.110880 3.780989 11.657802 11.491551 29 C 9.372041 8.678053 3.761301 10.661664 10.045538 30 C 10.417468 9.913673 4.270407 11.743421 11.291780 31 C 11.764018 11.132010 5.706262 13.075043 12.499815 32 H 2.754739 3.832056 4.311445 3.978484 4.800763 33 H 4.136267 4.474362 3.591161 5.461128 5.727014 34 H 2.925696 4.169653 4.659780 4.208703 5.169071 35 H 4.587818 3.832104 4.098129 5.611675 4.994790 36 H 3.412833 2.987130 5.353032 4.197493 3.843647 37 H 4.583987 4.616386 4.323889 5.549640 5.573306 38 H 4.000694 2.892918 4.896592 5.052340 4.206136 39 H 3.348493 1.083079 6.577579 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383802 4.640782 7.060575 4.035260 5.154146 43 H 7.560143 8.308708 2.211072 8.903830 9.563797 44 H 5.548155 4.734370 8.026709 6.045167 5.287499 45 H 9.254169 9.528921 2.741254 10.620366 10.868867 46 H 7.274301 6.540509 2.666888 8.539908 7.911086 47 H 11.240564 11.147393 4.656993 12.607113 12.525800 48 H 9.695882 8.747338 4.628862 10.931736 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862492 0.000000 23 C 4.793707 8.833708 0.000000 24 C 7.811177 2.540008 9.774899 0.000000 25 C 2.087925 7.700465 5.339129 7.992471 0.000000 26 C 8.931680 3.037012 11.082746 1.399785 9.188718 27 C 7.878838 3.763279 9.707789 1.399728 7.698411 28 C 9.957216 4.417220 12.178449 2.421144 10.001353 29 C 9.021439 4.947070 10.936434 2.420534 8.646686 30 C 9.999484 5.212816 12.114633 2.794989 9.757157 31 C 11.228808 6.624938 13.385374 4.230869 10.833798 32 H 4.830908 4.224761 4.834281 5.692923 5.969447 33 H 3.244511 3.825837 6.113912 4.578377 3.881779 34 H 2.647959 4.482015 5.158033 5.913698 4.134851 35 H 6.334692 4.872577 5.753843 4.900582 6.506166 36 H 6.022775 5.793863 4.352259 6.403383 6.492631 37 H 6.910359 4.664222 5.962952 5.391194 7.550669 38 H 3.711067 5.643509 5.102306 5.563308 3.195960 39 H 4.619194 7.250470 3.371472 7.377852 4.220328 40 H 4.692910 8.503456 2.160548 9.962305 5.997877 41 H 5.606963 9.411278 2.142773 9.805370 5.342041 42 H 1.080417 6.904654 4.870582 8.178527 3.147410 43 H 7.598911 1.079762 9.802712 2.944436 8.502107 44 H 3.131663 8.541808 5.902461 8.587380 1.080221 45 H 9.148729 2.750420 11.338872 2.161119 9.630531 46 H 7.193468 4.020111 8.789917 2.144556 6.896655 47 H 10.856451 5.083089 13.175905 3.404638 10.961714 48 H 9.290735 5.885382 11.076360 3.404059 8.677770 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807959 6.138672 8.075137 7.516939 8.387213 33 H 5.718877 4.781705 6.787722 6.016439 6.916958 34 H 6.978586 6.316726 8.182727 7.624219 8.468817 35 H 6.199241 4.730655 7.145891 5.910377 7.024105 36 H 7.666256 6.397426 8.729708 7.633913 8.718037 37 H 6.498517 5.637216 7.608773 6.883634 7.779314 38 H 6.920266 5.145029 7.755574 6.216063 7.451793 39 H 8.770523 6.954163 9.648413 8.025156 9.319319 40 H 11.140757 10.190209 12.368406 11.516033 12.542557 41 H 11.187059 9.438281 12.113413 10.512169 11.808691 42 H 9.231423 8.412792 10.340153 9.614019 10.515566 43 H 2.935191 4.300481 4.264966 5.302324 5.289533 44 H 9.786360 8.143429 10.491181 8.971864 10.120336 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229768 3.324489 0.000000 34 H 9.832284 2.600316 1.779572 0.000000 35 H 8.272758 3.058828 4.255713 4.717504 0.000000 36 H 10.003923 2.497819 4.736511 4.539454 1.776682 37 H 9.097602 2.479705 4.891963 4.857302 1.774825 38 H 8.616300 4.034446 2.553441 3.474543 3.463090 39 H 10.468852 4.281076 4.507418 4.623638 3.497844 40 H 13.900828 4.514713 6.141010 4.682633 6.493134 41 H 12.953335 5.773584 6.576040 6.170920 5.545564 42 H 11.793764 4.750614 3.640971 2.545055 6.731802 43 H 6.630677 5.161704 4.657636 5.256093 5.930995 44 H 11.101051 6.907146 4.770755 5.186336 7.115282 45 H 4.585071 6.837371 5.980140 7.034215 6.637970 46 H 4.601958 5.569607 4.236586 5.782504 3.917370 47 H 2.672987 8.953390 7.704747 9.042229 8.149802 48 H 2.675109 8.045873 6.467050 8.129033 6.150889 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805640 0.000000 39 H 3.106223 4.656195 2.418282 0.000000 40 H 5.015884 6.213980 6.027257 4.947688 0.000000 41 H 4.496413 6.265196 4.757438 2.498573 4.295687 42 H 6.249194 7.040892 4.525798 5.268857 4.283317 43 H 6.834165 5.632789 6.630863 8.308565 9.340943 44 H 7.179360 8.307597 3.721486 4.599617 6.795818 45 H 7.954346 6.668999 7.476446 9.284422 11.194584 46 H 5.593538 5.068722 4.187136 5.924877 9.419209 47 H 9.702687 8.500473 8.802328 10.710316 13.280694 48 H 7.897262 7.324914 6.270196 7.989291 11.843332 41 42 43 44 45 41 H 0.000000 42 H 6.057131 0.000000 43 H 10.454122 7.573249 0.000000 44 H 5.576977 4.162659 9.346177 0.000000 45 H 11.632318 9.326079 2.300788 10.309552 0.000000 46 H 8.412649 7.795598 4.762608 7.313074 4.292191 47 H 13.167653 11.193220 4.724827 11.460965 2.458078 48 H 10.446755 9.977183 6.318512 8.879808 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779779463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357944035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3695 252. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000009 -0.000001443 -0.000000984 2 9 -0.000000009 -0.000000999 -0.000000458 3 9 -0.000000038 0.000000730 -0.000000369 4 8 -0.000000039 0.000000671 0.000000086 5 7 -0.000000056 -0.000000248 0.000001468 6 7 0.000000039 -0.000000161 -0.000000580 7 7 -0.000000073 0.000000210 0.000001451 8 7 0.000000121 -0.000000461 0.000002048 9 7 0.000000058 0.000000945 0.000000489 10 6 0.000000035 -0.000000050 0.000000050 11 6 -0.000000057 -0.000000143 -0.000000789 12 6 -0.000000010 -0.000000540 0.000000558 13 6 0.000000031 0.000000235 -0.000000311 14 6 -0.000000000 0.000000448 -0.000001373 15 6 0.000000019 -0.000000511 -0.000000631 16 6 -0.000000045 -0.000000325 -0.000000228 17 6 0.000000007 0.000000940 -0.000000015 18 6 -0.000000105 -0.000000554 -0.000000571 19 6 0.000000022 -0.000000132 -0.000000383 20 6 -0.000000065 0.000001130 -0.000000115 21 6 0.000000003 -0.000000944 0.000001544 22 6 0.000000083 -0.000001354 -0.000000572 23 6 0.000000036 0.000000587 -0.000000327 24 6 0.000000055 -0.000000274 -0.000000310 25 6 -0.000000033 0.000000434 0.000001979 26 6 0.000000098 -0.000000691 -0.000000383 27 6 0.000000007 0.000000471 -0.000000069 28 6 0.000000019 -0.000000305 -0.000000292 29 6 0.000000146 0.000000734 0.000000288 30 6 0.000000068 0.000000378 0.000000064 31 6 -0.000000341 0.000000531 0.000000442 32 1 0.000000058 -0.000000581 -0.000001061 33 1 -0.000000001 -0.000000606 0.000000649 34 1 0.000000031 -0.000001058 0.000000297 35 1 -0.000000035 0.000000909 -0.000001106 36 1 -0.000000018 0.000000729 -0.000001402 37 1 -0.000000014 0.000000301 -0.000001857 38 1 -0.000000061 0.000000735 0.000000677 39 1 0.000000034 0.000001375 0.000000101 40 1 0.000000008 -0.000000564 -0.000000541 41 1 -0.000000036 0.000001675 -0.000000045 42 1 0.000000055 -0.000001175 0.000001229 43 1 0.000000058 -0.000001773 -0.000000706 44 1 -0.000000001 0.000000652 0.000002462 45 1 0.000000012 -0.000001234 -0.000000663 46 1 -0.000000020 0.000000717 0.000000067 47 1 -0.000000010 -0.000000682 -0.000000282 48 1 -0.000000044 0.000001271 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000051 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 25 26 34 64 72 83 85 88 106 DE= 4.59D-11 DEPred=-3.63D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00199 0.00239 0.00282 0.00379 0.00457 Eigenvalues --- 0.00588 0.01028 0.01206 0.01487 0.01569 Eigenvalues --- 0.01660 0.01797 0.01884 0.01975 0.02099 Eigenvalues --- 0.02141 0.02150 0.02166 0.02181 0.02189 Eigenvalues --- 0.02203 0.02206 0.02213 0.02241 0.02272 Eigenvalues --- 0.02277 0.02284 0.02343 0.02385 0.02456 Eigenvalues --- 0.02518 0.02940 0.03129 0.03851 0.04707 Eigenvalues --- 0.04832 0.05086 0.05318 0.05592 0.05677 Eigenvalues --- 0.05686 0.05876 0.06378 0.06567 0.07173 Eigenvalues --- 0.07923 0.08110 0.08335 0.09243 0.12229 Eigenvalues --- 0.13416 0.14363 0.15213 0.15631 0.15658 Eigenvalues --- 0.15894 0.15959 0.15980 0.15991 0.16005 Eigenvalues --- 0.16017 0.16030 0.16100 0.16447 0.16741 Eigenvalues --- 0.17192 0.18919 0.20177 0.21349 0.21904 Eigenvalues --- 0.22445 0.22733 0.22853 0.23413 0.23772 Eigenvalues --- 0.24125 0.24198 0.24552 0.24868 0.25203 Eigenvalues --- 0.25530 0.25844 0.26194 0.26943 0.27201 Eigenvalues --- 0.28323 0.28799 0.29652 0.31129 0.31385 Eigenvalues --- 0.32414 0.33021 0.33369 0.34026 0.34348 Eigenvalues --- 0.34509 0.34599 0.34840 0.34917 0.35151 Eigenvalues --- 0.35318 0.35410 0.35489 0.35532 0.35638 Eigenvalues --- 0.35653 0.35732 0.35972 0.36174 0.36358 Eigenvalues --- 0.37100 0.38153 0.41218 0.41763 0.42291 Eigenvalues --- 0.43029 0.43197 0.44196 0.45739 0.46066 Eigenvalues --- 0.46627 0.46684 0.47232 0.47428 0.47701 Eigenvalues --- 0.47881 0.48661 0.49543 0.50468 0.51249 Eigenvalues --- 0.52648 0.53396 0.54941 0.55962 0.60913 Eigenvalues --- 0.62210 0.64507 1.27430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.00383859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99224707D-03 Quartic linear search produced a step of -0.83031. Iteration 1 RMS(Cart)= 0.00005426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64521 0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 0.00000 2.18258 A39 2.08224 0.00000 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1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 -0.00000 -0.00000 -0.00000 2.24924 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 -0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 -0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 0.00000 -0.00000 0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 0.00000 -0.00000 0.00000 2.10042 A80 2.09191 0.00000 -0.00000 0.00000 -0.00000 2.09191 A81 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 -0.00000 0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82729 -0.00000 -0.00000 0.00000 -0.00000 -2.82729 D6 -0.74197 -0.00000 -0.00000 -0.00000 -0.00000 -0.74197 D7 1.37386 0.00000 -0.00000 -0.00000 -0.00000 1.37386 D8 3.03543 0.00000 0.00000 -0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 -0.00000 0.00000 -1.03352 D11 1.04952 0.00000 0.00000 -0.00000 0.00000 1.04952 D12 3.11567 -0.00000 0.00000 0.00000 0.00000 3.11568 D13 1.96259 0.00000 0.00000 -0.00000 0.00000 1.96259 D14 -2.23755 0.00000 0.00000 -0.00000 0.00000 -2.23755 D15 -0.17140 -0.00000 0.00000 -0.00000 0.00000 -0.17140 D16 -0.01814 -0.00000 -0.00000 0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 0.00000 -0.00000 0.00000 3.12770 D18 -3.02637 -0.00000 -0.00000 0.00000 0.00000 -3.02636 D19 0.11947 0.00000 -0.00000 0.00000 0.00000 0.11947 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D22 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D23 -3.12672 0.00000 0.00000 -0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 0.00000 0.00000 -0.00000 0.00000 0.01559 D27 -3.13047 -0.00000 -0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00834 0.00000 -0.00000 0.00000 0.00000 -0.00833 D29 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D30 -0.90220 0.00000 0.00001 -0.00000 0.00000 -0.90220 D31 1.26400 0.00000 0.00001 -0.00000 0.00000 1.26400 D32 -2.97265 0.00000 0.00001 -0.00000 0.00000 -2.97265 D33 -2.97260 0.00000 0.00001 -0.00000 0.00000 -2.97260 D34 -0.80640 0.00000 0.00001 -0.00000 0.00000 -0.80639 D35 1.24014 0.00000 0.00001 -0.00000 0.00000 1.24014 D36 1.19358 -0.00000 0.00001 -0.00000 0.00000 1.19359 D37 -2.92340 -0.00000 0.00001 -0.00000 0.00000 -2.92340 D38 -0.87687 -0.00000 0.00001 -0.00000 0.00000 -0.87687 D39 1.23723 -0.00000 -0.00000 0.00000 -0.00000 1.23723 D40 -0.84653 -0.00000 -0.00000 0.00000 -0.00000 -0.84653 D41 -2.95256 -0.00000 -0.00000 0.00000 -0.00000 -2.95256 D42 -2.99179 -0.00000 -0.00000 0.00000 -0.00000 -2.99179 D43 1.20763 -0.00000 -0.00000 0.00000 -0.00000 1.20763 D44 -0.89840 0.00000 -0.00000 0.00000 -0.00000 -0.89840 D45 -0.88317 0.00000 -0.00000 0.00000 -0.00000 -0.88317 D46 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0.00000 0.00003 -0.00000 0.00003 -1.21764 D65 -2.17883 0.00000 0.00004 -0.00000 0.00003 -2.17880 D66 0.95872 0.00000 0.00003 0.00000 0.00003 0.95875 D67 -0.10689 0.00000 0.00004 -0.00000 0.00003 -0.10686 D68 3.03065 0.00000 0.00003 0.00000 0.00003 3.03069 D69 -0.00107 -0.00000 0.00000 -0.00000 0.00000 -0.00107 D70 3.13389 -0.00000 0.00000 -0.00000 0.00000 3.13389 D71 -3.13978 -0.00000 -0.00000 0.00000 -0.00000 -3.13978 D72 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00482 D73 -3.13606 -0.00000 -0.00000 0.00000 -0.00000 -3.13606 D74 0.01367 0.00000 -0.00000 0.00000 -0.00000 0.01367 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13073 0.00000 0.00000 -0.00000 -0.00000 -3.13073 D77 3.13821 0.00000 0.00000 -0.00000 0.00000 3.13821 D78 -0.00156 0.00000 0.00000 -0.00000 0.00000 -0.00156 D79 0.00311 0.00000 0.00000 -0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 -0.00000 0.00000 -3.13666 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 0.00000 0.00000 0.00425 D86 -3.12281 -0.00000 0.00000 0.00000 0.00001 -3.12280 D87 3.13062 -0.00000 -0.00000 0.00000 -0.00000 3.13061 D88 0.00357 0.00000 -0.00000 0.00000 0.00000 0.00357 D89 -2.93454 0.00000 0.00005 0.00001 0.00005 -2.93448 D90 0.20894 0.00000 0.00005 0.00001 0.00005 0.20900 D91 0.22281 0.00000 0.00005 0.00001 0.00006 0.22287 D92 -2.91690 0.00000 0.00005 0.00001 0.00006 -2.91684 D93 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 -0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 0.00000 0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 -0.00000 0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00001 0.00000 0.00001 0.02638 D103 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00001 -3.11709 D105 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13141 D106 -0.00902 -0.00000 -0.00000 -0.00000 -0.00000 -0.00903 D107 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13440 D109 -0.00489 0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D110 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 -0.00000 -0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 -0.00000 0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.658624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719733 2.594768 2 9 0 -3.548502 -0.954818 1.778536 3 9 0 -6.994537 -0.945064 -1.382981 4 8 0 -0.814690 0.222562 -1.278036 5 7 0 -2.097930 2.014387 0.698557 6 7 0 1.549805 -1.063095 0.252819 7 7 0 -1.832658 2.723062 -0.422942 8 7 0 -3.638102 3.568455 0.633358 9 7 0 8.612130 1.019748 -1.665162 10 6 0 -1.509660 -0.228797 -0.144030 11 6 0 -0.881549 -1.592061 0.276935 12 6 0 -1.347322 0.810981 0.992380 13 6 0 -2.997372 -0.431842 -0.467392 14 6 0 -0.813242 -2.562927 -0.906221 15 6 0 0.483068 -1.423748 0.893570 16 6 0 -3.942579 -0.781192 0.494765 17 6 0 -3.470307 -0.266435 -1.769009 18 6 0 2.649737 -0.992366 1.080795 19 6 0 -5.287167 -0.959077 0.221194 20 6 0 -4.810821 -0.435692 -2.096701 21 6 0 -3.181631 2.524975 1.303383 22 6 0 2.404307 -1.311104 2.387669 23 6 0 -5.698479 -0.778903 -1.090265 24 6 0 3.943151 -0.575760 0.505419 25 6 0 -2.782824 3.642500 -0.414617 26 6 0 5.141584 -0.714029 1.215374 27 6 0 3.975142 -0.026167 -0.781502 28 6 0 6.343820 -0.303531 0.662306 29 6 0 5.172777 0.385720 -1.344598 30 6 0 6.363272 0.250411 -0.622595 31 6 0 7.607137 0.675871 -1.200122 32 1 0 -1.539518 -2.010872 1.044105 33 1 0 -0.290310 1.069769 1.080922 34 1 0 -1.705008 0.422729 1.945125 35 1 0 -0.146081 -2.170521 -1.674216 36 1 0 -1.805663 -2.709229 -1.339287 37 1 0 -0.434487 -3.531965 -0.572719 38 1 0 -0.993014 1.173757 -1.371723 39 1 0 -2.753565 -0.004813 -2.537707 40 1 0 -5.985371 -1.226391 1.003874 41 1 0 -5.166837 -0.304957 -3.111207 42 1 0 -3.589767 2.111663 2.214370 43 1 0 3.087511 -1.316058 3.223787 44 1 0 -2.853445 4.391689 -1.189605 45 1 0 5.144386 -1.158021 2.204959 46 1 0 3.046671 0.073443 -1.331421 47 1 0 7.268803 -0.414982 1.216575 48 1 0 5.191276 0.813245 -2.340713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441149 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606266 4.266449 6.290061 0.000000 5 N 5.064276 3.476593 6.088342 2.960450 0.000000 6 N 2.560557 5.322807 8.700319 3.096332 4.793282 7 N 5.959223 4.617081 6.404827 2.831950 1.352905 8 N 7.145821 4.666847 5.975210 4.777036 2.188951 9 N 9.352719 12.792145 15.732392 9.468385 11.012805 10 C 3.850653 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367303 2.390662 3.829336 12 C 3.656317 2.929383 6.373152 2.405145 1.448424 13 C 5.007418 2.370958 4.132677 2.418572 2.855253 14 C 3.925550 4.156391 6.407276 2.810195 5.017723 15 C 1.747182 4.154109 7.831117 3.018342 4.303528 16 C 5.225524 1.354072 3.587092 3.732832 3.355521 17 C 6.241880 3.614563 3.609674 2.744535 3.629663 18 C 2.536185 6.237502 9.954117 4.363759 5.632674 19 C 6.530950 2.334156 2.342795 4.862819 4.386410 20 C 7.387514 4.108576 2.353183 4.131897 4.601753 21 C 5.927790 3.531194 5.813430 4.191329 1.341984 22 C 1.717087 5.994491 10.133610 5.113851 5.846549 23 C 7.486023 3.589340 1.339051 4.988946 4.895539 24 C 3.984184 7.608507 11.105649 5.143450 6.575775 25 C 7.091331 5.150876 6.302539 4.039186 2.087819 26 C 4.712210 8.711644 12.413309 6.524684 7.753832 27 C 4.967131 8.001338 11.024518 4.821919 6.575457 28 C 6.085795 9.976381 13.509498 7.435454 8.754268 29 C 6.286276 9.360113 12.239933 5.990059 7.725944 30 C 6.763710 10.269434 13.432736 7.207879 8.743511 31 C 8.195600 11.661040 14.692507 8.434378 9.979226 32 H 2.780061 2.385510 6.064975 3.302415 4.078472 33 H 3.339786 3.898902 7.421390 2.560746 2.075090 34 H 3.322136 2.307349 6.397363 3.349851 2.059537 35 H 4.385138 4.997590 6.963326 2.516117 5.191649 36 H 4.794220 3.979481 5.480747 3.095348 5.152744 37 H 3.836520 4.676235 7.098087 3.839076 5.928339 38 H 5.209755 4.580992 6.364574 0.972290 2.492700 39 H 6.446273 4.490478 4.494808 2.323296 3.870456 40 H 6.937742 2.571416 2.606653 5.834596 5.070311 41 H 8.340402 5.191427 2.595570 4.751839 5.414042 42 H 5.801137 3.097573 5.820392 4.844239 2.129021 43 H 2.454608 6.801170 11.090881 6.153125 6.660139 44 H 8.040640 6.154519 6.757734 4.641763 3.128502 45 H 4.447792 8.705713 12.659863 7.039024 8.048886 46 H 4.889542 7.363794 10.092862 3.864608 5.861313 47 H 6.789965 10.845336 14.507982 8.483656 9.690504 48 H 7.106664 9.822320 12.349207 6.127790 7.988268 6 7 8 9 10 6 N 0.000000 7 N 5.121786 0.000000 8 N 6.964944 2.256122 0.000000 9 N 7.608766 10.655421 12.721922 0.000000 10 C 3.195915 2.982548 4.421959 10.311322 0.000000 11 C 2.488347 4.473782 5.861446 10.036097 1.558917 12 C 3.528804 2.427909 3.602809 10.310034 1.548845 13 C 4.646936 3.363325 4.198162 11.761051 1.535929 14 C 3.029334 5.405039 6.924159 10.111834 2.552273 15 C 1.295592 4.928674 6.478722 8.865632 2.544698 16 C 5.504933 4.192106 4.362493 12.865823 2.575324 17 C 5.470282 3.664817 4.528344 12.151146 2.546784 18 C 1.378549 6.013110 7.780630 6.865786 4.402706 19 C 6.837836 5.089861 4.836097 14.165611 3.864745 20 C 6.809658 4.652811 4.986149 13.508522 3.841014 21 C 6.030292 2.199810 1.321419 12.254419 3.531820 22 C 2.312848 6.490447 7.962312 7.771447 4.785397 23 C 7.377145 5.258674 5.110338 14.434653 4.329455 24 C 2.455485 6.715955 8.640965 5.390402 5.502301 25 C 6.431156 1.322215 1.354708 11.759578 4.084251 26 C 3.734867 7.945925 9.785770 4.831994 6.806062 27 C 2.833248 6.435632 8.537248 4.834921 5.525440 28 C 4.871057 8.785945 10.706628 3.509047 7.895120 29 C 4.216246 7.442360 9.574638 3.511966 6.817181 30 C 5.065679 8.563126 10.611989 2.595417 7.902008 31 C 6.467327 9.690446 11.755173 1.159536 9.222243 32 H 3.326910 4.964704 5.975086 10.935298 2.142042 33 H 2.936134 2.715479 4.201364 9.316487 2.161850 34 H 3.957951 3.303872 3.918313 10.946869 2.197092 35 H 2.795691 5.325165 7.103165 9.321167 2.823315 36 H 4.062478 5.509101 6.830701 11.069864 2.769260 37 H 3.273262 6.411137 7.882495 10.185912 3.500099 38 H 3.756139 2.001382 4.092849 9.610860 1.934247 39 H 5.236983 3.572338 4.858631 11.445090 2.706872 40 H 7.574274 5.905845 5.351401 15.008529 4.727035 41 H 7.550148 5.245228 5.600189 13.917825 4.710083 42 H 6.351533 3.227485 2.150391 12.850267 3.920031 43 H 3.354874 7.336293 8.706472 7.738167 5.801579 44 H 7.157086 2.100975 2.148626 11.960584 4.924214 45 H 4.091561 8.405226 10.096613 5.634338 7.117411 46 H 2.458077 5.626159 7.794976 5.655194 4.718199 47 H 5.835736 9.765855 11.626198 3.488178 8.885231 48 H 4.848440 7.527343 9.715667 3.493030 7.128381 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532027 3.908092 3.082940 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863947 4.489797 17 C 3.555958 3.645979 1.394717 3.616389 4.904883 18 C 3.670941 4.385927 5.882254 4.290352 2.217115 19 C 4.451207 4.387506 2.448527 4.884609 5.827831 20 C 4.733974 4.805459 2.437880 4.682201 6.159808 21 C 4.826381 2.529662 3.451429 6.031448 5.402812 22 C 3.915480 4.530430 6.172732 4.771729 2.436427 23 C 5.072798 5.079144 2.793636 5.204052 6.524029 24 C 4.935869 5.490836 7.009846 5.344608 3.583562 25 C 5.611927 3.472436 4.080329 6.529032 6.168004 26 C 6.158713 6.669429 8.315885 6.586315 4.723243 27 C 5.211502 5.672397 6.991365 5.420270 4.117484 28 C 7.349475 7.778480 9.410131 7.667378 5.971330 29 C 6.572355 6.939308 8.257677 6.687235 5.502448 30 C 7.529362 7.897825 9.386758 7.713473 6.299076 31 C 8.909715 9.219960 10.687355 9.026571 7.716496 32 H 1.094018 2.828863 2.627413 2.153141 2.111452 33 H 2.842762 1.091827 3.461257 4.173568 2.617411 34 H 2.742320 1.089220 2.867182 4.223690 3.050069 35 H 2.163913 4.176490 3.550957 1.090368 2.747185 36 H 2.171227 4.247190 2.714196 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726993 38 H 3.221839 2.417876 2.722722 3.769856 3.749320 39 H 3.734435 3.886458 2.127910 3.601464 4.925732 40 H 5.168283 5.065818 3.424042 5.673245 6.472389 41 H 5.612472 5.716069 3.422344 5.377191 7.015081 42 H 4.980529 2.865937 3.743286 6.268889 5.552623 43 H 4.951117 5.401038 7.171642 5.816144 3.496374 44 H 6.468723 4.455439 4.879422 7.253235 7.020772 45 H 6.341732 6.891269 8.599827 6.866334 4.849561 46 H 4.559784 5.025056 6.126363 4.693631 3.710017 47 H 8.288346 8.705795 10.403384 8.627826 6.867906 48 H 7.036816 7.339126 8.491968 7.036372 6.134488 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621681 6.789941 0.000000 19 C 1.383619 2.782380 7.983387 0.000000 20 C 2.754797 1.390326 8.128117 2.423525 0.000000 21 C 3.487642 4.161117 6.813669 4.212248 4.793785 22 C 6.644310 7.271891 1.367388 7.998519 8.540140 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888412 7.760674 1.475648 9.242644 9.133601 25 C 4.662731 4.193660 7.295955 5.277357 4.855289 26 C 9.112947 9.125325 2.510953 10.478897 10.492744 27 C 8.055384 7.514493 2.481610 9.363016 8.893290 28 C 10.298846 10.110874 3.780988 11.657795 11.491545 29 C 9.372014 8.678037 3.761300 10.661641 10.045526 30 C 10.417450 9.913661 4.270406 11.743405 11.291770 31 C 11.763997 11.131997 5.706261 13.075025 12.499805 32 H 2.754739 3.832051 4.311445 3.978483 4.800758 33 H 4.136267 4.474364 3.591138 5.461128 5.727016 34 H 2.925695 4.169654 4.659760 4.208703 5.169073 35 H 4.587822 3.832102 4.098138 5.611679 4.994790 36 H 3.412840 2.987129 5.353038 4.197499 3.843646 37 H 4.583992 4.616384 4.323900 5.549645 5.573305 38 H 4.000692 2.892917 4.896588 5.052337 4.206135 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638621 1.082374 3.408568 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383803 4.640789 7.060553 4.035264 5.154155 43 H 7.560146 8.308713 2.211072 8.903832 9.563801 44 H 5.548154 4.734379 8.026692 6.045167 5.287509 45 H 9.254172 9.528919 2.741252 10.620367 10.868863 46 H 7.274268 6.540489 2.666888 8.539881 7.911071 47 H 11.240561 11.147388 4.656992 12.607109 12.525795 48 H 9.695848 8.747318 4.628862 10.931708 10.082724 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793713 8.833709 0.000000 24 C 7.811134 2.540007 9.774891 0.000000 25 C 2.087925 7.700476 5.339134 7.992429 0.000000 26 C 8.931674 3.037015 11.082741 1.399785 9.188713 27 C 7.878735 3.763273 9.707775 1.399728 7.698300 28 C 9.957191 4.417221 12.178442 2.421143 10.001328 29 C 9.021327 4.947065 10.936418 2.420534 8.646563 30 C 9.999410 5.212813 12.114621 2.794988 9.757079 31 C 11.228724 6.624935 13.385360 4.230868 10.833707 32 H 4.830907 4.224760 4.834278 5.692924 5.969447 33 H 3.244511 3.825847 6.113913 4.578336 3.881779 34 H 2.647959 4.482019 5.158034 5.913665 4.134851 35 H 6.334693 4.872575 5.753845 4.900601 6.506168 36 H 6.022780 5.793859 4.352262 6.403397 6.492636 37 H 6.910360 4.664211 5.962954 5.391219 7.550671 38 H 3.711067 5.643523 5.102304 5.563290 3.195960 39 H 4.619203 7.250474 3.371472 7.377845 4.220339 40 H 4.692910 8.503456 2.160548 9.962295 5.997876 41 H 5.606974 9.411280 2.142773 9.805366 5.342054 42 H 1.080417 6.904657 4.870590 8.178484 3.147410 43 H 7.598923 1.079762 9.802714 2.944433 8.502124 44 H 3.131663 8.541821 5.902466 8.587338 1.080221 45 H 9.148763 2.750428 11.338870 2.161118 9.630568 46 H 7.193326 4.020104 8.789898 2.144556 6.896500 47 H 10.856448 5.083091 13.175901 3.404637 10.961713 48 H 9.290587 5.885376 11.076340 3.404059 8.677603 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807955 6.138678 8.075135 7.516944 8.387215 33 H 5.718871 4.781608 6.787700 6.016343 6.916897 34 H 6.978580 6.316653 8.182708 7.624144 8.468767 35 H 6.199234 4.730715 7.145894 5.910437 7.024136 36 H 7.666248 6.397472 8.729710 7.633961 8.718063 37 H 6.498508 5.637289 7.608779 6.883709 7.779356 38 H 6.920267 5.144974 7.755565 6.216005 7.451758 39 H 8.770518 6.954150 9.648406 8.025143 9.319308 40 H 11.140753 10.190187 12.368399 11.516009 12.542540 41 H 11.187055 9.438275 12.113407 10.512162 11.808685 42 H 9.231415 8.412694 10.340127 9.613912 10.515494 43 H 2.935197 4.300471 4.264967 5.302313 5.289526 44 H 9.786356 8.143316 10.491156 8.971736 10.120255 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229702 3.324488 0.000000 34 H 9.832228 2.600314 1.779572 0.000000 35 H 8.272793 3.058828 4.255710 4.717502 0.000000 36 H 10.003954 2.497818 4.736510 4.539455 1.776682 37 H 9.097650 2.479705 4.891959 4.857300 1.774825 38 H 8.616261 4.034446 2.553443 3.474544 3.463090 39 H 10.468841 4.281070 4.507419 4.623639 3.497839 40 H 13.900808 4.514713 6.141010 4.682633 6.493139 41 H 12.953328 5.773578 6.576043 6.170922 5.545563 42 H 11.793682 4.750614 3.640971 2.545056 6.731803 43 H 6.630670 5.161703 4.657651 5.256101 5.930992 44 H 11.100955 6.907145 4.770756 5.186336 7.115284 45 H 4.585071 6.837362 5.980170 7.034237 6.637937 46 H 4.601958 5.569616 4.236450 5.782405 3.917467 47 H 2.672986 8.953386 7.704744 9.042225 8.149791 48 H 2.675109 8.045881 6.466929 8.128938 6.150971 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967245 4.805641 0.000000 39 H 3.106218 4.656190 2.418282 0.000000 40 H 5.015891 6.213987 6.027254 4.947688 0.000000 41 H 4.496411 6.265193 4.757436 2.498574 4.295687 42 H 6.249200 7.040894 4.525799 5.268865 4.283318 43 H 6.834159 5.632776 6.630881 8.308571 9.340944 44 H 7.179365 8.307599 3.721486 4.599629 6.795817 45 H 7.954315 6.668953 7.476465 9.284417 11.194587 46 H 5.593610 5.068832 4.187048 5.924862 9.419180 47 H 9.702677 8.500460 8.802329 10.710310 13.280691 48 H 7.897330 7.325015 6.270116 7.989275 11.843302 41 42 43 44 45 41 H 0.000000 42 H 6.057142 0.000000 43 H 10.454126 7.573258 0.000000 44 H 5.576990 4.162660 9.346195 0.000000 45 H 11.632312 9.326112 2.300809 10.309590 0.000000 46 H 8.412642 7.795466 4.762595 7.312915 4.292191 47 H 13.167648 11.193216 4.724833 11.460964 2.458080 48 H 10.446748 9.977043 6.318498 8.879631 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832795 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0788901840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0367066292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000003 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2385 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2868 1257. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000049 -0.000001353 -0.000000882 2 9 0.000000024 -0.000000982 -0.000000428 3 9 -0.000000038 0.000000731 -0.000000376 4 8 -0.000000002 0.000000666 0.000000197 5 7 -0.000000005 -0.000000295 0.000001132 6 7 0.000000037 -0.000000168 -0.000000601 7 7 0.000000005 0.000000226 0.000001570 8 7 0.000000010 -0.000000314 0.000002069 9 7 0.000000021 0.000000926 0.000000490 10 6 -0.000000040 0.000000067 -0.000000013 11 6 0.000000013 -0.000000236 -0.000000831 12 6 -0.000000012 -0.000000517 0.000000514 13 6 -0.000000020 0.000000213 -0.000000174 14 6 -0.000000033 0.000000555 -0.000001332 15 6 -0.000000042 -0.000000456 -0.000000707 16 6 0.000000036 -0.000000318 -0.000000328 17 6 -0.000000010 0.000000985 -0.000000018 18 6 0.000000020 -0.000000560 -0.000000447 19 6 -0.000000002 -0.000000128 -0.000000397 20 6 -0.000000024 0.000001124 -0.000000139 21 6 -0.000000005 -0.000000799 0.000001501 22 6 0.000000063 -0.000001410 -0.000000736 23 6 0.000000005 0.000000583 -0.000000313 24 6 -0.000000022 -0.000000319 -0.000000336 25 6 0.000000013 0.000000138 0.000002065 26 6 0.000000011 -0.000000596 -0.000000346 27 6 0.000000011 0.000000326 -0.000000051 28 6 0.000000035 -0.000000361 -0.000000236 29 6 0.000000019 0.000000739 0.000000234 30 6 0.000000024 0.000000359 0.000000103 31 6 -0.000000143 0.000000599 0.000000388 32 1 0.000000039 -0.000000667 -0.000001020 33 1 0.000000017 -0.000000597 0.000000651 34 1 0.000000022 -0.000001076 0.000000323 35 1 0.000000003 0.000000897 -0.000001136 36 1 -0.000000001 0.000000735 -0.000001405 37 1 -0.000000011 0.000000309 -0.000001872 38 1 -0.000000019 0.000000742 0.000000705 39 1 -0.000000041 0.000001361 0.000000085 40 1 0.000000010 -0.000000572 -0.000000533 41 1 -0.000000031 0.000001682 -0.000000043 42 1 0.000000013 -0.000001224 0.000001266 43 1 0.000000040 -0.000001782 -0.000000709 44 1 -0.000000019 0.000000628 0.000002502 45 1 0.000000025 -0.000001199 -0.000000637 46 1 -0.000000009 0.000000731 0.000000064 47 1 0.000000001 -0.000000665 -0.000000255 48 1 -0.000000038 0.000001269 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000000700 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 0.000000023 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 25 26 34 64 85 88 107 DE= -9.09D-12 DEPred=-1.66D-12 R= 5.48D+00 Trust test= 5.48D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00248 0.00250 0.00368 0.00450 Eigenvalues --- 0.00561 0.01028 0.01205 0.01491 0.01583 Eigenvalues --- 0.01658 0.01799 0.01884 0.01973 0.02099 Eigenvalues --- 0.02143 0.02151 0.02167 0.02181 0.02190 Eigenvalues --- 0.02203 0.02208 0.02213 0.02241 0.02272 Eigenvalues --- 0.02276 0.02284 0.02344 0.02384 0.02457 Eigenvalues --- 0.02519 0.02931 0.03089 0.03853 0.04716 Eigenvalues --- 0.04830 0.05078 0.05316 0.05597 0.05680 Eigenvalues --- 0.05691 0.05842 0.06371 0.06730 0.07221 Eigenvalues --- 0.07879 0.08102 0.08396 0.09244 0.12232 Eigenvalues --- 0.13404 0.14335 0.15218 0.15620 0.15679 Eigenvalues --- 0.15889 0.15961 0.15980 0.15992 0.16005 Eigenvalues --- 0.16016 0.16030 0.16092 0.16380 0.16776 Eigenvalues --- 0.17239 0.18848 0.20196 0.21414 0.21899 Eigenvalues --- 0.22444 0.22714 0.22850 0.23453 0.23786 Eigenvalues --- 0.24118 0.24196 0.24550 0.24873 0.25184 Eigenvalues --- 0.25520 0.25834 0.26232 0.26975 0.27227 Eigenvalues --- 0.28334 0.28648 0.29655 0.31251 0.31446 Eigenvalues --- 0.32463 0.33175 0.33519 0.34036 0.34358 Eigenvalues --- 0.34505 0.34609 0.34840 0.34958 0.35261 Eigenvalues --- 0.35345 0.35443 0.35488 0.35530 0.35643 Eigenvalues --- 0.35662 0.35770 0.36096 0.36211 0.36356 Eigenvalues --- 0.36897 0.38168 0.41453 0.41881 0.42306 Eigenvalues --- 0.43023 0.43274 0.44185 0.45719 0.46147 Eigenvalues --- 0.46672 0.46851 0.47422 0.47592 0.47707 Eigenvalues --- 0.47894 0.48767 0.49815 0.50356 0.51227 Eigenvalues --- 0.52624 0.53421 0.55020 0.55930 0.61089 Eigenvalues --- 0.62414 0.64936 1.27449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.62361722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83678513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 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-0.00000 2.11217 A59 2.24924 -0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.522088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719702 2.594768 2 9 0 -3.548504 -0.954846 1.778527 3 9 0 -6.994532 -0.945074 -1.382997 4 8 0 -0.814692 0.222589 -1.278025 5 7 0 -2.097951 2.014386 0.698580 6 7 0 1.549812 -1.063091 0.252815 7 7 0 -1.832682 2.723072 -0.422913 8 7 0 -3.638133 3.568445 0.633391 9 7 0 8.612151 1.019690 -1.665181 10 6 0 -1.509663 -0.228786 -0.144025 11 6 0 -0.881544 -1.592050 0.276927 12 6 0 -1.347336 0.810983 0.992394 13 6 0 -2.997373 -0.431838 -0.467394 14 6 0 -0.813228 -2.562902 -0.906240 15 6 0 0.483072 -1.423734 0.893566 16 6 0 -3.942579 -0.781206 0.494757 17 6 0 -3.470306 -0.266417 -1.769010 18 6 0 2.649742 -0.992356 1.080793 19 6 0 -5.287165 -0.959096 0.221182 20 6 0 -4.810819 -0.435679 -2.096706 21 6 0 -3.181657 2.524963 1.303408 22 6 0 2.404306 -1.311081 2.387669 23 6 0 -5.698476 -0.778908 -1.090276 24 6 0 3.943158 -0.575762 0.505415 25 6 0 -2.782853 3.642505 -0.414581 26 6 0 5.141583 -0.713975 1.215397 27 6 0 3.975162 -0.026238 -0.781534 28 6 0 6.343822 -0.303492 0.662326 29 6 0 5.172800 0.385635 -1.344634 30 6 0 6.363286 0.250381 -0.622605 31 6 0 7.607155 0.675825 -1.200137 32 1 0 -1.539511 -2.010874 1.044091 33 1 0 -0.290326 1.069777 1.080943 34 1 0 -1.705022 0.422720 1.945135 35 1 0 -0.146065 -2.170485 -1.674228 36 1 0 -1.805647 -2.709202 -1.339312 37 1 0 -0.434470 -3.531942 -0.572747 38 1 0 -0.993022 1.173784 -1.371703 39 1 0 -2.753565 -0.004781 -2.537703 40 1 0 -5.985369 -1.226424 1.003857 41 1 0 -5.166834 -0.304933 -3.111211 42 1 0 -3.589792 2.111640 2.214391 43 1 0 3.087507 -1.316031 3.223790 44 1 0 -2.853478 4.391699 -1.189564 45 1 0 5.144377 -1.157910 2.205008 46 1 0 3.046699 0.073332 -1.331473 47 1 0 7.268798 -0.414900 1.216615 48 1 0 5.191309 0.813107 -2.340771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606254 4.266449 6.290062 0.000000 5 N 5.064255 3.476597 6.088339 2.960449 0.000000 6 N 2.560557 5.322813 8.700324 3.096341 4.793303 7 N 5.959202 4.617084 6.404823 2.831949 1.352905 8 N 7.145799 4.666855 5.975206 4.777037 2.188951 9 N 9.352721 12.792163 15.732402 9.468401 11.012859 10 C 3.850642 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126261 6.367304 2.390661 3.829337 12 C 3.656297 2.929385 6.373150 2.405145 1.448424 13 C 5.007411 2.370958 4.132677 2.418573 2.855252 14 C 3.925561 4.156387 6.407276 2.810193 5.017722 15 C 1.747183 4.154108 7.831118 3.018340 4.303530 16 C 5.225516 1.354072 3.587092 3.732832 3.355523 17 C 6.241874 3.614563 3.609674 2.744536 3.629658 18 C 2.536185 6.237506 9.954121 4.363762 5.632688 19 C 6.530945 2.334156 2.342795 4.862819 4.386410 20 C 7.387510 4.108576 2.353183 4.131898 4.601748 21 C 5.927769 3.531201 5.813428 4.191329 1.341984 22 C 1.717087 5.994489 10.133610 5.113845 5.846544 23 C 7.486019 3.589340 1.339051 4.988947 4.895536 24 C 3.984184 7.608516 11.105655 5.143459 6.575803 25 C 7.091309 5.150881 6.302535 4.039185 2.087819 26 C 4.712210 8.711644 12.413313 6.524685 7.753832 27 C 4.967133 8.001361 11.024528 4.821942 6.575530 28 C 6.085795 9.976386 13.509503 7.435459 8.754280 29 C 6.286279 9.360137 12.239944 5.990082 7.726020 30 C 6.763712 10.269449 13.432744 7.207893 8.743557 31 C 8.195601 11.661057 14.692516 8.434394 9.979277 32 H 2.780063 2.385507 6.064977 3.302415 4.078475 33 H 3.339762 3.898903 7.421388 2.560745 2.075090 34 H 3.322117 2.307351 6.397362 3.349850 2.059537 35 H 4.385144 4.997588 6.963329 2.516116 5.191650 36 H 4.794231 3.979477 5.480747 3.095343 5.152741 37 H 3.836541 4.676229 7.098085 3.839074 5.928339 38 H 5.209739 4.580993 6.364575 0.972290 2.492700 39 H 6.446268 4.490478 4.494808 2.323298 3.870451 40 H 6.937737 2.571416 2.606653 5.834597 5.070312 41 H 8.340399 5.191427 2.595570 4.751840 5.414036 42 H 5.801116 3.097582 5.820391 4.844240 2.129021 43 H 2.454607 6.801167 11.090880 6.153117 6.660131 44 H 8.040618 6.154524 6.757728 4.641762 3.128502 45 H 4.447791 8.705705 12.659865 7.039020 8.048858 46 H 4.889545 7.363826 10.092875 3.864644 5.861419 47 H 6.789965 10.845335 14.507986 8.483657 9.690500 48 H 7.106667 9.822352 12.349220 6.127821 7.988369 6 7 8 9 10 6 N 0.000000 7 N 5.121807 0.000000 8 N 6.964965 2.256122 0.000000 9 N 7.608765 10.655480 12.721990 0.000000 10 C 3.195925 2.982547 4.421959 10.311340 0.000000 11 C 2.488347 4.473782 5.861447 10.036095 1.558918 12 C 3.528824 2.427909 3.602809 10.310075 1.548845 13 C 4.646943 3.363323 4.198162 11.761066 1.535929 14 C 3.029323 5.405036 6.924158 10.111811 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504939 4.192106 4.362496 12.865838 2.575323 17 C 5.470288 3.664811 4.528340 12.151157 2.546784 18 C 1.378549 6.013124 7.780645 6.865786 4.402712 19 C 6.837841 5.089860 4.836099 14.165625 3.864744 20 C 6.809663 4.652804 4.986143 13.508531 3.841014 21 C 6.030313 2.199810 1.321419 12.254479 3.531820 22 C 2.312847 6.490442 7.962307 7.771449 4.785394 23 C 7.377150 5.258670 5.110335 14.434664 4.329455 24 C 2.455484 6.715983 8.640996 5.390403 5.502311 25 C 6.431177 1.322214 1.354708 11.759646 4.084251 26 C 3.734871 7.945925 9.785768 4.831994 6.806064 27 C 2.833243 6.435710 8.537331 4.834921 5.525464 28 C 4.871059 8.785957 10.706641 3.509047 7.895126 29 C 4.216242 7.442443 9.574727 3.511966 6.817206 30 C 5.065679 8.563175 10.612043 2.595417 7.902023 31 C 6.467326 9.690501 11.755236 1.159536 9.222260 32 H 3.326910 4.964706 5.975089 10.935296 2.142043 33 H 2.936159 2.715479 4.201363 9.316533 2.161851 34 H 3.957970 3.303872 3.918313 10.946909 2.197092 35 H 2.795678 5.325164 7.103165 9.321139 2.823316 36 H 4.062469 5.509095 6.830697 11.069839 2.769256 37 H 3.273249 6.411135 7.882495 10.185878 3.500098 38 H 3.756151 2.001381 4.092849 9.610890 1.934247 39 H 5.236990 3.572331 4.858626 11.445101 2.706873 40 H 7.574279 5.905845 5.351405 15.008543 4.727035 41 H 7.550153 5.245220 5.600181 13.917832 4.710083 42 H 6.351553 3.227485 2.150391 12.850324 3.920033 43 H 3.354874 7.336284 8.706464 7.738173 5.801574 44 H 7.157106 2.100975 2.148626 11.960657 4.924213 45 H 4.091570 8.405197 10.096578 5.634337 7.117407 46 H 2.458067 5.626274 7.795093 5.655193 4.718235 47 H 5.835740 9.765851 11.626191 3.488179 8.885233 48 H 4.848433 7.527456 9.715789 3.493030 7.128412 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863945 4.489797 17 C 3.555960 3.645977 1.394717 3.616390 4.904884 18 C 3.670941 4.385940 5.882259 4.290347 2.217115 19 C 4.451207 4.387505 2.448527 4.884607 5.827832 20 C 4.733976 4.805457 2.437880 4.682202 6.159809 21 C 4.826383 2.529662 3.451429 6.031448 5.402815 22 C 3.915480 4.530426 6.172730 4.771732 2.436427 23 C 5.072799 5.079143 2.793636 5.204052 6.524030 24 C 4.935869 5.490860 7.009854 5.344596 3.583562 25 C 5.611927 3.472435 4.080328 6.529029 6.168005 26 C 6.158717 6.669430 8.315888 6.586323 4.723247 27 C 5.211497 5.672455 6.991384 5.420230 4.117481 28 C 7.349478 7.778490 9.410136 7.667379 5.971332 29 C 6.572350 6.939366 8.257696 6.687196 5.502446 30 C 7.529361 7.897860 9.386770 7.713454 6.299076 31 C 8.909713 9.219999 10.687369 9.026549 7.716496 32 H 1.094018 2.828865 2.627414 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173569 2.617413 34 H 2.742323 1.089221 2.867182 4.223692 3.050073 35 H 2.163913 4.176491 3.550958 1.090368 2.747183 36 H 2.171226 4.247188 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726995 38 H 3.221839 2.417875 2.722723 3.769854 3.749319 39 H 3.734438 3.886456 2.127910 3.601466 4.925733 40 H 5.168282 5.065817 3.424042 5.673243 6.472389 41 H 5.612474 5.716066 3.422344 5.377193 7.015082 42 H 4.980532 2.865937 3.743288 6.268890 5.552627 43 H 4.951116 5.401032 7.171639 5.816147 3.496374 44 H 6.468723 4.455439 4.879421 7.253232 7.020773 45 H 6.341742 6.891248 8.599826 6.866361 4.849568 46 H 4.559773 5.025139 6.126388 4.693568 3.710011 47 H 8.288351 8.705792 10.403386 8.627837 6.867910 48 H 7.036807 7.339201 8.491993 7.036318 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789945 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487645 4.161114 6.813684 4.212249 4.793781 22 C 6.644308 7.271889 1.367388 7.998518 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888420 7.760681 1.475648 9.242652 9.133607 25 C 4.662733 4.193654 7.295969 5.277357 4.855282 26 C 9.112949 9.125329 2.510953 10.478899 10.492748 27 C 8.055403 7.514506 2.481610 9.363032 8.893300 28 C 10.298851 10.110879 3.780989 11.657799 11.491550 29 C 9.372034 8.678051 3.761301 10.661658 10.045537 30 C 10.417463 9.913671 4.270407 11.743416 11.291779 31 C 11.764011 11.132008 5.706262 13.075038 12.499814 32 H 2.754739 3.832054 4.311445 3.978484 4.800761 33 H 4.136267 4.474362 3.591155 5.461128 5.727015 34 H 2.925695 4.169653 4.659774 4.208702 5.169071 35 H 4.587822 3.832106 4.098130 5.611680 4.994794 36 H 3.412837 2.987128 5.353033 4.197497 3.843646 37 H 4.583987 4.616384 4.323894 5.549641 5.573304 38 H 4.000693 2.892917 4.896593 5.052338 4.206135 39 H 3.348493 1.083079 6.577579 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383808 4.640788 7.060568 4.035266 5.154153 43 H 7.560143 8.308710 2.211072 8.903830 9.563799 44 H 5.548155 4.734372 8.026705 6.045167 5.287501 45 H 9.254168 9.528921 2.741253 10.620365 10.868867 46 H 7.274294 6.540506 2.666888 8.539902 7.911084 47 H 11.240562 11.147392 4.656993 12.607111 12.525799 48 H 9.695873 8.747334 4.628862 10.931730 10.082737 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793711 8.833708 0.000000 24 C 7.811163 2.540008 9.774898 0.000000 25 C 2.087925 7.700470 5.339130 7.992459 0.000000 26 C 8.931673 3.037012 11.082745 1.399785 9.188712 27 C 7.878811 3.763278 9.707787 1.399728 7.698383 28 C 9.957203 4.417220 12.178448 2.421144 10.001341 29 C 9.021407 4.947069 10.936431 2.420534 8.646654 30 C 9.999459 5.212815 12.114631 2.794989 9.757133 31 C 11.228780 6.624937 13.385371 4.230869 10.833769 32 H 4.830911 4.224761 4.834280 5.692924 5.969449 33 H 3.244510 3.825841 6.113912 4.578365 3.881779 34 H 2.647959 4.482018 5.158033 5.913688 4.134851 35 H 6.334695 4.872574 5.753847 4.900585 6.506167 36 H 6.022778 5.793862 4.352261 6.403386 6.492630 37 H 6.910361 4.664220 5.962952 5.391203 7.550669 38 H 3.711068 5.643516 5.102304 5.563305 3.195960 39 H 4.619199 7.250472 3.371472 7.377852 4.220331 40 H 4.692913 8.503455 2.160548 9.962302 5.997878 41 H 5.606969 9.411279 2.142773 9.805371 5.342045 42 H 1.080417 6.904655 4.870589 8.178513 3.147410 43 H 7.598915 1.079762 9.802712 2.944436 8.502115 44 H 3.131663 8.541814 5.902462 8.587368 1.080221 45 H 9.148730 2.750421 11.338871 2.161119 9.630535 46 H 7.193434 4.020110 8.789913 2.144556 6.896619 47 H 10.856441 5.083088 13.175904 3.404638 10.961707 48 H 9.290696 5.885381 11.076356 3.404059 8.677728 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718871 4.781679 6.787712 6.016412 6.916939 34 H 6.978581 6.316707 8.182718 7.624198 8.468801 35 H 6.199240 4.730667 7.145892 5.910390 7.024112 36 H 7.666255 6.397435 8.729710 7.633923 8.718043 37 H 6.498520 5.637235 7.608781 6.883655 7.779328 38 H 6.920267 5.145018 7.755572 6.216050 7.451784 39 H 8.770523 6.954162 9.648412 8.025155 9.319318 40 H 11.140754 10.190204 12.368403 11.516027 12.542552 41 H 11.187060 9.438282 12.113413 10.512170 11.808692 42 H 9.231414 8.412765 10.340138 9.613988 10.515541 43 H 2.935191 4.300479 4.264965 5.302322 5.289531 44 H 9.786355 8.143402 10.491170 8.971830 10.120312 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229747 3.324490 0.000000 34 H 9.832266 2.600318 1.779572 0.000000 35 H 8.272767 3.058828 4.255711 4.717504 0.000000 36 H 10.003931 2.497819 4.736509 4.539455 1.776682 37 H 9.097619 2.479704 4.891962 4.857302 1.774825 38 H 8.616289 4.034446 2.553443 3.474544 3.463090 39 H 10.468851 4.281073 4.507418 4.623638 3.497845 40 H 13.900822 4.514713 6.141009 4.682632 6.493139 41 H 12.953335 5.773582 6.576041 6.170920 5.545568 42 H 11.793735 4.750618 3.640970 2.545055 6.731805 43 H 6.630675 5.161704 4.657643 5.256097 5.930992 44 H 11.101022 6.907146 4.770756 5.186336 7.115283 45 H 4.585071 6.837370 5.980143 7.034216 6.637963 46 H 4.601957 5.569608 4.236553 5.782480 3.917389 47 H 2.672987 8.953390 7.704740 9.042223 8.149800 48 H 2.675109 8.045874 6.467018 8.129008 6.150907 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805639 0.000000 39 H 3.106217 4.656191 2.418281 0.000000 40 H 5.015889 6.213982 6.027255 4.947688 0.000000 41 H 4.496411 6.265193 4.757436 2.498573 4.295687 42 H 6.249200 7.040896 4.525799 5.268862 4.283322 43 H 6.834163 5.632786 6.630871 8.308568 9.340943 44 H 7.179358 8.307597 3.721485 4.599620 6.795818 45 H 7.954341 6.668994 7.476451 9.284422 11.194583 46 H 5.593551 5.068748 4.187118 5.924876 9.419202 47 H 9.702687 8.500477 8.802328 10.710315 13.280692 48 H 7.897276 7.324940 6.270177 7.989289 11.843325 41 42 43 44 45 41 H 0.000000 42 H 6.057138 0.000000 43 H 10.454124 7.573251 0.000000 44 H 5.576980 4.162660 9.346186 0.000000 45 H 11.632318 9.326079 2.300790 10.309557 0.000000 46 H 8.412649 7.795566 4.762606 7.313038 4.292191 47 H 13.167654 11.193209 4.724827 11.460958 2.458078 48 H 10.446756 9.977145 6.318509 8.879763 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781413401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359578038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2291 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 826. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3122 591. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000011 -0.000001458 -0.000000929 2 9 0.000000013 -0.000000997 -0.000000425 3 9 0.000000004 0.000000740 -0.000000371 4 8 -0.000000005 0.000000709 0.000000165 5 7 -0.000000026 -0.000000357 0.000001294 6 7 -0.000000078 -0.000000135 -0.000000491 7 7 -0.000000001 0.000000205 0.000001551 8 7 0.000000063 -0.000000418 0.000002106 9 7 -0.000000027 0.000000910 0.000000515 10 6 -0.000000003 0.000000037 -0.000000031 11 6 -0.000000034 -0.000000077 -0.000000743 12 6 0.000000015 -0.000000576 0.000000527 13 6 0.000000011 0.000000251 -0.000000174 14 6 0.000000021 0.000000440 -0.000001388 15 6 0.000000093 -0.000000532 -0.000000732 16 6 -0.000000050 -0.000000284 -0.000000313 17 6 -0.000000014 0.000000927 -0.000000049 18 6 -0.000000053 -0.000000627 -0.000000596 19 6 0.000000021 -0.000000147 -0.000000404 20 6 -0.000000060 0.000001131 -0.000000109 21 6 -0.000000018 -0.000000796 0.000001475 22 6 0.000000011 -0.000001300 -0.000000611 23 6 -0.000000015 0.000000566 -0.000000291 24 6 0.000000059 -0.000000282 -0.000000288 25 6 -0.000000049 0.000000285 0.000002026 26 6 0.000000095 -0.000000667 -0.000000417 27 6 0.000000014 0.000000478 -0.000000081 28 6 -0.000000016 -0.000000342 -0.000000261 29 6 0.000000077 0.000000723 0.000000257 30 6 0.000000021 0.000000344 0.000000101 31 6 -0.000000120 0.000000620 0.000000371 32 1 0.000000061 -0.000000569 -0.000001055 33 1 0.000000009 -0.000000617 0.000000639 34 1 0.000000030 -0.000001074 0.000000293 35 1 -0.000000043 0.000000899 -0.000001107 36 1 -0.000000019 0.000000708 -0.000001406 37 1 -0.000000005 0.000000289 -0.000001868 38 1 -0.000000041 0.000000717 0.000000696 39 1 0.000000015 0.000001387 0.000000091 40 1 0.000000019 -0.000000561 -0.000000551 41 1 -0.000000043 0.000001679 -0.000000053 42 1 0.000000050 -0.000001197 0.000001219 43 1 0.000000055 -0.000001775 -0.000000676 44 1 -0.000000014 0.000000652 0.000002477 45 1 0.000000031 -0.000001233 -0.000000640 46 1 -0.000000029 0.000000731 0.000000069 47 1 0.000000000 -0.000000696 -0.000000276 48 1 -0.000000039 0.000001287 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000031 Search for a local minimum. Step number 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 25 26 34 64 85 88 108 DE= -1.73D-11 DEPred=-1.52D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00233 0.00243 0.00357 0.00459 Eigenvalues --- 0.00559 0.01026 0.01215 0.01493 0.01582 Eigenvalues --- 0.01641 0.01806 0.01886 0.01978 0.02099 Eigenvalues --- 0.02144 0.02151 0.02167 0.02183 0.02192 Eigenvalues --- 0.02203 0.02208 0.02213 0.02241 0.02272 Eigenvalues --- 0.02276 0.02284 0.02345 0.02381 0.02459 Eigenvalues --- 0.02520 0.02936 0.03148 0.03859 0.04766 Eigenvalues --- 0.04826 0.05086 0.05301 0.05599 0.05677 Eigenvalues --- 0.05685 0.05838 0.06378 0.06787 0.07344 Eigenvalues --- 0.07900 0.08168 0.08366 0.09239 0.12257 Eigenvalues --- 0.13475 0.14433 0.15240 0.15620 0.15699 Eigenvalues --- 0.15899 0.15964 0.15978 0.15992 0.16005 Eigenvalues --- 0.16017 0.16029 0.16096 0.16406 0.16797 Eigenvalues --- 0.17283 0.18864 0.20192 0.21533 0.21901 Eigenvalues --- 0.22450 0.22700 0.22848 0.23431 0.23815 Eigenvalues --- 0.24113 0.24208 0.24551 0.24874 0.25187 Eigenvalues --- 0.25518 0.25840 0.26273 0.27013 0.27247 Eigenvalues --- 0.28432 0.28677 0.29670 0.31256 0.31436 Eigenvalues --- 0.32507 0.33183 0.33563 0.34027 0.34358 Eigenvalues --- 0.34506 0.34612 0.34841 0.34943 0.35285 Eigenvalues --- 0.35368 0.35436 0.35490 0.35530 0.35643 Eigenvalues --- 0.35665 0.35807 0.36110 0.36238 0.36451 Eigenvalues --- 0.36859 0.38142 0.41450 0.41972 0.42284 Eigenvalues --- 0.43032 0.43387 0.44162 0.45769 0.46181 Eigenvalues --- 0.46691 0.46950 0.47410 0.47679 0.47805 Eigenvalues --- 0.47934 0.48861 0.49863 0.50391 0.51233 Eigenvalues --- 0.52698 0.53439 0.55102 0.55943 0.61108 Eigenvalues --- 0.62624 0.64901 1.27459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.90069285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97144488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 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-0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.327092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719730 2.594769 2 9 0 -3.548504 -0.954818 1.778536 3 9 0 -6.994535 -0.945070 -1.382984 4 8 0 -0.814691 0.222566 -1.278035 5 7 0 -2.097935 2.014389 0.698559 6 7 0 1.549806 -1.063093 0.252820 7 7 0 -1.832665 2.723063 -0.422942 8 7 0 -3.638106 3.568457 0.633363 9 7 0 8.612134 1.019739 -1.665164 10 6 0 -1.509661 -0.228795 -0.144029 11 6 0 -0.881548 -1.592058 0.276935 12 6 0 -1.347325 0.810983 0.992381 13 6 0 -2.997373 -0.431842 -0.467392 14 6 0 -0.813239 -2.562922 -0.906222 15 6 0 0.483069 -1.423744 0.893571 16 6 0 -3.942579 -0.781193 0.494764 17 6 0 -3.470307 -0.266436 -1.769010 18 6 0 2.649738 -0.992365 1.080795 19 6 0 -5.287167 -0.959079 0.221193 20 6 0 -4.810820 -0.435695 -2.096702 21 6 0 -3.181634 2.524977 1.303387 22 6 0 2.404308 -1.311104 2.387669 23 6 0 -5.698479 -0.778907 -1.090267 24 6 0 3.943153 -0.575761 0.505418 25 6 0 -2.782831 3.642502 -0.414614 26 6 0 5.141586 -0.714029 1.215374 27 6 0 3.975144 -0.026171 -0.781503 28 6 0 6.343822 -0.303533 0.662306 29 6 0 5.172780 0.385715 -1.344600 30 6 0 6.363274 0.250407 -0.622596 31 6 0 7.607140 0.675864 -1.200124 32 1 0 -1.539517 -2.010871 1.044104 33 1 0 -0.290313 1.069773 1.080924 34 1 0 -1.705010 0.422731 1.945126 35 1 0 -0.146077 -2.170515 -1.674216 36 1 0 -1.805660 -2.709224 -1.339290 37 1 0 -0.434484 -3.531961 -0.572721 38 1 0 -0.993019 1.173760 -1.371723 39 1 0 -2.753564 -0.004814 -2.537707 40 1 0 -5.985371 -1.226393 1.003872 41 1 0 -5.166836 -0.304962 -3.111209 42 1 0 -3.589768 2.111665 2.214375 43 1 0 3.087512 -1.316059 3.223787 44 1 0 -2.853454 4.391691 -1.189602 45 1 0 5.144387 -1.158018 2.204961 46 1 0 3.046674 0.073439 -1.331423 47 1 0 7.268805 -0.414984 1.216575 48 1 0 5.191279 0.813239 -2.340715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441151 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606266 4.266449 6.290061 0.000000 5 N 5.064278 3.476592 6.088342 2.960450 0.000000 6 N 2.560557 5.322809 8.700319 3.096334 4.793286 7 N 5.959225 4.617079 6.404825 2.831950 1.352905 8 N 7.145822 4.666847 5.975215 4.777039 2.188951 9 N 9.352719 12.792148 15.732394 9.468389 11.012815 10 C 3.850653 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367302 2.390661 3.829337 12 C 3.656318 2.929382 6.373152 2.405145 1.448424 13 C 5.007419 2.370958 4.132677 2.418572 2.855254 14 C 3.925550 4.156392 6.407275 2.810194 5.017723 15 C 1.747183 4.154110 7.831117 3.018342 4.303530 16 C 5.225525 1.354072 3.587092 3.732832 3.355521 17 C 6.241880 3.614563 3.609674 2.744535 3.629664 18 C 2.536185 6.237504 9.954118 4.363761 5.632679 19 C 6.530951 2.334156 2.342795 4.862819 4.386410 20 C 7.387514 4.108576 2.353183 4.131897 4.601754 21 C 5.927791 3.531194 5.813435 4.191331 1.341984 22 C 1.717087 5.994494 10.133611 5.113852 5.846554 23 C 7.486024 3.589340 1.339051 4.988946 4.895540 24 C 3.984184 7.608510 11.105650 5.143453 6.575782 25 C 7.091332 5.150875 6.302540 4.039187 2.087819 26 C 4.712210 8.711646 12.413311 6.524686 7.753839 27 C 4.967131 8.001341 11.024520 4.821923 6.575466 28 C 6.085795 9.976384 13.509499 7.435457 8.754275 29 C 6.286277 9.360117 12.239935 5.990063 7.725954 30 C 6.763711 10.269437 13.432738 7.207882 8.743520 31 C 8.195600 11.661043 14.692508 8.434382 9.979235 32 H 2.780061 2.385512 6.064975 3.302415 4.078474 33 H 3.339787 3.898902 7.421390 2.560745 2.075090 34 H 3.322138 2.307349 6.397364 3.349851 2.059537 35 H 4.385137 4.997591 6.963327 2.516116 5.191650 36 H 4.794221 3.979482 5.480746 3.095345 5.152744 37 H 3.836521 4.676236 7.098085 3.839075 5.928340 38 H 5.209758 4.580991 6.364571 0.972290 2.492701 39 H 6.446272 4.490477 4.494808 2.323296 3.870458 40 H 6.937744 2.571416 2.606653 5.834596 5.070310 41 H 8.340402 5.191427 2.595570 4.751839 5.414044 42 H 5.801137 3.097576 5.820400 4.844241 2.129021 43 H 2.454608 6.801173 11.090882 6.153126 6.660145 44 H 8.040641 6.154518 6.757733 4.641764 3.128502 45 H 4.447792 8.705716 12.659864 7.039026 8.048891 46 H 4.889543 7.363798 10.092864 3.864612 5.861323 47 H 6.789965 10.845339 14.507983 8.483658 9.690511 48 H 7.106665 9.822324 12.349209 6.127794 7.988278 6 7 8 9 10 6 N 0.000000 7 N 5.121791 0.000000 8 N 6.964948 2.256122 0.000000 9 N 7.608766 10.655434 12.721933 0.000000 10 C 3.195917 2.982547 4.421961 10.311325 0.000000 11 C 2.488347 4.473782 5.861447 10.036097 1.558918 12 C 3.528807 2.427909 3.602809 10.310041 1.548845 13 C 4.646937 3.363324 4.198165 11.761054 1.535929 14 C 3.029332 5.405038 6.924161 10.111830 2.552272 15 C 1.295592 4.928676 6.478724 8.865632 2.544699 16 C 5.504934 4.192104 4.362495 12.865826 2.575323 17 C 5.470282 3.664816 4.528350 12.151148 2.546784 18 C 1.378549 6.013117 7.780635 6.865786 4.402708 19 C 6.837837 5.089859 4.836100 14.165614 3.864745 20 C 6.809658 4.652809 4.986155 13.508523 3.841014 21 C 6.030295 2.199810 1.321419 12.254428 3.531822 22 C 2.312848 6.490453 7.962316 7.771447 4.785399 23 C 7.377145 5.258672 5.110343 14.434655 4.329455 24 C 2.455485 6.715964 8.640972 5.390402 5.502304 25 C 6.431161 1.322215 1.354708 11.759591 4.084252 26 C 3.734868 7.945933 9.785776 4.831993 6.806064 27 C 2.833248 6.435644 8.537258 4.834920 5.525443 28 C 4.871057 8.785955 10.706635 3.509047 7.895123 29 C 4.216246 7.442373 9.574648 3.511966 6.817185 30 C 5.065680 8.563137 10.611998 2.595417 7.902011 31 C 6.467327 9.690458 11.755184 1.159536 9.222246 32 H 3.326910 4.964705 5.975089 10.935298 2.142043 33 H 2.936139 2.715480 4.201363 9.316494 2.161850 34 H 3.957954 3.303872 3.918313 10.946875 2.197092 35 H 2.795688 5.325164 7.103167 9.321162 2.823316 36 H 4.062476 5.509098 6.830702 11.069859 2.769259 37 H 3.273260 6.411136 7.882497 10.185907 3.500098 38 H 3.756143 2.001382 4.092851 9.610869 1.934247 39 H 5.236983 3.572338 4.858638 11.445092 2.706872 40 H 7.574275 5.905842 5.351403 15.008531 4.727035 41 H 7.550148 5.245227 5.600197 13.917826 4.710083 42 H 6.351536 3.227485 2.150391 12.850274 3.920034 43 H 3.354874 7.336300 8.706477 7.738168 5.801580 44 H 7.157091 2.100975 2.148626 11.960599 4.924214 45 H 4.091562 8.405232 10.096617 5.634337 7.117413 46 H 2.458077 5.626171 7.794987 5.655193 4.718203 47 H 5.835736 9.765865 11.626205 3.488178 8.885234 48 H 4.848440 7.527356 9.715679 3.493030 7.128384 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863948 4.489797 17 C 3.555958 3.645979 1.394717 3.616387 4.904883 18 C 3.670941 4.385932 5.882256 4.290350 2.217115 19 C 4.451207 4.387506 2.448527 4.884609 5.827832 20 C 4.733973 4.805460 2.437880 4.682199 6.159808 21 C 4.826383 2.529662 3.451433 6.031450 5.402814 22 C 3.915480 4.530434 6.172733 4.771727 2.436427 23 C 5.072797 5.079145 2.793636 5.204051 6.524029 24 C 4.935869 5.490842 7.009848 5.344605 3.583562 25 C 5.611928 3.472436 4.080330 6.529032 6.168006 26 C 6.158713 6.669434 8.315887 6.586313 4.723244 27 C 5.211503 5.672405 6.991368 5.420266 4.117484 28 C 7.349475 7.778486 9.410133 7.667375 5.971330 29 C 6.572355 6.939315 8.257680 6.687231 5.502448 30 C 7.529362 7.897831 9.386760 7.713470 6.299076 31 C 8.909714 9.219967 10.687357 9.026567 7.716496 32 H 1.094018 2.828865 2.627413 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173568 2.617412 34 H 2.742321 1.089220 2.867183 4.223691 3.050070 35 H 2.163913 4.176490 3.550957 1.090368 2.747184 36 H 2.171227 4.247190 2.714195 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726993 38 H 3.221840 2.417877 2.722720 3.769855 3.749323 39 H 3.734434 3.886458 2.127910 3.601461 4.925731 40 H 5.168283 5.065818 3.424042 5.673246 6.472390 41 H 5.612470 5.716069 3.422344 5.377188 7.015081 42 H 4.980531 2.865937 3.743292 6.268892 5.552625 43 H 4.951117 5.401043 7.171644 5.816142 3.496374 44 H 6.468724 4.455439 4.879422 7.253235 7.020775 45 H 6.341733 6.891273 8.599829 6.866333 4.849561 46 H 4.559784 5.025064 6.126366 4.693626 3.710017 47 H 8.288346 8.705800 10.403386 8.627824 6.867907 48 H 7.036816 7.339133 8.491972 7.036368 6.134488 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621683 6.789942 0.000000 19 C 1.383619 2.782380 7.983388 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487645 4.161122 6.813674 4.212251 4.793791 22 C 6.644312 7.271892 1.367388 7.998521 8.540141 23 C 2.365483 2.384967 8.628546 1.386205 1.385151 24 C 7.888415 7.760675 1.475648 9.242646 9.133602 25 C 4.662731 4.193663 7.295961 5.277357 4.855291 26 C 9.112949 9.125326 2.510953 10.478899 10.492745 27 C 8.055387 7.514495 2.481610 9.363019 8.893291 28 C 10.298849 10.110875 3.780989 11.657797 11.491546 29 C 9.372017 8.678039 3.761301 10.661644 10.045528 30 C 10.417452 9.913663 4.270407 11.743407 11.291772 31 C 11.764000 11.131999 5.706261 13.075027 12.499806 32 H 2.754740 3.832051 4.311445 3.978484 4.800757 33 H 4.136267 4.474364 3.591144 5.461129 5.727017 34 H 2.925696 4.169655 4.659764 4.208704 5.169073 35 H 4.587823 3.832102 4.098135 5.611680 4.994789 36 H 3.412841 2.987126 5.353036 4.197499 3.843643 37 H 4.583992 4.616381 4.323897 5.549644 5.573302 38 H 4.000690 2.892915 4.896593 5.052335 4.206132 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638623 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383809 4.640796 7.060556 4.035270 5.154163 43 H 7.560148 8.308714 2.211072 8.903834 9.563802 44 H 5.548153 4.734381 8.026699 6.045166 5.287510 45 H 9.254174 9.528920 2.741252 10.620369 10.868864 46 H 7.274271 6.540492 2.666889 8.539884 7.911073 47 H 11.240563 11.147390 4.656992 12.607111 12.525796 48 H 9.695851 8.747320 4.628862 10.931711 10.082726 21 22 23 24 25 21 C 0.000000 22 C 6.862502 0.000000 23 C 4.793718 8.833710 0.000000 24 C 7.811140 2.540007 9.774893 0.000000 25 C 2.087925 7.700481 5.339135 7.992437 0.000000 26 C 8.931679 3.037015 11.082742 1.399785 9.188721 27 C 7.878744 3.763274 9.707777 1.399728 7.698312 28 C 9.957197 4.417221 12.178444 2.421143 10.001337 29 C 9.021336 4.947065 10.936420 2.420534 8.646576 30 C 9.999418 5.212813 12.114623 2.794988 9.757090 31 C 11.228733 6.624935 13.385362 4.230868 10.833719 32 H 4.830910 4.224760 4.834278 5.692924 5.969449 33 H 3.244510 3.825852 6.113913 4.578342 3.881779 34 H 2.647959 4.482023 5.158035 5.913670 4.134851 35 H 6.334696 4.872572 5.753845 4.900596 6.506169 36 H 6.022782 5.793858 4.352261 6.403394 6.492635 37 H 6.910362 4.664210 5.962952 5.391215 7.550672 38 H 3.711069 5.643528 5.102301 5.563297 3.195961 39 H 4.619208 7.250474 3.371472 7.377846 4.220343 40 H 4.692913 8.503458 2.160548 9.962297 5.997875 41 H 5.606981 9.411281 2.142773 9.805366 5.342057 42 H 1.080417 6.904660 4.870598 8.178489 3.147411 43 H 7.598927 1.079762 9.802716 2.944434 8.502130 44 H 3.131663 8.541827 5.902466 8.587347 1.080221 45 H 9.148766 2.750427 11.338871 2.161118 9.630574 46 H 7.193336 4.020104 8.789900 2.144556 6.896512 47 H 10.856453 5.083091 13.175902 3.404637 10.961722 48 H 9.290597 5.885376 11.076343 3.404059 8.677617 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807956 6.138678 8.075135 7.516945 8.387215 33 H 5.718877 4.781616 6.787707 6.016351 6.916905 34 H 6.978584 6.316659 8.182713 7.624150 8.468773 35 H 6.199230 4.730710 7.145890 5.910431 7.024132 36 H 7.666246 6.397468 8.729707 7.633957 8.718059 37 H 6.498506 5.637284 7.608776 6.883705 7.779352 38 H 6.920274 5.144982 7.755573 6.216014 7.451767 39 H 8.770519 6.954152 9.648407 8.025145 9.319310 40 H 11.140755 10.190190 12.368401 11.516012 12.542543 41 H 11.187055 9.438276 12.113408 10.512164 11.808686 42 H 9.231418 8.412701 10.340131 9.613919 10.515500 43 H 2.935197 4.300471 4.264967 5.302314 5.289527 44 H 9.786365 8.143329 10.491167 8.971750 10.120268 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229709 3.324490 0.000000 34 H 9.832234 2.600317 1.779572 0.000000 35 H 8.272788 3.058827 4.255710 4.717503 0.000000 36 H 10.003949 2.497818 4.736510 4.539455 1.776682 37 H 9.097645 2.479704 4.891960 4.857301 1.774825 38 H 8.616269 4.034446 2.553446 3.474545 3.463090 39 H 10.468842 4.281069 4.507419 4.623640 3.497838 40 H 13.900811 4.514714 6.141010 4.682633 6.493141 41 H 12.953329 5.773578 6.576043 6.170923 5.545562 42 H 11.793689 4.750617 3.640969 2.545055 6.731806 43 H 6.630670 5.161703 4.657656 5.256105 5.930989 44 H 11.100969 6.907146 4.770756 5.186336 7.115285 45 H 4.585071 6.837362 5.980174 7.034240 6.637935 46 H 4.601957 5.569616 4.236458 5.782411 3.917460 47 H 2.672986 8.953386 7.704750 9.042229 8.149787 48 H 2.675109 8.045881 6.466937 8.128944 6.150965 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805640 0.000000 39 H 3.106213 4.656186 2.418279 0.000000 40 H 5.015893 6.213987 6.027252 4.947688 0.000000 41 H 4.496407 6.265189 4.757434 2.498574 4.295687 42 H 6.249203 7.040897 4.525800 5.268871 4.283324 43 H 6.834158 5.632775 6.630886 8.308571 9.340946 44 H 7.179364 8.307599 3.721487 4.599632 6.795815 45 H 7.954314 6.668952 7.476471 9.284418 11.194589 46 H 5.593605 5.068826 4.187057 5.924863 9.419183 47 H 9.702674 8.500458 8.802337 10.710311 13.280693 48 H 7.897325 7.325010 6.270125 7.989277 11.843305 41 42 43 44 45 41 H 0.000000 42 H 6.057150 0.000000 43 H 10.454126 7.573261 0.000000 44 H 5.576993 4.162660 9.346202 0.000000 45 H 11.632312 9.326113 2.300808 10.309597 0.000000 46 H 8.412643 7.795474 4.762596 7.312928 4.292191 47 H 13.167649 11.193220 4.724832 11.460975 2.458079 48 H 10.446749 9.977051 6.318499 8.879646 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832794 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0784688906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0362853509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2073. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000001 -0.000001404 -0.000000931 2 9 0.000000011 -0.000000985 -0.000000457 3 9 -0.000000039 0.000000725 -0.000000379 4 8 -0.000000005 0.000000669 0.000000172 5 7 0.000000041 -0.000000532 0.000001241 6 7 0.000000112 -0.000000162 -0.000000576 7 7 0.000000043 0.000000270 0.000001583 8 7 0.000000028 -0.000000330 0.000001999 9 7 -0.000000024 0.000000912 0.000000510 10 6 -0.000000001 0.000000061 0.000000014 11 6 0.000000027 -0.000000137 -0.000000848 12 6 0.000000005 -0.000000579 0.000000485 13 6 -0.000000020 0.000000227 -0.000000191 14 6 -0.000000024 0.000000476 -0.000001344 15 6 -0.000000047 -0.000000451 -0.000000657 16 6 0.000000034 -0.000000310 -0.000000230 17 6 -0.000000026 0.000000981 -0.000000054 18 6 0.000000010 -0.000000577 -0.000000531 19 6 0.000000019 -0.000000137 -0.000000391 20 6 -0.000000027 0.000001118 -0.000000121 21 6 0.000000057 -0.000000690 0.000001396 22 6 0.000000070 -0.000001335 -0.000000685 23 6 0.000000017 0.000000608 -0.000000343 24 6 0.000000012 -0.000000284 -0.000000317 25 6 -0.000000120 0.000000193 0.000002117 26 6 -0.000000003 -0.000000660 -0.000000387 27 6 -0.000000040 0.000000396 0.000000035 28 6 -0.000000019 -0.000000368 -0.000000157 29 6 -0.000000026 0.000000701 0.000000205 30 6 0.000000009 0.000000356 0.000000082 31 6 0.000000006 0.000000648 0.000000330 32 1 -0.000000003 -0.000000592 -0.000001002 33 1 0.000000023 -0.000000598 0.000000636 34 1 0.000000015 -0.000001079 0.000000311 35 1 -0.000000003 0.000000912 -0.000001142 36 1 -0.000000017 0.000000726 -0.000001411 37 1 -0.000000009 0.000000303 -0.000001870 38 1 0.000000011 0.000000750 0.000000754 39 1 -0.000000073 0.000001355 0.000000094 40 1 0.000000006 -0.000000581 -0.000000541 41 1 -0.000000036 0.000001689 -0.000000042 42 1 0.000000002 -0.000001237 0.000001282 43 1 0.000000039 -0.000001771 -0.000000737 44 1 -0.000000021 0.000000619 0.000002506 45 1 0.000000010 -0.000001202 -0.000000628 46 1 -0.000000024 0.000000692 0.000000044 47 1 0.000000027 -0.000000641 -0.000000244 48 1 -0.000000028 0.000001251 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000000700 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 0.000000034 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 25 26 34 64 85 88 109 DE= 1.00D-11 DEPred=-1.33D-11 R=-7.54D-01 Trust test=-7.54D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00176 0.00242 0.00255 0.00371 0.00448 Eigenvalues --- 0.00555 0.01032 0.01202 0.01491 0.01583 Eigenvalues --- 0.01644 0.01804 0.01885 0.01975 0.02099 Eigenvalues --- 0.02143 0.02151 0.02167 0.02182 0.02191 Eigenvalues --- 0.02203 0.02208 0.02213 0.02241 0.02272 Eigenvalues --- 0.02276 0.02284 0.02346 0.02383 0.02462 Eigenvalues --- 0.02520 0.02936 0.03107 0.03863 0.04773 Eigenvalues --- 0.04824 0.05079 0.05309 0.05598 0.05684 Eigenvalues --- 0.05688 0.05831 0.06358 0.06785 0.07319 Eigenvalues --- 0.07909 0.08257 0.08385 0.09230 0.12232 Eigenvalues --- 0.13415 0.14340 0.15240 0.15619 0.15691 Eigenvalues --- 0.15893 0.15962 0.15977 0.15993 0.16005 Eigenvalues --- 0.16015 0.16029 0.16095 0.16401 0.16786 Eigenvalues --- 0.17293 0.18879 0.20150 0.21525 0.21899 Eigenvalues --- 0.22447 0.22694 0.22840 0.23437 0.23801 Eigenvalues --- 0.24113 0.24217 0.24547 0.24874 0.25188 Eigenvalues --- 0.25527 0.25851 0.26273 0.26985 0.27239 Eigenvalues --- 0.28387 0.28695 0.29694 0.31245 0.31432 Eigenvalues --- 0.32490 0.33199 0.33606 0.34031 0.34359 Eigenvalues --- 0.34506 0.34610 0.34840 0.34951 0.35273 Eigenvalues --- 0.35374 0.35447 0.35488 0.35531 0.35643 Eigenvalues --- 0.35662 0.35804 0.36115 0.36246 0.36380 Eigenvalues --- 0.36870 0.38182 0.41474 0.41948 0.42307 Eigenvalues --- 0.43036 0.43332 0.44145 0.45713 0.46173 Eigenvalues --- 0.46692 0.46901 0.47403 0.47635 0.47763 Eigenvalues --- 0.47918 0.48786 0.49874 0.50352 0.51240 Eigenvalues --- 0.52661 0.53416 0.55070 0.55945 0.61112 Eigenvalues --- 0.62544 0.64979 1.27451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.23596206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76333542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 0.00000 0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 0.00000 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0.00000 0.00000 3.13915 D30 -0.90220 -0.00000 0.00000 -0.00000 -0.00000 -0.90220 D31 1.26400 -0.00000 0.00000 -0.00000 -0.00000 1.26400 D32 -2.97265 -0.00000 0.00000 -0.00000 -0.00000 -2.97265 D33 -2.97260 -0.00000 0.00000 -0.00000 -0.00000 -2.97260 D34 -0.80639 0.00000 0.00000 -0.00000 -0.00000 -0.80640 D35 1.24014 -0.00000 0.00000 -0.00000 -0.00000 1.24014 D36 1.19359 0.00000 0.00000 -0.00000 -0.00000 1.19358 D37 -2.92340 0.00000 0.00000 -0.00000 -0.00000 -2.92340 D38 -0.87687 -0.00000 0.00000 -0.00000 -0.00000 -0.87687 D39 1.23723 0.00000 0.00000 0.00000 0.00000 1.23723 D40 -0.84653 0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 -0.00000 -0.00000 -2.99179 D43 1.20763 0.00000 0.00000 0.00000 0.00000 1.20763 D44 -0.89840 -0.00000 0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96694 -0.00000 0.00000 0.00000 0.00000 -2.96694 D47 1.21022 -0.00000 0.00000 0.00000 0.00000 1.21022 D48 -3.05756 0.00000 0.00000 -0.00000 -0.00000 -3.05756 D49 0.08104 -0.00000 0.00000 -0.00000 -0.00000 0.08103 D50 1.16396 -0.00000 0.00000 -0.00000 -0.00000 1.16396 D51 -1.98062 -0.00000 0.00000 -0.00000 -0.00000 -1.98063 D52 -0.95431 0.00000 0.00000 -0.00000 -0.00000 -0.95432 D53 2.18429 0.00000 0.00000 -0.00001 -0.00001 2.18428 D54 1.11753 -0.00000 0.00000 0.00000 0.00000 1.11753 D55 -0.98368 -0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07386 -0.00000 0.00000 0.00000 0.00000 -3.07385 D57 -1.06752 0.00000 0.00000 0.00000 0.00000 -1.06752 D58 3.11445 0.00000 0.00000 0.00000 0.00000 3.11446 D59 1.02427 0.00000 0.00000 0.00000 0.00000 1.02428 D60 -3.12309 -0.00000 0.00000 0.00000 0.00000 -3.12309 D61 1.05889 -0.00000 0.00000 0.00000 0.00000 1.05889 D62 -1.03129 -0.00000 0.00000 0.00000 0.00000 -1.03129 D63 1.92800 -0.00000 0.00000 -0.00003 -0.00003 1.92797 D64 -1.21764 -0.00000 0.00000 -0.00002 -0.00002 -1.21766 D65 -2.17880 -0.00000 0.00000 -0.00003 -0.00003 -2.17883 D66 0.95875 -0.00000 0.00000 -0.00003 -0.00003 0.95872 D67 -0.10686 -0.00000 0.00000 -0.00003 -0.00003 -0.10689 D68 3.03068 -0.00000 0.00000 -0.00002 -0.00002 3.03066 D69 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D70 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D71 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D74 0.01367 0.00000 0.00000 0.00000 0.00000 0.01367 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D77 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D78 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 -3.12280 -0.00000 0.00000 -0.00001 -0.00001 -3.12281 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D89 -2.93448 -0.00000 0.00000 -0.00006 -0.00006 -2.93454 D90 0.20899 -0.00000 0.00000 -0.00006 -0.00006 0.20894 D91 0.22287 -0.00000 0.00000 -0.00006 -0.00006 0.22280 D92 -2.91684 -0.00000 0.00000 -0.00006 -0.00006 -2.91690 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 0.00000 0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 0.00000 -0.00001 -0.00001 0.02638 D103 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 0.00000 -0.00001 -0.00001 -3.11710 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D106 -0.00902 -0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.367793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719696 2.594767 2 9 0 -3.548504 -0.954852 1.778524 3 9 0 -6.994531 -0.945074 -1.383001 4 8 0 -0.814692 0.222595 -1.278023 5 7 0 -2.097956 2.014385 0.698586 6 7 0 1.549814 -1.063090 0.252813 7 7 0 -1.832687 2.723074 -0.422905 8 7 0 -3.638139 3.568442 0.633401 9 7 0 8.612155 1.019677 -1.665185 10 6 0 -1.509664 -0.228784 -0.144025 11 6 0 -0.881543 -1.592048 0.276924 12 6 0 -1.347338 0.810982 0.992398 13 6 0 -2.997373 -0.431836 -0.467394 14 6 0 -0.813226 -2.562897 -0.906245 15 6 0 0.483072 -1.423732 0.893564 16 6 0 -3.942579 -0.781209 0.494755 17 6 0 -3.470306 -0.266412 -1.769010 18 6 0 2.649742 -0.992353 1.080793 19 6 0 -5.287165 -0.959099 0.221178 20 6 0 -4.810818 -0.435674 -2.096707 21 6 0 -3.181661 2.524958 1.303415 22 6 0 2.404305 -1.311075 2.387669 23 6 0 -5.698476 -0.778908 -1.090279 24 6 0 3.943160 -0.575762 0.505415 25 6 0 -2.782860 3.642505 -0.414571 26 6 0 5.141582 -0.713958 1.215404 27 6 0 3.975167 -0.026258 -0.781543 28 6 0 6.343821 -0.303478 0.662332 29 6 0 5.172806 0.385611 -1.344644 30 6 0 6.363289 0.250374 -0.622608 31 6 0 7.607159 0.675815 -1.200141 32 1 0 -1.539509 -2.010875 1.044088 33 1 0 -0.290329 1.069778 1.080947 34 1 0 -1.705024 0.422716 1.945137 35 1 0 -0.146063 -2.170478 -1.674232 36 1 0 -1.805644 -2.709198 -1.339318 37 1 0 -0.434467 -3.531938 -0.572754 38 1 0 -0.993023 1.173790 -1.371698 39 1 0 -2.753565 -0.004773 -2.537703 40 1 0 -5.985369 -1.226431 1.003852 41 1 0 -5.166833 -0.304926 -3.111213 42 1 0 -3.589796 2.111633 2.214398 43 1 0 3.087505 -1.316025 3.223791 44 1 0 -2.853486 4.391701 -1.189551 45 1 0 5.144373 -1.157875 2.205022 46 1 0 3.046706 0.073299 -1.331488 47 1 0 7.268795 -0.414872 1.216627 48 1 0 5.191317 0.813067 -2.340789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441137 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606252 4.266449 6.290062 0.000000 5 N 5.064249 3.476597 6.088338 2.960449 0.000000 6 N 2.560556 5.322814 8.700324 3.096342 4.793307 7 N 5.959196 4.617084 6.404821 2.831949 1.352905 8 N 7.145792 4.666854 5.975205 4.777037 2.188951 9 N 9.352721 12.792167 15.732404 9.468405 11.012871 10 C 3.850639 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367304 2.390661 3.829337 12 C 3.656291 2.929385 6.373150 2.405144 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855252 14 C 3.925563 4.156386 6.407276 2.810194 5.017722 15 C 1.747183 4.154108 7.831119 3.018339 4.303530 16 C 5.225514 1.354072 3.587092 3.732832 3.355522 17 C 6.241873 3.614563 3.609674 2.744536 3.629657 18 C 2.536185 6.237507 9.954121 4.363762 5.632689 19 C 6.530943 2.334156 2.342795 4.862820 4.386409 20 C 7.387509 4.108576 2.353183 4.131898 4.601747 21 C 5.927762 3.531201 5.813427 4.191329 1.341984 22 C 1.717087 5.994488 10.133609 5.113843 5.846541 23 C 7.486018 3.589340 1.339051 4.988947 4.895536 24 C 3.984184 7.608518 11.105656 5.143460 6.575808 25 C 7.091302 5.150880 6.302532 4.039185 2.087819 26 C 4.712210 8.711643 12.413314 6.524685 7.753828 27 C 4.967134 8.001366 11.024530 4.821947 6.575548 28 C 6.085796 9.976386 13.509503 7.435459 8.754279 29 C 6.286279 9.360143 12.239947 5.990088 7.726038 30 C 6.763713 10.269453 13.432746 7.207896 8.743566 31 C 8.195602 11.661061 14.692518 8.434397 9.979288 32 H 2.780063 2.385506 6.064978 3.302415 4.078474 33 H 3.339756 3.898903 7.421388 2.560745 2.075090 34 H 3.322111 2.307352 6.397362 3.349850 2.059537 35 H 4.385146 4.997587 6.963329 2.516117 5.191650 36 H 4.794233 3.979475 5.480747 3.095344 5.152740 37 H 3.836546 4.676228 7.098085 3.839075 5.928339 38 H 5.209735 4.580993 6.364575 0.972290 2.492700 39 H 6.446267 4.490478 4.494808 2.323298 3.870451 40 H 6.937736 2.571416 2.606653 5.834597 5.070311 41 H 8.340398 5.191427 2.595570 4.751840 5.414035 42 H 5.801109 3.097583 5.820391 4.844240 2.129021 43 H 2.454607 6.801166 11.090879 6.153115 6.660127 44 H 8.040612 6.154523 6.757725 4.641762 3.128502 45 H 4.447791 8.705701 12.659866 7.039017 8.048845 46 H 4.889546 7.363835 10.092877 3.864653 5.861446 47 H 6.789965 10.845334 14.507986 8.483656 9.690494 48 H 7.106668 9.822360 12.349223 6.127828 7.988395 6 7 8 9 10 6 N 0.000000 7 N 5.121811 0.000000 8 N 6.964969 2.256122 0.000000 9 N 7.608765 10.655494 12.722005 0.000000 10 C 3.195927 2.982547 4.421959 10.311343 0.000000 11 C 2.488347 4.473781 5.861447 10.036094 1.558918 12 C 3.528827 2.427909 3.602809 10.310083 1.548844 13 C 4.646944 3.363322 4.198161 11.761069 1.535929 14 C 3.029322 5.405036 6.924158 10.111806 2.552272 15 C 1.295592 4.928674 6.478724 8.865632 2.544698 16 C 5.504940 4.192105 4.362495 12.865841 2.575323 17 C 5.470290 3.664809 4.528339 12.151159 2.546785 18 C 1.378549 6.013126 7.780647 6.865787 4.402712 19 C 6.837842 5.089859 4.836097 14.165628 3.864744 20 C 6.809664 4.652802 4.986142 13.508533 3.841014 21 C 6.030316 2.199810 1.321419 12.254492 3.531820 22 C 2.312847 6.490438 7.962303 7.771450 4.785392 23 C 7.377151 5.258668 5.110333 14.434666 4.329455 24 C 2.455484 6.715989 8.641001 5.390403 5.502313 25 C 6.431181 1.322215 1.354708 11.759661 4.084250 26 C 3.734872 7.945921 9.785764 4.831994 6.806064 27 C 2.833241 6.435730 8.537352 4.834921 5.525470 28 C 4.871060 8.785957 10.706640 3.509047 7.895126 29 C 4.216240 7.442464 9.574750 3.511966 6.817211 30 C 5.065679 8.563186 10.612055 2.595417 7.902027 31 C 6.467326 9.690514 11.755250 1.159536 9.222263 32 H 3.326909 4.964705 5.975088 10.935296 2.142043 33 H 2.936163 2.715479 4.201363 9.316543 2.161850 34 H 3.957973 3.303872 3.918313 10.946916 2.197092 35 H 2.795676 5.325164 7.103166 9.321134 2.823317 36 H 4.062468 5.509095 6.830696 11.069835 2.769257 37 H 3.273246 6.411135 7.882495 10.185872 3.500098 38 H 3.756153 2.001381 4.092850 9.610896 1.934247 39 H 5.236991 3.572329 4.858625 11.445102 2.706873 40 H 7.574280 5.905844 5.351404 15.008546 4.727034 41 H 7.550154 5.245218 5.600180 13.917833 4.710083 42 H 6.351556 3.227485 2.150391 12.850336 3.920033 43 H 3.354874 7.336280 8.706459 7.738175 5.801572 44 H 7.157110 2.100975 2.148626 11.960673 4.924212 45 H 4.091572 8.405185 10.096563 5.634337 7.117404 46 H 2.458064 5.626305 7.795124 5.655193 4.718244 47 H 5.835741 9.765846 11.626184 3.488179 8.885232 48 H 4.848431 7.527485 9.715822 3.493030 7.128420 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863944 4.489797 17 C 3.555961 3.645976 1.394717 3.616391 4.904884 18 C 3.670942 4.385941 5.882259 4.290347 2.217115 19 C 4.451207 4.387505 2.448527 4.884607 5.827832 20 C 4.733976 4.805457 2.437880 4.682203 6.159809 21 C 4.826383 2.529662 3.451429 6.031448 5.402814 22 C 3.915480 4.530423 6.172728 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204052 6.524030 24 C 4.935869 5.490863 7.009855 5.344595 3.583562 25 C 5.611927 3.472435 4.080326 6.529029 6.168005 26 C 6.158718 6.669427 8.315888 6.586327 4.723248 27 C 5.211495 5.672469 6.991388 5.420221 4.117480 28 C 7.349479 7.778490 9.410137 7.667381 5.971333 29 C 6.572348 6.939380 8.257700 6.687187 5.502445 30 C 7.529360 7.897867 9.386773 7.713450 6.299076 31 C 8.909713 9.220006 10.687371 9.026545 7.716496 32 H 1.094018 2.828865 2.627414 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173570 2.617413 34 H 2.742322 1.089221 2.867182 4.223692 3.050072 35 H 2.163913 4.176491 3.550958 1.090368 2.747183 36 H 2.171226 4.247188 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726995 38 H 3.221839 2.417875 2.722723 3.769855 3.749318 39 H 3.734439 3.886456 2.127910 3.601468 4.925734 40 H 5.168282 5.065818 3.424042 5.673242 6.472389 41 H 5.612474 5.716066 3.422344 5.377194 7.015083 42 H 4.980531 2.865937 3.743288 6.268890 5.552627 43 H 4.951116 5.401028 7.171637 5.816149 3.496374 44 H 6.468723 4.455439 4.879419 7.253232 7.020773 45 H 6.341745 6.891239 8.599824 6.866371 4.849570 46 H 4.559770 5.025161 6.126394 4.693552 3.710009 47 H 8.288353 8.705788 10.403385 8.627842 6.867911 48 H 7.036805 7.339220 8.491998 7.036305 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789945 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487645 4.161113 6.813685 4.212249 4.793780 22 C 6.644307 7.271888 1.367388 7.998517 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888422 7.760682 1.475648 9.242653 9.133608 25 C 4.662732 4.193652 7.295971 5.277355 4.855279 26 C 9.112949 9.125329 2.510954 10.478899 10.492749 27 C 8.055408 7.514509 2.481610 9.363036 8.893302 28 C 10.298851 10.110880 3.780989 11.657800 11.491551 29 C 9.372038 8.678053 3.761301 10.661662 10.045539 30 C 10.417465 9.913673 4.270407 11.743419 11.291780 31 C 11.764014 11.132009 5.706262 13.075040 12.499815 32 H 2.754739 3.832055 4.311445 3.978484 4.800761 33 H 4.136267 4.474362 3.591156 5.461128 5.727014 34 H 2.925696 4.169653 4.659775 4.208703 5.169071 35 H 4.587822 3.832107 4.098129 5.611680 4.994794 36 H 3.412836 2.987129 5.353033 4.197496 3.843646 37 H 4.583987 4.616385 4.323894 5.549640 5.573305 38 H 4.000693 2.892918 4.896593 5.052339 4.206135 39 H 3.348493 1.083079 6.577579 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163606 8.896309 3.398124 1.083080 42 H 3.383808 4.640788 7.060568 4.035267 5.154153 43 H 7.560142 8.308708 2.211072 8.903829 9.563797 44 H 5.548154 4.734370 8.026707 6.045165 5.287498 45 H 9.254166 9.528921 2.741254 10.620364 10.868868 46 H 7.274300 6.540510 2.666888 8.539907 7.911086 47 H 11.240561 11.147393 4.656993 12.607110 12.525800 48 H 9.695879 8.747338 4.628862 10.931735 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862491 0.000000 23 C 4.793710 8.833707 0.000000 24 C 7.811168 2.540008 9.774899 0.000000 25 C 2.087925 7.700467 5.339128 7.992465 0.000000 26 C 8.931668 3.037011 11.082745 1.399785 9.188708 27 C 7.878829 3.763279 9.707789 1.399728 7.698404 28 C 9.957202 4.417220 12.178448 2.421144 10.001341 29 C 9.021427 4.947071 10.936433 2.420534 8.646677 30 C 9.999469 5.212816 12.114632 2.794989 9.757145 31 C 11.228792 6.624938 13.385373 4.230869 10.833783 32 H 4.830910 4.224761 4.834280 5.692924 5.969448 33 H 3.244510 3.825838 6.113912 4.578369 3.881779 34 H 2.647959 4.482014 5.158033 5.913691 4.134851 35 H 6.334695 4.872575 5.753847 4.900584 6.506168 36 H 6.022778 5.793863 4.352261 6.403385 6.492629 37 H 6.910361 4.664222 5.962952 5.391201 7.550669 38 H 3.711068 5.643512 5.102305 5.563307 3.195960 39 H 4.619198 7.250471 3.371472 7.377853 4.220330 40 H 4.692913 8.503455 2.160548 9.962303 5.997876 41 H 5.606968 9.411279 2.142773 9.805371 5.342042 42 H 1.080417 6.904651 4.870589 8.178517 3.147410 43 H 7.598910 1.079762 9.802711 2.944436 8.502111 44 H 3.131663 8.541811 5.902459 8.587374 1.080221 45 H 9.148716 2.750419 11.338871 2.161119 9.630522 46 H 7.193462 4.020112 8.789917 2.144556 6.896652 47 H 10.856435 5.083088 13.175904 3.404638 10.961701 48 H 9.290724 5.885383 11.076360 3.404059 8.677761 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807960 6.138672 8.075137 7.516938 8.387213 33 H 5.718867 4.781696 6.787711 6.016429 6.916947 34 H 6.978578 6.316719 8.182717 7.624211 8.468807 35 H 6.199244 4.730656 7.145895 5.910379 7.024109 36 H 7.666260 6.397426 8.729713 7.633914 8.718040 37 H 6.498526 5.637221 7.608784 6.883642 7.779323 38 H 6.920264 5.145028 7.755571 6.216060 7.451789 39 H 8.770524 6.954164 9.648413 8.025157 9.319319 40 H 11.140754 10.190207 12.368404 11.516031 12.542555 41 H 11.187060 9.438283 12.113414 10.512171 11.808693 42 H 9.231409 8.412783 10.340137 9.614007 10.515550 43 H 2.935189 4.300482 4.264965 5.302325 5.289533 44 H 9.786351 8.143423 10.491170 8.971855 10.120324 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229756 3.324490 0.000000 34 H 9.832273 2.600317 1.779572 0.000000 35 H 8.272762 3.058828 4.255711 4.717504 0.000000 36 H 10.003927 2.497820 4.736509 4.539455 1.776682 37 H 9.097612 2.479704 4.891962 4.857302 1.774825 38 H 8.616295 4.034446 2.553441 3.474543 3.463091 39 H 10.468852 4.281074 4.507418 4.623639 3.497846 40 H 13.900825 4.514713 6.141010 4.682633 6.493139 41 H 12.953336 5.773583 6.576040 6.170920 5.545568 42 H 11.793746 4.750618 3.640969 2.545055 6.731806 43 H 6.630677 5.161703 4.657639 5.256093 5.930993 44 H 11.101037 6.907145 4.770756 5.186336 7.115283 45 H 4.585070 6.837372 5.980131 7.034206 6.637973 46 H 4.601957 5.569605 4.236580 5.782499 3.917369 47 H 2.672987 8.953391 7.704735 9.042218 8.149806 48 H 2.675109 8.045872 6.467041 8.129025 6.150891 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805640 0.000000 39 H 3.106218 4.656193 2.418282 0.000000 40 H 5.015888 6.213981 6.027256 4.947688 0.000000 41 H 4.496412 6.265195 4.757437 2.498573 4.295687 42 H 6.249199 7.040895 4.525799 5.268862 4.283323 43 H 6.834164 5.632789 6.630867 8.308567 9.340942 44 H 7.179357 8.307596 3.721485 4.599618 6.795816 45 H 7.954350 6.669009 7.476444 9.284423 11.194582 46 H 5.593536 5.068725 4.187135 5.924878 9.419208 47 H 9.702692 8.500484 8.802324 10.710316 13.280691 48 H 7.897263 7.324921 6.270193 7.989292 11.843330 41 42 43 44 45 41 H 0.000000 42 H 6.057138 0.000000 43 H 10.454123 7.573247 0.000000 44 H 5.576976 4.162660 9.346181 0.000000 45 H 11.632319 9.326065 2.300784 10.309544 0.000000 46 H 8.412650 7.795593 4.762610 7.313071 4.292191 47 H 13.167654 11.193202 4.724825 11.460952 2.458078 48 H 10.446757 9.977171 6.318513 8.879799 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832804 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0780905997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359070635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2272 1742. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2832 1657. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000030 -0.000001463 -0.000000906 2 9 0.000000018 -0.000001001 -0.000000406 3 9 -0.000000009 0.000000739 -0.000000367 4 8 0.000000022 0.000000656 0.000000162 5 7 -0.000000054 -0.000000227 0.000001279 6 7 -0.000000064 -0.000000124 -0.000000505 7 7 -0.000000011 0.000000215 0.000001504 8 7 0.000000101 -0.000000436 0.000002108 9 7 -0.000000016 0.000000907 0.000000504 10 6 -0.000000013 0.000000026 -0.000000065 11 6 -0.000000023 -0.000000160 -0.000000773 12 6 0.000000027 -0.000000532 0.000000548 13 6 0.000000012 0.000000244 -0.000000193 14 6 0.000000006 0.000000480 -0.000001347 15 6 0.000000089 -0.000000535 -0.000000753 16 6 -0.000000042 -0.000000295 -0.000000336 17 6 -0.000000003 0.000000922 -0.000000043 18 6 -0.000000043 -0.000000648 -0.000000577 19 6 -0.000000006 -0.000000140 -0.000000414 20 6 -0.000000057 0.000001130 -0.000000114 21 6 -0.000000077 -0.000000838 0.000001529 22 6 0.000000021 -0.000001290 -0.000000637 23 6 0.000000000 0.000000565 -0.000000287 24 6 0.000000016 -0.000000282 -0.000000305 25 6 -0.000000010 0.000000267 0.000002035 26 6 0.000000089 -0.000000682 -0.000000409 27 6 0.000000025 0.000000477 -0.000000081 28 6 0.000000010 -0.000000347 -0.000000264 29 6 0.000000051 0.000000744 0.000000264 30 6 0.000000001 0.000000335 0.000000112 31 6 -0.000000130 0.000000625 0.000000379 32 1 0.000000035 -0.000000589 -0.000001046 33 1 0.000000019 -0.000000609 0.000000659 34 1 0.000000026 -0.000001071 0.000000303 35 1 -0.000000034 0.000000901 -0.000001118 36 1 -0.000000009 0.000000718 -0.000001394 37 1 -0.000000002 0.000000303 -0.000001869 38 1 -0.000000067 0.000000734 0.000000670 39 1 0.000000015 0.000001388 0.000000098 40 1 0.000000017 -0.000000561 -0.000000540 41 1 -0.000000039 0.000001676 -0.000000050 42 1 0.000000047 -0.000001198 0.000001223 43 1 0.000000055 -0.000001772 -0.000000666 44 1 -0.000000008 0.000000651 0.000002477 45 1 0.000000038 -0.000001237 -0.000000646 46 1 -0.000000011 0.000000741 0.000000073 47 1 0.000000000 -0.000000704 -0.000000275 48 1 -0.000000040 0.000001294 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000042 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 25 26 34 64 72 85 88 110 DE= -2.14D-11 DEPred=-2.37D-11 R= 9.03D-01 Trust test= 9.03D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00205 0.00218 0.00275 0.00380 0.00470 Eigenvalues --- 0.00571 0.01022 0.01165 0.01482 0.01556 Eigenvalues --- 0.01662 0.01813 0.01895 0.01976 0.02096 Eigenvalues --- 0.02135 0.02151 0.02164 0.02180 0.02188 Eigenvalues --- 0.02203 0.02208 0.02214 0.02241 0.02273 Eigenvalues --- 0.02276 0.02284 0.02338 0.02389 0.02447 Eigenvalues --- 0.02516 0.02899 0.03060 0.03865 0.04796 Eigenvalues --- 0.04829 0.05101 0.05331 0.05590 0.05684 Eigenvalues --- 0.05726 0.05887 0.06390 0.06744 0.07465 Eigenvalues --- 0.08028 0.08253 0.08440 0.09216 0.12262 Eigenvalues --- 0.13197 0.14313 0.15216 0.15610 0.15667 Eigenvalues --- 0.15881 0.15953 0.15977 0.15993 0.16004 Eigenvalues --- 0.16014 0.16028 0.16099 0.16379 0.16666 Eigenvalues --- 0.17280 0.18771 0.20110 0.21357 0.21901 Eigenvalues --- 0.22460 0.22707 0.22829 0.23404 0.23736 Eigenvalues --- 0.24097 0.24222 0.24548 0.24863 0.25212 Eigenvalues --- 0.25528 0.25853 0.26272 0.26819 0.27187 Eigenvalues --- 0.28205 0.28602 0.29664 0.31198 0.31400 Eigenvalues --- 0.32466 0.33224 0.33486 0.34032 0.34351 Eigenvalues --- 0.34513 0.34616 0.34840 0.34915 0.35019 Eigenvalues --- 0.35348 0.35427 0.35489 0.35519 0.35629 Eigenvalues --- 0.35647 0.35698 0.36025 0.36185 0.36347 Eigenvalues --- 0.37040 0.38410 0.41363 0.41745 0.42342 Eigenvalues --- 0.43015 0.43456 0.44106 0.45766 0.46186 Eigenvalues --- 0.46430 0.46685 0.47215 0.47490 0.47861 Eigenvalues --- 0.47878 0.48835 0.49697 0.50390 0.51204 Eigenvalues --- 0.52656 0.53422 0.54962 0.55974 0.61209 Eigenvalues --- 0.62245 0.64761 1.27471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.09040550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04953025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 -0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07105 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24924 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 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 0.000347 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.623131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719737 2.594766 2 9 0 -3.548498 -0.954816 1.778538 3 9 0 -6.994541 -0.945061 -1.382970 4 8 0 -0.814693 0.222558 -1.278042 5 7 0 -2.097927 2.014388 0.698553 6 7 0 1.549805 -1.063096 0.252818 7 7 0 -1.832660 2.723059 -0.422950 8 7 0 -3.638097 3.568458 0.633357 9 7 0 8.612131 1.019754 -1.665155 10 6 0 -1.509661 -0.228799 -0.144033 11 6 0 -0.881549 -1.592063 0.276931 12 6 0 -1.347320 0.810981 0.992375 13 6 0 -2.997374 -0.431844 -0.467392 14 6 0 -0.813239 -2.562926 -0.906227 15 6 0 0.483068 -1.423750 0.893568 16 6 0 -3.942578 -0.781191 0.494768 17 6 0 -3.470311 -0.266438 -1.769008 18 6 0 2.649737 -0.992368 1.080794 19 6 0 -5.287167 -0.959074 0.221201 20 6 0 -4.810826 -0.435693 -2.096696 21 6 0 -3.181625 2.524979 1.303382 22 6 0 2.404306 -1.311109 2.387667 23 6 0 -5.698482 -0.778901 -1.090257 24 6 0 3.943150 -0.575761 0.505420 25 6 0 -2.782824 3.642499 -0.414621 26 6 0 5.141583 -0.714030 1.215376 27 6 0 3.975142 -0.026166 -0.781500 28 6 0 6.343819 -0.303531 0.662310 29 6 0 5.172777 0.385724 -1.344594 30 6 0 6.363272 0.250414 -0.622590 31 6 0 7.607138 0.675875 -1.200116 32 1 0 -1.539518 -2.010876 1.044100 33 1 0 -0.290307 1.069767 1.080915 34 1 0 -1.705004 0.422730 1.945121 35 1 0 -0.146072 -2.170522 -1.674217 36 1 0 -1.805659 -2.709223 -1.339299 37 1 0 -0.434491 -3.531967 -0.572724 38 1 0 -0.993019 1.173753 -1.371730 39 1 0 -2.753570 -0.004818 -2.537707 40 1 0 -5.985369 -1.226385 1.003883 41 1 0 -5.166845 -0.304960 -3.111201 42 1 0 -3.589757 2.111670 2.214373 43 1 0 3.087510 -1.316064 3.223786 44 1 0 -2.853448 4.391687 -1.189611 45 1 0 5.144385 -1.158023 2.204960 46 1 0 3.046672 0.073444 -1.331420 47 1 0 7.268802 -0.414983 1.216579 48 1 0 5.191277 0.813251 -2.340708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606269 4.266448 6.290060 0.000000 5 N 5.064278 3.476592 6.088341 2.960451 0.000000 6 N 2.560557 5.322804 8.700321 3.096336 4.793281 7 N 5.959226 4.617079 6.404823 2.831950 1.352905 8 N 7.145821 4.666848 5.975211 4.777039 2.188951 9 N 9.352719 12.792140 15.732397 9.468389 11.012800 10 C 3.850654 2.894864 5.668501 1.404521 2.467366 11 C 2.837048 3.126264 6.367303 2.390661 3.829338 12 C 3.656318 2.929381 6.373151 2.405146 1.448424 13 C 5.007417 2.370958 4.132677 2.418572 2.855255 14 C 3.925550 4.156396 6.407282 2.810191 5.017723 15 C 1.747182 4.154106 7.831117 3.018344 4.303528 16 C 5.225520 1.354072 3.587092 3.732832 3.355522 17 C 6.241879 3.614563 3.609674 2.744535 3.629664 18 C 2.536185 6.237497 9.954118 4.363763 5.632673 19 C 6.530946 2.334156 2.342795 4.862819 4.386409 20 C 7.387512 4.108576 2.353183 4.131896 4.601753 21 C 5.927790 3.531195 5.813432 4.191330 1.341984 22 C 1.717087 5.994486 10.133609 5.113856 5.846550 23 C 7.486020 3.589341 1.339051 4.988946 4.895539 24 C 3.984184 7.608503 11.105651 5.143455 6.575773 25 C 7.091333 5.150875 6.302537 4.039187 2.087819 26 C 4.712210 8.711639 12.413311 6.524688 7.753830 27 C 4.967131 8.001335 11.024522 4.821923 6.575454 28 C 6.085795 9.976377 13.509500 7.435458 8.754265 29 C 6.286276 9.360110 12.239938 5.990063 7.725940 30 C 6.763710 10.269430 13.432740 7.207883 8.743507 31 C 8.195600 11.661036 14.692511 8.434382 9.979221 32 H 2.780061 2.385512 6.064973 3.302415 4.078477 33 H 3.339789 3.898900 7.421388 2.560746 2.075090 34 H 3.322136 2.307348 6.397362 3.349851 2.059537 35 H 4.385134 4.997596 6.963340 2.516117 5.191651 36 H 4.794223 3.979490 5.480754 3.095336 5.152743 37 H 3.836523 4.676237 7.098087 3.839074 5.928340 38 H 5.209760 4.580990 6.364571 0.972290 2.492702 39 H 6.446273 4.490477 4.494809 2.323295 3.870457 40 H 6.937738 2.571416 2.606653 5.834596 5.070310 41 H 8.340401 5.191427 2.595570 4.751839 5.414042 42 H 5.801135 3.097578 5.820397 4.844242 2.129021 43 H 2.454608 6.801165 11.090879 6.153129 6.660140 44 H 8.040642 6.154518 6.757730 4.641763 3.128502 45 H 4.447792 8.705708 12.659862 7.039029 8.048885 46 H 4.889543 7.363792 10.092867 3.864612 5.861310 47 H 6.789965 10.845331 14.507984 8.483660 9.690501 48 H 7.106664 9.822317 12.349213 6.127794 7.988262 6 7 8 9 10 6 N 0.000000 7 N 5.121787 0.000000 8 N 6.964943 2.256122 0.000000 9 N 7.608766 10.655420 12.721915 0.000000 10 C 3.195916 2.982548 4.421961 10.311322 0.000000 11 C 2.488347 4.473782 5.861448 10.036097 1.558918 12 C 3.528802 2.427909 3.602809 10.310030 1.548845 13 C 4.646936 3.363324 4.198165 11.761053 1.535929 14 C 3.029333 5.405036 6.924162 10.111833 2.552272 15 C 1.295593 4.928675 6.478723 8.865632 2.544699 16 C 5.504933 4.192104 4.362495 12.865822 2.575323 17 C 5.470285 3.664815 4.528348 12.151151 2.546784 18 C 1.378549 6.013113 7.780629 6.865786 4.402707 19 C 6.837837 5.089858 4.836099 14.165612 3.864744 20 C 6.809661 4.652807 4.986152 13.508528 3.841014 21 C 6.030290 2.199810 1.321419 12.254411 3.531822 22 C 2.312848 6.490452 7.962312 7.771446 4.785399 23 C 7.377147 5.258670 5.110339 14.434657 4.329455 24 C 2.455485 6.715956 8.640962 5.390402 5.502302 25 C 6.431157 1.322215 1.354708 11.759576 4.084252 26 C 3.734867 7.945927 9.785767 4.831993 6.806063 27 C 2.833249 6.435632 8.537245 4.834921 5.525441 28 C 4.871057 8.785946 10.706624 3.509047 7.895121 29 C 4.216246 7.442359 9.574633 3.511966 6.817182 30 C 5.065680 8.563126 10.611984 2.595417 7.902008 31 C 6.467327 9.690445 11.755167 1.159536 9.222243 32 H 3.326910 4.964707 5.975091 10.935298 2.142043 33 H 2.936131 2.715480 4.201364 9.316480 2.161850 34 H 3.957949 3.303872 3.918313 10.946863 2.197092 35 H 2.795685 5.325165 7.103170 9.321162 2.823318 36 H 4.062476 5.509093 6.830701 11.069860 2.769256 37 H 3.273266 6.411136 7.882497 10.185918 3.500098 38 H 3.756143 2.001382 4.092850 9.610865 1.934247 39 H 5.236986 3.572337 4.858636 11.445098 2.706872 40 H 7.574274 5.905841 5.351402 15.008528 4.727034 41 H 7.550151 5.245225 5.600193 13.917834 4.710083 42 H 6.351530 3.227485 2.150390 12.850256 3.920035 43 H 3.354874 7.336298 8.706472 7.738167 5.801580 44 H 7.157087 2.100975 2.148626 11.960584 4.924214 45 H 4.091561 8.405228 10.096611 5.634338 7.117412 46 H 2.458078 5.626158 7.794973 5.655193 4.718200 47 H 5.835736 9.765857 11.626194 3.488178 8.885232 48 H 4.848440 7.527340 9.715661 3.493030 7.128381 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532027 3.908092 3.082942 0.000000 15 C 1.506901 2.890347 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863952 4.489795 17 C 3.555958 3.645979 1.394717 3.616391 4.904884 18 C 3.670941 4.385926 5.882255 4.290351 2.217115 19 C 4.451208 4.387505 2.448527 4.884615 5.827831 20 C 4.733974 4.805458 2.437880 4.682204 6.159809 21 C 4.826384 2.529662 3.451433 6.031451 5.402812 22 C 3.915481 4.530431 6.172732 4.771728 2.436427 23 C 5.072798 5.079143 2.793635 5.204057 6.524029 24 C 4.935869 5.490834 7.009847 5.344607 3.583562 25 C 5.611928 3.472436 4.080330 6.529031 6.168005 26 C 6.158713 6.669427 8.315886 6.586314 4.723243 27 C 5.211503 5.672394 6.991367 5.420268 4.117484 28 C 7.349475 7.778477 9.410132 7.667377 5.971330 29 C 6.572355 6.939304 8.257679 6.687234 5.502448 30 C 7.529362 7.897821 9.386759 7.713472 6.299076 31 C 8.909715 9.219956 10.687357 9.026570 7.716496 32 H 1.094018 2.828868 2.627412 2.153141 2.111452 33 H 2.842762 1.091827 3.461257 4.173566 2.617410 34 H 2.742322 1.089221 2.867182 4.223692 3.050068 35 H 2.163913 4.176490 3.550965 1.090368 2.747181 36 H 2.171227 4.247189 2.714196 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726995 38 H 3.221839 2.417877 2.722721 3.769852 3.749324 39 H 3.734434 3.886457 2.127910 3.601462 4.925733 40 H 5.168284 5.065816 3.424042 5.673252 6.472388 41 H 5.612471 5.716068 3.422344 5.377193 7.015082 42 H 4.980533 2.865937 3.743293 6.268895 5.552623 43 H 4.951117 5.401039 7.171642 5.816143 3.496374 44 H 6.468724 4.455439 4.879422 7.253234 7.020774 45 H 6.341732 6.891268 8.599828 6.866333 4.849561 46 H 4.559784 5.025052 6.126365 4.693629 3.710017 47 H 8.288346 8.705792 10.403385 8.627825 6.867906 48 H 7.036816 7.339121 8.491971 7.036371 6.134488 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621679 6.789944 0.000000 19 C 1.383619 2.782381 7.983386 0.000000 20 C 2.754798 1.390326 8.128120 2.423525 0.000000 21 C 3.487645 4.161121 6.813666 4.212249 4.793788 22 C 6.644307 7.271892 1.367388 7.998516 8.540141 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888411 7.760678 1.475648 9.242644 9.133604 25 C 4.662731 4.193661 7.295956 5.277356 4.855288 26 C 9.112945 9.125328 2.510953 10.478896 10.492747 27 C 8.055385 7.514498 2.481610 9.363018 8.893295 28 C 10.298845 10.110878 3.780989 11.657794 11.491549 29 C 9.372014 8.678042 3.761301 10.661643 10.045532 30 C 10.417449 9.913666 4.270406 11.743405 11.291776 31 C 11.763996 11.132002 5.706261 13.075026 12.499811 32 H 2.754739 3.832049 4.311445 3.978482 4.800755 33 H 4.136266 4.474364 3.591137 5.461127 5.727016 34 H 2.925694 4.169654 4.659757 4.208702 5.169072 35 H 4.587831 3.832113 4.098131 5.611691 4.994802 36 H 3.412848 2.987125 5.353036 4.197509 3.843646 37 H 4.583992 4.616382 4.323904 5.549645 5.573304 38 H 4.000690 2.892915 4.896594 5.052335 4.206132 39 H 3.348493 1.083080 6.577578 3.865397 2.147661 40 H 2.151835 3.864705 8.638619 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383810 4.640796 7.060548 4.035269 5.154161 43 H 7.560143 8.308714 2.211072 8.903829 9.563801 44 H 5.548153 4.734379 8.026694 6.045165 5.287507 45 H 9.254170 9.528921 2.741252 10.620365 10.868865 46 H 7.274269 6.540495 2.666889 8.539883 7.911077 47 H 11.240559 11.147392 4.656992 12.607108 12.525799 48 H 9.695848 8.747324 4.628862 10.931711 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793715 8.833707 0.000000 24 C 7.811130 2.540007 9.774893 0.000000 25 C 2.087925 7.700479 5.339132 7.992429 0.000000 26 C 8.931669 3.037015 11.082742 1.399785 9.188714 27 C 7.878730 3.763274 9.707778 1.399728 7.698299 28 C 9.957185 4.417221 12.178444 2.421143 10.001328 29 C 9.021320 4.947065 10.936422 2.420534 8.646561 30 C 9.999403 5.212813 12.114624 2.794988 9.757077 31 C 11.228717 6.624934 13.385364 4.230868 10.833705 32 H 4.830913 4.224760 4.834276 5.692924 5.969450 33 H 3.244510 3.825849 6.113912 4.578332 3.881780 34 H 2.647959 4.482017 5.158033 5.913660 4.134851 35 H 6.334698 4.872569 5.753858 4.900594 6.506171 36 H 6.022782 5.793859 4.352268 6.403394 6.492631 37 H 6.910362 4.664214 5.962954 5.391223 7.550671 38 H 3.711069 5.643530 5.102301 5.563296 3.195961 39 H 4.619207 7.250476 3.371472 7.377850 4.220341 40 H 4.692911 8.503452 2.160548 9.962293 5.997874 41 H 5.606977 9.411282 2.142773 9.805371 5.342054 42 H 1.080417 6.904654 4.870596 8.178478 3.147410 43 H 7.598921 1.079762 9.802712 2.944433 8.502127 44 H 3.131663 8.541825 5.902463 8.587340 1.080221 45 H 9.148759 2.750427 11.338870 2.161118 9.630569 46 H 7.193322 4.020104 8.789902 2.144556 6.896499 47 H 10.856442 5.083091 13.175902 3.404638 10.961713 48 H 9.290581 5.885376 11.076346 3.404059 8.677600 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807956 6.138678 8.075135 7.516945 8.387215 33 H 5.718868 4.781603 6.787696 6.016336 6.916891 34 H 6.978575 6.316648 8.182703 7.624138 8.468761 35 H 6.199227 4.730709 7.145887 5.910431 7.024130 36 H 7.666246 6.397468 8.729708 7.633957 8.718059 37 H 6.498513 5.637294 7.608784 6.883715 7.779362 38 H 6.920274 5.144979 7.755571 6.216009 7.451764 39 H 8.770522 6.954157 9.648411 8.025150 9.319315 40 H 11.140750 10.190187 12.368397 11.516010 12.542539 41 H 11.187059 9.438282 12.113413 10.512171 11.808693 42 H 9.231407 8.412687 10.340118 9.613904 10.515485 43 H 2.935196 4.300471 4.264966 5.302313 5.289526 44 H 9.786359 8.143317 10.491158 8.971736 10.120255 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229696 3.324492 0.000000 34 H 9.832222 2.600320 1.779572 0.000000 35 H 8.272787 3.058827 4.255706 4.717503 0.000000 36 H 10.003949 2.497821 4.736506 4.539458 1.776682 37 H 9.097656 2.479702 4.891960 4.857302 1.774825 38 H 8.616266 4.034447 2.553446 3.474545 3.463090 39 H 10.468847 4.281067 4.507419 4.623639 3.497847 40 H 13.900808 4.514714 6.141008 4.682631 6.493151 41 H 12.953336 5.773576 6.576042 6.170921 5.545575 42 H 11.793672 4.750622 3.640969 2.545055 6.731810 43 H 6.630669 5.161703 4.657653 5.256099 5.930985 44 H 11.100955 6.907147 4.770757 5.186336 7.115287 45 H 4.585071 6.837362 5.980168 7.034233 6.637929 46 H 4.601957 5.569616 4.236443 5.782400 3.917462 47 H 2.672986 8.953387 7.704740 9.042220 8.149784 48 H 2.675109 8.045882 6.466921 8.128932 6.150967 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967233 4.805639 0.000000 39 H 3.106207 4.656186 2.418279 0.000000 40 H 5.015904 6.213989 6.027252 4.947688 0.000000 41 H 4.496408 6.265191 4.757433 2.498574 4.295687 42 H 6.249207 7.040898 4.525801 5.268870 4.283323 43 H 6.834160 5.632779 6.630888 8.308573 9.340939 44 H 7.179358 8.307598 3.721486 4.599630 6.795813 45 H 7.954314 6.668957 7.476471 9.284421 11.194583 46 H 5.593605 5.068836 4.187052 5.924868 9.419181 47 H 9.702675 8.500466 8.802336 10.710315 13.280688 48 H 7.897325 7.325021 6.270119 7.989283 11.843303 41 42 43 44 45 41 H 0.000000 42 H 6.057148 0.000000 43 H 10.454127 7.573253 0.000000 44 H 5.576989 4.162659 9.346200 0.000000 45 H 11.632315 9.326104 2.300809 10.309593 0.000000 46 H 8.412649 7.795460 4.762595 7.312916 4.292191 47 H 13.167654 11.193207 4.724832 11.460967 2.458080 48 H 10.446757 9.977034 6.318498 8.879629 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832796 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0788011708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0366176262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000063 -0.000001458 -0.000000916 2 9 -0.000000006 -0.000001030 -0.000000423 3 9 -0.000000030 0.000000738 -0.000000393 4 8 0.000000007 0.000000735 0.000000273 5 7 -0.000000141 -0.000000653 0.000001106 6 7 -0.000000085 -0.000000190 -0.000000568 7 7 -0.000000015 0.000000378 0.000001707 8 7 0.000000076 -0.000000444 0.000001990 9 7 -0.000000033 0.000000892 0.000000507 10 6 0.000000004 0.000000163 -0.000000052 11 6 0.000000109 -0.000000181 -0.000000818 12 6 0.000000080 -0.000000632 0.000000521 13 6 -0.000000013 0.000000260 -0.000000061 14 6 -0.000000017 0.000000521 -0.000001283 15 6 -0.000000021 -0.000000370 -0.000000739 16 6 0.000000016 -0.000000234 -0.000000345 17 6 -0.000000028 0.000000948 -0.000000063 18 6 0.000000117 -0.000000627 -0.000000533 19 6 -0.000000030 -0.000000152 -0.000000437 20 6 -0.000000035 0.000001108 -0.000000134 21 6 0.000000134 -0.000000647 0.000001605 22 6 -0.000000046 -0.000001271 -0.000000660 23 6 0.000000016 0.000000561 -0.000000240 24 6 0.000000038 -0.000000301 -0.000000319 25 6 -0.000000012 0.000000257 0.000001874 26 6 -0.000000016 -0.000000661 -0.000000420 27 6 -0.000000027 0.000000405 0.000000097 28 6 0.000000025 -0.000000302 -0.000000325 29 6 0.000000109 0.000000720 0.000000189 30 6 0.000000036 0.000000309 0.000000105 31 6 -0.000000098 0.000000653 0.000000403 32 1 0.000000000 -0.000000579 -0.000001008 33 1 0.000000020 -0.000000573 0.000000635 34 1 0.000000036 -0.000001083 0.000000266 35 1 -0.000000038 0.000000902 -0.000001141 36 1 -0.000000043 0.000000701 -0.000001429 37 1 0.000000009 0.000000290 -0.000001881 38 1 0.000000011 0.000000732 0.000000744 39 1 -0.000000087 0.000001370 0.000000067 40 1 0.000000024 -0.000000579 -0.000000559 41 1 -0.000000039 0.000001696 -0.000000043 42 1 -0.000000002 -0.000001311 0.000001268 43 1 0.000000057 -0.000001793 -0.000000697 44 1 -0.000000032 0.000000637 0.000002489 45 1 0.000000013 -0.000001186 -0.000000597 46 1 -0.000000060 0.000000693 0.000000025 47 1 -0.000000015 -0.000000629 -0.000000247 48 1 -0.000000031 0.000001215 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002489 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000051 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 25 26 34 64 85 88 111 DE= 1.73D-11 DEPred=-2.62D-11 R=-6.59D-01 Trust test=-6.59D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00192 0.00243 0.00257 0.00383 0.00446 Eigenvalues --- 0.00565 0.01035 0.01170 0.01489 0.01574 Eigenvalues --- 0.01657 0.01809 0.01886 0.01971 0.02098 Eigenvalues --- 0.02146 0.02152 0.02168 0.02180 0.02191 Eigenvalues --- 0.02202 0.02208 0.02214 0.02241 0.02273 Eigenvalues --- 0.02276 0.02284 0.02343 0.02382 0.02468 Eigenvalues --- 0.02519 0.02916 0.03080 0.03864 0.04774 Eigenvalues --- 0.04837 0.05087 0.05298 0.05596 0.05682 Eigenvalues --- 0.05693 0.05823 0.06440 0.06793 0.07375 Eigenvalues --- 0.07883 0.08258 0.08403 0.09225 0.12235 Eigenvalues --- 0.13391 0.14302 0.15235 0.15639 0.15691 Eigenvalues --- 0.15892 0.15949 0.15974 0.15993 0.16005 Eigenvalues --- 0.16010 0.16029 0.16095 0.16366 0.16762 Eigenvalues --- 0.17331 0.18734 0.20075 0.21531 0.21897 Eigenvalues --- 0.22447 0.22688 0.22838 0.23431 0.23777 Eigenvalues --- 0.24112 0.24228 0.24546 0.24867 0.25194 Eigenvalues --- 0.25532 0.25858 0.26288 0.26955 0.27192 Eigenvalues --- 0.28360 0.28696 0.29716 0.31252 0.31389 Eigenvalues --- 0.32474 0.33236 0.33584 0.34037 0.34356 Eigenvalues --- 0.34508 0.34610 0.34841 0.34961 0.35226 Eigenvalues --- 0.35365 0.35467 0.35489 0.35534 0.35644 Eigenvalues --- 0.35658 0.35768 0.36098 0.36199 0.36327 Eigenvalues --- 0.36917 0.38519 0.41377 0.41856 0.42314 Eigenvalues --- 0.43010 0.43457 0.44151 0.45719 0.46188 Eigenvalues --- 0.46709 0.46776 0.47321 0.47542 0.47819 Eigenvalues --- 0.47911 0.48772 0.49779 0.50299 0.51284 Eigenvalues --- 0.52671 0.53396 0.55033 0.55962 0.61222 Eigenvalues --- 0.62380 0.65088 1.27483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.18956606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46636 0.53364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.681864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719707 2.594769 2 9 0 -3.548505 -0.954838 1.778529 3 9 0 -6.994532 -0.945075 -1.382997 4 8 0 -0.814691 0.222584 -1.278026 5 7 0 -2.097948 2.014387 0.698575 6 7 0 1.549811 -1.063091 0.252817 7 7 0 -1.832678 2.723071 -0.422919 8 7 0 -3.638129 3.568446 0.633382 9 7 0 8.612147 1.019700 -1.665178 10 6 0 -1.509663 -0.228787 -0.144025 11 6 0 -0.881545 -1.592051 0.276931 12 6 0 -1.347334 0.810984 0.992392 13 6 0 -2.997373 -0.431838 -0.467393 14 6 0 -0.813231 -2.562907 -0.906233 15 6 0 0.483071 -1.423735 0.893568 16 6 0 -3.942579 -0.781202 0.494758 17 6 0 -3.470305 -0.266422 -1.769010 18 6 0 2.649741 -0.992357 1.080794 19 6 0 -5.287166 -0.959092 0.221183 20 6 0 -4.810817 -0.435684 -2.096706 21 6 0 -3.181654 2.524965 1.303402 22 6 0 2.404307 -1.311084 2.387670 23 6 0 -5.698476 -0.778909 -1.090276 24 6 0 3.943157 -0.575761 0.505416 25 6 0 -2.782850 3.642504 -0.414590 26 6 0 5.141585 -0.713993 1.215389 27 6 0 3.975158 -0.026216 -0.781525 28 6 0 6.343823 -0.303508 0.662318 29 6 0 5.172795 0.385659 -1.344624 30 6 0 6.363284 0.250386 -0.622604 31 6 0 7.607152 0.675833 -1.200135 32 1 0 -1.539512 -2.010872 1.044097 33 1 0 -0.290323 1.069777 1.080939 34 1 0 -1.705020 0.422723 1.945133 35 1 0 -0.146069 -2.170493 -1.674223 36 1 0 -1.805651 -2.709209 -1.339303 37 1 0 -0.434473 -3.531946 -0.572737 38 1 0 -0.993021 1.173778 -1.371707 39 1 0 -2.753563 -0.004790 -2.537704 40 1 0 -5.985370 -1.226417 1.003859 41 1 0 -5.166832 -0.304942 -3.111212 42 1 0 -3.589790 2.111644 2.214385 43 1 0 3.087509 -1.316035 3.223790 44 1 0 -2.853474 4.391697 -1.189573 45 1 0 5.144381 -1.157945 2.204992 46 1 0 3.046691 0.073367 -1.331457 47 1 0 7.268801 -0.414930 1.216600 48 1 0 5.191300 0.813147 -2.340755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606257 4.266449 6.290062 0.000000 5 N 5.064260 3.476595 6.088340 2.960450 0.000000 6 N 2.560557 5.322813 8.700322 3.096338 4.793299 7 N 5.959207 4.617082 6.404824 2.831950 1.352905 8 N 7.145805 4.666850 5.975206 4.777037 2.188951 9 N 9.352720 12.792161 15.732399 9.468398 11.012851 10 C 3.850645 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367303 2.390661 3.829337 12 C 3.656302 2.929384 6.373151 2.405145 1.448424 13 C 5.007413 2.370958 4.132677 2.418572 2.855253 14 C 3.925558 4.156387 6.407274 2.810194 5.017722 15 C 1.747183 4.154110 7.831118 3.018340 4.303530 16 C 5.225519 1.354072 3.587092 3.732832 3.355522 17 C 6.241876 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237507 9.954120 4.363761 5.632687 19 C 6.530948 2.334156 2.342795 4.862819 4.386410 20 C 7.387511 4.108576 2.353183 4.131898 4.601750 21 C 5.927774 3.531197 5.813428 4.191329 1.341984 22 C 1.717087 5.994492 10.133611 5.113846 5.846547 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608516 11.105654 5.143456 6.575800 25 C 7.091314 5.150878 6.302535 4.039186 2.087819 26 C 4.712210 8.711647 12.413313 6.524685 7.753837 27 C 4.967133 8.001357 11.024525 4.821936 6.575513 28 C 6.085795 9.976388 13.509502 7.435458 8.754282 29 C 6.286278 9.360133 12.239941 5.990077 7.726003 30 C 6.763712 10.269448 13.432742 7.207890 8.743550 31 C 8.195601 11.661055 14.692513 8.434391 9.979269 32 H 2.780062 2.385508 6.064977 3.302415 4.078474 33 H 3.339768 3.898903 7.421389 2.560745 2.075090 34 H 3.322122 2.307351 6.397363 3.349850 2.059537 35 H 4.385143 4.997588 6.963326 2.516117 5.191650 36 H 4.794228 3.979476 5.480745 3.095346 5.152742 37 H 3.836536 4.676231 7.098084 3.839075 5.928339 38 H 5.209743 4.580992 6.364574 0.972290 2.492701 39 H 6.446269 4.490478 4.494808 2.323298 3.870454 40 H 6.937741 2.571416 2.606653 5.834597 5.070311 41 H 8.340400 5.191427 2.595570 4.751840 5.414039 42 H 5.801122 3.097578 5.820392 4.844240 2.129021 43 H 2.454608 6.801171 11.090881 6.153118 6.660135 44 H 8.040623 6.154521 6.757729 4.641763 3.128502 45 H 4.447791 8.705710 12.659865 7.039021 8.048871 46 H 4.889545 7.363819 10.092871 3.864634 5.861391 47 H 6.789965 10.845339 14.507985 8.483657 9.690507 48 H 7.106666 9.822345 12.349217 6.127813 7.988345 6 7 8 9 10 6 N 0.000000 7 N 5.121803 0.000000 8 N 6.964961 2.256122 0.000000 9 N 7.608766 10.655471 12.721980 0.000000 10 C 3.195923 2.982548 4.421958 10.311336 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558918 12 C 3.528820 2.427909 3.602809 10.310068 1.548845 13 C 4.646941 3.363324 4.198161 11.761063 1.535929 14 C 3.029326 5.405037 6.924158 10.111816 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504938 4.192105 4.362494 12.865836 2.575323 17 C 5.470286 3.664813 4.528341 12.151154 2.546784 18 C 1.378549 6.013123 7.780644 6.865786 4.402711 19 C 6.837840 5.089860 4.836097 14.165623 3.864744 20 C 6.809661 4.652807 4.986145 13.508528 3.841014 21 C 6.030309 2.199810 1.321419 12.254470 3.531820 22 C 2.312847 6.490444 7.962310 7.771448 4.785395 23 C 7.377148 5.258671 5.110335 14.434661 4.329455 24 C 2.455485 6.715979 8.640992 5.390402 5.502310 25 C 6.431174 1.322215 1.354708 11.759635 4.084251 26 C 3.734870 7.945930 9.785775 4.831993 6.806065 27 C 2.833245 6.435692 8.537312 4.834920 5.525459 28 C 4.871059 8.785960 10.706645 3.509047 7.895126 29 C 4.216243 7.442425 9.574708 3.511966 6.817201 30 C 5.065679 8.563168 10.612035 2.595417 7.902021 31 C 6.467326 9.690492 11.755227 1.159536 9.222257 32 H 3.326910 4.964705 5.975087 10.935297 2.142043 33 H 2.936155 2.715479 4.201364 9.316525 2.161850 34 H 3.957967 3.303872 3.918313 10.946902 2.197092 35 H 2.795681 5.325165 7.103165 9.321146 2.823316 36 H 4.062471 5.509097 6.830697 11.069845 2.769258 37 H 3.273251 6.411136 7.882494 10.185885 3.500098 38 H 3.756149 2.001382 4.092849 9.610886 1.934247 39 H 5.236987 3.572334 4.858628 11.445097 2.706873 40 H 7.574278 5.905844 5.351402 15.008541 4.727035 41 H 7.550150 5.245223 5.600184 13.917829 4.710083 42 H 6.351550 3.227485 2.150390 12.850316 3.920032 43 H 3.354874 7.336287 8.706468 7.738171 5.801575 44 H 7.157102 2.100975 2.148626 11.960645 4.924213 45 H 4.091567 8.405210 10.096595 5.634337 7.117409 46 H 2.458071 5.626244 7.795063 5.655193 4.718226 47 H 5.835738 9.765859 11.626202 3.488178 8.885234 48 H 4.848436 7.527428 9.715760 3.493030 7.128405 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863945 4.489797 17 C 3.555959 3.645978 1.394717 3.616389 4.904883 18 C 3.670941 4.385939 5.882258 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884606 5.827832 20 C 4.733975 4.805458 2.437880 4.682200 6.159809 21 C 4.826382 2.529662 3.451429 6.031447 5.402815 22 C 3.915480 4.530429 6.172731 4.771731 2.436427 23 C 5.072798 5.079144 2.793636 5.204050 6.524030 24 C 4.935869 5.490856 7.009852 5.344599 3.583562 25 C 5.611927 3.472436 4.080327 6.529030 6.168005 26 C 6.158716 6.669434 8.315888 6.586319 4.723246 27 C 5.211499 5.672442 6.991379 5.420242 4.117482 28 C 7.349477 7.778492 9.410136 7.667377 5.971331 29 C 6.572352 6.939353 8.257692 6.687207 5.502447 30 C 7.529361 7.897855 9.386768 7.713458 6.299076 31 C 8.909713 9.219992 10.687366 9.026554 7.716496 32 H 1.094018 2.828864 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742322 1.089221 2.867183 4.223691 3.050072 35 H 2.163913 4.176491 3.550956 1.090368 2.747184 36 H 2.171227 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769855 3.749319 39 H 3.734437 3.886457 2.127910 3.601465 4.925732 40 H 5.168283 5.065818 3.424042 5.673242 6.472390 41 H 5.612473 5.716067 3.422344 5.377190 7.015082 42 H 4.980530 2.865937 3.743287 6.268889 5.552627 43 H 4.951116 5.401035 7.171640 5.816146 3.496374 44 H 6.468723 4.455439 4.879420 7.253233 7.020774 45 H 6.341739 6.891258 8.599827 6.866351 4.849565 46 H 4.559777 5.025118 6.126382 4.693587 3.710013 47 H 8.288349 8.705798 10.403386 8.627831 6.867909 48 H 7.036811 7.339183 8.491987 7.036334 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789944 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161115 6.813683 4.212248 4.793782 22 C 6.644310 7.271890 1.367388 7.998520 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888420 7.760679 1.475648 9.242651 9.133605 25 C 4.662731 4.193656 7.295968 5.277356 4.855284 26 C 9.112950 9.125328 2.510953 10.478900 10.492747 27 C 8.055399 7.514502 2.481610 9.363029 8.893296 28 C 10.298852 10.110878 3.780989 11.657800 11.491549 29 C 9.372030 8.678047 3.761301 10.661655 10.045534 30 C 10.417461 9.913668 4.270407 11.743415 11.291776 31 C 11.764009 11.132004 5.706261 13.075035 12.499811 32 H 2.754740 3.832054 4.311445 3.978484 4.800760 33 H 4.136267 4.474363 3.591153 5.461128 5.727016 34 H 2.925696 4.169654 4.659772 4.208704 5.169072 35 H 4.587821 3.832103 4.098131 5.611678 4.994790 36 H 3.412836 2.987127 5.353034 4.197496 3.843644 37 H 4.583988 4.616383 4.323894 5.549641 5.573303 38 H 4.000692 2.892916 4.896593 5.052337 4.206134 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383806 4.640788 7.060566 4.035265 5.154154 43 H 7.560146 8.308711 2.211072 8.903833 9.563799 44 H 5.548154 4.734374 8.026704 6.045166 5.287503 45 H 9.254171 9.528920 2.741253 10.620368 10.868866 46 H 7.274287 6.540501 2.666888 8.539897 7.911080 47 H 11.240563 11.147391 4.656993 12.607112 12.525798 48 H 9.695867 8.747330 4.628862 10.931725 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793711 8.833709 0.000000 24 C 7.811160 2.540008 9.774896 0.000000 25 C 2.087925 7.700473 5.339131 7.992455 0.000000 26 C 8.931679 3.037013 11.082744 1.399785 9.188719 27 C 7.878794 3.763277 9.707784 1.399728 7.698364 28 C 9.957206 4.417220 12.178447 2.421144 10.001345 29 C 9.021390 4.947068 10.936427 2.420534 8.646634 30 C 9.999452 5.212815 12.114628 2.794988 9.757125 31 C 11.228772 6.624936 13.385368 4.230869 10.833760 32 H 4.830909 4.224760 4.834280 5.692924 5.969448 33 H 3.244511 3.825844 6.113913 4.578360 3.881779 34 H 2.647959 4.482019 5.158034 5.913684 4.134851 35 H 6.334694 4.872574 5.753844 4.900589 6.506167 36 H 6.022777 5.793861 4.352259 6.403388 6.492631 37 H 6.910360 4.664217 5.962951 5.391206 7.550670 38 H 3.711068 5.643518 5.102303 5.563303 3.195960 39 H 4.619200 7.250472 3.371472 7.377849 4.220334 40 H 4.692911 8.503457 2.160548 9.962302 5.997876 41 H 5.606971 9.411279 2.142773 9.805368 5.342048 42 H 1.080417 6.904657 4.870589 8.178509 3.147410 43 H 7.598919 1.079762 9.802714 2.944435 8.502119 44 H 3.131663 8.541818 5.902462 8.587365 1.080221 45 H 9.148746 2.750423 11.338871 2.161119 9.630551 46 H 7.193406 4.020108 8.789909 2.144556 6.896588 47 H 10.856451 5.083089 13.175904 3.404638 10.961717 48 H 9.290670 5.885379 11.076352 3.404059 8.677698 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807958 6.138675 8.075136 7.516942 8.387214 33 H 5.718876 4.781663 6.787714 6.016397 6.916932 34 H 6.978585 6.316694 8.182720 7.624186 8.468796 35 H 6.199236 4.730681 7.145891 5.910403 7.024118 36 H 7.666252 6.397446 8.729709 7.633934 8.718048 37 H 6.498514 5.637249 7.608777 6.883669 7.779334 38 H 6.920270 5.145007 7.755573 6.216040 7.451780 39 H 8.770521 6.954158 9.648410 8.025151 9.319314 40 H 11.140756 10.190200 12.368404 11.516024 12.542551 41 H 11.187057 9.438279 12.113411 10.512167 11.808689 42 H 9.231420 8.412749 10.340142 9.613972 10.515534 43 H 2.935193 4.300477 4.264966 5.302319 5.289530 44 H 9.786362 8.143382 10.491174 8.971810 10.120303 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229739 3.324489 0.000000 34 H 9.832259 2.600316 1.779572 0.000000 35 H 8.272773 3.058828 4.255711 4.717504 0.000000 36 H 10.003936 2.497819 4.736510 4.539455 1.776682 37 H 9.097625 2.479704 4.891962 4.857301 1.774825 38 H 8.616285 4.034446 2.553443 3.474544 3.463090 39 H 10.468847 4.281072 4.507418 4.623639 3.497841 40 H 13.900820 4.514714 6.141010 4.682634 6.493138 41 H 12.953332 5.773581 6.576041 6.170921 5.545564 42 H 11.793727 4.750616 3.640970 2.545056 6.731804 43 H 6.630673 5.161704 4.657646 5.256099 5.930992 44 H 11.101011 6.907146 4.770756 5.186336 7.115283 45 H 4.585071 6.837367 5.980155 7.034226 6.637953 46 H 4.601957 5.569611 4.236526 5.782461 3.917412 47 H 2.672986 8.953389 7.704747 9.042228 8.149795 48 H 2.675109 8.045877 6.466997 8.128991 6.150926 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805640 0.000000 39 H 3.106217 4.656190 2.418281 0.000000 40 H 5.015888 6.213982 6.027254 4.947688 0.000000 41 H 4.496409 6.265192 4.757435 2.498574 4.295687 42 H 6.249198 7.040894 4.525799 5.268863 4.283320 43 H 6.834162 5.632783 6.630874 8.308568 9.340945 44 H 7.179360 8.307597 3.721486 4.599623 6.795816 45 H 7.954331 6.668979 7.476457 9.284420 11.194586 46 H 5.593569 5.068772 4.187099 5.924871 9.419197 47 H 9.702682 8.500468 8.802331 10.710313 13.280694 48 H 7.897292 7.324961 6.270163 7.989284 11.843320 41 42 43 44 45 41 H 0.000000 42 H 6.057140 0.000000 43 H 10.454124 7.573256 0.000000 44 H 5.576983 4.162660 9.346190 0.000000 45 H 11.632315 9.326095 2.300797 10.309573 0.000000 46 H 8.412646 7.795541 4.762602 7.313006 4.292191 47 H 13.167651 11.193219 4.724829 11.460968 2.458079 48 H 10.446752 9.977121 6.318506 8.879732 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782344047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360508619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2762 1519. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2979 209. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000032 -0.000001447 -0.000000901 2 9 0.000000009 -0.000000988 -0.000000443 3 9 -0.000000025 0.000000731 -0.000000380 4 8 -0.000000034 0.000000697 0.000000166 5 7 0.000000054 -0.000000405 0.000001123 6 7 0.000000067 -0.000000129 -0.000000527 7 7 -0.000000058 0.000000212 0.000001603 8 7 0.000000014 -0.000000281 0.000001997 9 7 0.000000004 0.000000925 0.000000499 10 6 0.000000002 0.000000047 -0.000000061 11 6 0.000000022 -0.000000188 -0.000000793 12 6 -0.000000001 -0.000000509 0.000000518 13 6 -0.000000010 0.000000239 -0.000000155 14 6 -0.000000012 0.000000470 -0.000001325 15 6 -0.000000033 -0.000000506 -0.000000712 16 6 0.000000026 -0.000000298 -0.000000283 17 6 -0.000000014 0.000000958 -0.000000039 18 6 0.000000030 -0.000000602 -0.000000491 19 6 0.000000013 -0.000000136 -0.000000391 20 6 -0.000000023 0.000001130 -0.000000129 21 6 0.000000030 -0.000000764 0.000001492 22 6 0.000000051 -0.000001300 -0.000000756 23 6 -0.000000007 0.000000586 -0.000000320 24 6 -0.000000042 -0.000000283 -0.000000330 25 6 -0.000000017 0.000000193 0.000002100 26 6 -0.000000001 -0.000000671 -0.000000403 27 6 -0.000000002 0.000000408 0.000000021 28 6 0.000000027 -0.000000380 -0.000000170 29 6 -0.000000075 0.000000738 0.000000197 30 6 -0.000000007 0.000000333 0.000000130 31 6 -0.000000013 0.000000648 0.000000328 32 1 0.000000021 -0.000000584 -0.000001035 33 1 0.000000011 -0.000000609 0.000000651 34 1 0.000000014 -0.000001091 0.000000329 35 1 -0.000000010 0.000000910 -0.000001139 36 1 -0.000000016 0.000000720 -0.000001406 37 1 -0.000000004 0.000000305 -0.000001873 38 1 -0.000000021 0.000000730 0.000000713 39 1 -0.000000025 0.000001366 0.000000085 40 1 0.000000007 -0.000000566 -0.000000537 41 1 -0.000000034 0.000001679 -0.000000041 42 1 0.000000012 -0.000001242 0.000001292 43 1 0.000000036 -0.000001777 -0.000000705 44 1 -0.000000019 0.000000623 0.000002507 45 1 0.000000033 -0.000001233 -0.000000647 46 1 -0.000000001 0.000000733 0.000000070 47 1 0.000000018 -0.000000685 -0.000000269 48 1 -0.000000026 0.000001294 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002507 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000022 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 25 26 34 64 83 85 88 112 DE= -1.96D-11 DEPred=-2.68D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00194 0.00211 0.00258 0.00391 0.00460 Eigenvalues --- 0.00580 0.01035 0.01215 0.01495 0.01565 Eigenvalues --- 0.01637 0.01801 0.01876 0.01980 0.02098 Eigenvalues --- 0.02148 0.02152 0.02167 0.02183 0.02192 Eigenvalues --- 0.02193 0.02208 0.02213 0.02241 0.02273 Eigenvalues --- 0.02276 0.02284 0.02345 0.02373 0.02468 Eigenvalues --- 0.02520 0.02884 0.03061 0.03867 0.04720 Eigenvalues --- 0.04841 0.05082 0.05242 0.05598 0.05654 Eigenvalues --- 0.05686 0.05816 0.06510 0.06680 0.07108 Eigenvalues --- 0.07898 0.08261 0.08300 0.09230 0.12256 Eigenvalues --- 0.13464 0.14439 0.15252 0.15627 0.15693 Eigenvalues --- 0.15909 0.15959 0.15973 0.15993 0.16005 Eigenvalues --- 0.16011 0.16029 0.16099 0.16459 0.16798 Eigenvalues --- 0.17329 0.18876 0.20112 0.21534 0.21899 Eigenvalues --- 0.22440 0.22673 0.22867 0.23433 0.23822 Eigenvalues --- 0.24129 0.24221 0.24554 0.24869 0.25222 Eigenvalues --- 0.25539 0.25873 0.26290 0.26996 0.27213 Eigenvalues --- 0.28423 0.28792 0.29677 0.31182 0.31356 Eigenvalues --- 0.32549 0.33224 0.33626 0.34001 0.34343 Eigenvalues --- 0.34506 0.34597 0.34840 0.34959 0.35271 Eigenvalues --- 0.35372 0.35455 0.35491 0.35536 0.35642 Eigenvalues --- 0.35664 0.35783 0.36118 0.36280 0.36409 Eigenvalues --- 0.36962 0.38424 0.41534 0.41947 0.42285 Eigenvalues --- 0.43011 0.43478 0.44183 0.45753 0.46196 Eigenvalues --- 0.46694 0.46954 0.47351 0.47609 0.47812 Eigenvalues --- 0.47900 0.48862 0.49721 0.50484 0.51285 Eigenvalues --- 0.52764 0.53414 0.55110 0.55978 0.61300 Eigenvalues --- 0.62511 0.64913 1.27500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.20747310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93838971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 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2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 -0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12877 0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 -0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 0.00000 0.00000 -2.82730 D6 -0.74197 0.00000 0.00000 0.00000 0.00000 -0.74197 D7 1.37385 0.00000 0.00000 0.00000 0.00000 1.37386 D8 3.03543 0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 -0.00000 -0.00000 0.01182 D10 -1.03352 0.00000 0.00000 -0.00000 -0.00000 -1.03352 D11 1.04953 0.00000 0.00000 -0.00000 -0.00000 1.04952 D12 3.11568 0.00000 0.00000 -0.00000 -0.00000 3.11568 D13 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 D14 -2.23755 0.00000 0.00000 0.00000 0.00000 -2.23755 D15 -0.17140 0.00000 0.00000 0.00000 0.00000 -0.17140 D16 -0.01814 -0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.02636 -0.00000 0.00000 -0.00000 -0.00000 -3.02637 D19 0.11947 0.00000 0.00000 -0.00000 -0.00000 0.11947 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D22 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D23 -3.12672 -0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 0.00000 0.00000 0.00000 0.00000 0.01559 D27 -3.13047 -0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00833 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.90220 0.00000 0.00000 0.00000 0.00000 -0.90220 D31 1.26400 0.00000 0.00000 0.00000 0.00000 1.26400 D32 -2.97265 0.00000 0.00000 0.00000 0.00000 -2.97265 D33 -2.97260 0.00000 0.00000 0.00000 0.00000 -2.97259 D34 -0.80640 0.00000 0.00000 0.00000 0.00000 -0.80639 D35 1.24014 0.00000 0.00000 0.00000 0.00000 1.24014 D36 1.19358 -0.00000 0.00000 0.00000 0.00000 1.19359 D37 -2.92340 -0.00000 0.00000 0.00000 0.00000 -2.92340 D38 -0.87687 0.00000 0.00000 0.00000 0.00000 -0.87686 D39 1.23723 -0.00000 0.00000 -0.00000 -0.00000 1.23723 D40 -0.84653 -0.00000 0.00000 -0.00000 -0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 -0.00000 -0.00000 -2.95256 D42 -2.99179 -0.00000 0.00000 -0.00000 -0.00000 -2.99179 D43 1.20763 -0.00000 0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 -0.00000 0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 -0.00000 0.00000 -0.00000 -0.00000 -0.88317 D46 -2.96694 0.00000 0.00000 -0.00000 -0.00000 -2.96694 D47 1.21022 0.00000 0.00000 -0.00000 -0.00000 1.21022 D48 -3.05756 0.00000 0.00000 0.00000 0.00000 -3.05756 D49 0.08103 0.00000 0.00000 0.00000 0.00000 0.08104 D50 1.16396 0.00000 0.00000 0.00000 0.00000 1.16396 D51 -1.98063 0.00000 0.00000 0.00000 0.00000 -1.98062 D52 -0.95431 -0.00000 0.00000 0.00000 0.00000 -0.95431 D53 2.18428 -0.00000 0.00000 0.00000 0.00000 2.18429 D54 1.11753 0.00000 0.00000 -0.00000 -0.00000 1.11753 D55 -0.98368 0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07386 0.00000 0.00000 -0.00000 -0.00000 -3.07386 D57 -1.06752 -0.00000 0.00000 -0.00000 -0.00000 -1.06753 D58 3.11445 -0.00000 0.00000 -0.00000 -0.00000 3.11445 D59 1.02427 -0.00000 0.00000 -0.00000 -0.00000 1.02427 D60 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D61 1.05889 0.00000 0.00000 -0.00000 -0.00000 1.05888 D62 -1.03129 0.00000 0.00000 -0.00000 -0.00000 -1.03130 D63 1.92798 0.00000 0.00000 0.00002 0.00002 1.92800 D64 -1.21766 0.00000 0.00000 0.00002 0.00002 -1.21764 D65 -2.17882 0.00000 0.00000 0.00002 0.00002 -2.17880 D66 0.95873 0.00000 0.00000 0.00002 0.00002 0.95875 D67 -0.10688 0.00000 0.00000 0.00002 0.00002 -0.10686 D68 3.03067 0.00000 0.00000 0.00002 0.00002 3.03069 D69 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D70 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D71 -3.13978 0.00000 0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D74 0.01367 0.00000 0.00000 -0.00000 -0.00000 0.01367 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 0.00000 0.00000 -0.00000 -0.00000 -3.13073 D77 3.13821 0.00000 0.00000 0.00000 0.00000 3.13822 D78 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12280 -0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00357 0.00000 0.00000 -0.00000 -0.00000 0.00357 D89 -2.93451 0.00000 0.00000 0.00003 0.00003 -2.93448 D90 0.20897 0.00000 0.00000 0.00003 0.00003 0.20900 D91 0.22283 0.00000 0.00000 0.00003 0.00003 0.22287 D92 -2.91687 0.00000 0.00000 0.00003 0.00003 -2.91684 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12964 -0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13141 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13440 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.067563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719738 2.594767 2 9 0 -3.548501 -0.954814 1.778538 3 9 0 -6.994538 -0.945067 -1.382977 4 8 0 -0.814692 0.222562 -1.278038 5 7 0 -2.097931 2.014389 0.698554 6 7 0 1.549805 -1.063093 0.252820 7 7 0 -1.832659 2.723063 -0.422946 8 7 0 -3.638101 3.568457 0.633356 9 7 0 8.612131 1.019750 -1.665160 10 6 0 -1.509661 -0.228796 -0.144031 11 6 0 -0.881549 -1.592060 0.276934 12 6 0 -1.347322 0.810983 0.992378 13 6 0 -2.997373 -0.431842 -0.467391 14 6 0 -0.813240 -2.562924 -0.906223 15 6 0 0.483068 -1.423746 0.893570 16 6 0 -3.942579 -0.781190 0.494767 17 6 0 -3.470309 -0.266438 -1.769009 18 6 0 2.649738 -0.992368 1.080795 19 6 0 -5.287167 -0.959076 0.221198 20 6 0 -4.810823 -0.435696 -2.096699 21 6 0 -3.181630 2.524978 1.303381 22 6 0 2.404308 -1.311111 2.387668 23 6 0 -5.698480 -0.778905 -1.090261 24 6 0 3.943151 -0.575761 0.505419 25 6 0 -2.782825 3.642501 -0.414620 26 6 0 5.141585 -0.714032 1.215374 27 6 0 3.975142 -0.026165 -0.781500 28 6 0 6.343821 -0.303534 0.662307 29 6 0 5.172777 0.385724 -1.344595 30 6 0 6.363272 0.250412 -0.622593 31 6 0 7.607138 0.675872 -1.200120 32 1 0 -1.539518 -2.010872 1.044103 33 1 0 -0.290310 1.069771 1.080919 34 1 0 -1.705007 0.422732 1.945123 35 1 0 -0.146080 -2.170516 -1.674218 36 1 0 -1.805661 -2.709227 -1.339289 37 1 0 -0.434483 -3.531962 -0.572722 38 1 0 -0.993016 1.173757 -1.371726 39 1 0 -2.753567 -0.004818 -2.537708 40 1 0 -5.985370 -1.226388 1.003879 41 1 0 -5.166840 -0.304965 -3.111205 42 1 0 -3.589766 2.111666 2.214369 43 1 0 3.087512 -1.316069 3.223786 44 1 0 -2.853447 4.391689 -1.189609 45 1 0 5.144387 -1.158026 2.204958 46 1 0 3.046671 0.073447 -1.331419 47 1 0 7.268804 -0.414988 1.216574 48 1 0 5.191275 0.813251 -2.340709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441150 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606270 4.266449 6.290061 0.000000 5 N 5.064283 3.476591 6.088343 2.960450 0.000000 6 N 2.560557 5.322806 8.700319 3.096333 4.793281 7 N 5.959229 4.617079 6.404828 2.831950 1.352904 8 N 7.145827 4.666846 5.975213 4.777037 2.188951 9 N 9.352719 12.792143 15.732394 9.468387 11.012804 10 C 3.850656 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367302 2.390661 3.829337 12 C 3.656323 2.929381 6.373152 2.405145 1.448424 13 C 5.007419 2.370958 4.132677 2.418572 2.855253 14 C 3.925548 4.156394 6.407277 2.810193 5.017722 15 C 1.747183 4.154108 7.831117 3.018343 4.303529 16 C 5.225524 1.354072 3.587092 3.732832 3.355521 17 C 6.241880 3.614563 3.609674 2.744536 3.629664 18 C 2.536185 6.237501 9.954118 4.363762 5.632677 19 C 6.530950 2.334156 2.342795 4.862819 4.386410 20 C 7.387514 4.108576 2.353183 4.131897 4.601754 21 C 5.927796 3.531192 5.813432 4.191329 1.341984 22 C 1.717087 5.994491 10.133610 5.113855 5.846555 23 C 7.486023 3.589340 1.339051 4.988947 4.895540 24 C 3.984184 7.608506 11.105650 5.143453 6.575777 25 C 7.091337 5.150874 6.302541 4.039186 2.087819 26 C 4.712211 8.711643 12.413310 6.524687 7.753835 27 C 4.967131 8.001336 11.024520 4.821921 6.575457 28 C 6.085795 9.976380 13.509499 7.435457 8.754270 29 C 6.286277 9.360111 12.239936 5.990061 7.725943 30 C 6.763711 10.269433 13.432738 7.207881 8.743512 31 C 8.195600 11.661038 14.692509 8.434380 9.979225 32 H 2.780061 2.385512 6.064973 3.302415 4.078475 33 H 3.339793 3.898901 7.421390 2.560745 2.075090 34 H 3.322141 2.307348 6.397364 3.349850 2.059538 35 H 4.385137 4.997592 6.963327 2.516113 5.191647 36 H 4.794219 3.979485 5.480749 3.095346 5.152745 37 H 3.836517 4.676240 7.098088 3.839073 5.928339 38 H 5.209760 4.580991 6.364574 0.972290 2.492701 39 H 6.446274 4.490477 4.494808 2.323297 3.870458 40 H 6.937742 2.571416 2.606653 5.834596 5.070310 41 H 8.340402 5.191427 2.595570 4.751840 5.414044 42 H 5.801141 3.097572 5.820394 4.844239 2.129021 43 H 2.454608 6.801171 11.090881 6.153130 6.660147 44 H 8.040646 6.154518 6.757736 4.641763 3.128502 45 H 4.447792 8.705713 12.659863 7.039028 8.048890 46 H 4.889542 7.363793 10.092864 3.864609 5.861311 47 H 6.789966 10.845336 14.507983 8.483659 9.690507 48 H 7.106664 9.822318 12.349210 6.127791 7.988265 6 7 8 9 10 6 N 0.000000 7 N 5.121786 0.000000 8 N 6.964943 2.256122 0.000000 9 N 7.608766 10.655421 12.721921 0.000000 10 C 3.195915 2.982548 4.421959 10.311322 0.000000 11 C 2.488347 4.473782 5.861447 10.036096 1.558918 12 C 3.528803 2.427909 3.602809 10.310033 1.548845 13 C 4.646936 3.363325 4.198163 11.761052 1.535929 14 C 3.029333 5.405037 6.924160 10.111832 2.552272 15 C 1.295592 4.928674 6.478723 8.865632 2.544698 16 C 5.504933 4.192105 4.362494 12.865823 2.575323 17 C 5.470283 3.664819 4.528348 12.151148 2.546784 18 C 1.378549 6.013114 7.780633 6.865786 4.402708 19 C 6.837836 5.089861 4.836098 14.165612 3.864745 20 C 6.809659 4.652812 4.986153 13.508524 3.841014 21 C 6.030291 2.199810 1.321419 12.254417 3.531820 22 C 2.312848 6.490455 7.962318 7.771447 4.785400 23 C 7.377145 5.258675 5.110341 14.434655 4.329455 24 C 2.455485 6.715958 8.640967 5.390402 5.502302 25 C 6.431156 1.322214 1.354708 11.759578 4.084251 26 C 3.734867 7.945929 9.785773 4.831994 6.806064 27 C 2.833248 6.435633 8.537248 4.834920 5.525440 28 C 4.871057 8.785948 10.706630 3.509047 7.895121 29 C 4.216246 7.442360 9.574636 3.511966 6.817181 30 C 5.065679 8.563128 10.611989 2.595417 7.902008 31 C 6.467327 9.690447 11.755173 1.159536 9.222243 32 H 3.326910 4.964706 5.975089 10.935298 2.142043 33 H 2.936133 2.715479 4.201364 9.316485 2.161850 34 H 3.957950 3.303872 3.918313 10.946867 2.197092 35 H 2.795691 5.325161 7.103163 9.321165 2.823314 36 H 4.062478 5.509101 6.830702 11.069862 2.769260 37 H 3.273260 6.411136 7.882496 10.185908 3.500098 38 H 3.756140 2.001382 4.092849 9.610862 1.934247 39 H 5.236984 3.572341 4.858636 11.445094 2.706872 40 H 7.574273 5.905844 5.351401 15.008528 4.727035 41 H 7.550149 5.245231 5.600194 13.917828 4.710083 42 H 6.351532 3.227485 2.150391 12.850264 3.920032 43 H 3.354874 7.336302 8.706481 7.738168 5.801582 44 H 7.157086 2.100975 2.148626 11.960585 4.924214 45 H 4.091562 8.405231 10.096618 5.634338 7.117414 46 H 2.458077 5.626157 7.794974 5.655193 4.718199 47 H 5.835736 9.765860 11.626202 3.488179 8.885233 48 H 4.848439 7.527340 9.715663 3.493030 7.128380 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082940 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863950 4.489796 17 C 3.555957 3.645979 1.394717 3.616388 4.904883 18 C 3.670941 4.385929 5.882256 4.290350 2.217115 19 C 4.451207 4.387506 2.448527 4.884611 5.827831 20 C 4.733973 4.805460 2.437880 4.682200 6.159808 21 C 4.826382 2.529662 3.451430 6.031448 5.402812 22 C 3.915480 4.530435 6.172733 4.771726 2.436427 23 C 5.072797 5.079145 2.793636 5.204053 6.524028 24 C 4.935869 5.490837 7.009847 5.344606 3.583562 25 C 5.611927 3.472435 4.080329 6.529031 6.168005 26 C 6.158713 6.669431 8.315886 6.586313 4.723244 27 C 5.211502 5.672396 6.991367 5.420268 4.117484 28 C 7.349475 7.778481 9.410132 7.667376 5.971330 29 C 6.572355 6.939306 8.257678 6.687233 5.502448 30 C 7.529361 7.897824 9.386759 7.713471 6.299076 31 C 8.909714 9.219959 10.687356 9.026569 7.716496 32 H 1.094018 2.828866 2.627412 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173567 2.617411 34 H 2.742321 1.089221 2.867182 4.223691 3.050069 35 H 2.163913 4.176488 3.550957 1.090368 2.747185 36 H 2.171227 4.247191 2.714197 1.092635 3.446216 37 H 2.164487 4.705739 4.023710 1.092572 2.726992 38 H 3.221839 2.417876 2.722722 3.769854 3.749322 39 H 3.734434 3.886459 2.127910 3.601461 4.925732 40 H 5.168283 5.065817 3.424042 5.673248 6.472388 41 H 5.612470 5.716070 3.422344 5.377189 7.015081 42 H 4.980530 2.865937 3.743287 6.268890 5.552623 43 H 4.951117 5.401045 7.171644 5.816141 3.496374 44 H 6.468723 4.455439 4.879423 7.253234 7.020773 45 H 6.341733 6.891273 8.599829 6.866332 4.849561 46 H 4.559783 5.025053 6.126364 4.693630 3.710017 47 H 8.288346 8.705797 10.403385 8.627823 6.867906 48 H 7.036815 7.339123 8.491969 7.036371 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621681 6.789943 0.000000 19 C 1.383619 2.782381 7.983387 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487642 4.161120 6.813671 4.212248 4.793788 22 C 6.644310 7.271893 1.367388 7.998519 8.540141 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888412 7.760676 1.475648 9.242645 9.133603 25 C 4.662731 4.193663 7.295959 5.277357 4.855292 26 C 9.112947 9.125327 2.510953 10.478897 10.492746 27 C 8.055385 7.514496 2.481610 9.363017 8.893292 28 C 10.298846 10.110876 3.780989 11.657795 11.491547 29 C 9.372014 8.678040 3.761300 10.661642 10.045529 30 C 10.417450 9.913663 4.270406 11.743405 11.291773 31 C 11.763997 11.131999 5.706261 13.075025 12.499807 32 H 2.754739 3.832049 4.311445 3.978482 4.800755 33 H 4.136267 4.474364 3.591141 5.461128 5.727017 34 H 2.925695 4.169655 4.659761 4.208703 5.169073 35 H 4.587824 3.832101 4.098137 5.611681 4.994789 36 H 3.412844 2.987127 5.353036 4.197503 3.843645 37 H 4.583995 4.616383 4.323895 5.549648 5.573304 38 H 4.000691 2.892918 4.896592 5.052337 4.206135 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638621 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383804 4.640792 7.060554 4.035264 5.154158 43 H 7.560147 8.308715 2.211072 8.903833 9.563802 44 H 5.548154 4.734382 8.026696 6.045168 5.287512 45 H 9.254173 9.528921 2.741252 10.620368 10.868865 46 H 7.274268 6.540492 2.666888 8.539881 7.911074 47 H 11.240561 11.147391 4.656992 12.607110 12.525797 48 H 9.695847 8.747320 4.628862 10.931709 10.082727 21 22 23 24 25 21 C 0.000000 22 C 6.862504 0.000000 23 C 4.793715 8.833709 0.000000 24 C 7.811135 2.540007 9.774892 0.000000 25 C 2.087925 7.700483 5.339136 7.992432 0.000000 26 C 8.931676 3.037015 11.082742 1.399785 9.188717 27 C 7.878734 3.763274 9.707776 1.399728 7.698301 28 C 9.957192 4.417221 12.178444 2.421143 10.001331 29 C 9.021325 4.947065 10.936420 2.420534 8.646563 30 C 9.999409 5.212813 12.114623 2.794988 9.757080 31 C 11.228723 6.624935 13.385362 4.230868 10.833708 32 H 4.830910 4.224760 4.834276 5.692924 5.969448 33 H 3.244511 3.825854 6.113913 4.578337 3.881779 34 H 2.647959 4.482023 5.158035 5.913664 4.134851 35 H 6.334692 4.872573 5.753846 4.900599 6.506165 36 H 6.022782 5.793857 4.352264 6.403395 6.492636 37 H 6.910362 4.664206 5.962955 5.391214 7.550670 38 H 3.711068 5.643529 5.102304 5.563294 3.195960 39 H 4.619206 7.250476 3.371472 7.377848 4.220343 40 H 4.692910 8.503455 2.160548 9.962294 5.997876 41 H 5.606978 9.411281 2.142773 9.805368 5.342058 42 H 1.080417 6.904662 4.870592 8.178485 3.147410 43 H 7.598931 1.079762 9.802715 2.944434 8.502134 44 H 3.131663 8.541828 5.902468 8.587341 1.080221 45 H 9.148767 2.750428 11.338871 2.161118 9.630573 46 H 7.193324 4.020104 8.789899 2.144556 6.896498 47 H 10.856450 5.083091 13.175902 3.404637 10.961718 48 H 9.290584 5.885376 11.076342 3.404059 8.677600 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807956 6.138678 8.075135 7.516944 8.387215 33 H 5.718873 4.781606 6.787701 6.016340 6.916896 34 H 6.978580 6.316650 8.182708 7.624141 8.468765 35 H 6.199232 4.730714 7.145892 5.910435 7.024135 36 H 7.666246 6.397471 8.729708 7.633960 8.718061 37 H 6.498503 5.637286 7.608774 6.883706 7.779352 38 H 6.920272 5.144976 7.755569 6.216007 7.451761 39 H 8.770521 6.954154 9.648409 8.025146 9.319312 40 H 11.140752 10.190187 12.368398 11.516009 12.542540 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231416 8.412692 10.340127 9.613909 10.515492 43 H 2.935197 4.300471 4.264967 5.302314 5.289527 44 H 9.786361 8.143318 10.491161 8.971736 10.120257 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229700 3.324491 0.000000 34 H 9.832226 2.600318 1.779572 0.000000 35 H 8.272791 3.058828 4.255707 4.717502 0.000000 36 H 10.003952 2.497817 4.736510 4.539457 1.776682 37 H 9.097646 2.479705 4.891959 4.857301 1.774825 38 H 8.616263 4.034446 2.553444 3.474544 3.463086 39 H 10.468844 4.281067 4.507420 4.623641 3.497836 40 H 13.900808 4.514713 6.141009 4.682632 6.493142 41 H 12.953331 5.773575 6.576044 6.170923 5.545561 42 H 11.793680 4.750617 3.640970 2.545056 6.731803 43 H 6.630670 5.161703 4.657660 5.256106 5.930990 44 H 11.100957 6.907146 4.770756 5.186336 7.115281 45 H 4.585071 6.837362 5.980174 7.034239 6.637935 46 H 4.601957 5.569616 4.236446 5.782402 3.917466 47 H 2.672986 8.953386 7.704746 9.042225 8.149789 48 H 2.675109 8.045881 6.466924 8.128934 6.150970 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805638 0.000000 39 H 3.106214 4.656186 2.418283 0.000000 40 H 5.015896 6.213991 6.027254 4.947688 0.000000 41 H 4.496408 6.265191 4.757437 2.498574 4.295687 42 H 6.249202 7.040896 4.525799 5.268867 4.283318 43 H 6.834156 5.632770 6.630888 8.308574 9.340944 44 H 7.179365 8.307598 3.721486 4.599633 6.795816 45 H 7.954313 6.668948 7.476470 9.284420 11.194587 46 H 5.593610 5.068829 4.187049 5.924865 9.419180 47 H 9.702675 8.500455 8.802334 10.710313 13.280690 48 H 7.897330 7.325013 6.270116 7.989279 11.843302 41 42 43 44 45 41 H 0.000000 42 H 6.057145 0.000000 43 H 10.454127 7.573264 0.000000 44 H 5.576995 4.162660 9.346206 0.000000 45 H 11.632314 9.326114 2.300809 10.309597 0.000000 46 H 8.412645 7.795463 4.762595 7.312914 4.292191 47 H 13.167651 11.193217 4.724833 11.460970 2.458079 48 H 10.446752 9.977038 6.318499 8.879629 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832794 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0786811135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0364975672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3652 2930. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1432 723. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000017 -0.000001362 -0.000000995 2 9 -0.000000018 -0.000000991 -0.000000469 3 9 -0.000000045 0.000000729 -0.000000368 4 8 -0.000000023 0.000000700 0.000000140 5 7 0.000000041 -0.000000514 0.000001339 6 7 0.000000142 -0.000000150 -0.000000607 7 7 -0.000000056 0.000000242 0.000001535 8 7 0.000000035 -0.000000428 0.000001937 9 7 -0.000000006 0.000000905 0.000000513 10 6 -0.000000007 0.000000013 0.000000082 11 6 -0.000000043 -0.000000089 -0.000000859 12 6 0.000000011 -0.000000586 0.000000546 13 6 0.000000009 0.000000241 -0.000000303 14 6 -0.000000021 0.000000429 -0.000001366 15 6 -0.000000038 -0.000000584 -0.000000569 16 6 -0.000000020 -0.000000323 -0.000000177 17 6 0.000000014 0.000000959 -0.000000008 18 6 -0.000000049 -0.000000547 -0.000000551 19 6 0.000000049 -0.000000139 -0.000000386 20 6 -0.000000069 0.000001124 -0.000000110 21 6 0.000000109 -0.000000771 0.000001491 22 6 0.000000094 -0.000001382 -0.000000604 23 6 0.000000042 0.000000602 -0.000000357 24 6 0.000000066 -0.000000274 -0.000000300 25 6 -0.000000080 0.000000390 0.000002082 26 6 0.000000046 -0.000000665 -0.000000373 27 6 -0.000000037 0.000000424 -0.000000013 28 6 -0.000000030 -0.000000361 -0.000000175 29 6 0.000000052 0.000000693 0.000000222 30 6 0.000000044 0.000000361 0.000000049 31 6 -0.000000118 0.000000633 0.000000366 32 1 0.000000045 -0.000000585 -0.000001018 33 1 -0.000000005 -0.000000590 0.000000640 34 1 0.000000022 -0.000001071 0.000000284 35 1 -0.000000001 0.000000907 -0.000001119 36 1 -0.000000019 0.000000739 -0.000001413 37 1 -0.000000023 0.000000298 -0.000001863 38 1 -0.000000023 0.000000751 0.000000716 39 1 -0.000000034 0.000001377 0.000000094 40 1 0.000000006 -0.000000582 -0.000000546 41 1 -0.000000037 0.000001693 -0.000000054 42 1 0.000000010 -0.000001215 0.000001258 43 1 0.000000041 -0.000001753 -0.000000748 44 1 -0.000000018 0.000000644 0.000002477 45 1 0.000000000 -0.000001202 -0.000000643 46 1 -0.000000026 0.000000697 0.000000043 47 1 0.000000019 -0.000000640 -0.000000248 48 1 -0.000000037 0.000001251 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000039 Search for a local minimum. Step number 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 25 26 34 64 83 85 88 113 DE= 2.41D-11 DEPred=-8.07D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00184 0.00242 0.00255 0.00389 0.00452 Eigenvalues --- 0.00564 0.01032 0.01181 0.01492 0.01576 Eigenvalues --- 0.01650 0.01818 0.01904 0.01976 0.02099 Eigenvalues --- 0.02148 0.02155 0.02167 0.02181 0.02192 Eigenvalues --- 0.02201 0.02209 0.02214 0.02241 0.02273 Eigenvalues --- 0.02276 0.02284 0.02344 0.02388 0.02466 Eigenvalues --- 0.02520 0.02920 0.03098 0.03867 0.04733 Eigenvalues --- 0.04843 0.05088 0.05292 0.05599 0.05674 Eigenvalues --- 0.05685 0.05834 0.06515 0.06805 0.07318 Eigenvalues --- 0.07943 0.08269 0.08383 0.09229 0.12232 Eigenvalues --- 0.13358 0.14283 0.15244 0.15633 0.15696 Eigenvalues --- 0.15892 0.15955 0.15974 0.15994 0.16005 Eigenvalues --- 0.16010 0.16030 0.16095 0.16381 0.16801 Eigenvalues --- 0.17376 0.18787 0.20111 0.21562 0.21905 Eigenvalues --- 0.22451 0.22711 0.22832 0.23431 0.23788 Eigenvalues --- 0.24109 0.24228 0.24548 0.24870 0.25209 Eigenvalues --- 0.25541 0.25874 0.26293 0.26966 0.27203 Eigenvalues --- 0.28369 0.28662 0.29700 0.31284 0.31386 Eigenvalues --- 0.32373 0.33191 0.33622 0.34020 0.34367 Eigenvalues --- 0.34512 0.34606 0.34840 0.34935 0.35262 Eigenvalues --- 0.35412 0.35475 0.35490 0.35533 0.35645 Eigenvalues --- 0.35661 0.35777 0.36138 0.36251 0.36357 Eigenvalues --- 0.36835 0.38409 0.41500 0.42014 0.42350 Eigenvalues --- 0.43018 0.43278 0.44149 0.45690 0.46220 Eigenvalues --- 0.46721 0.46910 0.47345 0.47577 0.47713 Eigenvalues --- 0.47892 0.48894 0.49800 0.50212 0.51286 Eigenvalues --- 0.52762 0.53399 0.55059 0.55942 0.61116 Eigenvalues --- 0.62886 0.65092 1.27593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.44819285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84049809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 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2.11217 A59 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 -0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 0.00000 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0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.156762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719691 2.594770 2 9 0 -3.548505 -0.954851 1.778524 3 9 0 -6.994529 -0.945080 -1.383005 4 8 0 -0.814692 0.222596 -1.278021 5 7 0 -2.097958 2.014386 0.698586 6 7 0 1.549814 -1.063088 0.252815 7 7 0 -1.832688 2.723076 -0.422905 8 7 0 -3.638143 3.568442 0.633397 9 7 0 8.612157 1.019670 -1.665188 10 6 0 -1.509664 -0.228783 -0.144024 11 6 0 -0.881542 -1.592046 0.276927 12 6 0 -1.347340 0.810984 0.992399 13 6 0 -2.997373 -0.431836 -0.467394 14 6 0 -0.813225 -2.562897 -0.906241 15 6 0 0.483073 -1.423729 0.893566 16 6 0 -3.942579 -0.781209 0.494754 17 6 0 -3.470305 -0.266414 -1.769011 18 6 0 2.649743 -0.992351 1.080794 19 6 0 -5.287165 -0.959102 0.221176 20 6 0 -4.810816 -0.435678 -2.096709 21 6 0 -3.181666 2.524958 1.303412 22 6 0 2.404306 -1.311070 2.387671 23 6 0 -5.698475 -0.778912 -1.090281 24 6 0 3.943161 -0.575761 0.505415 25 6 0 -2.782862 3.642506 -0.414573 26 6 0 5.141584 -0.713970 1.215398 27 6 0 3.975166 -0.026246 -0.781538 28 6 0 6.343824 -0.303492 0.662325 29 6 0 5.172805 0.385622 -1.344640 30 6 0 6.363290 0.250372 -0.622609 31 6 0 7.607160 0.675811 -1.200143 32 1 0 -1.539509 -2.010872 1.044091 33 1 0 -0.290331 1.069781 1.080949 34 1 0 -1.705027 0.422718 1.945138 35 1 0 -0.146063 -2.170478 -1.674229 36 1 0 -1.805644 -2.709199 -1.339312 37 1 0 -0.434465 -3.531937 -0.572749 38 1 0 -0.993023 1.173791 -1.371697 39 1 0 -2.753563 -0.004774 -2.537702 40 1 0 -5.985369 -1.226434 1.003850 41 1 0 -5.166830 -0.304931 -3.111214 42 1 0 -3.589802 2.111632 2.214393 43 1 0 3.087506 -1.316019 3.223793 44 1 0 -2.853487 4.391702 -1.189553 45 1 0 5.144377 -1.157897 2.205012 46 1 0 3.046703 0.073321 -1.331479 47 1 0 7.268799 -0.414896 1.216616 48 1 0 5.191315 0.813087 -2.340781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606251 4.266449 6.290062 0.000000 5 N 5.064249 3.476597 6.088339 2.960449 0.000000 6 N 2.560557 5.322815 8.700324 3.096342 4.793308 7 N 5.959195 4.617084 6.404824 2.831950 1.352905 8 N 7.145793 4.666854 5.975206 4.777037 2.188951 9 N 9.352721 12.792169 15.732403 9.468405 11.012876 10 C 3.850639 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367303 2.390661 3.829337 12 C 3.656291 2.929384 6.373150 2.405145 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855252 14 C 3.925563 4.156385 6.407274 2.810195 5.017722 15 C 1.747183 4.154109 7.831118 3.018339 4.303530 16 C 5.225515 1.354072 3.587092 3.732832 3.355522 17 C 6.241873 3.614563 3.609674 2.744536 3.629658 18 C 2.536185 6.237509 9.954121 4.363761 5.632692 19 C 6.530945 2.334156 2.342795 4.862820 4.386409 20 C 7.387509 4.108576 2.353183 4.131898 4.601748 21 C 5.927763 3.531200 5.813427 4.191329 1.341984 22 C 1.717087 5.994491 10.133610 5.113842 5.846542 23 C 7.486019 3.589340 1.339051 4.988947 4.895536 24 C 3.984184 7.608520 11.105656 5.143460 6.575811 25 C 7.091302 5.150881 6.302535 4.039185 2.087819 26 C 4.712210 8.711647 12.413314 6.524686 7.753838 27 C 4.967133 8.001366 11.024529 4.821946 6.575545 28 C 6.085796 9.976390 13.509504 7.435460 8.754288 29 C 6.286279 9.360143 12.239946 5.990087 7.726037 30 C 6.763712 10.269455 13.432746 7.207896 8.743571 31 C 8.195602 11.661063 14.692517 8.434398 9.979293 32 H 2.780063 2.385506 6.064978 3.302415 4.078473 33 H 3.339755 3.898903 7.421388 2.560745 2.075090 34 H 3.322112 2.307351 6.397362 3.349850 2.059537 35 H 4.385147 4.997586 6.963325 2.516118 5.191650 36 H 4.794233 3.979473 5.480744 3.095346 5.152741 37 H 3.836545 4.676228 7.098083 3.839075 5.928339 38 H 5.209734 4.580993 6.364576 0.972290 2.492700 39 H 6.446267 4.490478 4.494808 2.323298 3.870450 40 H 6.937738 2.571416 2.606653 5.834597 5.070312 41 H 8.340399 5.191427 2.595570 4.751841 5.414036 42 H 5.801111 3.097580 5.820389 4.844239 2.129021 43 H 2.454607 6.801169 11.090880 6.153114 6.660128 44 H 8.040611 6.154524 6.757729 4.641762 3.128502 45 H 4.447791 8.705706 12.659866 7.039019 8.048859 46 H 4.889546 7.363833 10.092876 3.864649 5.861436 47 H 6.789965 10.845339 14.507986 8.483657 9.690507 48 H 7.106667 9.822359 12.349222 6.127826 7.988390 6 7 8 9 10 6 N 0.000000 7 N 5.121812 0.000000 8 N 6.964970 2.256122 0.000000 9 N 7.608765 10.655498 12.722012 0.000000 10 C 3.195927 2.982547 4.421959 10.311345 0.000000 11 C 2.488347 4.473782 5.861447 10.036094 1.558918 12 C 3.528829 2.427909 3.602809 10.310087 1.548844 13 C 4.646944 3.363323 4.198161 11.761069 1.535929 14 C 3.029321 5.405037 6.924158 10.111805 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504941 4.192107 4.362496 12.865843 2.575323 17 C 5.470289 3.664811 4.528338 12.151159 2.546784 18 C 1.378549 6.013126 7.780649 6.865787 4.402713 19 C 6.837842 5.089861 4.836098 14.165629 3.864744 20 C 6.809664 4.652805 4.986142 13.508532 3.841014 21 C 6.030318 2.199810 1.321419 12.254498 3.531820 22 C 2.312847 6.490438 7.962305 7.771450 4.785393 23 C 7.377150 5.258671 5.110334 14.434666 4.329455 24 C 2.455485 6.715991 8.641005 5.390403 5.502314 25 C 6.431182 1.322215 1.354708 11.759666 4.084251 26 C 3.734871 7.945929 9.785775 4.831994 6.806066 27 C 2.833243 6.435725 8.537348 4.834921 5.525469 28 C 4.871060 8.785965 10.706651 3.509047 7.895129 29 C 4.216242 7.442460 9.574747 3.511966 6.817211 30 C 5.065679 8.563189 10.612060 2.595417 7.902028 31 C 6.467326 9.690517 11.755256 1.159536 9.222264 32 H 3.326909 4.964705 5.975088 10.935296 2.142043 33 H 2.936166 2.715479 4.201363 9.316548 2.161850 34 H 3.957975 3.303872 3.918313 10.946921 2.197092 35 H 2.795676 5.325165 7.103165 9.321134 2.823316 36 H 4.062468 5.509097 6.830696 11.069834 2.769257 37 H 3.273245 6.411136 7.882494 10.185868 3.500098 38 H 3.756153 2.001382 4.092850 9.610898 1.934247 39 H 5.236990 3.572331 4.858624 11.445102 2.706873 40 H 7.574280 5.905846 5.351405 15.008547 4.727034 41 H 7.550152 5.245220 5.600180 13.917831 4.710083 42 H 6.351558 3.227485 2.150391 12.850344 3.920032 43 H 3.354874 7.336279 8.706461 7.738174 5.801572 44 H 7.157110 2.100975 2.148626 11.960678 4.924213 45 H 4.091570 8.405197 10.096579 5.634337 7.117407 46 H 2.458066 5.626292 7.795112 5.655193 4.718241 47 H 5.835740 9.765857 11.626200 3.488179 8.885235 48 H 4.848433 7.527478 9.715814 3.493030 7.128418 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863943 4.489797 17 C 3.555960 3.645976 1.394717 3.616391 4.904884 18 C 3.670941 4.385944 5.882260 4.290346 2.217115 19 C 4.451206 4.387505 2.448527 4.884605 5.827832 20 C 4.733976 4.805457 2.437880 4.682201 6.159809 21 C 4.826383 2.529662 3.451428 6.031447 5.402815 22 C 3.915480 4.530425 6.172729 4.771732 2.436427 23 C 5.072798 5.079143 2.793636 5.204050 6.524030 24 C 4.935869 5.490867 7.009856 5.344594 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168005 26 C 6.158717 6.669434 8.315889 6.586322 4.723247 27 C 5.211497 5.672467 6.991387 5.420225 4.117481 28 C 7.349478 7.778497 9.410138 7.667377 5.971332 29 C 6.572349 6.939379 8.257700 6.687191 5.502446 30 C 7.529361 7.897871 9.386773 7.713449 6.299076 31 C 8.909713 9.220010 10.687372 9.026544 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173570 2.617414 34 H 2.742322 1.089221 2.867182 4.223691 3.050074 35 H 2.163913 4.176492 3.550956 1.090368 2.747183 36 H 2.171226 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417875 2.722723 3.769856 3.749318 39 H 3.734439 3.886456 2.127910 3.601468 4.925733 40 H 5.168282 5.065818 3.424042 5.673240 6.472389 41 H 5.612474 5.716066 3.422344 5.377192 7.015082 42 H 4.980530 2.865937 3.743286 6.268888 5.552627 43 H 4.951116 5.401030 7.171638 5.816149 3.496374 44 H 6.468723 4.455439 4.879420 7.253233 7.020773 45 H 6.341743 6.891249 8.599826 6.866363 4.849568 46 H 4.559773 5.025154 6.126392 4.693561 3.710011 47 H 8.288351 8.705798 10.403387 8.627835 6.867910 48 H 7.036807 7.339217 8.491997 7.036311 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789945 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487644 4.161112 6.813688 4.212248 4.793779 22 C 6.644309 7.271888 1.367388 7.998519 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888423 7.760681 1.475648 9.242654 9.133607 25 C 4.662733 4.193653 7.295972 5.277357 4.855281 26 C 9.112951 9.125329 2.510953 10.478901 10.492748 27 C 8.055407 7.514507 2.481610 9.363035 8.893300 28 C 10.298854 10.110880 3.780989 11.657802 11.491551 29 C 9.372038 8.678052 3.761301 10.661662 10.045538 30 C 10.417467 9.913672 4.270407 11.743420 11.291780 31 C 11.764016 11.132009 5.706262 13.075041 12.499815 32 H 2.754739 3.832056 4.311445 3.978484 4.800762 33 H 4.136267 4.474362 3.591159 5.461128 5.727015 34 H 2.925695 4.169653 4.659778 4.208703 5.169070 35 H 4.587819 3.832105 4.098129 5.611677 4.994791 36 H 3.412834 2.987129 5.353032 4.197494 3.843645 37 H 4.583986 4.616385 4.323892 5.549639 5.573305 38 H 4.000694 2.892918 4.896593 5.052339 4.206135 39 H 3.348493 1.083079 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383806 4.640785 7.060572 4.035264 5.154150 43 H 7.560144 8.308709 2.211072 8.903831 9.563798 44 H 5.548156 4.734372 8.026708 6.045167 5.287501 45 H 9.254169 9.528921 2.741254 10.620366 10.868867 46 H 7.274298 6.540508 2.666888 8.539906 7.911085 47 H 11.240564 11.147393 4.656993 12.607113 12.525800 48 H 9.695878 8.747337 4.628862 10.931734 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862493 0.000000 23 C 4.793710 8.833708 0.000000 24 C 7.811172 2.540008 9.774899 0.000000 25 C 2.087925 7.700467 5.339130 7.992467 0.000000 26 C 8.931679 3.037012 11.082746 1.399785 9.188718 27 C 7.878827 3.763278 9.707788 1.399728 7.698399 28 C 9.957213 4.417220 12.178449 2.421144 10.001350 29 C 9.021426 4.947070 10.936433 2.420534 8.646673 30 C 9.999475 5.212816 12.114632 2.794989 9.757149 31 C 11.228798 6.624938 13.385373 4.230869 10.833788 32 H 4.830909 4.224761 4.834281 5.692924 5.969448 33 H 3.244511 3.825839 6.113912 4.578373 3.881779 34 H 2.647959 4.482017 5.158033 5.913695 4.134851 35 H 6.334694 4.872576 5.753844 4.900584 6.506168 36 H 6.022776 5.793863 4.352259 6.403384 6.492631 37 H 6.910360 4.664221 5.962951 5.391198 7.550670 38 H 3.711068 5.643512 5.102305 5.563307 3.195960 39 H 4.619197 7.250471 3.371472 7.377852 4.220330 40 H 4.692913 8.503456 2.160548 9.962304 5.997878 41 H 5.606967 9.411278 2.142773 9.805370 5.342044 42 H 1.080417 6.904654 4.870587 8.178522 3.147410 43 H 7.598913 1.079762 9.802712 2.944436 8.502111 44 H 3.131663 8.541811 5.902462 8.587376 1.080221 45 H 9.148732 2.750421 11.338872 2.161119 9.630535 46 H 7.193452 4.020110 8.789915 2.144556 6.896639 47 H 10.856450 5.083089 13.175905 3.404638 10.961714 48 H 9.290719 5.885382 11.076359 3.404059 8.677752 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075136 7.516939 8.387213 33 H 5.718876 4.781694 6.787720 6.016429 6.916952 34 H 6.978586 6.316718 8.182726 7.624211 8.468812 35 H 6.199240 4.730662 7.145891 5.910384 7.024108 36 H 7.666255 6.397431 8.729709 7.633918 8.718039 37 H 6.498518 5.637226 7.608776 6.883645 7.779320 38 H 6.920268 5.145025 7.755575 6.216058 7.451790 39 H 8.770523 6.954162 9.648413 8.025156 9.319318 40 H 11.140756 10.190207 12.368406 11.516031 12.542556 41 H 11.187059 9.438281 12.113413 10.512169 11.808691 42 H 9.231421 8.412781 10.340149 9.614007 10.515557 43 H 2.935191 4.300480 4.264966 5.302323 5.289532 44 H 9.786360 8.143418 10.491179 8.971850 10.120328 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229761 3.324488 0.000000 34 H 9.832278 2.600316 1.779572 0.000000 35 H 8.272762 3.058828 4.255713 4.717504 0.000000 36 H 10.003926 2.497819 4.736510 4.539454 1.776682 37 H 9.097610 2.479704 4.891962 4.857301 1.774825 38 H 8.616296 4.034446 2.553442 3.474543 3.463091 39 H 10.468851 4.281075 4.507418 4.623638 3.497844 40 H 13.900826 4.514713 6.141010 4.682633 6.493136 41 H 12.953335 5.773583 6.576040 6.170919 5.545565 42 H 11.793753 4.750616 3.640970 2.545055 6.731804 43 H 6.630676 5.161704 4.657639 5.256096 5.930993 44 H 11.101041 6.907146 4.770756 5.186336 7.115284 45 H 4.585070 6.837370 5.980144 7.034218 6.637966 46 H 4.601957 5.569608 4.236571 5.782494 3.917380 47 H 2.672986 8.953390 7.704747 9.042229 8.149800 48 H 2.675109 8.045874 6.467037 8.129023 6.150898 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805640 0.000000 39 H 3.106220 4.656193 2.418281 0.000000 40 H 5.015885 6.213980 6.027256 4.947688 0.000000 41 H 4.496412 6.265194 4.757437 2.498573 4.295687 42 H 6.249197 7.040894 4.525799 5.268860 4.283321 43 H 6.834164 5.632788 6.630867 8.308566 9.340944 44 H 7.179360 8.307597 3.721486 4.599619 6.795819 45 H 7.954343 6.668995 7.476450 9.284422 11.194585 46 H 5.593546 5.068736 4.187128 5.924877 9.419206 47 H 9.702686 8.500474 8.802329 10.710315 13.280694 48 H 7.897270 7.324928 6.270189 7.989290 11.843329 41 42 43 44 45 41 H 0.000000 42 H 6.057135 0.000000 43 H 10.454123 7.573251 0.000000 44 H 5.576979 4.162660 9.346181 0.000000 45 H 11.632317 9.326082 2.300790 10.309557 0.000000 46 H 8.412649 7.795584 4.762607 7.313057 4.292191 47 H 13.167653 11.193218 4.724827 11.460965 2.458078 48 H 10.446755 9.977167 6.318511 8.879789 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832804 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779778232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357942862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000002 -0.000001449 -0.000000946 2 9 -0.000000008 -0.000001007 -0.000000438 3 9 -0.000000035 0.000000729 -0.000000371 4 8 0.000000029 0.000000684 0.000000140 5 7 0.000000063 -0.000000307 0.000001261 6 7 0.000000030 -0.000000110 -0.000000496 7 7 -0.000000088 0.000000212 0.000001521 8 7 0.000000093 -0.000000390 0.000001964 9 7 -0.000000008 0.000000937 0.000000515 10 6 -0.000000016 0.000000001 -0.000000018 11 6 -0.000000026 -0.000000156 -0.000000775 12 6 -0.000000012 -0.000000496 0.000000524 13 6 -0.000000022 0.000000235 -0.000000247 14 6 -0.000000005 0.000000452 -0.000001355 15 6 0.000000041 -0.000000545 -0.000000699 16 6 -0.000000030 -0.000000311 -0.000000264 17 6 -0.000000013 0.000000930 -0.000000046 18 6 -0.000000046 -0.000000616 -0.000000543 19 6 0.000000027 -0.000000133 -0.000000389 20 6 -0.000000059 0.000001129 -0.000000112 21 6 -0.000000010 -0.000000862 0.000001548 22 6 0.000000083 -0.000001315 -0.000000683 23 6 0.000000032 0.000000595 -0.000000340 24 6 -0.000000026 -0.000000276 -0.000000331 25 6 -0.000000020 0.000000327 0.000002079 26 6 0.000000080 -0.000000685 -0.000000406 27 6 0.000000006 0.000000466 -0.000000066 28 6 0.000000002 -0.000000362 -0.000000191 29 6 -0.000000024 0.000000725 0.000000264 30 6 0.000000011 0.000000356 0.000000116 31 6 -0.000000084 0.000000597 0.000000332 32 1 0.000000037 -0.000000587 -0.000001047 33 1 0.000000018 -0.000000601 0.000000645 34 1 0.000000028 -0.000001082 0.000000324 35 1 -0.000000020 0.000000914 -0.000001127 36 1 -0.000000013 0.000000723 -0.000001395 37 1 -0.000000009 0.000000315 -0.000001867 38 1 -0.000000061 0.000000727 0.000000695 39 1 0.000000013 0.000001372 0.000000107 40 1 0.000000006 -0.000000562 -0.000000529 41 1 -0.000000037 0.000001674 -0.000000042 42 1 0.000000014 -0.000001204 0.000001287 43 1 0.000000054 -0.000001770 -0.000000691 44 1 -0.000000013 0.000000627 0.000002493 45 1 0.000000031 -0.000001246 -0.000000645 46 1 0.000000008 0.000000733 0.000000077 47 1 0.000000012 -0.000000698 -0.000000275 48 1 -0.000000036 0.000001306 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002493 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000041 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 25 26 34 64 72 83 85 88 114 DE= -2.32D-11 DEPred=-2.16D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00204 0.00214 0.00275 0.00373 0.00481 Eigenvalues --- 0.00564 0.00954 0.01086 0.01470 0.01572 Eigenvalues --- 0.01669 0.01806 0.01873 0.01982 0.02096 Eigenvalues --- 0.02115 0.02150 0.02166 0.02179 0.02190 Eigenvalues --- 0.02206 0.02208 0.02216 0.02241 0.02273 Eigenvalues --- 0.02276 0.02284 0.02337 0.02381 0.02429 Eigenvalues --- 0.02514 0.02950 0.03267 0.03849 0.04652 Eigenvalues --- 0.04851 0.05100 0.05311 0.05578 0.05664 Eigenvalues --- 0.05689 0.05890 0.06291 0.06553 0.07626 Eigenvalues --- 0.08035 0.08250 0.09019 0.09209 0.12094 Eigenvalues --- 0.12461 0.14342 0.15179 0.15478 0.15651 Eigenvalues --- 0.15881 0.15958 0.15977 0.15992 0.16004 Eigenvalues --- 0.16013 0.16038 0.16098 0.16313 0.16649 Eigenvalues --- 0.17299 0.18471 0.20132 0.20939 0.21909 Eigenvalues --- 0.22457 0.22729 0.22812 0.23407 0.23669 Eigenvalues --- 0.24084 0.24181 0.24547 0.24862 0.25242 Eigenvalues --- 0.25489 0.25865 0.26321 0.26817 0.27223 Eigenvalues --- 0.28116 0.28905 0.29681 0.30970 0.31372 Eigenvalues --- 0.31975 0.33004 0.33207 0.34019 0.34347 Eigenvalues --- 0.34515 0.34606 0.34839 0.34963 0.35114 Eigenvalues --- 0.35333 0.35437 0.35490 0.35517 0.35622 Eigenvalues --- 0.35647 0.35669 0.36017 0.36190 0.36357 Eigenvalues --- 0.37583 0.38370 0.40612 0.41720 0.42353 Eigenvalues --- 0.42994 0.43281 0.44125 0.45752 0.46236 Eigenvalues --- 0.46382 0.46731 0.47283 0.47461 0.47798 Eigenvalues --- 0.47887 0.48902 0.49752 0.50132 0.51219 Eigenvalues --- 0.52655 0.53431 0.54839 0.56051 0.60676 Eigenvalues --- 0.62183 0.64330 1.27572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.51266701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03770568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30169 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.929052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719753 2.594762 2 9 0 -3.548498 -0.954807 1.778543 3 9 0 -6.994545 -0.945052 -1.382960 4 8 0 -0.814694 0.222548 -1.278046 5 7 0 -2.097917 2.014389 0.698545 6 7 0 1.549803 -1.063099 0.252818 7 7 0 -1.832654 2.723052 -0.422964 8 7 0 -3.638083 3.568462 0.633346 9 7 0 8.612124 1.019786 -1.665139 10 6 0 -1.509661 -0.228804 -0.144034 11 6 0 -0.881551 -1.592068 0.276932 12 6 0 -1.347313 0.810980 0.992370 13 6 0 -2.997375 -0.431846 -0.467390 14 6 0 -0.813246 -2.562934 -0.906224 15 6 0 0.483067 -1.423757 0.893567 16 6 0 -3.942579 -0.781186 0.494773 17 6 0 -3.470313 -0.266445 -1.769007 18 6 0 2.649736 -0.992376 1.080792 19 6 0 -5.287169 -0.959064 0.221208 20 6 0 -4.810829 -0.435697 -2.096692 21 6 0 -3.181610 2.524987 1.303376 22 6 0 2.404308 -1.311126 2.387664 23 6 0 -5.698485 -0.778896 -1.090251 24 6 0 3.943148 -0.575763 0.505419 25 6 0 -2.782816 3.642495 -0.414637 26 6 0 5.141583 -0.714044 1.215370 27 6 0 3.975137 -0.026150 -0.781493 28 6 0 6.343818 -0.303537 0.662309 29 6 0 5.172771 0.385748 -1.344583 30 6 0 6.363267 0.250428 -0.622583 31 6 0 7.607132 0.675899 -1.200105 32 1 0 -1.539520 -2.010878 1.044103 33 1 0 -0.290300 1.069763 1.080905 34 1 0 -1.704997 0.422735 1.945118 35 1 0 -0.146077 -2.170533 -1.674215 36 1 0 -1.805667 -2.709226 -1.339296 37 1 0 -0.434502 -3.531975 -0.572719 38 1 0 -0.993020 1.173743 -1.371738 39 1 0 -2.753572 -0.004832 -2.537708 40 1 0 -5.985372 -1.226369 1.003892 41 1 0 -5.166848 -0.304968 -3.111198 42 1 0 -3.589739 2.111687 2.214373 43 1 0 3.087514 -1.316085 3.223781 44 1 0 -2.853442 4.391676 -1.189632 45 1 0 5.144386 -1.158054 2.204948 46 1 0 3.046666 0.073468 -1.331409 47 1 0 7.268802 -0.414997 1.216573 48 1 0 5.191269 0.813289 -2.340691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441148 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606274 4.266449 6.290060 0.000000 5 N 5.064288 3.476594 6.088343 2.960450 0.000000 6 N 2.560556 5.322804 8.700321 3.096333 4.793273 7 N 5.959237 4.617077 6.404818 2.831947 1.352905 8 N 7.145832 4.666848 5.975210 4.777038 2.188951 9 N 9.352717 12.792134 15.732397 9.468385 11.012775 10 C 3.850657 2.894865 5.668501 1.404522 2.467367 11 C 2.837047 3.126266 6.367304 2.390661 3.829338 12 C 3.656328 2.929383 6.373152 2.405145 1.448424 13 C 5.007420 2.370958 4.132677 2.418572 2.855257 14 C 3.925546 4.156398 6.407283 2.810190 5.017723 15 C 1.747181 4.154108 7.831118 3.018345 4.303528 16 C 5.225523 1.354071 3.587092 3.732832 3.355524 17 C 6.241880 3.614563 3.609674 2.744535 3.629667 18 C 2.536184 6.237497 9.954118 4.363764 5.632669 19 C 6.530949 2.334156 2.342795 4.862818 4.386410 20 C 7.387514 4.108577 2.353183 4.131896 4.601756 21 C 5.927800 3.531198 5.813436 4.191331 1.341984 22 C 1.717087 5.994489 10.133610 5.113860 5.846555 23 C 7.486022 3.589341 1.339051 4.988945 4.895541 24 C 3.984183 7.608501 11.105651 5.143453 6.575763 25 C 7.091344 5.150874 6.302531 4.039185 2.087820 26 C 4.712209 8.711638 12.413310 6.524689 7.753825 27 C 4.967130 8.001330 11.024521 4.821919 6.575432 28 C 6.085794 9.976374 13.509500 7.435458 8.754255 29 C 6.286275 9.360104 12.239938 5.990058 7.725914 30 C 6.763709 10.269425 13.432739 7.207880 8.743488 31 C 8.195598 11.661030 14.692511 8.434379 9.979198 32 H 2.780059 2.385515 6.064974 3.302414 4.078478 33 H 3.339800 3.898903 7.421389 2.560745 2.075090 34 H 3.322145 2.307351 6.397364 3.349851 2.059537 35 H 4.385129 4.997599 6.963343 2.516116 5.191651 36 H 4.794220 3.979493 5.480755 3.095332 5.152741 37 H 3.836516 4.676238 7.098086 3.839073 5.928340 38 H 5.209767 4.580989 6.364568 0.972291 2.492700 39 H 6.446273 4.490477 4.494809 2.323294 3.870461 40 H 6.937741 2.571417 2.606652 5.834596 5.070310 41 H 8.340402 5.191427 2.595571 4.751838 5.414046 42 H 5.801145 3.097585 5.820409 4.844245 2.129022 43 H 2.454609 6.801168 11.090881 6.153134 6.660147 44 H 8.040654 6.154515 6.757720 4.641760 3.128502 45 H 4.447790 8.705708 12.659861 7.039030 8.048888 46 H 4.889542 7.363786 10.092866 3.864605 5.861281 47 H 6.789964 10.845330 14.507984 8.483661 9.690495 48 H 7.106663 9.822310 12.349213 6.127787 7.988230 6 7 8 9 10 6 N 0.000000 7 N 5.121781 0.000000 8 N 6.964936 2.256122 0.000000 9 N 7.608767 10.655398 12.721885 0.000000 10 C 3.195913 2.982546 4.421960 10.311317 0.000000 11 C 2.488348 4.473780 5.861448 10.036099 1.558917 12 C 3.528795 2.427910 3.602809 10.310012 1.548845 13 C 4.646935 3.363321 4.198166 11.761050 1.535929 14 C 3.029338 5.405033 6.924161 10.111846 2.552272 15 C 1.295593 4.928675 6.478722 8.865633 2.544699 16 C 5.504932 4.192101 4.362495 12.865818 2.575324 17 C 5.470283 3.664812 4.528351 12.151151 2.546784 18 C 1.378548 6.013112 7.780625 6.865785 4.402706 19 C 6.837837 5.089853 4.836097 14.165609 3.864744 20 C 6.809660 4.652804 4.986154 13.508528 3.841014 21 C 6.030282 2.199810 1.321420 12.254382 3.531823 22 C 2.312847 6.490460 7.962318 7.771444 4.785402 23 C 7.377146 5.258665 5.110339 14.434656 4.329454 24 C 2.455484 6.715949 8.640952 5.390402 5.502299 25 C 6.431150 1.322215 1.354707 11.759549 4.084251 26 C 3.734866 7.945927 9.785762 4.831993 6.806062 27 C 2.833250 6.435612 8.537221 4.834921 5.525435 28 C 4.871056 8.785941 10.706613 3.509047 7.895119 29 C 4.216247 7.442335 9.574603 3.511967 6.817176 30 C 5.065680 8.563110 10.611961 2.595417 7.902004 31 C 6.467327 9.690425 11.755140 1.159536 9.222238 32 H 3.326911 4.964706 5.975092 10.935300 2.142043 33 H 2.936121 2.715482 4.201364 9.316459 2.161850 34 H 3.957942 3.303872 3.918313 10.946844 2.197093 35 H 2.795689 5.325162 7.103170 9.321175 2.823319 36 H 4.062480 5.509087 6.830698 11.069872 2.769253 37 H 3.273275 6.411133 7.882496 10.185939 3.500097 38 H 3.756140 2.001378 4.092848 9.610857 1.934247 39 H 5.236984 3.572335 4.858640 11.445097 2.706871 40 H 7.574275 5.905837 5.351399 15.008525 4.727035 41 H 7.550151 5.245222 5.600196 13.917835 4.710083 42 H 6.351524 3.227485 2.150390 12.850227 3.920039 43 H 3.354873 7.336309 8.706481 7.738162 5.801583 44 H 7.157080 2.100974 2.148626 11.960558 4.924211 45 H 4.091558 8.405236 10.096616 5.634338 7.117412 46 H 2.458080 5.626129 7.794942 5.655194 4.718192 47 H 5.835735 9.765856 11.626188 3.488178 8.885231 48 H 4.848442 7.527308 9.715623 3.493031 7.128374 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529470 0.000000 14 C 1.532027 3.908092 3.082941 0.000000 15 C 1.506901 2.890346 3.866467 2.493472 0.000000 16 C 3.174094 3.085125 1.393272 3.863954 4.489796 17 C 3.555957 3.645980 1.394716 3.616388 4.904884 18 C 3.670941 4.385922 5.882255 4.290353 2.217115 19 C 4.451209 4.387505 2.448527 4.884617 5.827832 20 C 4.733974 4.805460 2.437880 4.682202 6.159809 21 C 4.826385 2.529662 3.451437 6.031452 5.402812 22 C 3.915481 4.530435 6.172734 4.771727 2.436427 23 C 5.072799 5.079144 2.793635 5.204058 6.524030 24 C 4.935870 5.490826 7.009845 5.344612 3.583562 25 C 5.611927 3.472436 4.080328 6.529028 6.168006 26 C 6.158712 6.669423 8.315885 6.586315 4.723243 27 C 5.211505 5.672377 6.991364 5.420281 4.117485 28 C 7.349475 7.778470 9.410131 7.667381 5.971330 29 C 6.572358 6.939285 8.257676 6.687248 5.502449 30 C 7.529363 7.897807 9.386757 7.713482 6.299077 31 C 8.909717 9.219939 10.687353 9.026581 7.716497 32 H 1.094018 2.828869 2.627411 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173565 2.617409 34 H 2.742323 1.089221 2.867184 4.223694 3.050067 35 H 2.163913 4.176490 3.550966 1.090368 2.747181 36 H 2.171227 4.247188 2.714194 1.092635 3.446217 37 H 2.164487 4.705740 4.023706 1.092572 2.726997 38 H 3.221839 2.417876 2.722719 3.769851 3.749325 39 H 3.734431 3.886459 2.127909 3.601456 4.925731 40 H 5.168287 5.065818 3.424042 5.673256 6.472390 41 H 5.612470 5.716070 3.422343 5.377190 7.015082 42 H 4.980537 2.865938 3.743302 6.268901 5.552624 43 H 4.951117 5.401045 7.171645 5.816141 3.496374 44 H 6.468721 4.455439 4.879418 7.253228 7.020774 45 H 6.341729 6.891270 8.599827 6.866328 4.849558 46 H 4.559788 5.025030 6.126361 4.693647 3.710019 47 H 8.288346 8.705787 10.403384 8.627827 6.867906 48 H 7.036820 7.339098 8.491966 7.036389 6.134490 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621679 6.789943 0.000000 19 C 1.383618 2.782380 7.983386 0.000000 20 C 2.754798 1.390326 8.128120 2.423525 0.000000 21 C 3.487648 4.161126 6.813661 4.212252 4.793794 22 C 6.644309 7.271894 1.367388 7.998518 8.540142 23 C 2.365484 2.384967 8.628545 1.386206 1.385151 24 C 7.888410 7.760677 1.475648 9.242643 9.133604 25 C 4.662728 4.193660 7.295955 5.277351 4.855286 26 C 9.112945 9.125327 2.510952 10.478895 10.492747 27 C 8.055381 7.514496 2.481610 9.363015 8.893294 28 C 10.298843 10.110877 3.780988 11.657793 11.491549 29 C 9.372010 8.678041 3.761300 10.661640 10.045532 30 C 10.417446 9.913665 4.270406 11.743403 11.291775 31 C 11.763993 11.132001 5.706260 13.075023 12.499810 32 H 2.754741 3.832048 4.311445 3.978484 4.800755 33 H 4.136267 4.474364 3.591132 5.461128 5.727017 34 H 2.925697 4.169656 4.659752 4.208704 5.169075 35 H 4.587834 3.832112 4.098132 5.611694 4.994803 36 H 3.412849 2.987119 5.353038 4.197511 3.843642 37 H 4.583992 4.616378 4.323909 5.549646 5.573300 38 H 4.000689 2.892913 4.896595 5.052332 4.206129 39 H 3.348493 1.083079 6.577577 3.865397 2.147661 40 H 2.151835 3.864704 8.638620 1.082374 3.408568 41 H 3.837792 2.163607 8.896308 3.398125 1.083080 42 H 3.383819 4.640806 7.060543 4.035279 5.154173 43 H 7.560145 8.308716 2.211071 8.903831 9.563803 44 H 5.548148 4.734374 8.026694 6.045157 5.287500 45 H 9.254169 9.528920 2.741250 10.620365 10.868864 46 H 7.274264 6.540493 2.666889 8.539879 7.911076 47 H 11.240558 11.147392 4.656992 12.607107 12.525799 48 H 9.695843 8.747322 4.628862 10.931707 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862501 0.000000 23 C 4.793719 8.833709 0.000000 24 C 7.811118 2.540006 9.774892 0.000000 25 C 2.087925 7.700487 5.339127 7.992421 0.000000 26 C 8.931663 3.037013 11.082742 1.399785 9.188713 27 C 7.878706 3.763272 9.707777 1.399728 7.698277 28 C 9.957173 4.417219 12.178444 2.421143 10.001321 29 C 9.021293 4.947063 10.936420 2.420534 8.646535 30 C 9.999381 5.212810 12.114623 2.794988 9.757059 31 C 11.228691 6.624932 13.385363 4.230868 10.833682 32 H 4.830916 4.224759 4.834277 5.692924 5.969450 33 H 3.244510 3.825855 6.113913 4.578321 3.881782 34 H 2.647959 4.482020 5.158036 5.913651 4.134852 35 H 6.334700 4.872566 5.753860 4.900598 6.506168 36 H 6.022783 5.793859 4.352268 6.403398 6.492625 37 H 6.910364 4.664213 5.962953 5.391233 7.550668 38 H 3.711067 5.643537 5.102297 5.563294 3.195958 39 H 4.619213 7.250477 3.371472 7.377848 4.220341 40 H 4.692913 8.503455 2.160548 9.962293 5.997868 41 H 5.606984 9.411283 2.142773 9.805371 5.342052 42 H 1.080417 6.904657 4.870607 8.178466 3.147411 43 H 7.598927 1.079762 9.802715 2.944431 8.502139 44 H 3.131663 8.541834 5.902454 8.587333 1.080221 45 H 9.148761 2.750426 11.338869 2.161118 9.630577 46 H 7.193293 4.020103 8.789900 2.144556 6.896468 47 H 10.856434 5.083089 13.175902 3.404638 10.961711 48 H 9.290545 5.885374 11.076344 3.404058 8.677563 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807954 6.138679 8.075134 7.516946 8.387216 33 H 5.718863 4.781580 6.787687 6.016312 6.916873 34 H 6.978570 6.316631 8.182694 7.624119 8.468746 35 H 6.199226 4.730723 7.145891 5.910446 7.024140 36 H 7.666247 6.397479 8.729711 7.633969 8.718068 37 H 6.498517 5.637314 7.608793 6.883737 7.779378 38 H 6.920275 5.144970 7.755571 6.216000 7.451758 39 H 8.770521 6.954155 9.648410 8.025148 9.319314 40 H 11.140750 10.190185 12.368396 11.516007 12.542537 41 H 11.187059 9.438282 12.113414 10.512171 11.808693 42 H 9.231400 8.412664 10.340105 9.613877 10.515462 43 H 2.935194 4.300467 4.264963 5.302309 5.289522 44 H 9.786359 8.143295 10.491153 8.971709 10.120237 45 H 1.084627 3.401055 2.132738 3.870826 3.385916 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793696 0.000000 33 H 8.229675 3.324493 0.000000 34 H 9.832205 2.600323 1.779572 0.000000 35 H 8.272799 3.058827 4.255703 4.717504 0.000000 36 H 10.003960 2.497822 4.736504 4.539459 1.776682 37 H 9.097675 2.479701 4.891959 4.857303 1.774826 38 H 8.616258 4.034446 2.553445 3.474544 3.463089 39 H 10.468847 4.281064 4.507419 4.623641 3.497844 40 H 13.900805 4.514717 6.141010 4.682634 6.493156 41 H 12.953337 5.773575 6.576043 6.170924 5.545575 42 H 11.793645 4.750628 3.640969 2.545057 6.731815 43 H 6.630664 5.161703 4.657661 5.256104 5.930982 44 H 11.100933 6.907145 4.770759 5.186336 7.115282 45 H 4.585072 6.837358 5.980171 7.034234 6.637922 46 H 4.601957 5.569619 4.236414 5.782380 3.917482 47 H 2.672986 8.953386 7.704735 9.042214 8.149785 48 H 2.675109 8.045885 6.466892 8.128909 6.150987 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967228 4.805638 0.000000 39 H 3.106197 4.656179 2.418278 0.000000 40 H 5.015908 6.213991 6.027249 4.947688 0.000000 41 H 4.496403 6.265186 4.757431 2.498575 4.295687 42 H 6.249214 7.040904 4.525802 5.268880 4.283332 43 H 6.834159 5.632777 6.630896 8.308575 9.340943 44 H 7.179349 8.307593 3.721482 4.599627 6.795805 45 H 7.954309 6.668952 7.476476 9.284419 11.194584 46 H 5.593620 5.068862 4.187038 5.924866 9.419178 47 H 9.702677 8.500471 8.802337 10.710314 13.280688 48 H 7.897342 7.325049 6.270105 7.989282 11.843299 41 42 43 44 45 41 H 0.000000 42 H 6.057161 0.000000 43 H 10.454129 7.573258 0.000000 44 H 5.576982 4.162660 9.346213 0.000000 45 H 11.632313 9.326105 2.300808 10.309603 0.000000 46 H 8.412650 7.795433 4.762592 7.312885 4.292190 47 H 13.167654 11.193197 4.724829 11.460966 2.458081 48 H 10.446759 9.977001 6.318494 8.879592 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832794 0.0629483 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0789332813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0367497392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3323 2928. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2380 718. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 -0.000001573 -0.000000548 2 9 0.000000152 -0.000000982 -0.000000265 3 9 0.000000091 0.000000787 -0.000000401 4 8 -0.000000160 0.000000696 0.000000459 5 7 -0.000000552 -0.000000400 0.000000771 6 7 -0.000000653 -0.000000399 -0.000000647 7 7 0.000000338 0.000000273 0.000001738 8 7 -0.000000114 -0.000000568 0.000002630 9 7 -0.000000093 0.000000820 0.000000487 10 6 0.000000026 0.000000333 -0.000000393 11 6 0.000000175 -0.000000252 -0.000000751 12 6 0.000000180 -0.000000794 0.000000549 13 6 0.000000051 0.000000301 0.000000486 14 6 0.000000066 0.000000685 -0.000001219 15 6 0.000000289 -0.000000190 -0.000001251 16 6 0.000000090 -0.000000071 -0.000000830 17 6 -0.000000052 0.000000930 -0.000000105 18 6 0.000000243 -0.000000631 -0.000000529 19 6 -0.000000197 -0.000000202 -0.000000571 20 6 0.000000085 0.000001165 -0.000000197 21 6 -0.000000131 -0.000000317 0.000001570 22 6 -0.000000368 -0.000001271 -0.000000579 23 6 -0.000000193 0.000000402 0.000000084 24 6 0.000000093 -0.000000307 -0.000000211 25 6 0.000000168 -0.000000187 0.000001790 26 6 -0.000000057 -0.000000718 -0.000000418 27 6 0.000000046 0.000000409 0.000000041 28 6 0.000000110 -0.000000266 -0.000000518 29 6 0.000000256 0.000000822 0.000000101 30 6 -0.000000012 0.000000254 0.000000171 31 6 -0.000000085 0.000000720 0.000000479 32 1 -0.000000083 -0.000000585 -0.000000980 33 1 0.000000020 -0.000000603 0.000000687 34 1 0.000000031 -0.000001087 0.000000234 35 1 -0.000000073 0.000000824 -0.000001109 36 1 -0.000000004 0.000000672 -0.000001412 37 1 0.000000045 0.000000253 -0.000001907 38 1 0.000000067 0.000000750 0.000000657 39 1 -0.000000085 0.000001433 -0.000000008 40 1 0.000000088 -0.000000573 -0.000000590 41 1 -0.000000047 0.000001708 -0.000000078 42 1 0.000000125 -0.000001322 0.000000999 43 1 0.000000033 -0.000001811 -0.000000562 44 1 -0.000000032 0.000000719 0.000002472 45 1 0.000000077 -0.000001089 -0.000000611 46 1 -0.000000129 0.000000708 0.000000006 47 1 -0.000000059 -0.000000641 -0.000000230 48 1 -0.000000041 0.000001172 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002630 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000121 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 26 34 64 85 88 115 DE= 5.32D-11 DEPred=-2.93D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00210 0.00245 0.00267 0.00376 0.00445 Eigenvalues --- 0.00549 0.00966 0.01093 0.01481 0.01581 Eigenvalues --- 0.01650 0.01820 0.01883 0.01967 0.02098 Eigenvalues --- 0.02132 0.02151 0.02168 0.02178 0.02191 Eigenvalues --- 0.02202 0.02208 0.02216 0.02241 0.02273 Eigenvalues --- 0.02276 0.02283 0.02335 0.02377 0.02438 Eigenvalues --- 0.02515 0.02953 0.03255 0.03835 0.04789 Eigenvalues --- 0.04852 0.05094 0.05339 0.05592 0.05671 Eigenvalues --- 0.05676 0.05780 0.06195 0.06513 0.07475 Eigenvalues --- 0.07725 0.08260 0.08570 0.09223 0.12161 Eigenvalues --- 0.12802 0.14158 0.15207 0.15571 0.15650 Eigenvalues --- 0.15888 0.15954 0.15974 0.15992 0.16003 Eigenvalues --- 0.16010 0.16037 0.16094 0.16354 0.16746 Eigenvalues --- 0.17298 0.18466 0.20062 0.21015 0.21904 Eigenvalues --- 0.22424 0.22723 0.22821 0.23424 0.23683 Eigenvalues --- 0.24091 0.24195 0.24545 0.24866 0.25206 Eigenvalues --- 0.25497 0.25868 0.26326 0.26920 0.27227 Eigenvalues --- 0.28217 0.28808 0.29692 0.31322 0.31470 Eigenvalues --- 0.31764 0.33043 0.33160 0.34015 0.34346 Eigenvalues --- 0.34510 0.34599 0.34840 0.34943 0.35211 Eigenvalues --- 0.35355 0.35465 0.35490 0.35525 0.35642 Eigenvalues --- 0.35660 0.35676 0.36046 0.36188 0.36314 Eigenvalues --- 0.36960 0.38579 0.40893 0.41586 0.42341 Eigenvalues --- 0.42928 0.43346 0.44154 0.45691 0.46217 Eigenvalues --- 0.46641 0.46759 0.47298 0.47488 0.47757 Eigenvalues --- 0.47893 0.48829 0.49715 0.49987 0.51302 Eigenvalues --- 0.52618 0.53405 0.54824 0.55968 0.60798 Eigenvalues --- 0.62208 0.64604 1.27566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.58609459D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37676 0.62324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30169 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90990 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 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1.98577 0.00000 -0.00000 0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 -0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 -0.00000 -0.00000 -0.00000 2.07106 A47 2.20904 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 -0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 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0.00000 0.00000 -0.74197 D7 1.37385 -0.00000 0.00000 0.00000 0.00000 1.37386 D8 3.03543 -0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 -0.00000 -0.00000 -0.00000 -0.00000 0.01182 D10 -1.03351 -0.00000 -0.00001 -0.00000 -0.00001 -1.03352 D11 1.04953 -0.00000 -0.00000 -0.00000 -0.00001 1.04952 D12 3.11568 -0.00000 -0.00001 -0.00000 -0.00001 3.11567 D13 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 D14 -2.23755 0.00000 -0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17140 0.00000 -0.00000 -0.00000 -0.00000 -0.17140 D16 -0.01814 0.00000 0.00000 -0.00000 0.00000 -0.01814 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.02636 -0.00000 -0.00000 -0.00000 -0.00000 -3.02637 D19 0.11948 -0.00000 -0.00001 -0.00000 -0.00001 0.11947 D20 -0.00572 -0.00000 -0.00000 -0.00000 -0.00000 -0.00572 D21 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D22 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D23 -3.12672 -0.00000 -0.00000 -0.00000 -0.00000 -3.12672 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 0.00000 -0.00000 0.00000 0.00000 0.01559 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00833 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90219 -0.00000 -0.00001 -0.00000 -0.00001 -0.90220 D31 1.26401 -0.00000 -0.00001 -0.00000 -0.00001 1.26400 D32 -2.97265 -0.00000 -0.00001 -0.00000 -0.00001 -2.97265 D33 -2.97259 -0.00000 -0.00001 -0.00000 -0.00001 -2.97260 D34 -0.80639 -0.00000 -0.00001 -0.00000 -0.00001 -0.80639 D35 1.24015 -0.00000 -0.00001 -0.00000 -0.00001 1.24014 D36 1.19359 0.00000 -0.00000 -0.00000 -0.00000 1.19359 D37 -2.92339 0.00000 -0.00000 -0.00000 -0.00001 -2.92340 D38 -0.87686 0.00000 -0.00000 -0.00000 -0.00000 -0.87687 D39 1.23723 0.00000 0.00000 0.00000 0.00000 1.23723 D40 -0.84653 0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 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-0.00156 0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 -0.00000 -0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 -0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 0.00000 -0.00000 0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12280 -0.00000 -0.00000 -0.00000 -0.00000 -3.12280 D87 3.13061 0.00000 0.00000 0.00000 0.00001 3.13062 D88 0.00357 -0.00000 -0.00000 0.00000 -0.00000 0.00357 D89 -2.93448 -0.00000 -0.00003 0.00000 -0.00003 -2.93451 D90 0.20900 -0.00000 -0.00003 0.00000 -0.00003 0.20897 D91 0.22287 -0.00000 -0.00004 0.00000 -0.00003 0.22284 D92 -2.91683 -0.00000 -0.00004 0.00000 -0.00004 -2.91687 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 -0.00000 -0.00001 -3.12965 D102 0.02639 -0.00000 -0.00001 -0.00000 -0.00001 0.02638 D103 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 -0.00000 -0.00000 -0.00001 -3.11709 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D106 -0.00903 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D111 3.12247 0.00000 0.00000 0.00000 0.00000 3.12247 D112 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00149 -0.00000 -0.00000 0.00000 -0.00000 0.00148 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.640272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719710 2.594770 2 9 0 -3.548504 -0.954834 1.778530 3 9 0 -6.994533 -0.945073 -1.382993 4 8 0 -0.814691 0.222580 -1.278028 5 7 0 -2.097946 2.014387 0.698571 6 7 0 1.549810 -1.063091 0.252818 7 7 0 -1.832674 2.723070 -0.422923 8 7 0 -3.638124 3.568448 0.633378 9 7 0 8.612144 1.019706 -1.665177 10 6 0 -1.509662 -0.228789 -0.144027 11 6 0 -0.881545 -1.592053 0.276931 12 6 0 -1.347332 0.810983 0.992390 13 6 0 -2.997373 -0.431839 -0.467393 14 6 0 -0.813232 -2.562910 -0.906232 15 6 0 0.483071 -1.423737 0.893568 16 6 0 -3.942579 -0.781201 0.494759 17 6 0 -3.470306 -0.266424 -1.769010 18 6 0 2.649740 -0.992358 1.080795 19 6 0 -5.287166 -0.959090 0.221185 20 6 0 -4.810818 -0.435685 -2.096705 21 6 0 -3.181651 2.524966 1.303397 22 6 0 2.404307 -1.311087 2.387670 23 6 0 -5.698477 -0.778908 -1.090273 24 6 0 3.943156 -0.575760 0.505417 25 6 0 -2.782844 3.642504 -0.414594 26 6 0 5.141585 -0.714000 1.215386 27 6 0 3.975154 -0.026207 -0.781520 28 6 0 6.343823 -0.303513 0.662316 29 6 0 5.172791 0.385670 -1.344619 30 6 0 6.363282 0.250390 -0.622603 31 6 0 7.607149 0.675838 -1.200134 32 1 0 -1.539513 -2.010872 1.044097 33 1 0 -0.290321 1.069776 1.080936 34 1 0 -1.705018 0.422724 1.945131 35 1 0 -0.146070 -2.170497 -1.674222 36 1 0 -1.805652 -2.709213 -1.339301 37 1 0 -0.434474 -3.531949 -0.572734 38 1 0 -0.993019 1.173775 -1.371710 39 1 0 -2.753564 -0.004793 -2.537705 40 1 0 -5.985369 -1.226413 1.003862 41 1 0 -5.166834 -0.304945 -3.111211 42 1 0 -3.589787 2.111645 2.214381 43 1 0 3.087508 -1.316038 3.223791 44 1 0 -2.853467 4.391697 -1.189577 45 1 0 5.144382 -1.157958 2.204986 46 1 0 3.046687 0.073382 -1.331450 47 1 0 7.268802 -0.414941 1.216595 48 1 0 5.191295 0.813165 -2.340747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606259 4.266449 6.290062 0.000000 5 N 5.064263 3.476593 6.088340 2.960449 0.000000 6 N 2.560557 5.322811 8.700321 3.096337 4.793296 7 N 5.959209 4.617082 6.404826 2.831950 1.352904 8 N 7.145807 4.666849 5.975208 4.777037 2.188951 9 N 9.352720 12.792157 15.732398 9.468395 11.012843 10 C 3.850646 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126262 6.367303 2.390661 3.829337 12 C 3.656304 2.929383 6.373151 2.405145 1.448424 13 C 5.007414 2.370957 4.132677 2.418572 2.855252 14 C 3.925557 4.156389 6.407275 2.810194 5.017722 15 C 1.747183 4.154109 7.831118 3.018340 4.303530 16 C 5.225519 1.354072 3.587092 3.732832 3.355521 17 C 6.241876 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237505 9.954119 4.363761 5.632684 19 C 6.530947 2.334156 2.342795 4.862819 4.386409 20 C 7.387512 4.108576 2.353183 4.131898 4.601750 21 C 5.927776 3.531195 5.813428 4.191329 1.341984 22 C 1.717087 5.994491 10.133610 5.113847 5.846547 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608514 11.105653 5.143455 6.575795 25 C 7.091316 5.150877 6.302538 4.039186 2.087819 26 C 4.712211 8.711645 12.413312 6.524685 7.753837 27 C 4.967132 8.001352 11.024524 4.821933 6.575503 28 C 6.085796 9.976386 13.509501 7.435457 8.754281 29 C 6.286278 9.360128 12.239940 5.990073 7.725993 30 C 6.763712 10.269444 13.432741 7.207888 8.743544 31 C 8.195601 11.661051 14.692512 8.434388 9.979262 32 H 2.780063 2.385508 6.064976 3.302415 4.078473 33 H 3.339771 3.898902 7.421389 2.560745 2.075090 34 H 3.322124 2.307349 6.397362 3.349850 2.059538 35 H 4.385142 4.997589 6.963327 2.516117 5.191650 36 H 4.794227 3.979479 5.480747 3.095346 5.152743 37 H 3.836533 4.676232 7.098085 3.839075 5.928339 38 H 5.209745 4.580992 6.364575 0.972290 2.492701 39 H 6.446270 4.490478 4.494808 2.323298 3.870453 40 H 6.937740 2.571416 2.606653 5.834597 5.070310 41 H 8.340401 5.191427 2.595570 4.751840 5.414039 42 H 5.801123 3.097574 5.820389 4.844239 2.129021 43 H 2.454608 6.801169 11.090880 6.153120 6.660135 44 H 8.040625 6.154521 6.757733 4.641763 3.128502 45 H 4.447792 8.705710 12.659865 7.039022 8.048874 46 H 4.889544 7.363813 10.092869 3.864629 5.861377 47 H 6.789965 10.845338 14.507984 8.483657 9.690508 48 H 7.106666 9.822339 12.349215 6.127808 7.988331 6 7 8 9 10 6 N 0.000000 7 N 5.121800 0.000000 8 N 6.964958 2.256122 0.000000 9 N 7.608765 10.655462 12.721970 0.000000 10 C 3.195921 2.982548 4.421959 10.311333 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558918 12 C 3.528817 2.427909 3.602809 10.310062 1.548844 13 C 4.646940 3.363324 4.198161 11.761060 1.535929 14 C 3.029326 5.405038 6.924159 10.111817 2.552272 15 C 1.295592 4.928674 6.478724 8.865632 2.544698 16 C 5.504937 4.192106 4.362494 12.865833 2.575323 17 C 5.470286 3.664814 4.528342 12.151152 2.546784 18 C 1.378549 6.013120 7.780641 6.865786 4.402710 19 C 6.837839 5.089861 4.836097 14.165620 3.864744 20 C 6.809661 4.652808 4.986146 13.508527 3.841014 21 C 6.030306 2.199810 1.321419 12.254462 3.531820 22 C 2.312847 6.490444 7.962310 7.771448 4.785396 23 C 7.377148 5.258673 5.110336 14.434659 4.329455 24 C 2.455485 6.715974 8.640987 5.390402 5.502308 25 C 6.431170 1.322215 1.354708 11.759625 4.084251 26 C 3.734870 7.945929 9.785774 4.831993 6.806065 27 C 2.833246 6.435681 8.537300 4.834920 5.525455 28 C 4.871058 8.785957 10.706642 3.509047 7.895125 29 C 4.216244 7.442413 9.574695 3.511966 6.817196 30 C 5.065679 8.563160 10.612027 2.595417 7.902018 31 C 6.467326 9.690484 11.755217 1.159536 9.222254 32 H 3.326910 4.964705 5.975088 10.935297 2.142043 33 H 2.936151 2.715479 4.201363 9.316519 2.161850 34 H 3.957964 3.303872 3.918313 10.946897 2.197092 35 H 2.795682 5.325165 7.103165 9.321147 2.823316 36 H 4.062472 5.509099 6.830699 11.069846 2.769258 37 H 3.273252 6.411137 7.882495 10.185887 3.500098 38 H 3.756147 2.001383 4.092850 9.610880 1.934247 39 H 5.236987 3.572335 4.858629 11.445096 2.706873 40 H 7.574276 5.905845 5.351402 15.008538 4.727034 41 H 7.550150 5.245225 5.600185 13.917828 4.710083 42 H 6.351546 3.227485 2.150391 12.850308 3.920031 43 H 3.354874 7.336287 8.706468 7.738172 5.801576 44 H 7.157099 2.100975 2.148626 11.960634 4.924214 45 H 4.091566 8.405213 10.096598 5.634337 7.117410 46 H 2.458072 5.626227 7.795046 5.655193 4.718220 47 H 5.835738 9.765859 11.626202 3.488179 8.885233 48 H 4.848436 7.527412 9.715743 3.493030 7.128400 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529467 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866466 2.493471 0.000000 16 C 3.174091 3.085124 1.393272 3.863946 4.489797 17 C 3.555959 3.645978 1.394717 3.616390 4.904884 18 C 3.670941 4.385937 5.882257 4.290348 2.217115 19 C 4.451206 4.387505 2.448527 4.884608 5.827832 20 C 4.733975 4.805458 2.437880 4.682201 6.159809 21 C 4.826382 2.529662 3.451428 6.031447 5.402814 22 C 3.915480 4.530428 6.172731 4.771730 2.436427 23 C 5.072798 5.079144 2.793636 5.204052 6.524029 24 C 4.935869 5.490853 7.009851 5.344599 3.583562 25 C 5.611927 3.472435 4.080328 6.529031 6.168005 26 C 6.158715 6.669433 8.315887 6.586317 4.723245 27 C 5.211499 5.672434 6.991377 5.420245 4.117482 28 C 7.349476 7.778490 9.410135 7.667375 5.971331 29 C 6.572352 6.939345 8.257689 6.687211 5.502447 30 C 7.529361 7.897849 9.386766 7.713459 6.299076 31 C 8.909713 9.219987 10.687364 9.026555 7.716495 32 H 1.094018 2.828864 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461256 4.173569 2.617413 34 H 2.742321 1.089220 2.867182 4.223691 3.050071 35 H 2.163913 4.176491 3.550957 1.090368 2.747183 36 H 2.171227 4.247189 2.714195 1.092635 3.446216 37 H 2.164487 4.705740 4.023709 1.092572 2.726993 38 H 3.221839 2.417876 2.722723 3.769856 3.749320 39 H 3.734437 3.886457 2.127910 3.601466 4.925733 40 H 5.168282 5.065817 3.424042 5.673243 6.472389 41 H 5.612473 5.716067 3.422344 5.377192 7.015082 42 H 4.980529 2.865936 3.743285 6.268888 5.552625 43 H 4.951116 5.401035 7.171640 5.816146 3.496374 44 H 6.468724 4.455439 4.879422 7.253234 7.020773 45 H 6.341738 6.891261 8.599827 6.866348 4.849565 46 H 4.559778 5.025106 6.126377 4.693594 3.710014 47 H 8.288348 8.705798 10.403386 8.627829 6.867908 48 H 7.036811 7.339172 8.491983 7.036339 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621684 6.789944 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487642 4.161114 6.813680 4.212247 4.793781 22 C 6.644309 7.271890 1.367388 7.998519 8.540139 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888418 7.760678 1.475648 9.242649 9.133604 25 C 4.662732 4.193658 7.295965 5.277357 4.855286 26 C 9.112949 9.125327 2.510953 10.478899 10.492746 27 C 8.055396 7.514501 2.481610 9.363026 8.893295 28 C 10.298850 10.110877 3.780989 11.657798 11.491548 29 C 9.372026 8.678045 3.761301 10.661652 10.045532 30 C 10.417458 9.913667 4.270407 11.743412 11.291775 31 C 11.764006 11.132003 5.706261 13.075033 12.499810 32 H 2.754739 3.832053 4.311445 3.978483 4.800759 33 H 4.136267 4.474363 3.591150 5.461128 5.727016 34 H 2.925695 4.169654 4.659770 4.208703 5.169072 35 H 4.587822 3.832104 4.098132 5.611679 4.994792 36 H 3.412839 2.987129 5.353034 4.197498 3.843646 37 H 4.583990 4.616384 4.323894 5.549642 5.573305 38 H 4.000692 2.892917 4.896591 5.052338 4.206135 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383802 4.640786 7.060563 4.035262 5.154151 43 H 7.560145 8.308711 2.211072 8.903832 9.563799 44 H 5.548155 4.734377 8.026701 6.045168 5.287506 45 H 9.254171 9.528921 2.741253 10.620367 10.868866 46 H 7.274283 6.540499 2.666888 8.539893 7.911078 47 H 11.240563 11.147391 4.656993 12.607111 12.525798 48 H 9.695863 8.747327 4.628862 10.931721 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793710 8.833708 0.000000 24 C 7.811155 2.540008 9.774895 0.000000 25 C 2.087925 7.700473 5.339133 7.992450 0.000000 26 C 8.931679 3.037014 11.082744 1.399785 9.188717 27 C 7.878783 3.763276 9.707782 1.399728 7.698352 28 C 9.957204 4.417221 12.178446 2.421144 10.001341 29 C 9.021379 4.947068 10.936426 2.420534 8.646621 30 C 9.999445 5.212815 12.114627 2.794988 9.757116 31 C 11.228764 6.624936 13.385367 4.230869 10.833750 32 H 4.830909 4.224761 4.834279 5.692924 5.969448 33 H 3.244511 3.825844 6.113913 4.578356 3.881779 34 H 2.647959 4.482019 5.158034 5.913681 4.134851 35 H 6.334694 4.872574 5.753846 4.900590 6.506168 36 H 6.022778 5.793861 4.352261 6.403389 6.492634 37 H 6.910360 4.664215 5.962953 5.391207 7.550671 38 H 3.711068 5.643519 5.102304 5.563300 3.195961 39 H 4.619200 7.250473 3.371472 7.377849 4.220336 40 H 4.692910 8.503456 2.160548 9.962300 5.997877 41 H 5.606970 9.411279 2.142773 9.805368 5.342050 42 H 1.080417 6.904657 4.870586 8.178505 3.147410 43 H 7.598919 1.079762 9.802713 2.944435 8.502119 44 H 3.131663 8.541817 5.902466 8.587359 1.080221 45 H 9.148749 2.750425 11.338871 2.161119 9.630553 46 H 7.193391 4.020107 8.789907 2.144556 6.896571 47 H 10.856452 5.083090 13.175903 3.404637 10.961716 48 H 9.290655 5.885379 11.076350 3.404059 8.677680 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807957 6.138675 8.075136 7.516942 8.387214 33 H 5.718875 4.781653 6.787712 6.016387 6.916926 34 H 6.978584 6.316686 8.182718 7.624178 8.468791 35 H 6.199235 4.730686 7.145890 5.910407 7.024119 36 H 7.666250 6.397449 8.729707 7.633937 8.718049 37 H 6.498511 5.637255 7.608775 6.883675 7.779335 38 H 6.920269 5.145000 7.755571 6.216033 7.451776 39 H 8.770521 6.954157 9.648410 8.025150 9.319314 40 H 11.140755 10.190197 12.368402 11.516020 12.542548 41 H 11.187057 9.438278 12.113410 10.512166 11.808689 42 H 9.231420 8.412739 10.340140 9.613961 10.515528 43 H 2.935195 4.300476 4.264967 5.302319 5.289530 44 H 9.786360 8.143369 10.491170 8.971796 10.120294 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229733 3.324489 0.000000 34 H 9.832254 2.600316 1.779572 0.000000 35 H 8.272774 3.058828 4.255711 4.717503 0.000000 36 H 10.003937 2.497819 4.736510 4.539455 1.776682 37 H 9.097627 2.479704 4.891961 4.857301 1.774825 38 H 8.616280 4.034446 2.553443 3.474544 3.463090 39 H 10.468846 4.281072 4.507419 4.623639 3.497842 40 H 13.900817 4.514713 6.141009 4.682632 6.493139 41 H 12.953331 5.773580 6.576042 6.170921 5.545565 42 H 11.793720 4.750614 3.640970 2.545055 6.731803 43 H 6.630673 5.161704 4.657646 5.256099 5.930991 44 H 11.101001 6.907146 4.770755 5.186336 7.115285 45 H 4.585071 6.837367 5.980158 7.034228 6.637950 46 H 4.601957 5.569612 4.236512 5.782450 3.917421 47 H 2.672986 8.953388 7.704747 9.042228 8.149793 48 H 2.675109 8.045877 6.466984 8.128981 6.150932 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805640 0.000000 39 H 3.106219 4.656191 2.418282 0.000000 40 H 5.015890 6.213984 6.027255 4.947688 0.000000 41 H 4.496411 6.265193 4.757437 2.498574 4.295687 42 H 6.249197 7.040893 4.525799 5.268862 4.283317 43 H 6.834161 5.632781 6.630875 8.308569 9.340944 44 H 7.179363 8.307599 3.721487 4.599626 6.795818 45 H 7.954328 6.668973 7.476459 9.284420 11.194586 46 H 5.593576 5.068782 4.187089 5.924869 9.419193 47 H 9.702680 8.500465 8.802331 10.710313 13.280692 48 H 7.897297 7.324969 6.270153 7.989283 11.843315 41 42 43 44 45 41 H 0.000000 42 H 6.057137 0.000000 43 H 10.454124 7.573256 0.000000 44 H 5.576987 4.162660 9.346189 0.000000 45 H 11.632315 9.326098 2.300800 10.309575 0.000000 46 H 8.412646 7.795526 4.762601 7.312988 4.292191 47 H 13.167651 11.193220 4.724831 11.460967 2.458079 48 H 10.446752 9.977107 6.318505 8.879713 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832800 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0784018321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0362182858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3414 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3337 2795. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 -0.000001454 -0.000001055 2 9 -0.000000038 -0.000001010 -0.000000469 3 9 -0.000000085 0.000000709 -0.000000376 4 8 0.000000025 0.000000684 0.000000104 5 7 0.000000151 -0.000000492 0.000001254 6 7 0.000000234 -0.000000082 -0.000000493 7 7 -0.000000164 0.000000245 0.000001583 8 7 0.000000063 -0.000000292 0.000001755 9 7 -0.000000001 0.000000930 0.000000513 10 6 -0.000000006 -0.000000027 0.000000080 11 6 0.000000009 -0.000000130 -0.000000833 12 6 -0.000000022 -0.000000481 0.000000508 13 6 -0.000000009 0.000000236 -0.000000400 14 6 -0.000000045 0.000000425 -0.000001343 15 6 -0.000000100 -0.000000515 -0.000000518 16 6 -0.000000001 -0.000000358 -0.000000114 17 6 -0.000000004 0.000000959 -0.000000020 18 6 -0.000000045 -0.000000632 -0.000000533 19 6 0.000000030 -0.000000121 -0.000000361 20 6 -0.000000080 0.000001103 -0.000000091 21 6 0.000000160 -0.000000842 0.000001525 22 6 0.000000146 -0.000001274 -0.000000744 23 6 0.000000122 0.000000661 -0.000000454 24 6 -0.000000037 -0.000000283 -0.000000362 25 6 -0.000000077 0.000000380 0.000002156 26 6 0.000000036 -0.000000649 -0.000000408 27 6 -0.000000024 0.000000421 0.000000022 28 6 -0.000000031 -0.000000393 -0.000000129 29 6 -0.000000087 0.000000702 0.000000247 30 6 0.000000002 0.000000349 0.000000090 31 6 -0.000000013 0.000000648 0.000000312 32 1 0.000000045 -0.000000592 -0.000001035 33 1 0.000000006 -0.000000595 0.000000636 34 1 0.000000012 -0.000001082 0.000000334 35 1 -0.000000000 0.000000932 -0.000001150 36 1 -0.000000027 0.000000732 -0.000001412 37 1 -0.000000015 0.000000312 -0.000001870 38 1 -0.000000051 0.000000736 0.000000740 39 1 -0.000000035 0.000001344 0.000000120 40 1 -0.000000012 -0.000000570 -0.000000520 41 1 -0.000000026 0.000001674 -0.000000021 42 1 -0.000000025 -0.000001224 0.000001366 43 1 0.000000046 -0.000001770 -0.000000736 44 1 -0.000000027 0.000000599 0.000002509 45 1 0.000000015 -0.000001265 -0.000000637 46 1 0.000000016 0.000000728 0.000000069 47 1 0.000000035 -0.000000684 -0.000000265 48 1 -0.000000028 0.000001306 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002509 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000051 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 25 26 34 64 72 83 85 88 116 DE= -2.50D-11 DEPred=-5.64D-11 R= 4.43D-01 Trust test= 4.43D-01 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00166 0.00235 0.00265 0.00350 0.00452 Eigenvalues --- 0.00573 0.00852 0.01067 0.01449 0.01542 Eigenvalues --- 0.01658 0.01775 0.01855 0.01988 0.02099 Eigenvalues --- 0.02116 0.02150 0.02165 0.02181 0.02189 Eigenvalues --- 0.02203 0.02206 0.02217 0.02241 0.02273 Eigenvalues --- 0.02275 0.02284 0.02328 0.02375 0.02439 Eigenvalues --- 0.02510 0.02955 0.03424 0.03823 0.04406 Eigenvalues --- 0.04835 0.05055 0.05295 0.05515 0.05642 Eigenvalues --- 0.05686 0.05801 0.05867 0.06485 0.07603 Eigenvalues --- 0.07859 0.08235 0.08671 0.09222 0.12307 Eigenvalues --- 0.13109 0.14641 0.15232 0.15569 0.15679 Eigenvalues --- 0.15929 0.15972 0.15977 0.15992 0.16003 Eigenvalues --- 0.16016 0.16054 0.16109 0.16471 0.16640 Eigenvalues --- 0.17273 0.18522 0.20453 0.21021 0.21909 Eigenvalues --- 0.22445 0.22723 0.22831 0.23402 0.23807 Eigenvalues --- 0.24100 0.24158 0.24541 0.24861 0.25241 Eigenvalues --- 0.25488 0.25863 0.26321 0.27029 0.27327 Eigenvalues --- 0.28289 0.28908 0.29684 0.31276 0.31394 Eigenvalues --- 0.31900 0.32881 0.33172 0.33995 0.34328 Eigenvalues --- 0.34513 0.34586 0.34838 0.34937 0.35138 Eigenvalues --- 0.35332 0.35420 0.35490 0.35528 0.35640 Eigenvalues --- 0.35660 0.35718 0.36011 0.36227 0.36349 Eigenvalues --- 0.37588 0.38541 0.40435 0.41596 0.42330 Eigenvalues --- 0.42987 0.43582 0.44137 0.45865 0.46186 Eigenvalues --- 0.46475 0.46734 0.47431 0.47477 0.47883 Eigenvalues --- 0.48186 0.48908 0.49732 0.50177 0.51258 Eigenvalues --- 0.52701 0.53421 0.54978 0.56049 0.60355 Eigenvalues --- 0.61978 0.64341 1.27490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.03589638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69842 0.30158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 -0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 0.00000 -0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 -0.00000 0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 -0.00000 0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 -0.00000 0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 -0.00000 0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 -0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 -0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 0.00000 -0.00000 2.20905 A48 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 -0.00000 0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 -0.00000 -0.00000 1.92930 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-3.14128 D116 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 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 0.000013 0.000004 NO Predicted change in Energy=-7.742647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719725 2.594767 2 9 0 -3.548502 -0.954825 1.778534 3 9 0 -6.994536 -0.945069 -1.382984 4 8 0 -0.814692 0.222571 -1.278033 5 7 0 -2.097937 2.014388 0.698563 6 7 0 1.549808 -1.063093 0.252818 7 7 0 -1.832668 2.723065 -0.422936 8 7 0 -3.638111 3.568454 0.633368 9 7 0 8.612137 1.019731 -1.665166 10 6 0 -1.509662 -0.228793 -0.144029 11 6 0 -0.881547 -1.592057 0.276932 12 6 0 -1.347327 0.810982 0.992384 13 6 0 -2.997373 -0.431841 -0.467392 14 6 0 -0.813237 -2.562917 -0.906228 15 6 0 0.483069 -1.423743 0.893568 16 6 0 -3.942579 -0.781196 0.494763 17 6 0 -3.470308 -0.266431 -1.769009 18 6 0 2.649739 -0.992364 1.080794 19 6 0 -5.287166 -0.959082 0.221192 20 6 0 -4.810821 -0.435690 -2.096701 21 6 0 -3.181638 2.524973 1.303391 22 6 0 2.404307 -1.311100 2.387668 23 6 0 -5.698479 -0.778906 -1.090267 24 6 0 3.943154 -0.575761 0.505418 25 6 0 -2.782835 3.642502 -0.414607 26 6 0 5.141584 -0.714013 1.215381 27 6 0 3.975149 -0.026189 -0.781511 28 6 0 6.343821 -0.303520 0.662313 29 6 0 5.172785 0.385695 -1.344608 30 6 0 6.363277 0.250402 -0.622597 31 6 0 7.607143 0.675857 -1.200125 32 1 0 -1.539515 -2.010873 1.044100 33 1 0 -0.290315 1.069773 1.080927 34 1 0 -1.705012 0.422727 1.945127 35 1 0 -0.146074 -2.170508 -1.674220 36 1 0 -1.805657 -2.709218 -1.339298 37 1 0 -0.434482 -3.531957 -0.572729 38 1 0 -0.993019 1.173766 -1.371718 39 1 0 -2.753566 -0.004805 -2.537706 40 1 0 -5.985370 -1.226400 1.003871 41 1 0 -5.166837 -0.304953 -3.111207 42 1 0 -3.589773 2.111659 2.214378 43 1 0 3.087511 -1.316055 3.223787 44 1 0 -2.853458 4.391691 -1.189594 45 1 0 5.144384 -1.157988 2.204974 46 1 0 3.046680 0.073409 -1.331437 47 1 0 7.268802 -0.414958 1.216588 48 1 0 5.191286 0.813204 -2.340730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441146 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606264 4.266449 6.290061 0.000000 5 N 5.064272 3.476593 6.088341 2.960449 0.000000 6 N 2.560557 5.322809 8.700321 3.096336 4.793289 7 N 5.959219 4.617081 6.404825 2.831949 1.352905 8 N 7.145816 4.666850 5.975211 4.777037 2.188951 9 N 9.352719 12.792150 15.732397 9.468392 11.012822 10 C 3.850651 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656313 2.929383 6.373152 2.405145 1.448424 13 C 5.007416 2.370958 4.132677 2.418572 2.855253 14 C 3.925553 4.156391 6.407276 2.810193 5.017722 15 C 1.747183 4.154108 7.831118 3.018342 4.303529 16 C 5.225521 1.354072 3.587092 3.732832 3.355522 17 C 6.241878 3.614563 3.609674 2.744536 3.629662 18 C 2.536185 6.237503 9.954119 4.363762 5.632680 19 C 6.530948 2.334156 2.342795 4.862819 4.386410 20 C 7.387513 4.108576 2.353183 4.131897 4.601752 21 C 5.927786 3.531197 5.813432 4.191330 1.341984 22 C 1.717087 5.994491 10.133610 5.113851 5.846551 23 C 7.486022 3.589340 1.339051 4.988947 4.895539 24 C 3.984184 7.608510 11.105652 5.143455 6.575786 25 C 7.091326 5.150877 6.302538 4.039185 2.087819 26 C 4.712210 8.711644 12.413311 6.524686 7.753834 27 C 4.967132 8.001345 11.024522 4.821928 6.575481 28 C 6.085795 9.976383 13.509500 7.435457 8.754273 29 C 6.286277 9.360120 12.239938 5.990068 7.725968 30 C 6.763711 10.269439 13.432740 7.207885 8.743527 31 C 8.195600 11.661045 14.692511 8.434385 9.979242 32 H 2.780061 2.385510 6.064975 3.302415 4.078474 33 H 3.339781 3.898902 7.421389 2.560745 2.075090 34 H 3.322133 2.307349 6.397363 3.349851 2.059538 35 H 4.385138 4.997591 6.963329 2.516116 5.191649 36 H 4.794224 3.979482 5.480748 3.095343 5.152742 37 H 3.836526 4.676234 7.098085 3.839074 5.928339 38 H 5.209753 4.580992 6.364573 0.972290 2.492700 39 H 6.446272 4.490477 4.494808 2.323297 3.870456 40 H 6.937741 2.571416 2.606653 5.834597 5.070311 41 H 8.340401 5.191427 2.595570 4.751840 5.414041 42 H 5.801132 3.097578 5.820396 4.844241 2.129021 43 H 2.454608 6.801170 11.090881 6.153125 6.660141 44 H 8.040635 6.154520 6.757731 4.641762 3.128502 45 H 4.447792 8.705711 12.659864 7.039024 8.048879 46 H 4.889543 7.363804 10.092868 3.864621 5.861347 47 H 6.789965 10.845336 14.507984 8.483658 9.690504 48 H 7.106665 9.822330 12.349213 6.127801 7.988299 6 7 8 9 10 6 N 0.000000 7 N 5.121794 0.000000 8 N 6.964951 2.256122 0.000000 9 N 7.608766 10.655441 12.721943 0.000000 10 C 3.195919 2.982547 4.421960 10.311328 0.000000 11 C 2.488347 4.473781 5.861447 10.036096 1.558918 12 C 3.528810 2.427909 3.602809 10.310047 1.548845 13 C 4.646938 3.363323 4.198163 11.761057 1.535929 14 C 3.029330 5.405036 6.924160 10.111826 2.552272 15 C 1.295592 4.928674 6.478723 8.865632 2.544698 16 C 5.504935 4.192105 4.362495 12.865828 2.575323 17 C 5.470285 3.664814 4.528346 12.151151 2.546784 18 C 1.378549 6.013118 7.780637 6.865786 4.402709 19 C 6.837838 5.089859 4.836100 14.165616 3.864745 20 C 6.809660 4.652808 4.986151 13.508526 3.841014 21 C 6.030299 2.199810 1.321419 12.254437 3.531821 22 C 2.312848 6.490450 7.962313 7.771447 4.785398 23 C 7.377147 5.258671 5.110339 14.434657 4.329455 24 C 2.455485 6.715966 8.640976 5.390402 5.502305 25 C 6.431164 1.322215 1.354708 11.759601 4.084251 26 C 3.734869 7.945928 9.785771 4.831993 6.806064 27 C 2.833247 6.435659 8.537275 4.834920 5.525448 28 C 4.871058 8.785952 10.706633 3.509047 7.895123 29 C 4.216245 7.442388 9.574666 3.511966 6.817190 30 C 5.065679 8.563144 10.612006 2.595417 7.902014 31 C 6.467326 9.690465 11.755193 1.159536 9.222249 32 H 3.326910 4.964705 5.975089 10.935297 2.142043 33 H 2.936142 2.715480 4.201363 9.316501 2.161850 34 H 3.957957 3.303872 3.918313 10.946881 2.197092 35 H 2.795685 5.325163 7.103166 9.321157 2.823316 36 H 4.062475 5.509096 6.830700 11.069855 2.769258 37 H 3.273258 6.411135 7.882496 10.185902 3.500098 38 H 3.756144 2.001381 4.092849 9.610872 1.934247 39 H 5.236986 3.572336 4.858633 11.445095 2.706873 40 H 7.574276 5.905843 5.351404 15.008533 4.727035 41 H 7.550150 5.245225 5.600191 13.917829 4.710083 42 H 6.351539 3.227485 2.150391 12.850283 3.920033 43 H 3.354874 7.336295 8.706473 7.738169 5.801579 44 H 7.157093 2.100975 2.148626 11.960609 4.924213 45 H 4.091564 8.405220 10.096604 5.634337 7.117411 46 H 2.458074 5.626196 7.795013 5.655193 4.718211 47 H 5.835737 9.765858 11.626197 3.488178 8.885233 48 H 4.848438 7.527379 9.715705 3.493030 7.128391 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506900 2.890348 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863948 4.489797 17 C 3.555958 3.645978 1.394717 3.616389 4.904883 18 C 3.670941 4.385933 5.882257 4.290349 2.217115 19 C 4.451207 4.387505 2.448527 4.884610 5.827832 20 C 4.733974 4.805459 2.437880 4.682201 6.159808 21 C 4.826383 2.529662 3.451431 6.031449 5.402813 22 C 3.915480 4.530432 6.172732 4.771728 2.436427 23 C 5.072798 5.079144 2.793636 5.204052 6.524029 24 C 4.935869 5.490845 7.009849 5.344603 3.583562 25 C 5.611927 3.472436 4.080328 6.529030 6.168005 26 C 6.158714 6.669431 8.315887 6.586316 4.723245 27 C 5.211501 5.672416 6.991372 5.420256 4.117483 28 C 7.349476 7.778484 9.410133 7.667377 5.971331 29 C 6.572353 6.939326 8.257684 6.687222 5.502447 30 C 7.529361 7.897836 9.386763 7.713466 6.299076 31 C 8.909714 9.219972 10.687360 9.026563 7.716496 32 H 1.094018 2.828865 2.627413 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173568 2.617412 34 H 2.742321 1.089221 2.867182 4.223691 3.050070 35 H 2.163913 4.176490 3.550958 1.090368 2.747183 36 H 2.171227 4.247189 2.714195 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769854 3.749321 39 H 3.734436 3.886458 2.127910 3.601463 4.925732 40 H 5.168283 5.065817 3.424042 5.673246 6.472389 41 H 5.612472 5.716068 3.422344 5.377190 7.015081 42 H 4.980532 2.865937 3.743290 6.268892 5.552625 43 H 4.951116 5.401040 7.171642 5.816144 3.496374 44 H 6.468723 4.455439 4.879421 7.253233 7.020773 45 H 6.341735 6.891264 8.599828 6.866342 4.849563 46 H 4.559781 5.025082 6.126372 4.693610 3.710015 47 H 8.288348 8.705795 10.403385 8.627828 6.867907 48 H 7.036813 7.339149 8.491977 7.036355 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621682 6.789943 0.000000 19 C 1.383619 2.782380 7.983388 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487645 4.161119 6.813675 4.212250 4.793787 22 C 6.644310 7.271891 1.367388 7.998519 8.540140 23 C 2.365483 2.384967 8.628546 1.386205 1.385151 24 C 7.888415 7.760677 1.475648 9.242647 9.133604 25 C 4.662731 4.193659 7.295962 5.277357 4.855287 26 C 9.112948 9.125327 2.510953 10.478898 10.492746 27 C 8.055391 7.514499 2.481610 9.363022 8.893294 28 C 10.298848 10.110877 3.780989 11.657797 11.491548 29 C 9.372021 8.678043 3.761301 10.661648 10.045531 30 C 10.417454 9.913666 4.270407 11.743409 11.291775 31 C 11.764002 11.132002 5.706261 13.075029 12.499809 32 H 2.754739 3.832052 4.311445 3.978483 4.800758 33 H 4.136267 4.474364 3.591145 5.461128 5.727016 34 H 2.925695 4.169654 4.659766 4.208703 5.169072 35 H 4.587824 3.832105 4.098133 5.611682 4.994793 36 H 3.412841 2.987126 5.353035 4.197500 3.843644 37 H 4.583991 4.616382 4.323897 5.549643 5.573303 38 H 4.000692 2.892917 4.896592 5.052337 4.206134 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638622 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383808 4.640793 7.060558 4.035268 5.154159 43 H 7.560146 8.308713 2.211072 8.903832 9.563801 44 H 5.548154 4.734377 8.026699 6.045166 5.287506 45 H 9.254171 9.528921 2.741252 10.620367 10.868865 46 H 7.274277 6.540496 2.666888 8.539888 7.911077 47 H 11.240561 11.147391 4.656993 12.607110 12.525798 48 H 9.695856 8.747325 4.628862 10.931716 10.082730 21 22 23 24 25 21 C 0.000000 22 C 6.862500 0.000000 23 C 4.793715 8.833709 0.000000 24 C 7.811144 2.540008 9.774894 0.000000 25 C 2.087925 7.700478 5.339133 7.992441 0.000000 26 C 8.931674 3.037014 11.082743 1.399785 9.188716 27 C 7.878759 3.763275 9.707780 1.399728 7.698328 28 C 9.957195 4.417221 12.178445 2.421144 10.001335 29 C 9.021352 4.947066 10.936423 2.420534 8.646593 30 C 9.999425 5.212814 12.114625 2.794988 9.757098 31 C 11.228741 6.624935 13.385365 4.230868 10.833728 32 H 4.830911 4.224760 4.834278 5.692924 5.969448 33 H 3.244510 3.825849 6.113913 4.578346 3.881779 34 H 2.647959 4.482021 5.158034 5.913673 4.134851 35 H 6.334695 4.872572 5.753848 4.900593 6.506167 36 H 6.022781 5.793859 4.352262 6.403392 6.492632 37 H 6.910362 4.664213 5.962953 5.391213 7.550670 38 H 3.711068 5.643524 5.102303 5.563298 3.195960 39 H 4.619205 7.250474 3.371472 7.377849 4.220338 40 H 4.692913 8.503456 2.160548 9.962297 5.997876 41 H 5.606976 9.411281 2.142773 9.805369 5.342052 42 H 1.080417 6.904658 4.870594 8.178493 3.147410 43 H 7.598924 1.079762 9.802714 2.944434 8.502126 44 H 3.131663 8.541823 5.902464 8.587351 1.080221 45 H 9.148754 2.750425 11.338871 2.161119 9.630561 46 H 7.193360 4.020106 8.789904 2.144556 6.896538 47 H 10.856446 5.083090 13.175903 3.404637 10.961714 48 H 9.290621 5.885377 11.076347 3.404058 8.677643 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807957 6.138676 8.075135 7.516943 8.387215 33 H 5.718872 4.781631 6.787705 6.016365 6.916910 34 H 6.978581 6.316670 8.182712 7.624160 8.468778 35 H 6.199233 4.730698 7.145891 5.910420 7.024127 36 H 7.666249 6.397459 8.729709 7.633948 8.718055 37 H 6.498512 5.637272 7.608779 6.883693 7.779347 38 H 6.920270 5.144990 7.755571 6.216021 7.451769 39 H 8.770521 6.954156 9.648410 8.025149 9.319313 40 H 11.140753 10.190193 12.368400 11.516016 12.542544 41 H 11.187057 9.438279 12.113411 10.512167 11.808689 42 H 9.231414 8.412716 10.340130 9.613935 10.515508 43 H 2.935195 4.300474 4.264966 5.302316 5.289528 44 H 9.786360 8.143346 10.491164 8.971768 10.120275 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229716 3.324490 0.000000 34 H 9.832240 2.600317 1.779572 0.000000 35 H 8.272783 3.058828 4.255709 4.717503 0.000000 36 H 10.003945 2.497819 4.736509 4.539456 1.776682 37 H 9.097640 2.479704 4.891960 4.857301 1.774825 38 H 8.616272 4.034446 2.553444 3.474544 3.463090 39 H 10.468845 4.281070 4.507419 4.623640 3.497841 40 H 13.900813 4.514714 6.141009 4.682632 6.493142 41 H 12.953332 5.773578 6.576042 6.170922 5.545566 42 H 11.793697 4.750618 3.640969 2.545055 6.731806 43 H 6.630671 5.161703 4.657653 5.256102 5.930989 44 H 11.100978 6.907146 4.770756 5.186336 7.115283 45 H 4.585071 6.837364 5.980163 7.034231 6.637943 46 H 4.601957 5.569614 4.236482 5.782428 3.917441 47 H 2.672986 8.953388 7.704744 9.042225 8.149791 48 H 2.675109 8.045879 6.466956 8.128959 6.150950 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805639 0.000000 39 H 3.106213 4.656188 2.418281 0.000000 40 H 5.015894 6.213986 6.027254 4.947688 0.000000 41 H 4.496408 6.265191 4.757436 2.498574 4.295687 42 H 6.249203 7.040897 4.525799 5.268868 4.283323 43 H 6.834159 5.632778 6.630882 8.308571 9.340944 44 H 7.179360 8.307597 3.721485 4.599627 6.795816 45 H 7.954322 6.668966 7.476464 9.284420 11.194586 46 H 5.593590 5.068805 4.187072 5.924868 9.419188 47 H 9.702679 8.500465 8.802332 10.710313 13.280691 48 H 7.897312 7.324992 6.270137 7.989282 11.843310 41 42 43 44 45 41 H 0.000000 42 H 6.057145 0.000000 43 H 10.454126 7.573258 0.000000 44 H 5.576988 4.162660 9.346198 0.000000 45 H 11.632314 9.326102 2.300803 10.309584 0.000000 46 H 8.412646 7.795497 4.762599 7.312955 4.292191 47 H 13.167651 11.193213 4.724830 11.460966 2.458079 48 H 10.446753 9.977073 6.318502 8.879674 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832797 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785094826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363259415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1396 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2619 2174. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000030 -0.000001384 -0.000000904 2 9 0.000000003 -0.000001000 -0.000000450 3 9 -0.000000014 0.000000727 -0.000000381 4 8 -0.000000014 0.000000674 0.000000180 5 7 -0.000000045 -0.000000420 0.000001296 6 7 0.000000038 -0.000000184 -0.000000579 7 7 0.000000057 0.000000260 0.000001588 8 7 -0.000000003 -0.000000460 0.000002046 9 7 -0.000000087 0.000000850 0.000000530 10 6 -0.000000003 0.000000064 -0.000000039 11 6 -0.000000030 -0.000000167 -0.000000832 12 6 0.000000015 -0.000000569 0.000000526 13 6 -0.000000016 0.000000225 -0.000000141 14 6 -0.000000014 0.000000474 -0.000001338 15 6 0.000000009 -0.000000520 -0.000000689 16 6 -0.000000016 -0.000000298 -0.000000322 17 6 0.000000022 0.000000972 -0.000000005 18 6 -0.000000000 -0.000000597 -0.000000533 19 6 0.000000060 -0.000000154 -0.000000397 20 6 -0.000000059 0.000001134 -0.000000139 21 6 0.000000021 -0.000000749 0.000001439 22 6 0.000000026 -0.000001303 -0.000000645 23 6 -0.000000030 0.000000564 -0.000000265 24 6 0.000000046 -0.000000277 -0.000000283 25 6 -0.000000045 0.000000309 0.000002075 26 6 -0.000000008 -0.000000618 -0.000000378 27 6 -0.000000042 0.000000374 -0.000000006 28 6 -0.000000040 -0.000000396 -0.000000037 29 6 -0.000000108 0.000000684 0.000000126 30 6 -0.000000097 0.000000291 0.000000144 31 6 0.000000269 0.000000778 0.000000206 32 1 0.000000032 -0.000000589 -0.000001028 33 1 0.000000015 -0.000000597 0.000000645 34 1 0.000000028 -0.000001071 0.000000293 35 1 -0.000000015 0.000000911 -0.000001132 36 1 -0.000000012 0.000000720 -0.000001406 37 1 -0.000000003 0.000000300 -0.000001872 38 1 -0.000000021 0.000000733 0.000000709 39 1 -0.000000021 0.000001401 0.000000079 40 1 0.000000018 -0.000000585 -0.000000557 41 1 -0.000000044 0.000001700 -0.000000064 42 1 0.000000024 -0.000001229 0.000001218 43 1 0.000000037 -0.000001763 -0.000000716 44 1 -0.000000011 0.000000654 0.000002485 45 1 0.000000022 -0.000001167 -0.000000627 46 1 -0.000000016 0.000000688 0.000000038 47 1 0.000000048 -0.000000630 -0.000000243 48 1 -0.000000009 0.000001240 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002485 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000081 Search for a local minimum. Step number 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 25 26 34 64 83 85 88 117 DE= 2.55D-11 DEPred=-7.74D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00177 0.00199 0.00330 0.00346 0.00425 Eigenvalues --- 0.00555 0.00903 0.01097 0.01466 0.01523 Eigenvalues --- 0.01654 0.01819 0.01919 0.01980 0.02096 Eigenvalues --- 0.02126 0.02150 0.02158 0.02180 0.02191 Eigenvalues --- 0.02194 0.02208 0.02218 0.02241 0.02273 Eigenvalues --- 0.02274 0.02284 0.02342 0.02410 0.02427 Eigenvalues --- 0.02508 0.02886 0.03309 0.03831 0.04660 Eigenvalues --- 0.04818 0.05066 0.05288 0.05594 0.05657 Eigenvalues --- 0.05697 0.05740 0.06445 0.06507 0.07665 Eigenvalues --- 0.07948 0.08242 0.08722 0.09211 0.12264 Eigenvalues --- 0.12940 0.14108 0.15143 0.15430 0.15716 Eigenvalues --- 0.15924 0.15944 0.15977 0.15992 0.16003 Eigenvalues --- 0.16009 0.16034 0.16103 0.16353 0.16610 Eigenvalues --- 0.17428 0.18367 0.20021 0.21410 0.21900 Eigenvalues --- 0.22445 0.22731 0.22867 0.23488 0.23736 Eigenvalues --- 0.24097 0.24212 0.24540 0.24865 0.25189 Eigenvalues --- 0.25561 0.25871 0.26318 0.26951 0.27223 Eigenvalues --- 0.28158 0.28236 0.29658 0.31332 0.31368 Eigenvalues --- 0.31927 0.33020 0.33432 0.34043 0.34402 Eigenvalues --- 0.34530 0.34594 0.34832 0.34870 0.35044 Eigenvalues --- 0.35380 0.35484 0.35513 0.35579 0.35641 Eigenvalues --- 0.35660 0.35673 0.35976 0.36160 0.36295 Eigenvalues --- 0.36672 0.38669 0.40773 0.41936 0.42604 Eigenvalues --- 0.42947 0.43780 0.44114 0.45756 0.46233 Eigenvalues --- 0.46638 0.46728 0.47331 0.47637 0.47854 Eigenvalues --- 0.48628 0.49133 0.49786 0.50152 0.51253 Eigenvalues --- 0.52947 0.53401 0.55184 0.56045 0.60765 Eigenvalues --- 0.63241 0.66218 1.27626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.99080185D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27165 0.72835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44832 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 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 0.000011 0.000004 NO Predicted change in Energy=-1.970194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749461 -1.719717 2.594768 2 9 0 -3.548505 -0.954834 1.778531 3 9 0 -6.994533 -0.945074 -1.382994 4 8 0 -0.814692 0.222581 -1.278027 5 7 0 -2.097945 2.014389 0.698571 6 7 0 1.549810 -1.063089 0.252818 7 7 0 -1.832675 2.723069 -0.422926 8 7 0 -3.638125 3.568449 0.633374 9 7 0 8.612144 1.019712 -1.665174 10 6 0 -1.509663 -0.228788 -0.144025 11 6 0 -0.881546 -1.592052 0.276933 12 6 0 -1.347332 0.810985 0.992390 13 6 0 -2.997373 -0.431839 -0.467392 14 6 0 -0.813234 -2.562909 -0.906230 15 6 0 0.483071 -1.423737 0.893569 16 6 0 -3.942580 -0.781201 0.494761 17 6 0 -3.470306 -0.266425 -1.769009 18 6 0 2.649741 -0.992360 1.080794 19 6 0 -5.287166 -0.959089 0.221185 20 6 0 -4.810818 -0.435687 -2.096705 21 6 0 -3.181650 2.524969 1.303397 22 6 0 2.404310 -1.311095 2.387668 23 6 0 -5.698477 -0.778908 -1.090273 24 6 0 3.943157 -0.575762 0.505416 25 6 0 -2.782846 3.642502 -0.414598 26 6 0 5.141585 -0.714002 1.215385 27 6 0 3.975155 -0.026206 -0.781520 28 6 0 6.343823 -0.303513 0.662316 29 6 0 5.172792 0.385673 -1.344618 30 6 0 6.363282 0.250392 -0.622602 31 6 0 7.607150 0.675842 -1.200132 32 1 0 -1.539512 -2.010871 1.044100 33 1 0 -0.290321 1.069777 1.080936 34 1 0 -1.705019 0.422727 1.945133 35 1 0 -0.146072 -2.170496 -1.674221 36 1 0 -1.805654 -2.709211 -1.339299 37 1 0 -0.434476 -3.531949 -0.572734 38 1 0 -0.993021 1.173775 -1.371709 39 1 0 -2.753563 -0.004795 -2.537704 40 1 0 -5.985371 -1.226411 1.003862 41 1 0 -5.166832 -0.304947 -3.111211 42 1 0 -3.589785 2.111652 2.214382 43 1 0 3.087513 -1.316050 3.223787 44 1 0 -2.853471 4.391693 -1.189585 45 1 0 5.144383 -1.157963 2.204984 46 1 0 3.046688 0.073383 -1.331449 47 1 0 7.268802 -0.414942 1.216595 48 1 0 5.191296 0.813169 -2.340745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441148 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606260 4.266449 6.290061 0.000000 5 N 5.064270 3.476597 6.088342 2.960449 0.000000 6 N 2.560556 5.322813 8.700322 3.096336 4.793295 7 N 5.959216 4.617083 6.404825 2.831949 1.352905 8 N 7.145815 4.666852 5.975207 4.777035 2.188951 9 N 9.352720 12.792159 15.732399 9.468397 11.012842 10 C 3.850649 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656311 2.929385 6.373152 2.405145 1.448424 13 C 5.007416 2.370958 4.132677 2.418572 2.855254 14 C 3.925554 4.156388 6.407273 2.810194 5.017722 15 C 1.747182 4.154110 7.831118 3.018340 4.303531 16 C 5.225523 1.354072 3.587092 3.732832 3.355524 17 C 6.241878 3.614563 3.609674 2.744536 3.629662 18 C 2.536185 6.237508 9.954120 4.363761 5.632687 19 C 6.530950 2.334156 2.342795 4.862819 4.386411 20 C 7.387513 4.108576 2.353183 4.131897 4.601752 21 C 5.927785 3.531199 5.813430 4.191328 1.341984 22 C 1.717087 5.994495 10.133612 5.113849 5.846553 23 C 7.486023 3.589341 1.339051 4.988947 4.895539 24 C 3.984184 7.608516 11.105653 5.143456 6.575797 25 C 7.091324 5.150879 6.302535 4.039184 2.087819 26 C 4.712210 8.711648 12.413312 6.524686 7.753838 27 C 4.967132 8.001354 11.024524 4.821934 6.575503 28 C 6.085795 9.976388 13.509501 7.435458 8.754281 29 C 6.286278 9.360130 12.239940 5.990074 7.725992 30 C 6.763711 10.269447 13.432742 7.207889 8.743543 31 C 8.195601 11.661054 14.692513 8.434389 9.979261 32 H 2.780061 2.385509 6.064977 3.302415 4.078475 33 H 3.339777 3.898904 7.421390 2.560744 2.075090 34 H 3.322132 2.307352 6.397364 3.349851 2.059537 35 H 4.385140 4.997588 6.963324 2.516116 5.191649 36 H 4.794225 3.979476 5.480743 3.095345 5.152742 37 H 3.836529 4.676231 7.098083 3.839074 5.928339 38 H 5.209749 4.580992 6.364573 0.972290 2.492699 39 H 6.446270 4.490477 4.494808 2.323297 3.870455 40 H 6.937744 2.571416 2.606653 5.834597 5.070313 41 H 8.340401 5.191427 2.595570 4.751840 5.414041 42 H 5.801133 3.097581 5.820395 4.844240 2.129021 43 H 2.454608 6.801175 11.090884 6.153123 6.660144 44 H 8.040633 6.154522 6.757727 4.641760 3.128502 45 H 4.447791 8.705712 12.659865 7.039022 8.048876 46 H 4.889544 7.363815 10.092870 3.864630 5.861377 47 H 6.789964 10.845340 14.507985 8.483658 9.690509 48 H 7.106666 9.822341 12.349215 6.127809 7.988329 6 7 8 9 10 6 N 0.000000 7 N 5.121799 0.000000 8 N 6.964957 2.256122 0.000000 9 N 7.608766 10.655462 12.721969 0.000000 10 C 3.195921 2.982547 4.421958 10.311335 0.000000 11 C 2.488347 4.473781 5.861446 10.036096 1.558917 12 C 3.528817 2.427909 3.602809 10.310062 1.548845 13 C 4.646940 3.363324 4.198160 11.761062 1.535929 14 C 3.029328 5.405036 6.924157 10.111821 2.552272 15 C 1.295593 4.928675 6.478725 8.865632 2.544699 16 C 5.504938 4.192106 4.362494 12.865834 2.575323 17 C 5.470285 3.664813 4.528340 12.151153 2.546784 18 C 1.378549 6.013123 7.780645 6.865786 4.402711 19 C 6.837840 5.089860 4.836097 14.165622 3.864744 20 C 6.809660 4.652807 4.986145 13.508528 3.841014 21 C 6.030305 2.199810 1.321419 12.254460 3.531820 22 C 2.312847 6.490451 7.962318 7.771448 4.785398 23 C 7.377148 5.258671 5.110335 14.434660 4.329455 24 C 2.455484 6.715976 8.640989 5.390403 5.502309 25 C 6.431169 1.322215 1.354708 11.759625 4.084250 26 C 3.734869 7.945932 9.785777 4.831994 6.806066 27 C 2.833245 6.435681 8.537301 4.834921 5.525456 28 C 4.871058 8.785959 10.706644 3.509047 7.895126 29 C 4.216244 7.442412 9.574694 3.511967 6.817198 30 C 5.065679 8.563160 10.612027 2.595417 7.902019 31 C 6.467327 9.690484 11.755217 1.159536 9.222255 32 H 3.326910 4.964705 5.975088 10.935297 2.142043 33 H 2.936150 2.715480 4.201364 9.316519 2.161850 34 H 3.957965 3.303872 3.918313 10.946897 2.197093 35 H 2.795684 5.325162 7.103163 9.321152 2.823315 36 H 4.062474 5.509096 6.830695 11.069850 2.769257 37 H 3.273255 6.411135 7.882493 10.185891 3.500098 38 H 3.756147 2.001380 4.092847 9.610883 1.934247 39 H 5.236985 3.572334 4.858627 11.445096 2.706872 40 H 7.574278 5.905845 5.351402 15.008540 4.727035 41 H 7.550149 5.245224 5.600184 13.917828 4.710083 42 H 6.351547 3.227485 2.150391 12.850307 3.920033 43 H 3.354874 7.336297 8.706479 7.738170 5.801579 44 H 7.157098 2.100975 2.148626 11.960634 4.924212 45 H 4.091566 8.405216 10.096602 5.634338 7.117411 46 H 2.458072 5.626227 7.795046 5.655194 4.718222 47 H 5.835738 9.765861 11.626204 3.488178 8.885234 48 H 4.848436 7.527411 9.715741 3.493031 7.128401 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506901 2.890350 3.866467 2.493471 0.000000 16 C 3.174092 3.085126 1.393272 3.863944 4.489798 17 C 3.555959 3.645978 1.394717 3.616387 4.904883 18 C 3.670941 4.385940 5.882258 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884606 5.827833 20 C 4.733975 4.805459 2.437880 4.682199 6.159808 21 C 4.826383 2.529662 3.451430 6.031447 5.402815 22 C 3.915480 4.530435 6.172733 4.771729 2.436427 23 C 5.072798 5.079144 2.793635 5.204049 6.524030 24 C 4.935869 5.490855 7.009852 5.344600 3.583562 25 C 5.611926 3.472436 4.080327 6.529028 6.168006 26 C 6.158715 6.669435 8.315888 6.586318 4.723245 27 C 5.211500 5.672435 6.991377 5.420247 4.117483 28 C 7.349477 7.778491 9.410136 7.667377 5.971331 29 C 6.572353 6.939345 8.257690 6.687213 5.502447 30 C 7.529362 7.897850 9.386767 7.713461 6.299076 31 C 8.909714 9.219987 10.687365 9.026558 7.716496 32 H 1.094018 2.828865 2.627414 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742323 1.089221 2.867183 4.223692 3.050074 35 H 2.163913 4.176491 3.550955 1.090368 2.747184 36 H 2.171227 4.247189 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417875 2.722721 3.769855 3.749320 39 H 3.734436 3.886457 2.127910 3.601462 4.925731 40 H 5.168283 5.065819 3.424042 5.673242 6.472391 41 H 5.612472 5.716068 3.422343 5.377188 7.015081 42 H 4.980532 2.865937 3.743289 6.268891 5.552628 43 H 4.951117 5.401043 7.171644 5.816144 3.496374 44 H 6.468722 4.455439 4.879419 7.253230 7.020774 45 H 6.341737 6.891263 8.599828 6.866347 4.849564 46 H 4.559779 5.025107 6.126379 4.693596 3.710014 47 H 8.288349 8.705799 10.403387 8.627831 6.867908 48 H 7.036812 7.339172 8.491984 7.036342 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621686 6.789944 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754798 1.390326 8.128120 2.423525 0.000000 21 C 3.487645 4.161116 6.813683 4.212249 4.793784 22 C 6.644313 7.271892 1.367388 7.998522 8.540141 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888419 7.760678 1.475648 9.242651 9.133604 25 C 4.662731 4.193655 7.295968 5.277356 4.855284 26 C 9.112951 9.125327 2.510953 10.478901 10.492746 27 C 8.055397 7.514501 2.481610 9.363027 8.893295 28 C 10.298852 10.110877 3.780989 11.657800 11.491548 29 C 9.372028 8.678045 3.761301 10.661653 10.045532 30 C 10.417460 9.913667 4.270407 11.743414 11.291775 31 C 11.764008 11.132004 5.706262 13.075034 12.499810 32 H 2.754740 3.832054 4.311445 3.978485 4.800760 33 H 4.136268 4.474363 3.591153 5.461129 5.727016 34 H 2.925697 4.169655 4.659773 4.208704 5.169073 35 H 4.587820 3.832101 4.098132 5.611677 4.994788 36 H 3.412836 2.987125 5.353034 4.197495 3.843642 37 H 4.583988 4.616381 4.323894 5.549641 5.573301 38 H 4.000692 2.892916 4.896594 5.052336 4.206133 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837792 2.163607 8.896306 3.398124 1.083080 42 H 3.383809 4.640791 7.060567 4.035268 5.154157 43 H 7.560149 8.308713 2.211072 8.903836 9.563802 44 H 5.548153 4.734372 8.026705 6.045164 5.287501 45 H 9.254172 9.528920 2.741252 10.620368 10.868865 46 H 7.274285 6.540499 2.666888 8.539894 7.911078 47 H 11.240564 11.147391 4.656993 12.607112 12.525798 48 H 9.695864 8.747328 4.628862 10.931722 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862505 0.000000 23 C 4.793713 8.833711 0.000000 24 C 7.811157 2.540008 9.774896 0.000000 25 C 2.087925 7.700481 5.339130 7.992452 0.000000 26 C 8.931681 3.037013 11.082744 1.399785 9.188721 27 C 7.878783 3.763276 9.707782 1.399728 7.698353 28 C 9.957205 4.417220 12.178446 2.421144 10.001344 29 C 9.021378 4.947067 10.936426 2.420534 8.646621 30 C 9.999445 5.212814 12.114627 2.794988 9.757117 31 C 11.228763 6.624936 13.385367 4.230869 10.833750 32 H 4.830911 4.224760 4.834280 5.692924 5.969448 33 H 3.244511 3.825851 6.113913 4.578358 3.881780 34 H 2.647959 4.482026 5.158035 5.913683 4.134851 35 H 6.334693 4.872573 5.753843 4.900591 6.506165 36 H 6.022777 5.793860 4.352258 6.403390 6.492629 37 H 6.910360 4.664213 5.962950 5.391208 7.550668 38 H 3.711066 5.643523 5.102302 5.563303 3.195958 39 H 4.619201 7.250473 3.371472 7.377848 4.220333 40 H 4.692913 8.503460 2.160548 9.962302 5.997876 41 H 5.606973 9.411280 2.142773 9.805368 5.342047 42 H 1.080417 6.904665 4.870592 8.178507 3.147411 43 H 7.598930 1.079762 9.802717 2.944435 8.502130 44 H 3.131663 8.541825 5.902460 8.587362 1.080221 45 H 9.148752 2.750423 11.338872 2.161119 9.630558 46 H 7.193391 4.020108 8.789907 2.144556 6.896571 47 H 10.856453 5.083089 13.175904 3.404638 10.961719 48 H 9.290654 5.885379 11.076350 3.404059 8.677679 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807957 6.138675 8.075135 7.516942 8.387214 33 H 5.718877 4.781653 6.787713 6.016387 6.916926 34 H 6.978586 6.316688 8.182720 7.624179 8.468792 35 H 6.199236 4.730688 7.145892 5.910410 7.024123 36 H 7.666251 6.397451 8.729709 7.633940 8.718051 37 H 6.498512 5.637257 7.608777 6.883677 7.779338 38 H 6.920272 5.145003 7.755574 6.216035 7.451778 39 H 8.770520 6.954156 9.648409 8.025149 9.319313 40 H 11.140757 10.190199 12.368404 11.516022 12.542550 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231422 8.412740 10.340141 9.613961 10.515528 43 H 2.935192 4.300476 4.264965 5.302318 5.289529 44 H 9.786364 8.143370 10.491173 8.971796 10.120295 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229733 3.324489 0.000000 34 H 9.832255 2.600318 1.779572 0.000000 35 H 8.272778 3.058827 4.255711 4.717504 0.000000 36 H 10.003941 2.497819 4.736509 4.539455 1.776682 37 H 9.097631 2.479704 4.891961 4.857303 1.774825 38 H 8.616282 4.034446 2.553443 3.474544 3.463089 39 H 10.468846 4.281071 4.507418 4.623639 3.497838 40 H 13.900819 4.514715 6.141011 4.682634 6.493137 41 H 12.953331 5.773581 6.576042 6.170922 5.545561 42 H 11.793719 4.750619 3.640971 2.545056 6.731805 43 H 6.630672 5.161703 4.657655 5.256107 5.930990 44 H 11.101002 6.907145 4.770757 5.186336 7.115280 45 H 4.585071 6.837365 5.980161 7.034231 6.637950 46 H 4.601958 5.569612 4.236512 5.782451 3.917423 47 H 2.672987 8.953388 7.704748 9.042230 8.149795 48 H 2.675109 8.045878 6.466983 8.128982 6.150936 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805639 0.000000 39 H 3.106214 4.656187 2.418280 0.000000 40 H 5.015888 6.213983 6.027254 4.947688 0.000000 41 H 4.496407 6.265189 4.757435 2.498574 4.295687 42 H 6.249200 7.040896 4.525798 5.268865 4.283323 43 H 6.834159 5.632778 6.630881 8.308570 9.340949 44 H 7.179357 8.307595 3.721483 4.599621 6.795815 45 H 7.954328 6.668973 7.476461 9.284419 11.194588 46 H 5.593578 5.068784 4.187091 5.924869 9.419195 47 H 9.702681 8.500466 8.802333 10.710312 13.280695 48 H 7.897301 7.324972 6.270155 7.989283 11.843317 41 42 43 44 45 41 H 0.000000 42 H 6.057143 0.000000 43 H 10.454126 7.573266 0.000000 44 H 5.576981 4.162660 9.346201 0.000000 45 H 11.632314 9.326102 2.300797 10.309580 0.000000 46 H 8.412645 7.795527 4.762602 7.312988 4.292191 47 H 13.167650 11.193221 4.724828 11.460971 2.458079 48 H 10.446752 9.977105 6.318504 8.879711 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832798 0.0629480 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781275929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359440551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2767 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2903 1143. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000093 -0.000001447 -0.000000735 2 9 0.000000064 -0.000000956 -0.000000377 3 9 0.000000051 0.000000773 -0.000000366 4 8 -0.000000090 0.000000651 0.000000250 5 7 -0.000000117 -0.000000370 0.000001131 6 7 -0.000000201 -0.000000210 -0.000000620 7 7 0.000000029 0.000000128 0.000001521 8 7 0.000000046 -0.000000364 0.000002353 9 7 0.000000009 0.000000948 0.000000485 10 6 0.000000039 0.000000128 -0.000000179 11 6 -0.000000006 -0.000000187 -0.000000747 12 6 0.000000060 -0.000000639 0.000000570 13 6 0.000000006 0.000000235 0.000000088 14 6 0.000000030 0.000000526 -0.000001336 15 6 0.000000132 -0.000000487 -0.000000943 16 6 0.000000012 -0.000000199 -0.000000497 17 6 -0.000000044 0.000000908 -0.000000095 18 6 0.000000050 -0.000000585 -0.000000520 19 6 -0.000000031 -0.000000150 -0.000000443 20 6 0.000000054 0.000001174 -0.000000155 21 6 -0.000000120 -0.000000633 0.000001461 22 6 -0.000000082 -0.000001364 -0.000000618 23 6 -0.000000146 0.000000494 -0.000000151 24 6 0.000000047 -0.000000278 -0.000000261 25 6 0.000000005 0.000000123 0.000001989 26 6 0.000000038 -0.000000771 -0.000000391 27 6 0.000000033 0.000000485 -0.000000053 28 6 0.000000097 -0.000000347 -0.000000343 29 6 0.000000099 0.000000819 0.000000216 30 6 0.000000039 0.000000358 0.000000118 31 6 -0.000000239 0.000000552 0.000000460 32 1 -0.000000005 -0.000000556 -0.000001037 33 1 0.000000014 -0.000000613 0.000000672 34 1 0.000000031 -0.000001089 0.000000285 35 1 -0.000000025 0.000000872 -0.000001114 36 1 0.000000008 0.000000715 -0.000001395 37 1 0.000000003 0.000000289 -0.000001872 38 1 0.000000014 0.000000750 0.000000671 39 1 -0.000000020 0.000001378 0.000000050 40 1 0.000000032 -0.000000554 -0.000000555 41 1 -0.000000048 0.000001685 -0.000000077 42 1 0.000000087 -0.000001231 0.000001149 43 1 0.000000033 -0.000001765 -0.000000669 44 1 -0.000000007 0.000000672 0.000002481 45 1 0.000000046 -0.000001218 -0.000000688 46 1 -0.000000054 0.000000756 0.000000071 47 1 -0.000000019 -0.000000701 -0.000000279 48 1 -0.000000049 0.000001295 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000068 Search for a local minimum. Step number 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 26 34 64 85 88 118 DE= -6.37D-12 DEPred=-1.97D-11 R= 3.23D-01 Trust test= 3.23D-01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00207 0.00221 0.00314 0.00465 Eigenvalues --- 0.00553 0.00962 0.01110 0.01469 0.01527 Eigenvalues --- 0.01643 0.01793 0.01863 0.01982 0.02097 Eigenvalues --- 0.02126 0.02150 0.02161 0.02182 0.02188 Eigenvalues --- 0.02195 0.02204 0.02216 0.02241 0.02272 Eigenvalues --- 0.02274 0.02283 0.02336 0.02359 0.02436 Eigenvalues --- 0.02509 0.02898 0.03336 0.03851 0.04621 Eigenvalues --- 0.04814 0.05065 0.05171 0.05599 0.05615 Eigenvalues --- 0.05678 0.05756 0.06131 0.06471 0.07439 Eigenvalues --- 0.07850 0.08239 0.08582 0.09207 0.12182 Eigenvalues --- 0.12792 0.14340 0.15219 0.15462 0.15642 Eigenvalues --- 0.15909 0.15954 0.15978 0.15991 0.16003 Eigenvalues --- 0.16010 0.16038 0.16100 0.16303 0.16640 Eigenvalues --- 0.17370 0.18386 0.20072 0.20914 0.21909 Eigenvalues --- 0.22433 0.22715 0.22824 0.23390 0.23772 Eigenvalues --- 0.24085 0.24181 0.24549 0.24870 0.25211 Eigenvalues --- 0.25497 0.25866 0.26331 0.27039 0.27260 Eigenvalues --- 0.28289 0.28394 0.29668 0.31116 0.31351 Eigenvalues --- 0.31808 0.33003 0.33167 0.33969 0.34343 Eigenvalues --- 0.34499 0.34602 0.34825 0.34852 0.35156 Eigenvalues --- 0.35337 0.35444 0.35491 0.35521 0.35638 Eigenvalues --- 0.35660 0.35673 0.36043 0.36143 0.36360 Eigenvalues --- 0.36784 0.38749 0.40694 0.41538 0.42292 Eigenvalues --- 0.42982 0.43782 0.44169 0.45905 0.46162 Eigenvalues --- 0.46609 0.46951 0.47306 0.47572 0.47882 Eigenvalues --- 0.48773 0.49135 0.49807 0.50379 0.51529 Eigenvalues --- 0.52700 0.53401 0.55133 0.56150 0.60702 Eigenvalues --- 0.62407 0.64523 1.27511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.42284388D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55637 0.44363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 -0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 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-0.00000 -0.00000 0.00311 D80 -3.13666 0.00000 -0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12280 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 -0.00000 -0.00000 -0.00000 3.13062 D88 0.00357 -0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93451 0.00000 0.00001 0.00002 0.00002 -2.93449 D90 0.20897 0.00000 0.00001 0.00002 0.00002 0.20899 D91 0.22284 0.00000 0.00001 0.00002 0.00003 0.22286 D92 -2.91687 0.00000 0.00001 0.00002 0.00002 -2.91684 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 0.00000 0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 0.00000 0.00000 -0.00000 -0.00000 0.02638 D103 0.01007 -0.00000 0.00000 -0.00000 0.00000 0.01007 D104 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13141 -0.00000 -0.00000 0.00000 0.00000 3.13141 D106 -0.00902 -0.00000 -0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D111 3.12247 0.00000 -0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 0.00000 -0.00000 0.00000 0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.664113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719698 2.594774 2 9 0 -3.548505 -0.954832 1.778530 3 9 0 -6.994532 -0.945075 -1.382996 4 8 0 -0.814691 0.222577 -1.278029 5 7 0 -2.097947 2.014385 0.698569 6 7 0 1.549810 -1.063095 0.252818 7 7 0 -1.832673 2.723069 -0.422924 8 7 0 -3.638122 3.568450 0.633378 9 7 0 8.612143 1.019702 -1.665180 10 6 0 -1.509662 -0.228791 -0.144027 11 6 0 -0.881545 -1.592055 0.276933 12 6 0 -1.347333 0.810982 0.992389 13 6 0 -2.997372 -0.431841 -0.467394 14 6 0 -0.813231 -2.562914 -0.906228 15 6 0 0.483070 -1.423737 0.893570 16 6 0 -3.942579 -0.781201 0.494758 17 6 0 -3.470305 -0.266428 -1.769011 18 6 0 2.649739 -0.992354 1.080796 19 6 0 -5.287166 -0.959090 0.221184 20 6 0 -4.810817 -0.435688 -2.096707 21 6 0 -3.181650 2.524966 1.303396 22 6 0 2.404304 -1.311074 2.387674 23 6 0 -5.698476 -0.778910 -1.090275 24 6 0 3.943155 -0.575759 0.505417 25 6 0 -2.782841 3.642505 -0.414594 26 6 0 5.141586 -0.714013 1.215380 27 6 0 3.975151 -0.026191 -0.781514 28 6 0 6.343824 -0.303528 0.662308 29 6 0 5.172788 0.385686 -1.344614 30 6 0 6.363281 0.250390 -0.622604 31 6 0 7.607149 0.675836 -1.200135 32 1 0 -1.539513 -2.010872 1.044100 33 1 0 -0.290323 1.069775 1.080936 34 1 0 -1.705020 0.422723 1.945130 35 1 0 -0.146068 -2.170503 -1.674218 36 1 0 -1.805650 -2.709217 -1.339298 37 1 0 -0.434474 -3.531953 -0.572729 38 1 0 -0.993019 1.173771 -1.371712 39 1 0 -2.753563 -0.004797 -2.537706 40 1 0 -5.985370 -1.226412 1.003860 41 1 0 -5.166832 -0.304948 -3.111213 42 1 0 -3.589788 2.111644 2.214378 43 1 0 3.087505 -1.316016 3.223795 44 1 0 -2.853462 4.391700 -1.189576 45 1 0 5.144385 -1.157984 2.204974 46 1 0 3.046682 0.073410 -1.331438 47 1 0 7.268805 -0.414969 1.216582 48 1 0 5.191291 0.813191 -2.340736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606255 4.266449 6.290061 0.000000 5 N 5.064254 3.476591 6.088339 2.960450 0.000000 6 N 2.560557 5.322813 8.700321 3.096337 4.793298 7 N 5.959200 4.617081 6.404827 2.831952 1.352904 8 N 7.145797 4.666850 5.975212 4.777040 2.188951 9 N 9.352720 12.792158 15.732396 9.468394 11.012844 10 C 3.850643 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126263 6.367304 2.390662 3.829337 12 C 3.656296 2.929381 6.373150 2.405145 1.448424 13 C 5.007412 2.370957 4.132677 2.418572 2.855251 14 C 3.925560 4.156390 6.407277 2.810195 5.017723 15 C 1.747183 4.154110 7.831118 3.018340 4.303529 16 C 5.225518 1.354072 3.587092 3.732832 3.355520 17 C 6.241875 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237506 9.954119 4.363758 5.632682 19 C 6.530947 2.334156 2.342795 4.862819 4.386408 20 C 7.387511 4.108576 2.353183 4.131897 4.601749 21 C 5.927767 3.531194 5.813428 4.191330 1.341984 22 C 1.717087 5.994490 10.133609 5.113843 5.846539 23 C 7.486021 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608514 11.105652 5.143454 6.575794 25 C 7.091307 5.150878 6.302542 4.039189 2.087819 26 C 4.712211 8.711648 12.413312 6.524685 7.753843 27 C 4.967132 8.001350 11.024522 4.821929 6.575494 28 C 6.085796 9.976389 13.509501 7.435458 8.754287 29 C 6.286277 9.360127 12.239938 5.990070 7.725985 30 C 6.763711 10.269445 13.432740 7.207887 8.743543 31 C 8.195600 11.661052 14.692511 8.434387 9.979262 32 H 2.780064 2.385510 6.064977 3.302415 4.078473 33 H 3.339761 3.898901 7.421388 2.560746 2.075090 34 H 3.322116 2.307347 6.397361 3.349850 2.059538 35 H 4.385144 4.997590 6.963329 2.516119 5.191651 36 H 4.794230 3.979480 5.480749 3.095346 5.152743 37 H 3.836539 4.676233 7.098087 3.839076 5.928339 38 H 5.209740 4.580992 6.364574 0.972290 2.492702 39 H 6.446268 4.490478 4.494808 2.323297 3.870453 40 H 6.937739 2.571416 2.606653 5.834596 5.070309 41 H 8.340400 5.191427 2.595570 4.751840 5.414038 42 H 5.801114 3.097571 5.820388 4.844239 2.129020 43 H 2.454608 6.801168 11.090879 6.153115 6.660124 44 H 8.040616 6.154522 6.757739 4.641767 3.128502 45 H 4.447793 8.705715 12.659865 7.039023 8.048885 46 H 4.889543 7.363809 10.092867 3.864622 5.861359 47 H 6.789966 10.845342 14.507984 8.483658 9.690518 48 H 7.106665 9.822337 12.349213 6.127804 7.988318 6 7 8 9 10 6 N 0.000000 7 N 5.121802 0.000000 8 N 6.964960 2.256122 0.000000 9 N 7.608766 10.655461 12.721968 0.000000 10 C 3.195922 2.982549 4.421961 10.311333 0.000000 11 C 2.488346 4.473783 5.861448 10.036095 1.558918 12 C 3.528819 2.427909 3.602809 10.310063 1.548844 13 C 4.646940 3.363326 4.198165 11.761059 1.535929 14 C 3.029324 5.405041 6.924162 10.111816 2.552273 15 C 1.295592 4.928674 6.478723 8.865631 2.544698 16 C 5.504938 4.192106 4.362496 12.865833 2.575323 17 C 5.470285 3.664816 4.528347 12.151151 2.546784 18 C 1.378549 6.013116 7.780637 6.865786 4.402708 19 C 6.837840 5.089862 4.836101 14.165620 3.864744 20 C 6.809661 4.652810 4.986151 13.508525 3.841014 21 C 6.030308 2.199810 1.321419 12.254462 3.531821 22 C 2.312848 6.490435 7.962300 7.771448 4.785392 23 C 7.377148 5.258674 5.110341 14.434658 4.329455 24 C 2.455485 6.715972 8.640984 5.390402 5.502307 25 C 6.431172 1.322215 1.354708 11.759623 4.084254 26 C 3.734868 7.945934 9.785780 4.831993 6.806066 27 C 2.833248 6.435669 8.537288 4.834920 5.525452 28 C 4.871057 8.785962 10.706647 3.509047 7.895126 29 C 4.216245 7.442403 9.574684 3.511966 6.817194 30 C 5.065679 8.563158 10.612025 2.595417 7.902017 31 C 6.467326 9.690483 11.755216 1.159536 9.222253 32 H 3.326909 4.964706 5.975089 10.935296 2.142043 33 H 2.936154 2.715478 4.201362 9.316521 2.161851 34 H 3.957965 3.303872 3.918313 10.946898 2.197092 35 H 2.795679 5.325169 7.103170 9.321145 2.823317 36 H 4.062470 5.509102 6.830704 11.069844 2.769259 37 H 3.273250 6.411139 7.882498 10.185887 3.500099 38 H 3.756148 2.001385 4.092853 9.610879 1.934247 39 H 5.236987 3.572338 4.858633 11.445094 2.706873 40 H 7.574277 5.905845 5.351405 15.008538 4.727034 41 H 7.550150 5.245226 5.600190 13.917826 4.710083 42 H 6.351547 3.227485 2.150391 12.850309 3.920031 43 H 3.354874 7.336275 8.706453 7.738170 5.801572 44 H 7.157101 2.100975 2.148626 11.960630 4.924217 45 H 4.091563 8.405222 10.096609 5.634337 7.117412 46 H 2.458076 5.626207 7.795025 5.655193 4.718214 47 H 5.835736 9.765867 11.626212 3.488179 8.885235 48 H 4.848439 7.527397 9.715726 3.493029 7.128396 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506900 2.890347 3.866466 2.493470 0.000000 16 C 3.174092 3.085123 1.393271 3.863947 4.489797 17 C 3.555960 3.645977 1.394717 3.616392 4.904883 18 C 3.670941 4.385935 5.882256 4.290348 2.217115 19 C 4.451207 4.387504 2.448527 4.884609 5.827832 20 C 4.733976 4.805457 2.437880 4.682203 6.159809 21 C 4.826383 2.529662 3.451429 6.031449 5.402813 22 C 3.915480 4.530422 6.172728 4.771732 2.436427 23 C 5.072799 5.079143 2.793636 5.204053 6.524030 24 C 4.935869 5.490852 7.009850 5.344599 3.583562 25 C 5.611929 3.472436 4.080332 6.529035 6.168004 26 C 6.158713 6.669438 8.315888 6.586311 4.723244 27 C 5.211501 5.672427 6.991374 5.420251 4.117483 28 C 7.349475 7.778495 9.410135 7.667370 5.971330 29 C 6.572353 6.939340 8.257687 6.687215 5.502448 30 C 7.529361 7.897850 9.386765 7.713458 6.299076 31 C 8.909713 9.219987 10.687363 9.026554 7.716495 32 H 1.094018 2.828863 2.627414 2.153141 2.111453 33 H 2.842763 1.091827 3.461256 4.173570 2.617412 34 H 2.742320 1.089220 2.867181 4.223690 3.050071 35 H 2.163913 4.176491 3.550959 1.090368 2.747183 36 H 2.171227 4.247189 2.714196 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726994 38 H 3.221840 2.417877 2.722722 3.769857 3.749319 39 H 3.734438 3.886457 2.127910 3.601468 4.925732 40 H 5.168283 5.065816 3.424042 5.673244 6.472389 41 H 5.612473 5.716066 3.422344 5.377194 7.015082 42 H 4.980528 2.865936 3.743284 6.268888 5.552624 43 H 4.951117 5.401026 7.171637 5.816149 3.496374 44 H 6.468727 4.455439 4.879427 7.253240 7.020773 45 H 6.341734 6.891269 8.599828 6.866338 4.849563 46 H 4.559781 5.025092 6.126373 4.693606 3.710016 47 H 8.288346 8.705806 10.403387 8.627821 6.867907 48 H 7.036813 7.339164 8.491980 7.036347 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621683 6.789942 0.000000 19 C 1.383619 2.782381 7.983389 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487642 4.161116 6.813677 4.212247 4.793783 22 C 6.644308 7.271888 1.367388 7.998518 8.540137 23 C 2.365483 2.384967 8.628546 1.386205 1.385152 24 C 7.888418 7.760677 1.475648 9.242649 9.133603 25 C 4.662734 4.193663 7.295961 5.277361 4.855291 26 C 9.112951 9.125327 2.510953 10.478900 10.492745 27 C 8.055394 7.514498 2.481610 9.363024 8.893293 28 C 10.298852 10.110876 3.780989 11.657799 11.491547 29 C 9.372024 8.678043 3.761301 10.661650 10.045530 30 C 10.417458 9.913665 4.270407 11.743412 11.291773 31 C 11.764006 11.132001 5.706261 13.075033 12.499808 32 H 2.754740 3.832054 4.311446 3.978484 4.800760 33 H 4.136266 4.474363 3.591148 5.461127 5.727015 34 H 2.925694 4.169653 4.659769 4.208701 5.169070 35 H 4.587823 3.832107 4.098131 5.611681 4.994794 36 H 3.412840 2.987131 5.353034 4.197499 3.843648 37 H 4.583991 4.616386 4.323896 5.549643 5.573307 38 H 4.000692 2.892917 4.896589 5.052338 4.206134 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151834 3.864704 8.638623 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383801 4.640786 7.060561 4.035261 5.154151 43 H 7.560143 8.308708 2.211072 8.903830 9.563797 44 H 5.548159 4.734384 8.026696 6.045173 5.287514 45 H 9.254173 9.528920 2.741253 10.620369 10.868865 46 H 7.274279 6.540495 2.666888 8.539890 7.911075 47 H 11.240565 11.147390 4.656993 12.607113 12.525797 48 H 9.695860 8.747325 4.628862 10.931719 10.082729 21 22 23 24 25 21 C 0.000000 22 C 6.862489 0.000000 23 C 4.793712 8.833707 0.000000 24 C 7.811154 2.540008 9.774895 0.000000 25 C 2.087925 7.700463 5.339137 7.992446 0.000000 26 C 8.931685 3.037016 11.082744 1.399785 9.188722 27 C 7.878773 3.763274 9.707780 1.399729 7.698339 28 C 9.957210 4.417222 12.178446 2.421144 10.001346 29 C 9.021370 4.947066 10.936424 2.420534 8.646609 30 C 9.999444 5.212814 12.114626 2.794988 9.757113 31 C 11.228764 6.624936 13.385366 4.230868 10.833748 32 H 4.830909 4.224761 4.834280 5.692924 5.969450 33 H 3.244510 3.825836 6.113912 4.578355 3.881778 34 H 2.647959 4.482013 5.158032 5.913681 4.134851 35 H 6.334696 4.872575 5.753848 4.900588 6.506173 36 H 6.022780 5.793863 4.352263 6.403388 6.492639 37 H 6.910361 4.664220 5.962954 5.391207 7.550674 38 H 3.711070 5.643513 5.102304 5.563298 3.195964 39 H 4.619202 7.250470 3.371472 7.377847 4.220341 40 H 4.692910 8.503455 2.160548 9.962299 5.997880 41 H 5.606971 9.411278 2.142773 9.805367 5.342055 42 H 1.080417 6.904649 4.870586 8.178503 3.147410 43 H 7.598907 1.079762 9.802712 2.944435 8.502104 44 H 3.131663 8.541806 5.902472 8.587354 1.080221 45 H 9.148761 2.750428 11.338872 2.161119 9.630563 46 H 7.193372 4.020104 8.789904 2.144556 6.896549 47 H 10.856462 5.083092 13.175904 3.404637 10.961725 48 H 9.290641 5.885377 11.076347 3.404059 8.677662 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807956 6.138677 8.075135 7.516943 8.387214 33 H 5.718882 4.781645 6.787718 6.016382 6.916927 34 H 6.978590 6.316681 8.182724 7.624174 8.468792 35 H 6.199227 4.730691 7.145883 5.910412 7.024118 36 H 7.666244 6.397454 8.729702 7.633941 8.718048 37 H 6.498504 5.637264 7.608769 6.883682 7.779336 38 H 6.920271 5.144993 7.755573 6.216027 7.451774 39 H 8.770519 6.954154 9.648408 8.025147 9.319312 40 H 11.140756 10.190195 12.368404 11.516019 12.542548 41 H 11.187056 9.438276 12.113409 10.512164 11.808687 42 H 9.231426 8.412729 10.340147 9.613953 10.515527 43 H 2.935198 4.300472 4.264969 5.302315 5.289529 44 H 9.786364 8.143355 10.491173 8.971782 10.120289 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229734 3.324488 0.000000 34 H 9.832255 2.600314 1.779572 0.000000 35 H 8.272772 3.058828 4.255712 4.717503 0.000000 36 H 10.003936 2.497819 4.736511 4.539454 1.776682 37 H 9.097627 2.479704 4.891961 4.857299 1.774825 38 H 8.616279 4.034447 2.553445 3.474545 3.463092 39 H 10.468844 4.281073 4.507419 4.623639 3.497845 40 H 13.900817 4.514714 6.141008 4.682631 6.493140 41 H 12.953329 5.773581 6.576041 6.170920 5.545568 42 H 11.793720 4.750613 3.640969 2.545054 6.731804 43 H 6.630672 5.161705 4.657635 5.256091 5.930993 44 H 11.100997 6.907149 4.770754 5.186336 7.115291 45 H 4.585071 6.837364 5.980169 7.034238 6.637938 46 H 4.601957 5.569614 4.236496 5.782438 3.917435 47 H 2.672986 8.953387 7.704757 9.042237 8.149783 48 H 2.675109 8.045879 6.466975 8.128974 6.150941 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967243 4.805641 0.000000 39 H 3.106220 4.656193 2.418280 0.000000 40 H 5.015891 6.213984 6.027255 4.947688 0.000000 41 H 4.496414 6.265196 4.757435 2.498574 4.295687 42 H 6.249198 7.040892 4.525800 5.268862 4.283315 43 H 6.834164 5.632788 6.630868 8.308566 9.340943 44 H 7.179370 8.307604 3.721490 4.599633 6.795822 45 H 7.954318 6.668960 7.476463 9.284419 11.194588 46 H 5.593586 5.068799 4.187075 5.924866 9.419189 47 H 9.702672 8.500454 8.802335 10.710312 13.280695 48 H 7.897305 7.324982 6.270144 7.989280 11.843313 41 42 43 44 45 41 H 0.000000 42 H 6.057137 0.000000 43 H 10.454122 7.573244 0.000000 44 H 5.576995 4.162660 9.346174 0.000000 45 H 11.632313 9.326111 2.300809 10.309584 0.000000 46 H 8.412643 7.795509 4.762596 7.312965 4.292191 47 H 13.167649 11.193231 4.724834 11.460975 2.458079 48 H 10.446750 9.977094 6.318500 8.879693 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832800 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785179492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363344016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2467 1008. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3608. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000078 -0.000001509 -0.000001183 2 9 -0.000000041 -0.000001035 -0.000000495 3 9 -0.000000149 0.000000677 -0.000000377 4 8 0.000000136 0.000000713 0.000000059 5 7 0.000000200 -0.000000482 0.000001327 6 7 0.000000363 0.000000165 -0.000000421 7 7 -0.000000119 0.000000325 0.000001593 8 7 0.000000022 -0.000000300 0.000001631 9 7 -0.000000081 0.000000900 0.000000570 10 6 -0.000000051 -0.000000039 0.000000237 11 6 0.000000004 -0.000000062 -0.000000924 12 6 -0.000000029 -0.000000466 0.000000475 13 6 -0.000000027 0.000000218 -0.000000596 14 6 -0.000000083 0.000000411 -0.000001355 15 6 -0.000000169 -0.000000492 -0.000000343 16 6 -0.000000002 -0.000000450 0.000000022 17 6 -0.000000011 0.000000995 -0.000000019 18 6 -0.000000064 -0.000000699 -0.000000593 19 6 0.000000018 -0.000000087 -0.000000357 20 6 -0.000000144 0.000001041 -0.000000066 21 6 0.000000307 -0.000000880 0.000001536 22 6 0.000000251 -0.000001306 -0.000000757 23 6 0.000000251 0.000000750 -0.000000560 24 6 -0.000000029 -0.000000293 -0.000000388 25 6 -0.000000114 0.000000321 0.000002157 26 6 -0.000000004 -0.000000576 -0.000000418 27 6 -0.000000100 0.000000353 0.000000067 28 6 -0.000000144 -0.000000400 0.000000058 29 6 -0.000000171 0.000000613 0.000000230 30 6 -0.000000079 0.000000338 0.000000082 31 6 0.000000286 0.000000764 0.000000147 32 1 0.000000016 -0.000000624 -0.000000990 33 1 0.000000003 -0.000000582 0.000000601 34 1 0.000000017 -0.000001056 0.000000327 35 1 0.000000002 0.000000956 -0.000001166 36 1 -0.000000043 0.000000739 -0.000001415 37 1 -0.000000017 0.000000313 -0.000001867 38 1 -0.000000058 0.000000720 0.000000800 39 1 -0.000000077 0.000001312 0.000000161 40 1 -0.000000024 -0.000000580 -0.000000501 41 1 -0.000000016 0.000001663 -0.000000003 42 1 -0.000000073 -0.000001192 0.000001428 43 1 0.000000065 -0.000001816 -0.000000781 44 1 -0.000000065 0.000000571 0.000002494 45 1 -0.000000003 -0.000001238 -0.000000589 46 1 0.000000046 0.000000658 0.000000035 47 1 0.000000086 -0.000000626 -0.000000225 48 1 -0.000000010 0.000001271 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002494 RMS 0.000000710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000092 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 34 64 72 83 85 88 119 DE= -1.55D-11 DEPred=-1.66D-11 R= 9.29D-01 Trust test= 9.29D-01 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00241 0.00285 0.00381 0.00476 Eigenvalues --- 0.00543 0.01037 0.01171 0.01495 0.01595 Eigenvalues --- 0.01668 0.01832 0.01942 0.01975 0.02097 Eigenvalues --- 0.02143 0.02155 0.02169 0.02180 0.02185 Eigenvalues --- 0.02201 0.02214 0.02221 0.02241 0.02273 Eigenvalues --- 0.02275 0.02284 0.02342 0.02406 0.02449 Eigenvalues --- 0.02523 0.02939 0.03338 0.03864 0.04684 Eigenvalues --- 0.04848 0.05090 0.05299 0.05594 0.05671 Eigenvalues --- 0.05685 0.05811 0.06466 0.06785 0.07492 Eigenvalues --- 0.07858 0.08256 0.08619 0.09203 0.12149 Eigenvalues --- 0.13000 0.14179 0.15249 0.15625 0.15702 Eigenvalues --- 0.15919 0.15960 0.15976 0.15991 0.16005 Eigenvalues --- 0.16012 0.16036 0.16101 0.16425 0.16791 Eigenvalues --- 0.17331 0.18848 0.20316 0.21234 0.21910 Eigenvalues --- 0.22439 0.22729 0.22813 0.23423 0.23761 Eigenvalues --- 0.24104 0.24267 0.24541 0.24878 0.25207 Eigenvalues --- 0.25550 0.25882 0.26352 0.27096 0.27225 Eigenvalues --- 0.28293 0.28575 0.29691 0.31252 0.31432 Eigenvalues --- 0.32206 0.32986 0.33576 0.34003 0.34373 Eigenvalues --- 0.34522 0.34601 0.34801 0.34848 0.35278 Eigenvalues --- 0.35387 0.35477 0.35519 0.35526 0.35641 Eigenvalues --- 0.35661 0.35800 0.36117 0.36226 0.36469 Eigenvalues --- 0.36754 0.38287 0.41367 0.41968 0.42365 Eigenvalues --- 0.42984 0.43567 0.44133 0.45829 0.46187 Eigenvalues --- 0.46697 0.47018 0.47404 0.47604 0.47867 Eigenvalues --- 0.48448 0.49029 0.49567 0.50290 0.51292 Eigenvalues --- 0.52744 0.53446 0.55286 0.56046 0.60721 Eigenvalues --- 0.62955 0.65007 1.27413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.39428660D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62336 0.37664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 0.00000 -0.00000 2.55883 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 -0.00000 0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 0.00000 1.93329 A22 1.89782 0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.610453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719776 2.594755 2 9 0 -3.548493 -0.954806 1.778542 3 9 0 -6.994546 -0.945052 -1.382955 4 8 0 -0.814695 0.222553 -1.278050 5 7 0 -2.097916 2.014387 0.698548 6 7 0 1.549801 -1.063096 0.252817 7 7 0 -1.832649 2.723056 -0.422957 8 7 0 -3.638077 3.568466 0.633360 9 7 0 8.612121 1.019784 -1.665143 10 6 0 -1.509660 -0.228802 -0.144038 11 6 0 -0.881552 -1.592067 0.276924 12 6 0 -1.347311 0.810978 0.992369 13 6 0 -2.997375 -0.431842 -0.467391 14 6 0 -0.813244 -2.562930 -0.906235 15 6 0 0.483065 -1.423760 0.893562 16 6 0 -3.942577 -0.781184 0.494772 17 6 0 -3.470316 -0.266438 -1.769007 18 6 0 2.649734 -0.992381 1.080793 19 6 0 -5.287167 -0.959064 0.221210 20 6 0 -4.810833 -0.435692 -2.096690 21 6 0 -3.181607 2.524985 1.303383 22 6 0 2.404305 -1.311144 2.387661 23 6 0 -5.698486 -0.778895 -1.090247 24 6 0 3.943147 -0.575764 0.505421 25 6 0 -2.782810 3.642500 -0.414625 26 6 0 5.141576 -0.714004 1.215389 27 6 0 3.975141 -0.026188 -0.781507 28 6 0 6.343811 -0.303497 0.662325 29 6 0 5.172774 0.385710 -1.344598 30 6 0 6.363265 0.250429 -0.622583 31 6 0 7.607129 0.675899 -1.200107 32 1 0 -1.539523 -2.010880 1.044092 33 1 0 -0.290298 1.069760 1.080906 34 1 0 -1.704995 0.422729 1.945116 35 1 0 -0.146076 -2.170525 -1.674225 36 1 0 -1.805664 -2.709224 -1.339307 37 1 0 -0.434497 -3.531971 -0.572734 38 1 0 -0.993016 1.173748 -1.371737 39 1 0 -2.753577 -0.004823 -2.537710 40 1 0 -5.985367 -1.226371 1.003896 41 1 0 -5.166854 -0.304961 -3.111194 42 1 0 -3.589736 2.111678 2.214375 43 1 0 3.087509 -1.316115 3.223779 44 1 0 -2.853435 4.391686 -1.189615 45 1 0 5.144378 -1.157978 2.204982 46 1 0 3.046673 0.073401 -1.331435 47 1 0 7.268791 -0.414925 1.216604 48 1 0 5.191275 0.813221 -2.340719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740250 4.676584 0.000000 4 O 4.606281 4.266448 6.290061 0.000000 5 N 5.064298 3.476589 6.088343 2.960450 0.000000 6 N 2.560557 5.322797 8.700319 3.096334 4.793268 7 N 5.959246 4.617076 6.404826 2.831948 1.352904 8 N 7.145840 4.666847 5.975220 4.777039 2.188951 9 N 9.352721 12.792127 15.732395 9.468383 11.012772 10 C 3.850663 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126265 6.367302 2.390661 3.829337 12 C 3.656336 2.929379 6.373152 2.405145 1.448424 13 C 5.007421 2.370957 4.132677 2.418572 2.855254 14 C 3.925541 4.156401 6.407284 2.810189 5.017722 15 C 1.747183 4.154102 7.831115 3.018348 4.303527 16 C 5.225521 1.354072 3.587092 3.732831 3.355520 17 C 6.241883 3.614563 3.609674 2.744536 3.629666 18 C 2.536185 6.237490 9.954117 4.363768 5.632667 19 C 6.530945 2.334157 2.342795 4.862819 4.386409 20 C 7.387513 4.108576 2.353183 4.131897 4.601756 21 C 5.927808 3.531194 5.813439 4.191331 1.341984 22 C 1.717087 5.994481 10.133606 5.113865 5.846559 23 C 7.486019 3.589341 1.339051 4.988947 4.895540 24 C 3.984184 7.608493 11.105650 5.143455 6.575760 25 C 7.091353 5.150871 6.302540 4.039185 2.087818 26 C 4.712211 8.711626 12.413309 6.524687 7.753805 27 C 4.967133 8.001327 11.024522 4.821924 6.575448 28 C 6.085796 9.976363 13.509498 7.435455 8.754236 29 C 6.286278 9.360100 12.239938 5.990061 7.725928 30 C 6.763712 10.269418 13.432739 7.207879 8.743484 31 C 8.195602 11.661023 14.692510 8.434377 9.979196 32 H 2.780059 2.385512 6.064967 3.302414 4.078477 33 H 3.339812 3.898898 7.421390 2.560747 2.075091 34 H 3.322152 2.307344 6.397361 3.349851 2.059537 35 H 4.385128 4.997600 6.963344 2.516114 5.191649 36 H 4.794215 3.979499 5.480758 3.095333 5.152743 37 H 3.836507 4.676242 7.098088 3.839072 5.928339 38 H 5.209775 4.580989 6.364574 0.972290 2.492701 39 H 6.446279 4.490477 4.494809 2.323297 3.870460 40 H 6.937734 2.571416 2.606653 5.834596 5.070309 41 H 8.340402 5.191427 2.595570 4.751840 5.414046 42 H 5.801150 3.097577 5.820405 4.844242 2.129020 43 H 2.454607 6.801160 11.090876 6.153142 6.660155 44 H 8.040663 6.154514 6.757733 4.641762 3.128501 45 H 4.447793 8.705695 12.659862 7.039028 8.048855 46 H 4.889545 7.363788 10.092868 3.864616 5.861318 47 H 6.789966 10.845315 14.507981 8.483655 9.690466 48 H 7.106666 9.822310 12.349213 6.127791 7.988256 6 7 8 9 10 6 N 0.000000 7 N 5.121776 0.000000 8 N 6.964930 2.256123 0.000000 9 N 7.608766 10.655392 12.721880 0.000000 10 C 3.195911 2.982546 4.421962 10.311313 0.000000 11 C 2.488347 4.473780 5.861448 10.036096 1.558917 12 C 3.528789 2.427909 3.602809 10.310008 1.548845 13 C 4.646933 3.363323 4.198168 11.761047 1.535929 14 C 3.029338 5.405034 6.924163 10.111839 2.552272 15 C 1.295592 4.928675 6.478721 8.865632 2.544699 16 C 5.504928 4.192102 4.362497 12.865813 2.575323 17 C 5.470285 3.664817 4.528355 12.151150 2.546784 18 C 1.378549 6.013110 7.780622 6.865787 4.402707 19 C 6.837833 5.089858 4.836103 14.165605 3.864744 20 C 6.809661 4.652811 4.986161 13.508528 3.841014 21 C 6.030276 2.199810 1.321419 12.254378 3.531823 22 C 2.312848 6.490464 7.962320 7.771449 4.785404 23 C 7.377145 5.258672 5.110347 14.434654 4.329455 24 C 2.455485 6.715945 8.640946 5.390403 5.502298 25 C 6.431145 1.322215 1.354708 11.759544 4.084250 26 C 3.734871 7.945903 9.785735 4.831994 6.806057 27 C 2.833244 6.435629 8.537240 4.834921 5.525437 28 C 4.871059 8.785918 10.706587 3.509047 7.895113 29 C 4.216243 7.442349 9.574620 3.511966 6.817176 30 C 5.065679 8.563104 10.611956 2.595417 7.902001 31 C 6.467327 9.690420 11.755135 1.159536 9.222235 32 H 3.326911 4.964706 5.975092 10.935298 2.142043 33 H 2.936115 2.715481 4.201363 9.316455 2.161850 34 H 3.957935 3.303872 3.918312 10.946841 2.197092 35 H 2.795692 5.325161 7.103171 9.321168 2.823318 36 H 4.062480 5.509091 6.830705 11.069865 2.769256 37 H 3.273274 6.411133 7.882499 10.185928 3.500098 38 H 3.756137 2.001380 4.092851 9.610851 1.934247 39 H 5.236988 3.572340 4.858643 11.445099 2.706872 40 H 7.574268 5.905840 5.351405 15.008519 4.727034 41 H 7.550153 5.245229 5.600204 13.917836 4.710083 42 H 6.351515 3.227485 2.150390 12.850223 3.920036 43 H 3.354874 7.336317 8.706486 7.738173 5.801587 44 H 7.157076 2.100975 2.148626 11.960553 4.924212 45 H 4.091568 8.405200 10.096572 5.634337 7.117407 46 H 2.458069 5.626170 7.794984 5.655194 4.718200 47 H 5.835739 9.765823 11.626148 3.488179 8.885223 48 H 4.848435 7.527336 9.715655 3.493030 7.128376 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525239 2.529468 0.000000 14 C 1.532026 3.908091 3.082944 0.000000 15 C 1.506900 2.890344 3.866465 2.493470 0.000000 16 C 3.174092 3.085123 1.393272 3.863956 4.489793 17 C 3.555957 3.645980 1.394717 3.616390 4.904884 18 C 3.670941 4.385920 5.882254 4.290352 2.217115 19 C 4.451207 4.387505 2.448527 4.884619 5.827828 20 C 4.733972 4.805460 2.437880 4.682204 6.159808 21 C 4.826384 2.529662 3.451436 6.031453 5.402810 22 C 3.915480 4.530438 6.172734 4.771723 2.436427 23 C 5.072797 5.079144 2.793636 5.204059 6.524027 24 C 4.935869 5.490821 7.009844 5.344610 3.583562 25 C 5.611926 3.472435 4.080329 6.529029 6.168004 26 C 6.158716 6.669405 8.315882 6.586327 4.723246 27 C 5.211498 5.672387 6.991366 5.420262 4.117481 28 C 7.349477 7.778454 9.410126 7.667389 5.971332 29 C 6.572351 6.939292 8.257676 6.687230 5.502446 30 C 7.529361 7.897802 9.386754 7.713477 6.299076 31 C 8.909714 9.219935 10.687351 9.026575 7.716496 32 H 1.094018 2.828869 2.627408 2.153141 2.111452 33 H 2.842762 1.091827 3.461257 4.173564 2.617409 34 H 2.742321 1.089220 2.867181 4.223692 3.050064 35 H 2.163913 4.176487 3.550967 1.090368 2.747182 36 H 2.171227 4.247189 2.714199 1.092635 3.446216 37 H 2.164487 4.705739 4.023710 1.092572 2.726995 38 H 3.221839 2.417876 2.722722 3.769850 3.749326 39 H 3.734433 3.886460 2.127910 3.601460 4.925735 40 H 5.168283 5.065815 3.424042 5.673257 6.472384 41 H 5.612469 5.716070 3.422344 5.377192 7.015082 42 H 4.980533 2.865937 3.743296 6.268897 5.552619 43 H 4.951116 5.401051 7.171645 5.816136 3.496374 44 H 6.468722 4.455439 4.879421 7.253231 7.020774 45 H 6.341740 6.891244 8.599825 6.866354 4.849567 46 H 4.559776 5.025055 6.126365 4.693612 3.710012 47 H 8.288350 8.705764 10.403378 8.627842 6.867909 48 H 7.036810 7.339113 8.491968 7.036362 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621675 6.789946 0.000000 19 C 1.383619 2.782381 7.983382 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487647 4.161127 6.813658 4.212253 4.793795 22 C 6.644305 7.271896 1.367388 7.998513 8.540142 23 C 2.365483 2.384967 8.628544 1.386205 1.385151 24 C 7.888406 7.760679 1.475648 9.242640 9.133606 25 C 4.662729 4.193663 7.295953 5.277355 4.855292 26 C 9.112938 9.125329 2.510953 10.478890 10.492748 27 C 8.055380 7.514500 2.481610 9.363015 8.893297 28 C 10.298836 10.110877 3.780989 11.657787 11.491549 29 C 9.372008 8.678043 3.761301 10.661639 10.045533 30 C 10.417441 9.913665 4.270407 11.743400 11.291776 31 C 11.763988 11.132001 5.706262 13.075019 12.499811 32 H 2.754736 3.832044 4.311445 3.978478 4.800749 33 H 4.136265 4.474366 3.591130 5.461127 5.727018 34 H 2.925692 4.169654 4.659748 4.208700 5.169072 35 H 4.587835 3.832115 4.098134 5.611696 4.994805 36 H 3.412854 2.987124 5.353037 4.197515 3.843646 37 H 4.583996 4.616381 4.323905 5.549649 5.573302 38 H 4.000691 2.892918 4.896595 5.052336 4.206136 39 H 3.348493 1.083080 6.577584 3.865397 2.147660 40 H 2.151834 3.864705 8.638613 1.082374 3.408568 41 H 3.837791 2.163607 8.896312 3.398124 1.083080 42 H 3.383812 4.640801 7.060537 4.035274 5.154168 43 H 7.560141 8.308719 2.211073 8.903825 9.563803 44 H 5.548151 4.734381 8.026693 6.045164 5.287511 45 H 9.254163 9.528924 2.741254 10.620360 10.868868 46 H 7.274267 6.540497 2.666889 8.539882 7.911080 47 H 11.240549 11.147391 4.656993 12.607100 12.525799 48 H 9.695843 8.747324 4.628862 10.931707 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862503 0.000000 23 C 4.793721 8.833706 0.000000 24 C 7.811113 2.540008 9.774892 0.000000 25 C 2.087925 7.700490 5.339135 7.992417 0.000000 26 C 8.931638 3.037014 11.082740 1.399785 9.188687 27 C 7.878723 3.763277 9.707778 1.399729 7.698297 28 C 9.957150 4.417221 12.178441 2.421144 10.001296 29 C 9.021307 4.947069 10.936421 2.420534 8.646551 30 C 9.999376 5.212815 12.114622 2.794989 9.757053 31 C 11.228687 6.624937 13.385362 4.230869 10.833676 32 H 4.830915 4.224759 4.834270 5.692924 5.969449 33 H 3.244509 3.825859 6.113913 4.578316 3.881780 34 H 2.647958 4.482020 5.158032 5.913646 4.134850 35 H 6.334699 4.872566 5.753862 4.900599 6.506168 36 H 6.022787 5.793855 4.352271 6.403398 6.492630 37 H 6.910365 4.664205 5.962955 5.391229 7.550669 38 H 3.711069 5.643541 5.102304 5.563292 3.195960 39 H 4.619213 7.250483 3.371472 7.377854 4.220344 40 H 4.692914 8.503446 2.160548 9.962287 5.997873 41 H 5.606986 9.411284 2.142773 9.805374 5.342059 42 H 1.080417 6.904656 4.870602 8.178459 3.147410 43 H 7.598933 1.079762 9.802711 2.944436 8.502146 44 H 3.131662 8.541838 5.902466 8.587329 1.080221 45 H 9.148722 2.750424 11.338869 2.161119 9.630536 46 H 7.193330 4.020109 8.789903 2.144557 6.896512 47 H 10.856399 5.083090 13.175899 3.404638 10.961673 48 H 9.290573 5.885380 11.076344 3.404059 8.677597 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138674 8.075138 7.516942 8.387215 33 H 5.718842 4.781594 6.787668 6.016323 6.916869 34 H 6.978553 6.316640 8.182679 7.624126 8.468742 35 H 6.199241 4.730704 7.145901 5.910428 7.024137 36 H 7.666259 6.397462 8.729719 7.633953 8.718064 37 H 6.498532 5.637287 7.608803 6.883712 7.779371 38 H 6.920264 5.144978 7.755559 6.216004 7.451753 39 H 8.770527 6.954161 9.648415 8.025153 9.319318 40 H 11.140741 10.190182 12.368387 11.516004 12.542531 41 H 11.187063 9.438285 12.113417 10.512174 11.808696 42 H 9.231374 8.412678 10.340082 9.613888 10.515457 43 H 2.935194 4.300478 4.264967 5.302321 5.289531 44 H 9.786333 8.143317 10.491127 8.971727 10.120232 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871911 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229672 3.324494 0.000000 34 H 9.832201 2.600322 1.779572 0.000000 35 H 8.272794 3.058828 4.255702 4.717502 0.000000 36 H 10.003955 2.497820 4.736506 4.539459 1.776682 37 H 9.097666 2.479703 4.891958 4.857302 1.774825 38 H 8.616253 4.034446 2.553446 3.474544 3.463087 39 H 10.468850 4.281063 4.507422 4.623640 3.497847 40 H 13.900799 4.514709 6.141007 4.682629 6.493156 41 H 12.953340 5.773569 6.576045 6.170922 5.545577 42 H 11.793641 4.750623 3.640967 2.545054 6.731811 43 H 6.630675 5.161701 4.657670 5.256106 5.930981 44 H 11.100927 6.907146 4.770758 5.186335 7.115283 45 H 4.585071 6.837370 5.980139 7.034207 6.637952 46 H 4.601958 5.569609 4.236448 5.782401 3.917443 47 H 2.672987 8.953391 7.704708 9.042191 8.149802 48 H 2.675109 8.045876 6.466913 8.128923 6.150957 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967231 4.805637 0.000000 39 H 3.106202 4.656183 2.418284 0.000000 40 H 5.015911 6.213993 6.027253 4.947688 0.000000 41 H 4.496406 6.265188 4.757438 2.498574 4.295687 42 H 6.249213 7.040901 4.525801 5.268876 4.283326 43 H 6.834154 5.632767 6.630903 8.308582 9.340933 44 H 7.179356 8.307596 3.721485 4.599633 6.795812 45 H 7.954334 6.668988 7.476461 9.284427 11.194575 46 H 5.593589 5.068815 4.187060 5.924873 9.419179 47 H 9.702691 8.500491 8.802320 10.710318 13.280677 48 H 7.897316 7.325010 6.270116 7.989285 11.843298 41 42 43 44 45 41 H 0.000000 42 H 6.057156 0.000000 43 H 10.454130 7.573260 0.000000 44 H 5.576995 4.162659 9.346222 0.000000 45 H 11.632320 9.326065 2.300796 10.309562 0.000000 46 H 8.412653 7.795465 4.762604 7.312932 4.292191 47 H 13.167657 11.193162 4.724829 11.460927 2.458078 48 H 10.446760 9.977025 6.318508 8.879628 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832790 0.0629483 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0789111354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0367276052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000060 -0.000001200 -0.000001047 2 9 -0.000000098 -0.000001056 -0.000000532 3 9 -0.000000013 0.000000731 -0.000000376 4 8 -0.000000019 0.000000786 0.000000125 5 7 0.000000332 -0.000000705 0.000001505 6 7 0.000000394 -0.000000191 -0.000000590 7 7 -0.000000579 0.000000238 0.000001554 8 7 -0.000000086 -0.000000507 0.000001434 9 7 0.000000147 0.000000945 0.000000442 10 6 0.000000038 0.000000004 0.000000087 11 6 -0.000000080 -0.000000194 -0.000000763 12 6 -0.000000045 -0.000000534 0.000000577 13 6 -0.000000018 0.000000292 -0.000000286 14 6 -0.000000026 0.000000390 -0.000001326 15 6 -0.000000268 -0.000000796 -0.000000472 16 6 -0.000000074 -0.000000258 -0.000000150 17 6 0.000000042 0.000000921 0.000000027 18 6 0.000000048 -0.000000455 -0.000000429 19 6 0.000000170 -0.000000164 -0.000000320 20 6 -0.000000057 0.000001137 -0.000000122 21 6 0.000000254 -0.000000890 0.000001590 22 6 0.000000127 -0.000001344 -0.000000804 23 6 -0.000000056 0.000000568 -0.000000347 24 6 -0.000000061 -0.000000251 -0.000000373 25 6 0.000000193 0.000000931 0.000002100 26 6 -0.000000031 -0.000000626 -0.000000378 27 6 -0.000000017 0.000000348 0.000000112 28 6 0.000000128 -0.000000304 -0.000000251 29 6 -0.000000010 0.000000688 0.000000194 30 6 0.000000095 0.000000316 0.000000100 31 6 -0.000000335 0.000000570 0.000000469 32 1 0.000000126 -0.000000563 -0.000001095 33 1 -0.000000040 -0.000000573 0.000000595 34 1 0.000000089 -0.000001098 0.000000286 35 1 -0.000000017 0.000000948 -0.000001141 36 1 -0.000000057 0.000000715 -0.000001428 37 1 -0.000000009 0.000000307 -0.000001847 38 1 -0.000000021 0.000000727 0.000000695 39 1 -0.000000008 0.000001395 0.000000074 40 1 -0.000000017 -0.000000581 -0.000000571 41 1 -0.000000048 0.000001707 -0.000000061 42 1 -0.000000023 -0.000001326 0.000001427 43 1 0.000000046 -0.000001747 -0.000000783 44 1 -0.000000001 0.000000610 0.000002489 45 1 -0.000000015 -0.000001270 -0.000000642 46 1 0.000000004 0.000000750 0.000000095 47 1 -0.000000018 -0.000000663 -0.000000309 48 1 -0.000000023 0.000001273 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002489 RMS 0.000000713 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 0.000000091 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 25 26 34 64 72 83 85 88 120 DE= 3.18D-12 DEPred=-2.61D-11 R=-1.22D-01 Trust test=-1.22D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00224 0.00261 0.00341 0.00398 0.00477 Eigenvalues --- 0.00597 0.01041 0.01161 0.01491 0.01603 Eigenvalues --- 0.01661 0.01828 0.01909 0.01982 0.02097 Eigenvalues --- 0.02147 0.02157 0.02167 0.02180 0.02190 Eigenvalues --- 0.02204 0.02211 0.02219 0.02241 0.02273 Eigenvalues --- 0.02277 0.02284 0.02339 0.02391 0.02452 Eigenvalues --- 0.02519 0.02983 0.03372 0.03888 0.04778 Eigenvalues --- 0.04857 0.05091 0.05333 0.05595 0.05686 Eigenvalues --- 0.05693 0.05833 0.06469 0.06685 0.07679 Eigenvalues --- 0.08032 0.08271 0.08806 0.09229 0.12285 Eigenvalues --- 0.13124 0.14227 0.15244 0.15638 0.15666 Eigenvalues --- 0.15919 0.15961 0.15977 0.15991 0.16005 Eigenvalues --- 0.16014 0.16037 0.16104 0.16452 0.16729 Eigenvalues --- 0.17315 0.18905 0.20472 0.21236 0.21913 Eigenvalues --- 0.22436 0.22728 0.22814 0.23407 0.23796 Eigenvalues --- 0.24134 0.24224 0.24541 0.24874 0.25229 Eigenvalues --- 0.25530 0.25886 0.26361 0.27106 0.27224 Eigenvalues --- 0.28307 0.28685 0.29692 0.31316 0.31462 Eigenvalues --- 0.32435 0.32994 0.33742 0.34054 0.34358 Eigenvalues --- 0.34520 0.34622 0.34813 0.34848 0.35257 Eigenvalues --- 0.35361 0.35409 0.35495 0.35527 0.35642 Eigenvalues --- 0.35657 0.35765 0.36109 0.36273 0.36353 Eigenvalues --- 0.36977 0.38351 0.41548 0.41977 0.42359 Eigenvalues --- 0.42991 0.43698 0.44129 0.45818 0.46212 Eigenvalues --- 0.46721 0.46780 0.47449 0.47508 0.47875 Eigenvalues --- 0.48598 0.48956 0.49719 0.50384 0.51335 Eigenvalues --- 0.52796 0.53462 0.55290 0.56060 0.61073 Eigenvalues --- 0.62873 0.65074 1.27402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-9.50743326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24430256D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 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-3.12965 D102 0.02638 -0.00000 0.00000 -0.00000 -0.00000 0.02638 D103 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.675248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719684 2.594772 2 9 0 -3.548507 -0.954848 1.778524 3 9 0 -6.994527 -0.945085 -1.383009 4 8 0 -0.814691 0.222598 -1.278019 5 7 0 -2.097962 2.014388 0.698586 6 7 0 1.549815 -1.063087 0.252816 7 7 0 -1.832692 2.723077 -0.422905 8 7 0 -3.638150 3.568440 0.633395 9 7 0 8.612159 1.019664 -1.665191 10 6 0 -1.509664 -0.228781 -0.144022 11 6 0 -0.881542 -1.592044 0.276930 12 6 0 -1.347342 0.810987 0.992400 13 6 0 -2.997372 -0.431836 -0.467394 14 6 0 -0.813224 -2.562896 -0.906237 15 6 0 0.483074 -1.423725 0.893568 16 6 0 -3.942579 -0.781209 0.494754 17 6 0 -3.470303 -0.266415 -1.769011 18 6 0 2.649744 -0.992348 1.080795 19 6 0 -5.287164 -0.959103 0.221174 20 6 0 -4.810814 -0.435681 -2.096711 21 6 0 -3.181671 2.524958 1.303411 22 6 0 2.404307 -1.311065 2.387672 23 6 0 -5.698473 -0.778915 -1.090284 24 6 0 3.943162 -0.575761 0.505415 25 6 0 -2.782868 3.642505 -0.414574 26 6 0 5.141587 -0.713982 1.215393 27 6 0 3.975166 -0.026235 -0.781534 28 6 0 6.343827 -0.303506 0.662320 29 6 0 5.172805 0.385631 -1.344636 30 6 0 6.363292 0.250369 -0.622611 31 6 0 7.607162 0.675806 -1.200145 32 1 0 -1.539508 -2.010869 1.044094 33 1 0 -0.290333 1.069785 1.080950 34 1 0 -1.705028 0.422721 1.945139 35 1 0 -0.146065 -2.170476 -1.674227 36 1 0 -1.805644 -2.709201 -1.339306 37 1 0 -0.434461 -3.531934 -0.572745 38 1 0 -0.993023 1.173792 -1.371697 39 1 0 -2.753561 -0.004776 -2.537703 40 1 0 -5.985369 -1.226435 1.003847 41 1 0 -5.166827 -0.304936 -3.111217 42 1 0 -3.589808 2.111630 2.214391 43 1 0 3.087508 -1.316012 3.223794 44 1 0 -2.853494 4.391701 -1.189555 45 1 0 5.144380 -1.157918 2.205003 46 1 0 3.046702 0.073341 -1.331471 47 1 0 7.268804 -0.414920 1.216607 48 1 0 5.191314 0.813104 -2.340773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606249 4.266449 6.290062 0.000000 5 N 5.064248 3.476595 6.088339 2.960449 0.000000 6 N 2.560557 5.322817 8.700323 3.096341 4.793311 7 N 5.959194 4.617082 6.404823 2.831950 1.352904 8 N 7.145792 4.666850 5.975203 4.777037 2.188951 9 N 9.352721 12.792172 15.732404 9.468406 11.012883 10 C 3.850638 2.894865 5.668501 1.404521 2.467364 11 C 2.837049 3.126261 6.367303 2.390661 3.829337 12 C 3.656290 2.929384 6.373151 2.405145 1.448424 13 C 5.007409 2.370958 4.132678 2.418573 2.855251 14 C 3.925563 4.156384 6.407271 2.810195 5.017721 15 C 1.747183 4.154111 7.831118 3.018338 4.303531 16 C 5.225517 1.354072 3.587092 3.732832 3.355521 17 C 6.241873 3.614563 3.609674 2.744537 3.629658 18 C 2.536185 6.237511 9.954121 4.363761 5.632695 19 C 6.530946 2.334156 2.342795 4.862820 4.386409 20 C 7.387509 4.108576 2.353183 4.131898 4.601748 21 C 5.927762 3.531197 5.813426 4.191329 1.341984 22 C 1.717087 5.994493 10.133611 5.113841 5.846544 23 C 7.486020 3.589340 1.339051 4.988948 4.895536 24 C 3.984184 7.608523 11.105656 5.143460 6.575816 25 C 7.091302 5.150878 6.302533 4.039186 2.087819 26 C 4.712210 8.711651 12.413314 6.524687 7.753848 27 C 4.967133 8.001367 11.024529 4.821944 6.575544 28 C 6.085795 9.976394 13.509504 7.435461 8.754299 29 C 6.286279 9.360145 12.239945 5.990086 7.726038 30 C 6.763712 10.269458 13.432746 7.207897 8.743577 31 C 8.195601 11.661066 14.692517 8.434398 9.979299 32 H 2.780063 2.385507 6.064978 3.302415 4.078472 33 H 3.339754 3.898903 7.421389 2.560745 2.075090 34 H 3.322111 2.307352 6.397363 3.349850 2.059537 35 H 4.385149 4.997584 6.963320 2.516117 5.191649 36 H 4.794232 3.979471 5.480741 3.095349 5.152741 37 H 3.836546 4.676229 7.098083 3.839075 5.928339 38 H 5.209733 4.580993 6.364575 0.972290 2.492701 39 H 6.446266 4.490478 4.494808 2.323299 3.870451 40 H 6.937739 2.571416 2.606653 5.834597 5.070311 41 H 8.340398 5.191427 2.595570 4.751841 5.414036 42 H 5.801110 3.097576 5.820387 4.844239 2.129021 43 H 2.454607 6.801171 11.090881 6.153112 6.660130 44 H 8.040611 6.154521 6.757727 4.641763 3.128502 45 H 4.447791 8.705712 12.659866 7.039020 8.048872 46 H 4.889545 7.363832 10.092875 3.864646 5.861429 47 H 6.789965 10.845344 14.507987 8.483659 9.690520 48 H 7.106667 9.822359 12.349222 6.127825 7.988387 6 7 8 9 10 6 N 0.000000 7 N 5.121815 0.000000 8 N 6.964974 2.256122 0.000000 9 N 7.608765 10.655506 12.722021 0.000000 10 C 3.195928 2.982547 4.421958 10.311346 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558918 12 C 3.528832 2.427909 3.602809 10.310092 1.548844 13 C 4.646944 3.363322 4.198159 11.761071 1.535929 14 C 3.029321 5.405038 6.924156 10.111805 2.552272 15 C 1.295592 4.928675 6.478725 8.865632 2.544698 16 C 5.504942 4.192105 4.362492 12.865845 2.575323 17 C 5.470288 3.664811 4.528337 12.151159 2.546784 18 C 1.378549 6.013130 7.780653 6.865786 4.402713 19 C 6.837843 5.089860 4.836095 14.165630 3.864744 20 C 6.809663 4.652804 4.986140 13.508532 3.841014 21 C 6.030321 2.199810 1.321419 12.254507 3.531819 22 C 2.312847 6.490440 7.962308 7.771449 4.785393 23 C 7.377150 5.258670 5.110332 14.434666 4.329455 24 C 2.455485 6.715996 8.641011 5.390403 5.502315 25 C 6.431185 1.322214 1.354708 11.759675 4.084250 26 C 3.734870 7.945940 9.785788 4.831994 6.806068 27 C 2.833244 6.435725 8.537347 4.834920 5.525469 28 C 4.871059 8.785977 10.706665 3.509047 7.895131 29 C 4.216242 7.442462 9.574749 3.511966 6.817211 30 C 5.065679 8.563196 10.612068 2.595417 7.902029 31 C 6.467326 9.690525 11.755265 1.159536 9.222266 32 H 3.326909 4.964704 5.975086 10.935296 2.142043 33 H 2.936170 2.715479 4.201364 9.316553 2.161850 34 H 3.957977 3.303872 3.918313 10.946925 2.197092 35 H 2.795678 5.325165 7.103163 9.321136 2.823315 36 H 4.062468 5.509099 6.830695 11.069835 2.769259 37 H 3.273241 6.411136 7.882493 10.185864 3.500098 38 H 3.756154 2.001383 4.092850 9.610901 1.934247 39 H 5.236989 3.572331 4.858624 11.445101 2.706873 40 H 7.574280 5.905844 5.351401 15.008549 4.727035 41 H 7.550151 5.245220 5.600179 13.917830 4.710083 42 H 6.351561 3.227485 2.150391 12.850352 3.920030 43 H 3.354874 7.336281 8.706463 7.738173 5.801572 44 H 7.157114 2.100975 2.148626 11.960688 4.924213 45 H 4.091568 8.405211 10.096596 5.634337 7.117410 46 H 2.458069 5.626285 7.795105 5.655193 4.718239 47 H 5.835739 9.765872 11.626217 3.488179 8.885238 48 H 4.848434 7.527475 9.715811 3.493030 7.128418 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863942 4.489798 17 C 3.555960 3.645977 1.394717 3.616389 4.904883 18 C 3.670941 4.385947 5.882260 4.290345 2.217115 19 C 4.451206 4.387506 2.448527 4.884603 5.827833 20 C 4.733975 4.805457 2.437880 4.682199 6.159808 21 C 4.826382 2.529662 3.451426 6.031446 5.402816 22 C 3.915480 4.530426 6.172729 4.771732 2.436427 23 C 5.072798 5.079143 2.793636 5.204048 6.524030 24 C 4.935869 5.490870 7.009856 5.344593 3.583562 25 C 5.611927 3.472436 4.080326 6.529030 6.168006 26 C 6.158716 6.669442 8.315891 6.586317 4.723246 27 C 5.211498 5.672467 6.991387 5.420229 4.117482 28 C 7.349477 7.778505 9.410140 7.667373 5.971332 29 C 6.572351 6.939379 8.257700 6.687194 5.502446 30 C 7.529361 7.897875 9.386774 7.713449 6.299076 31 C 8.909713 9.220015 10.687373 9.026543 7.716496 32 H 1.094018 2.828863 2.627415 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173571 2.617415 34 H 2.742322 1.089220 2.867182 4.223691 3.050074 35 H 2.163913 4.176492 3.550953 1.090368 2.747185 36 H 2.171226 4.247189 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726993 38 H 3.221839 2.417875 2.722723 3.769856 3.749318 39 H 3.734439 3.886456 2.127910 3.601467 4.925732 40 H 5.168282 5.065818 3.424042 5.673238 6.472390 41 H 5.612473 5.716066 3.422344 5.377190 7.015081 42 H 4.980529 2.865936 3.743284 6.268886 5.552628 43 H 4.951116 5.401031 7.171638 5.816149 3.496374 44 H 6.468723 4.455439 4.879419 7.253233 7.020774 45 H 6.341740 6.891259 8.599828 6.866355 4.849567 46 H 4.559776 5.025148 6.126391 4.693570 3.710013 47 H 8.288350 8.705807 10.403389 8.627830 6.867909 48 H 7.036809 7.339215 8.491997 7.036316 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621688 6.789944 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487642 4.161111 6.813692 4.212246 4.793779 22 C 6.644310 7.271888 1.367388 7.998520 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888424 7.760681 1.475648 9.242655 9.133606 25 C 4.662730 4.193653 7.295976 5.277355 4.855281 26 C 9.112953 9.125329 2.510953 10.478903 10.492748 27 C 8.055408 7.514507 2.481610 9.363036 8.893300 28 C 10.298856 10.110880 3.780989 11.657804 11.491551 29 C 9.372039 8.678052 3.761301 10.661662 10.045537 30 C 10.417468 9.913672 4.270407 11.743421 11.291779 31 C 11.764017 11.132009 5.706261 13.075042 12.499814 32 H 2.754740 3.832056 4.311445 3.978485 4.800762 33 H 4.136267 4.474362 3.591163 5.461128 5.727015 34 H 2.925696 4.169654 4.659780 4.208704 5.169072 35 H 4.587816 3.832100 4.098131 5.611673 4.994786 36 H 3.412832 2.987129 5.353032 4.197491 3.843644 37 H 4.583987 4.616384 4.323889 5.549639 5.573304 38 H 4.000693 2.892917 4.896594 5.052339 4.206135 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638628 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383802 4.640784 7.060576 4.035261 5.154149 43 H 7.560145 8.308708 2.211072 8.903833 9.563798 44 H 5.548153 4.734371 8.026712 6.045165 5.287500 45 H 9.254172 9.528921 2.741253 10.620369 10.868866 46 H 7.274297 6.540507 2.666888 8.539905 7.911084 47 H 11.240567 11.147393 4.656993 12.607115 12.525800 48 H 9.695878 8.747336 4.628862 10.931734 10.082737 21 22 23 24 25 21 C 0.000000 22 C 6.862496 0.000000 23 C 4.793708 8.833709 0.000000 24 C 7.811178 2.540008 9.774899 0.000000 25 C 2.087925 7.700469 5.339129 7.992473 0.000000 26 C 8.931691 3.037013 11.082746 1.399785 9.188730 27 C 7.878826 3.763277 9.707788 1.399728 7.698399 28 C 9.957225 4.417221 12.178449 2.421144 10.001363 29 C 9.021427 4.947069 10.936433 2.420534 8.646674 30 C 9.999482 5.212815 12.114633 2.794989 9.757157 31 C 11.228806 6.624937 13.385373 4.230869 10.833797 32 H 4.830907 4.224761 4.834281 5.692923 5.969447 33 H 3.244511 3.825841 6.113912 4.578378 3.881779 34 H 2.647959 4.482018 5.158034 5.913698 4.134851 35 H 6.334692 4.872578 5.753839 4.900585 6.506166 36 H 6.022775 5.793862 4.352256 6.403384 6.492632 37 H 6.910359 4.664219 5.962950 5.391194 7.550670 38 H 3.711068 5.643512 5.102305 5.563309 3.195961 39 H 4.619197 7.250470 3.371472 7.377851 4.220331 40 H 4.692910 8.503458 2.160548 9.962306 5.997876 41 H 5.606967 9.411278 2.142773 9.805369 5.342044 42 H 1.080417 6.904657 4.870585 8.178527 3.147411 43 H 7.598916 1.079762 9.802713 2.944435 8.502113 44 H 3.131663 8.541813 5.902460 8.587382 1.080221 45 H 9.148747 2.750422 11.338872 2.161119 9.630551 46 H 7.193445 4.020109 8.789914 2.144556 6.896631 47 H 10.856465 5.083089 13.175906 3.404637 10.961731 48 H 9.290716 5.885380 11.076358 3.404059 8.677749 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807957 6.138674 8.075135 7.516940 8.387213 33 H 5.718886 4.781694 6.787729 6.016429 6.916957 34 H 6.978593 6.316717 8.182732 7.624211 8.468816 35 H 6.199237 4.730668 7.145889 5.910389 7.024110 36 H 7.666251 6.397436 8.729706 7.633922 8.718040 37 H 6.498508 5.637228 7.608767 6.883646 7.779316 38 H 6.920272 5.145024 7.755579 6.216058 7.451793 39 H 8.770522 6.954161 9.648412 8.025155 9.319318 40 H 11.140759 10.190208 12.368408 11.516032 12.542557 41 H 11.187058 9.438280 12.113411 10.512168 11.808690 42 H 9.231432 8.412780 10.340160 9.614008 10.515564 43 H 2.935192 4.300478 4.264966 5.302321 5.289531 44 H 9.786373 8.143417 10.491193 8.971852 10.120336 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229766 3.324488 0.000000 34 H 9.832281 2.600315 1.779572 0.000000 35 H 8.272763 3.058828 4.255714 4.717504 0.000000 36 H 10.003927 2.497818 4.736512 4.539453 1.776682 37 H 9.097605 2.479705 4.891963 4.857301 1.774825 38 H 8.616299 4.034446 2.553442 3.474544 3.463090 39 H 10.468851 4.281075 4.507418 4.623639 3.497840 40 H 13.900828 4.514714 6.141010 4.682634 6.493132 41 H 12.953333 5.773583 6.576041 6.170921 5.545559 42 H 11.793761 4.750613 3.640970 2.545055 6.731801 43 H 6.630675 5.161704 4.657640 5.256096 5.930996 44 H 11.101050 6.907145 4.770756 5.186336 7.115283 45 H 4.585070 6.837367 5.980156 7.034227 6.637960 46 H 4.601957 5.569610 4.236564 5.782489 3.917392 47 H 2.672986 8.953388 7.704758 9.042238 8.149796 48 H 2.675109 8.045875 6.467034 8.129021 6.150906 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967246 4.805640 0.000000 39 H 3.106222 4.656193 2.418281 0.000000 40 H 5.015881 6.213980 6.027256 4.947688 0.000000 41 H 4.496411 6.265193 4.757436 2.498573 4.295687 42 H 6.249194 7.040892 4.525799 5.268860 4.283317 43 H 6.834163 5.632787 6.630866 8.308565 9.340946 44 H 7.179361 8.307597 3.721487 4.599619 6.795816 45 H 7.954335 6.668981 7.476455 9.284421 11.194588 46 H 5.593555 5.068744 4.187122 5.924875 9.419205 47 H 9.702681 8.500462 8.802335 10.710315 13.280697 48 H 7.897277 7.324932 6.270186 7.989289 11.843329 41 42 43 44 45 41 H 0.000000 42 H 6.057135 0.000000 43 H 10.454122 7.573253 0.000000 44 H 5.576979 4.162660 9.346183 0.000000 45 H 11.632316 9.326097 2.300794 10.309573 0.000000 46 H 8.412648 7.795577 4.762604 7.313049 4.292191 47 H 13.167652 11.193233 4.724828 11.460983 2.458078 48 H 10.446754 9.977164 6.318508 8.879786 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832805 0.0629478 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779282383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357446938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000008 -0.000001494 -0.000000978 2 9 0.000000002 -0.000000990 -0.000000459 3 9 -0.000000042 0.000000727 -0.000000366 4 8 0.000000008 0.000000676 0.000000114 5 7 -0.000000032 -0.000000232 0.000001305 6 7 -0.000000042 -0.000000087 -0.000000542 7 7 0.000000133 0.000000156 0.000001428 8 7 0.000000134 -0.000000404 0.000002143 9 7 -0.000000068 0.000000926 0.000000551 10 6 -0.000000025 -0.000000044 0.000000020 11 6 -0.000000044 -0.000000111 -0.000000791 12 6 -0.000000051 -0.000000490 0.000000470 13 6 -0.000000021 0.000000224 -0.000000297 14 6 0.000000002 0.000000416 -0.000001399 15 6 0.000000114 -0.000000495 -0.000000672 16 6 -0.000000025 -0.000000349 -0.000000227 17 6 -0.000000024 0.000000949 -0.000000042 18 6 -0.000000112 -0.000000617 -0.000000583 19 6 0.000000043 -0.000000114 -0.000000376 20 6 -0.000000063 0.000001125 -0.000000107 21 6 -0.000000057 -0.000000854 0.000001491 22 6 0.000000108 -0.000001356 -0.000000548 23 6 0.000000052 0.000000613 -0.000000376 24 6 0.000000042 -0.000000290 -0.000000297 25 6 -0.000000147 0.000000228 0.000002129 26 6 0.000000108 -0.000000714 -0.000000377 27 6 -0.000000041 0.000000492 -0.000000116 28 6 -0.000000074 -0.000000432 -0.000000040 29 6 -0.000000050 0.000000741 0.000000248 30 6 -0.000000014 0.000000385 0.000000081 31 6 0.000000095 0.000000649 0.000000227 32 1 0.000000026 -0.000000590 -0.000001034 33 1 0.000000037 -0.000000601 0.000000647 34 1 0.000000014 -0.000001074 0.000000326 35 1 -0.000000019 0.000000914 -0.000001108 36 1 0.000000000 0.000000733 -0.000001390 37 1 -0.000000023 0.000000323 -0.000001860 38 1 -0.000000069 0.000000743 0.000000714 39 1 0.000000028 0.000001356 0.000000118 40 1 0.000000004 -0.000000559 -0.000000524 41 1 -0.000000037 0.000001669 -0.000000039 42 1 0.000000039 -0.000001129 0.000001226 43 1 0.000000052 -0.000001766 -0.000000701 44 1 -0.000000002 0.000000636 0.000002480 45 1 0.000000025 -0.000001214 -0.000000672 46 1 -0.000000009 0.000000703 0.000000060 47 1 0.000000046 -0.000000678 -0.000000260 48 1 -0.000000031 0.000001304 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002480 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000046 Search for a local minimum. Step number 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 25 26 34 64 83 85 88 121 DE= -3.73D-11 DEPred=-2.68D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00255 0.00296 0.00409 0.00479 Eigenvalues --- 0.00583 0.01047 0.01208 0.01504 0.01601 Eigenvalues --- 0.01697 0.01827 0.01901 0.01988 0.02098 Eigenvalues --- 0.02149 0.02159 0.02174 0.02182 0.02190 Eigenvalues --- 0.02201 0.02213 0.02218 0.02242 0.02273 Eigenvalues --- 0.02277 0.02284 0.02342 0.02387 0.02472 Eigenvalues --- 0.02522 0.02987 0.03349 0.03885 0.04685 Eigenvalues --- 0.04853 0.05090 0.05276 0.05602 0.05659 Eigenvalues --- 0.05688 0.05834 0.06477 0.06728 0.07573 Eigenvalues --- 0.07999 0.08265 0.08598 0.09231 0.12302 Eigenvalues --- 0.13405 0.14412 0.15272 0.15640 0.15710 Eigenvalues --- 0.15915 0.15970 0.15978 0.15991 0.16005 Eigenvalues --- 0.16017 0.16039 0.16106 0.16513 0.16829 Eigenvalues --- 0.17411 0.18980 0.20481 0.21414 0.21921 Eigenvalues --- 0.22436 0.22706 0.22860 0.23413 0.23857 Eigenvalues --- 0.24147 0.24228 0.24548 0.24878 0.25260 Eigenvalues --- 0.25522 0.25889 0.26379 0.27138 0.27276 Eigenvalues --- 0.28403 0.28962 0.29719 0.31346 0.31583 Eigenvalues --- 0.32519 0.33007 0.33825 0.34033 0.34357 Eigenvalues --- 0.34515 0.34608 0.34810 0.34848 0.35289 Eigenvalues --- 0.35417 0.35441 0.35506 0.35532 0.35642 Eigenvalues --- 0.35672 0.35801 0.36128 0.36317 0.36598 Eigenvalues --- 0.37141 0.38407 0.41494 0.42026 0.42360 Eigenvalues --- 0.43020 0.43720 0.44195 0.45885 0.46231 Eigenvalues --- 0.46739 0.47014 0.47436 0.47663 0.47898 Eigenvalues --- 0.48611 0.49175 0.49859 0.50599 0.51404 Eigenvalues --- 0.52863 0.53481 0.55425 0.56149 0.61063 Eigenvalues --- 0.62887 0.65000 1.27440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.29997202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16496485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 -0.00000 -0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A56 2.21321 -0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 0.00000 0.00000 -2.82729 D6 -0.74197 -0.00000 0.00000 0.00000 0.00000 -0.74197 D7 1.37385 0.00000 0.00000 0.00000 0.00000 1.37386 D8 3.03543 0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 0.00000 0.00000 -1.03352 D11 1.04952 0.00000 0.00000 0.00000 0.00000 1.04952 D12 3.11568 -0.00000 0.00000 0.00000 0.00000 3.11568 D13 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 D14 -2.23755 0.00000 0.00000 0.00000 0.00000 -2.23755 D15 -0.17140 0.00000 0.00000 0.00000 0.00000 -0.17140 D16 -0.01814 -0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02637 -0.00000 0.00000 -0.00000 -0.00000 -3.02637 D19 0.11947 0.00000 0.00000 -0.00000 -0.00000 0.11947 D20 -0.00572 0.00000 0.00000 -0.00000 -0.00000 -0.00572 D21 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D22 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 0.00000 0.00000 0.00000 0.00000 0.01559 D27 -3.13047 -0.00000 0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00833 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.90220 0.00000 0.00000 0.00001 0.00001 -0.90219 D31 1.26400 0.00000 0.00000 0.00001 0.00001 1.26401 D32 -2.97266 0.00000 0.00000 0.00001 0.00001 -2.97264 D33 -2.97260 0.00000 0.00000 0.00001 0.00001 -2.97259 D34 -0.80640 0.00000 0.00000 0.00001 0.00001 -0.80639 D35 1.24014 0.00000 0.00000 0.00001 0.00001 1.24015 D36 1.19358 -0.00000 0.00000 0.00001 0.00001 1.19359 D37 -2.92340 -0.00000 0.00000 0.00001 0.00001 -2.92339 D38 -0.87687 -0.00000 0.00000 0.00001 0.00001 -0.87686 D39 1.23723 -0.00000 0.00000 -0.00000 -0.00000 1.23723 D40 -0.84653 -0.00000 0.00000 -0.00000 -0.00000 -0.84653 D41 -2.95256 0.00000 0.00000 -0.00000 -0.00000 -2.95256 D42 -2.99179 -0.00000 0.00000 -0.00000 -0.00000 -2.99179 D43 1.20763 -0.00000 0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 -0.00000 0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 -0.00000 0.00000 -0.00000 -0.00000 -0.88317 D46 -2.96693 0.00000 0.00000 -0.00000 -0.00000 -2.96694 D47 1.21022 0.00000 0.00000 -0.00000 -0.00000 1.21022 D48 -3.05756 0.00000 0.00000 0.00001 0.00001 -3.05756 D49 0.08103 0.00000 0.00000 0.00001 0.00001 0.08104 D50 1.16396 0.00000 0.00000 0.00001 0.00001 1.16397 D51 -1.98063 0.00000 0.00000 0.00001 0.00001 -1.98062 D52 -0.95432 -0.00000 0.00000 0.00001 0.00001 -0.95431 D53 2.18428 -0.00000 0.00000 0.00001 0.00001 2.18429 D54 1.11753 0.00000 0.00000 -0.00000 -0.00000 1.11753 D55 -0.98368 0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07386 0.00000 0.00000 -0.00000 -0.00000 -3.07386 D57 -1.06752 -0.00000 0.00000 -0.00000 -0.00000 -1.06753 D58 3.11445 -0.00000 0.00000 -0.00000 -0.00000 3.11445 D59 1.02427 -0.00000 0.00000 -0.00000 -0.00000 1.02427 D60 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D61 1.05888 0.00000 0.00000 -0.00000 -0.00000 1.05888 D62 -1.03129 0.00000 0.00000 -0.00000 -0.00000 -1.03129 D63 1.92797 0.00000 0.00000 0.00004 0.00004 1.92802 D64 -1.21767 0.00000 0.00000 0.00004 0.00004 -1.21763 D65 -2.17883 0.00000 0.00000 0.00004 0.00004 -2.17878 D66 0.95872 0.00000 0.00000 0.00004 0.00004 0.95876 D67 -0.10689 0.00000 0.00000 0.00004 0.00004 -0.10685 D68 3.03066 0.00000 0.00000 0.00004 0.00004 3.03070 D69 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D70 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D71 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D74 0.01367 0.00000 0.00000 -0.00000 -0.00000 0.01367 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D77 3.13821 0.00000 0.00000 0.00000 0.00000 3.13822 D78 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 -3.12280 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D89 -2.93452 0.00000 0.00000 0.00002 0.00002 -2.93450 D90 0.20896 0.00000 0.00000 0.00002 0.00002 0.20898 D91 0.22283 0.00000 0.00000 0.00002 0.00002 0.22285 D92 -2.91688 0.00000 0.00000 0.00003 0.00003 -2.91685 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 -0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.095669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719764 2.594760 2 9 0 -3.548496 -0.954804 1.778542 3 9 0 -6.994544 -0.945055 -1.382961 4 8 0 -0.814694 0.222552 -1.278048 5 7 0 -2.097918 2.014387 0.698547 6 7 0 1.549802 -1.063096 0.252819 7 7 0 -1.832649 2.723058 -0.422955 8 7 0 -3.638082 3.568463 0.633354 9 7 0 8.612121 1.019779 -1.665148 10 6 0 -1.509660 -0.228802 -0.144037 11 6 0 -0.881552 -1.592067 0.276929 12 6 0 -1.347313 0.810979 0.992370 13 6 0 -2.997374 -0.431843 -0.467391 14 6 0 -0.813245 -2.562932 -0.906228 15 6 0 0.483065 -1.423757 0.893566 16 6 0 -3.942578 -0.781184 0.494771 17 6 0 -3.470313 -0.266442 -1.769008 18 6 0 2.649734 -0.992377 1.080794 19 6 0 -5.287168 -0.959064 0.221207 20 6 0 -4.810829 -0.435696 -2.096693 21 6 0 -3.181612 2.524982 1.303378 22 6 0 2.404306 -1.311133 2.387664 23 6 0 -5.698485 -0.778897 -1.090251 24 6 0 3.943147 -0.575762 0.505421 25 6 0 -2.782810 3.642501 -0.414626 26 6 0 5.141579 -0.714021 1.215380 27 6 0 3.975138 -0.026170 -0.781499 28 6 0 6.343814 -0.303516 0.662316 29 6 0 5.172771 0.385727 -1.344592 30 6 0 6.363265 0.250427 -0.622585 31 6 0 7.607130 0.675895 -1.200110 32 1 0 -1.539522 -2.010877 1.044098 33 1 0 -0.290299 1.069763 1.080906 34 1 0 -1.704995 0.422730 1.945117 35 1 0 -0.146082 -2.170526 -1.674222 36 1 0 -1.805666 -2.709232 -1.339295 37 1 0 -0.434491 -3.531971 -0.572726 38 1 0 -0.993014 1.173747 -1.371736 39 1 0 -2.753573 -0.004827 -2.537710 40 1 0 -5.985369 -1.226370 1.003892 41 1 0 -5.166849 -0.304966 -3.111198 42 1 0 -3.589745 2.111674 2.214369 43 1 0 3.087510 -1.316099 3.223782 44 1 0 -2.853432 4.391688 -1.189616 45 1 0 5.144383 -1.158011 2.204966 46 1 0 3.046668 0.073434 -1.331421 47 1 0 7.268796 -0.414960 1.216587 48 1 0 5.191270 0.813252 -2.340707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441148 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606279 4.266448 6.290060 0.000000 5 N 5.064293 3.476588 6.088343 2.960450 0.000000 6 N 2.560557 5.322800 8.700319 3.096333 4.793270 7 N 5.959241 4.617076 6.404828 2.831951 1.352904 8 N 7.145836 4.666843 5.975216 4.777038 2.188951 9 N 9.352720 12.792130 15.732393 9.468382 11.012776 10 C 3.850661 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126266 6.367302 2.390662 3.829337 12 C 3.656332 2.929380 6.373152 2.405145 1.448424 13 C 5.007421 2.370957 4.132677 2.418572 2.855254 14 C 3.925543 4.156401 6.407282 2.810191 5.017722 15 C 1.747183 4.154105 7.831116 3.018347 4.303527 16 C 5.225523 1.354072 3.587092 3.732831 3.355519 17 C 6.241882 3.614562 3.609674 2.744535 3.629666 18 C 2.536185 6.237494 9.954117 4.363766 5.632668 19 C 6.530947 2.334156 2.342795 4.862818 4.386409 20 C 7.387514 4.108576 2.353183 4.131896 4.601756 21 C 5.927804 3.531189 5.813434 4.191330 1.341984 22 C 1.717087 5.994485 10.133608 5.113862 5.846556 23 C 7.486021 3.589340 1.339051 4.988946 4.895541 24 C 3.984184 7.608497 11.105649 5.143454 6.575761 25 C 7.091348 5.150871 6.302542 4.039187 2.087819 26 C 4.712211 8.711633 12.413309 6.524687 7.753815 27 C 4.967131 8.001328 11.024519 4.821920 6.575440 28 C 6.085796 9.976369 13.509498 7.435455 8.754246 29 C 6.286277 9.360101 12.239935 5.990058 7.725922 30 C 6.763711 10.269421 13.432737 7.207878 8.743487 31 C 8.195601 11.661026 14.692508 8.434376 9.979199 32 H 2.780060 2.385514 6.064970 3.302414 4.078476 33 H 3.339807 3.898900 7.421390 2.560746 2.075090 34 H 3.322147 2.307346 6.397364 3.349851 2.059538 35 H 4.385132 4.997598 6.963336 2.516112 5.191647 36 H 4.794215 3.979495 5.480756 3.095341 5.152746 37 H 3.836508 4.676246 7.098092 3.839072 5.928339 38 H 5.209770 4.580990 6.364574 0.972290 2.492701 39 H 6.446277 4.490477 4.494809 2.323296 3.870461 40 H 6.937738 2.571416 2.606653 5.834596 5.070308 41 H 8.340402 5.191427 2.595570 4.751839 5.414047 42 H 5.801146 3.097569 5.820398 4.844240 2.129020 43 H 2.454608 6.801165 11.090878 6.153138 6.660151 44 H 8.040657 6.154515 6.757737 4.641764 3.128502 45 H 4.447793 8.705704 12.659862 7.039029 8.048871 46 H 4.889543 7.363785 10.092864 3.864608 5.861299 47 H 6.789966 10.845324 14.507981 8.483657 9.690481 48 H 7.106665 9.822308 12.349209 6.127787 7.988244 6 7 8 9 10 6 N 0.000000 7 N 5.121777 0.000000 8 N 6.964932 2.256122 0.000000 9 N 7.608766 10.655394 12.721886 0.000000 10 C 3.195911 2.982548 4.421960 10.311314 0.000000 11 C 2.488347 4.473782 5.861447 10.036096 1.558918 12 C 3.528791 2.427909 3.602809 10.310011 1.548845 13 C 4.646933 3.363325 4.198165 11.761046 1.535929 14 C 3.029337 5.405037 6.924162 10.111839 2.552272 15 C 1.295592 4.928674 6.478721 8.865632 2.544699 16 C 5.504929 4.192103 4.362493 12.865815 2.575323 17 C 5.470283 3.664820 4.528353 12.151147 2.546784 18 C 1.378549 6.013109 7.780623 6.865786 4.402706 19 C 6.837834 5.089859 4.836098 14.165606 3.864745 20 C 6.809659 4.652814 4.986158 13.508524 3.841014 21 C 6.030279 2.199810 1.321419 12.254384 3.531821 22 C 2.312848 6.490459 7.962318 7.771448 4.785402 23 C 7.377145 5.258674 5.110343 14.434652 4.329455 24 C 2.455484 6.715944 8.640949 5.390403 5.502298 25 C 6.431147 1.322215 1.354708 11.759546 4.084252 26 C 3.734869 7.945912 9.785749 4.831994 6.806059 27 C 2.833246 6.435619 8.537231 4.834921 5.525434 28 C 4.871058 8.785927 10.706601 3.509047 7.895115 29 C 4.216244 7.442341 9.574613 3.511966 6.817174 30 C 5.065679 8.563105 10.611960 2.595417 7.902001 31 C 6.467327 9.690421 11.755140 1.159536 9.222235 32 H 3.326911 4.964706 5.975090 10.935298 2.142043 33 H 2.936118 2.715479 4.201363 9.316458 2.161850 34 H 3.957936 3.303872 3.918313 10.946843 2.197092 35 H 2.795695 5.325161 7.103166 9.321172 2.823315 36 H 4.062481 5.509100 6.830706 11.069869 2.769259 37 H 3.273268 6.411135 7.882498 10.185922 3.500098 38 H 3.756136 2.001383 4.092851 9.610849 1.934247 39 H 5.236985 3.572344 4.858642 11.445095 2.706872 40 H 7.574270 5.905841 5.351400 15.008520 4.727035 41 H 7.550150 5.245233 5.600201 13.917832 4.710083 42 H 6.351518 3.227485 2.150391 12.850230 3.920033 43 H 3.354874 7.336310 8.706484 7.738171 5.801585 44 H 7.157077 2.100975 2.148626 11.960553 4.924214 45 H 4.091565 8.405215 10.096594 5.634338 7.117410 46 H 2.458073 5.626148 7.794963 5.655194 4.718194 47 H 5.835737 9.765836 11.626169 3.488179 8.885226 48 H 4.848437 7.527321 9.715641 3.493030 7.128372 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082943 0.000000 15 C 1.506900 2.890344 3.866466 2.493471 0.000000 16 C 3.174093 3.085123 1.393272 3.863955 4.489795 17 C 3.555957 3.645980 1.394717 3.616389 4.904883 18 C 3.670941 4.385920 5.882254 4.290352 2.217115 19 C 4.451208 4.387505 2.448527 4.884618 5.827829 20 C 4.733972 4.805460 2.437880 4.682203 6.159807 21 C 4.826383 2.529662 3.451432 6.031450 5.402809 22 C 3.915480 4.530436 6.172733 4.771724 2.436427 23 C 5.072797 5.079145 2.793636 5.204058 6.524028 24 C 4.935869 5.490822 7.009844 5.344610 3.583562 25 C 5.611927 3.472435 4.080331 6.529032 6.168004 26 C 6.158714 6.669413 8.315883 6.586320 4.723245 27 C 5.211500 5.672381 6.991363 5.420270 4.117482 28 C 7.349476 7.778461 9.410128 7.667384 5.971331 29 C 6.572353 6.939288 8.257674 6.687237 5.502447 30 C 7.529361 7.897804 9.386754 7.713477 6.299076 31 C 8.909714 9.219938 10.687350 9.026576 7.716496 32 H 1.094018 2.828868 2.627410 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173565 2.617409 34 H 2.742320 1.089220 2.867183 4.223691 3.050063 35 H 2.163913 4.176486 3.550961 1.090368 2.747185 36 H 2.171227 4.247191 2.714201 1.092635 3.446216 37 H 2.164487 4.705739 4.023712 1.092572 2.726992 38 H 3.221839 2.417876 2.722722 3.769852 3.749324 39 H 3.734432 3.886460 2.127910 3.601459 4.925733 40 H 5.168284 5.065816 3.424042 5.673256 6.472386 41 H 5.612469 5.716070 3.422344 5.377190 7.015081 42 H 4.980530 2.865937 3.743289 6.268893 5.552619 43 H 4.951116 5.401048 7.171645 5.816138 3.496374 44 H 6.468724 4.455439 4.879424 7.253235 7.020774 45 H 6.341736 6.891257 8.599826 6.866342 4.849564 46 H 4.559780 5.025041 6.126361 4.693627 3.710014 47 H 8.288348 8.705776 10.403380 8.627833 6.867908 48 H 7.036813 7.339105 8.491964 7.036372 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621677 6.789944 0.000000 19 C 1.383619 2.782381 7.983384 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487642 4.161123 6.813660 4.212248 4.793792 22 C 6.644307 7.271894 1.367388 7.998515 8.540141 23 C 2.365483 2.384967 8.628544 1.386205 1.385151 24 C 7.888407 7.760677 1.475648 9.242641 9.133603 25 C 4.662730 4.193667 7.295952 5.277356 4.855295 26 C 9.112941 9.125327 2.510953 10.478892 10.492746 27 C 8.055379 7.514496 2.481610 9.363013 8.893293 28 C 10.298839 10.110876 3.780989 11.657789 11.491547 29 C 9.372007 8.678039 3.761301 10.661637 10.045530 30 C 10.417443 9.913663 4.270407 11.743400 11.291773 31 C 11.763989 11.131998 5.706262 13.075020 12.499808 32 H 2.754738 3.832046 4.311445 3.978480 4.800751 33 H 4.136266 4.474365 3.591131 5.461128 5.727017 34 H 2.925695 4.169656 4.659748 4.208703 5.169074 35 H 4.587830 3.832106 4.098139 5.611689 4.994796 36 H 3.412853 2.987128 5.353038 4.197513 3.843648 37 H 4.584000 4.616383 4.323900 5.549653 5.573305 38 H 4.000691 2.892919 4.896592 5.052337 4.206136 39 H 3.348492 1.083080 6.577580 3.865397 2.147660 40 H 2.151835 3.864705 8.638616 1.082374 3.408568 41 H 3.837791 2.163607 8.896309 3.398124 1.083080 42 H 3.383804 4.640796 7.060540 4.035265 5.154162 43 H 7.560144 8.308717 2.211072 8.903828 9.563803 44 H 5.548153 4.734386 8.026691 6.045166 5.287516 45 H 9.254167 9.528922 2.741253 10.620363 10.868866 46 H 7.274263 6.540492 2.666888 8.539878 7.911075 47 H 11.240554 11.147390 4.656993 12.607104 12.525797 48 H 9.695841 8.747320 4.628862 10.931704 10.082727 21 22 23 24 25 21 C 0.000000 22 C 6.862502 0.000000 23 C 4.793717 8.833707 0.000000 24 C 7.811117 2.540008 9.774891 0.000000 25 C 2.087925 7.700486 5.339137 7.992417 0.000000 26 C 8.931652 3.037015 11.082740 1.399785 9.188697 27 C 7.878716 3.763275 9.707775 1.399728 7.698285 28 C 9.957164 4.417221 12.178442 2.421144 10.001306 29 C 9.021302 4.947067 10.936418 2.420534 8.646542 30 C 9.999381 5.212814 12.114621 2.794988 9.757054 31 C 11.228692 6.624936 13.385360 4.230869 10.833678 32 H 4.830912 4.224759 4.834273 5.692924 5.969449 33 H 3.244511 3.825857 6.113913 4.578318 3.881779 34 H 2.647960 4.482018 5.158035 5.913647 4.134851 35 H 6.334694 4.872571 5.753854 4.900603 6.506166 36 H 6.022786 5.793856 4.352271 6.403399 6.492637 37 H 6.910363 4.664203 5.962959 5.391223 7.550671 38 H 3.711069 5.643536 5.102304 5.563289 3.195962 39 H 4.619211 7.250480 3.371472 7.377850 4.220348 40 H 4.692908 8.503450 2.160548 9.962289 5.997873 41 H 5.606983 9.411283 2.142773 9.805371 5.342063 42 H 1.080417 6.904657 4.870595 8.178464 3.147410 43 H 7.598931 1.079762 9.802713 2.944435 8.502140 44 H 3.131663 8.541833 5.902469 8.587328 1.080221 45 H 9.148743 2.750426 11.338869 2.161119 9.630553 46 H 7.193311 4.020106 8.789899 2.144556 6.896489 47 H 10.856419 5.083091 13.175900 3.404638 10.961689 48 H 9.290561 5.885378 11.076341 3.404059 8.677579 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138676 8.075136 7.516943 8.387215 33 H 5.718852 4.781587 6.787678 6.016318 6.916872 34 H 6.978560 6.316633 8.182685 7.624121 8.468743 35 H 6.199239 4.730716 7.145900 5.910439 7.024141 36 H 7.666254 6.397472 8.729716 7.633962 8.718067 37 H 6.498517 5.637291 7.608789 6.883714 7.779364 38 H 6.920265 5.144970 7.755560 6.215997 7.451751 39 H 8.770523 6.954156 9.648411 8.025148 9.319313 40 H 11.140746 10.190182 12.368391 11.516003 12.542533 41 H 11.187060 9.438281 12.113413 10.512169 11.808692 42 H 9.231390 8.412672 10.340097 9.613885 10.515463 43 H 2.935196 4.300474 4.264967 5.302317 5.289529 44 H 9.786342 8.143304 10.491136 8.971716 10.120232 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229675 3.324494 0.000000 34 H 9.832203 2.600320 1.779572 0.000000 35 H 8.272798 3.058827 4.255702 4.717500 0.000000 36 H 10.003958 2.497818 4.736509 4.539459 1.776682 37 H 9.097659 2.479705 4.891957 4.857301 1.774825 38 H 8.616251 4.034446 2.553443 3.474544 3.463085 39 H 10.468845 4.281063 4.507421 4.623641 3.497838 40 H 13.900801 4.514712 6.141008 4.682632 6.493150 41 H 12.953335 5.773571 6.576044 6.170924 5.545567 42 H 11.793648 4.750618 3.640970 2.545056 6.731804 43 H 6.630672 5.161702 4.657666 5.256103 5.930987 44 H 11.100927 6.907147 4.770755 5.186336 7.115282 45 H 4.585071 6.837366 5.980155 7.034219 6.637944 46 H 4.601958 5.569612 4.236430 5.782388 3.917464 47 H 2.672987 8.953389 7.704722 9.042202 8.149798 48 H 2.675109 8.045879 6.466902 8.128915 6.150972 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805637 0.000000 39 H 3.106209 4.656184 2.418285 0.000000 40 H 5.015907 6.213998 6.027253 4.947688 0.000000 41 H 4.496409 6.265191 4.757439 2.498574 4.295687 42 H 6.249208 7.040898 4.525800 5.268872 4.283317 43 H 6.834154 5.632765 6.630897 8.308578 9.340937 44 H 7.179365 8.307599 3.721487 4.599639 6.795814 45 H 7.954322 6.668964 7.476465 9.284423 11.194580 46 H 5.593606 5.068829 4.187045 5.924867 9.419176 47 H 9.702684 8.500472 8.802324 10.710315 13.280683 48 H 7.897330 7.325018 6.270106 7.989280 11.843296 41 42 43 44 45 41 H 0.000000 42 H 6.057150 0.000000 43 H 10.454129 7.573261 0.000000 44 H 5.577000 4.162659 9.346214 0.000000 45 H 11.632317 9.326088 2.300804 10.309578 0.000000 46 H 8.412648 7.795449 4.762599 7.312907 4.292191 47 H 13.167654 11.193184 4.724832 11.460942 2.458079 48 H 10.446755 9.977015 6.318502 8.879609 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832791 0.0629483 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0789943532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0368108093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2442 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1456 486. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000059 -0.000001320 -0.000001038 2 9 -0.000000015 -0.000001009 -0.000000450 3 9 -0.000000066 0.000000732 -0.000000364 4 8 0.000000092 0.000000727 0.000000152 5 7 0.000000038 -0.000000528 0.000001296 6 7 0.000000208 -0.000000147 -0.000000538 7 7 -0.000000086 0.000000355 0.000001558 8 7 0.000000123 -0.000000443 0.000001867 9 7 -0.000000032 0.000000884 0.000000529 10 6 -0.000000081 0.000000049 0.000000119 11 6 -0.000000012 -0.000000058 -0.000000910 12 6 0.000000058 -0.000000590 0.000000576 13 6 0.000000019 0.000000245 -0.000000364 14 6 -0.000000034 0.000000447 -0.000001365 15 6 -0.000000055 -0.000000662 -0.000000501 16 6 -0.000000029 -0.000000337 -0.000000120 17 6 0.000000016 0.000000947 -0.000000030 18 6 -0.000000021 -0.000000588 -0.000000568 19 6 0.000000006 -0.000000147 -0.000000413 20 6 -0.000000110 0.000001106 -0.000000094 21 6 0.000000090 -0.000000814 0.000001554 22 6 0.000000097 -0.000001322 -0.000000676 23 6 0.000000104 0.000000605 -0.000000389 24 6 0.000000062 -0.000000289 -0.000000320 25 6 -0.000000064 0.000000353 0.000002025 26 6 0.000000037 -0.000000631 -0.000000430 27 6 -0.000000012 0.000000438 0.000000017 28 6 -0.000000066 -0.000000360 -0.000000209 29 6 0.000000043 0.000000660 0.000000245 30 6 0.000000001 0.000000342 0.000000074 31 6 -0.000000080 0.000000655 0.000000339 32 1 0.000000035 -0.000000602 -0.000000984 33 1 -0.000000002 -0.000000589 0.000000636 34 1 0.000000012 -0.000001063 0.000000274 35 1 -0.000000004 0.000000899 -0.000001115 36 1 -0.000000036 0.000000740 -0.000001420 37 1 -0.000000022 0.000000289 -0.000001866 38 1 -0.000000056 0.000000750 0.000000711 39 1 -0.000000053 0.000001398 0.000000108 40 1 0.000000008 -0.000000590 -0.000000541 41 1 -0.000000033 0.000001698 -0.000000044 42 1 -0.000000031 -0.000001243 0.000001300 43 1 0.000000049 -0.000001736 -0.000000740 44 1 -0.000000025 0.000000643 0.000002482 45 1 0.000000003 -0.000001212 -0.000000602 46 1 -0.000000006 0.000000707 0.000000040 47 1 0.000000024 -0.000000640 -0.000000241 48 1 -0.000000033 0.000001252 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002482 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000054 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 25 26 34 64 72 83 85 88 122 DE= 2.32D-11 DEPred=-2.10D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00236 0.00278 0.00300 0.00397 0.00468 Eigenvalues --- 0.00586 0.01038 0.01172 0.01501 0.01607 Eigenvalues --- 0.01692 0.01830 0.01924 0.01986 0.02099 Eigenvalues --- 0.02149 0.02160 0.02172 0.02181 0.02191 Eigenvalues --- 0.02206 0.02212 0.02221 0.02242 0.02273 Eigenvalues --- 0.02277 0.02284 0.02342 0.02402 0.02458 Eigenvalues --- 0.02522 0.02989 0.03371 0.03886 0.04754 Eigenvalues --- 0.04866 0.05090 0.05346 0.05601 0.05686 Eigenvalues --- 0.05711 0.05853 0.06465 0.06736 0.07812 Eigenvalues --- 0.07971 0.08270 0.08771 0.09226 0.12287 Eigenvalues --- 0.13271 0.14276 0.15271 0.15646 0.15722 Eigenvalues --- 0.15919 0.15969 0.15980 0.15991 0.16006 Eigenvalues --- 0.16016 0.16038 0.16106 0.16489 0.16823 Eigenvalues --- 0.17442 0.18939 0.20545 0.21462 0.21921 Eigenvalues --- 0.22444 0.22743 0.22838 0.23432 0.23827 Eigenvalues --- 0.24140 0.24252 0.24541 0.24876 0.25230 Eigenvalues --- 0.25551 0.25891 0.26384 0.27135 0.27264 Eigenvalues --- 0.28375 0.28718 0.29702 0.31348 0.31557 Eigenvalues --- 0.32384 0.33017 0.33746 0.34092 0.34392 Eigenvalues --- 0.34538 0.34613 0.34792 0.34846 0.35280 Eigenvalues --- 0.35407 0.35484 0.35523 0.35540 0.35643 Eigenvalues --- 0.35664 0.35845 0.36157 0.36269 0.36427 Eigenvalues --- 0.36840 0.38381 0.41478 0.42167 0.42402 Eigenvalues --- 0.42997 0.43752 0.44141 0.45832 0.46250 Eigenvalues --- 0.46754 0.46968 0.47474 0.47639 0.47875 Eigenvalues --- 0.48640 0.49032 0.49785 0.50395 0.51395 Eigenvalues --- 0.52866 0.53466 0.55355 0.56122 0.60978 Eigenvalues --- 0.63217 0.65562 1.27479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-7.01151824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35553604D-03 Quartic linear search produced a step of -0.74731. Iteration 1 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 -0.00000 0.00000 1.93026 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 -0.00000 1.92276 A15 1.94292 0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 -0.00000 1.93329 A22 1.89782 0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 -0.00000 0.00000 -0.00000 1.90866 A27 2.14703 0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 0.00000 -0.00000 2.00299 A46 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 -0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 -0.00000 -0.00000 0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 -0.00000 -0.00000 1.92930 A55 2.14066 0.00000 -0.00000 0.00000 0.00000 2.14067 A56 2.21321 0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 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2.10111 -0.00000 -0.00000 0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 -0.00000 -0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A81 2.09483 0.00000 -0.00000 -0.00000 -0.00000 2.09483 A82 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 -0.00000 0.00000 2.09552 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D1 0.00690 0.00000 0.00000 -0.00000 0.00000 0.00690 D2 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13831 D3 -0.00598 -0.00000 -0.00000 0.00000 -0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 -0.00000 0.00000 3.12240 D5 -2.82729 0.00000 -0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74197 -0.00000 -0.00000 -0.00000 -0.00000 -0.74198 D7 1.37386 -0.00000 -0.00000 -0.00000 -0.00000 1.37385 D8 3.03543 -0.00000 -0.00000 0.00000 -0.00000 3.03543 D9 0.01182 -0.00000 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0.00000 -0.00121 D100 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 0.00000 -0.00000 -3.12964 D102 0.02638 -0.00000 -0.00000 0.00000 -0.00000 0.02638 D103 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 -0.00000 -0.00000 -0.00000 -3.11709 D105 3.13141 0.00000 0.00000 -0.00000 0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 -0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12247 D112 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00149 -0.00000 -0.00000 0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.045763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719706 2.594769 2 9 0 -3.548506 -0.954837 1.778528 3 9 0 -6.994532 -0.945077 -1.382998 4 8 0 -0.814692 0.222586 -1.278026 5 7 0 -2.097950 2.014388 0.698576 6 7 0 1.549811 -1.063090 0.252816 7 7 0 -1.832683 2.723071 -0.422920 8 7 0 -3.638130 3.568449 0.633387 9 7 0 8.612149 1.019698 -1.665178 10 6 0 -1.509663 -0.228787 -0.144025 11 6 0 -0.881544 -1.592050 0.276930 12 6 0 -1.347335 0.810984 0.992392 13 6 0 -2.997373 -0.431838 -0.467393 14 6 0 -0.813230 -2.562905 -0.906235 15 6 0 0.483071 -1.423734 0.893567 16 6 0 -3.942580 -0.781203 0.494758 17 6 0 -3.470305 -0.266423 -1.769011 18 6 0 2.649742 -0.992357 1.080794 19 6 0 -5.287166 -0.959092 0.221182 20 6 0 -4.810817 -0.435686 -2.096707 21 6 0 -3.181653 2.524967 1.303406 22 6 0 2.404307 -1.311085 2.387670 23 6 0 -5.698476 -0.778910 -1.090276 24 6 0 3.943158 -0.575762 0.505416 25 6 0 -2.782853 3.642504 -0.414588 26 6 0 5.141585 -0.713991 1.215390 27 6 0 3.975159 -0.026221 -0.781527 28 6 0 6.343824 -0.303506 0.662320 29 6 0 5.172797 0.385654 -1.344626 30 6 0 6.363285 0.250385 -0.622604 31 6 0 7.607154 0.675831 -1.200135 32 1 0 -1.539511 -2.010872 1.044095 33 1 0 -0.290325 1.069779 1.080939 34 1 0 -1.705021 0.422724 1.945134 35 1 0 -0.146067 -2.170490 -1.674224 36 1 0 -1.805649 -2.709206 -1.339306 37 1 0 -0.434473 -3.531944 -0.572740 38 1 0 -0.993024 1.173780 -1.371707 39 1 0 -2.753563 -0.004791 -2.537704 40 1 0 -5.985370 -1.226417 1.003858 41 1 0 -5.166832 -0.304945 -3.111213 42 1 0 -3.589786 2.111648 2.214391 43 1 0 3.087509 -1.316036 3.223790 44 1 0 -2.853480 4.391697 -1.189572 45 1 0 5.144381 -1.157940 2.204995 46 1 0 3.046694 0.073360 -1.331460 47 1 0 7.268801 -0.414926 1.216603 48 1 0 5.191303 0.813139 -2.340758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606256 4.266449 6.290061 0.000000 5 N 5.064261 3.476594 6.088341 2.960450 0.000000 6 N 2.560557 5.322814 8.700323 3.096339 4.793301 7 N 5.959208 4.617080 6.404821 2.831949 1.352905 8 N 7.145804 4.666851 5.975212 4.777039 2.188951 9 N 9.352720 12.792162 15.732401 9.468400 11.012855 10 C 3.850644 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656302 2.929384 6.373152 2.405145 1.448424 13 C 5.007413 2.370958 4.132677 2.418572 2.855253 14 C 3.925558 4.156389 6.407274 2.810193 5.017722 15 C 1.747183 4.154110 7.831118 3.018340 4.303531 16 C 5.225520 1.354072 3.587092 3.732832 3.355522 17 C 6.241875 3.614563 3.609674 2.744536 3.629662 18 C 2.536185 6.237508 9.954120 4.363762 5.632689 19 C 6.530948 2.334156 2.342795 4.862819 4.386409 20 C 7.387511 4.108576 2.353183 4.131897 4.601752 21 C 5.927774 3.531198 5.813434 4.191331 1.341984 22 C 1.717087 5.994493 10.133611 5.113846 5.846549 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608518 11.105654 5.143458 6.575803 25 C 7.091315 5.150877 6.302535 4.039186 2.087819 26 C 4.712210 8.711648 12.413313 6.524686 7.753839 27 C 4.967133 8.001359 11.024526 4.821939 6.575519 28 C 6.085795 9.976389 13.509503 7.435460 8.754284 29 C 6.286278 9.360135 12.239943 5.990079 7.726009 30 C 6.763712 10.269449 13.432744 7.207892 8.743554 31 C 8.195601 11.661057 14.692515 8.434393 9.979273 32 H 2.780062 2.385510 6.064977 3.302415 4.078475 33 H 3.339768 3.898903 7.421389 2.560744 2.075090 34 H 3.322122 2.307351 6.397364 3.349850 2.059537 35 H 4.385142 4.997589 6.963327 2.516116 5.191650 36 H 4.794229 3.979478 5.480745 3.095344 5.152741 37 H 3.836537 4.676232 7.098083 3.839074 5.928339 38 H 5.209744 4.580991 6.364572 0.972290 2.492701 39 H 6.446268 4.490477 4.494808 2.323297 3.870455 40 H 6.937741 2.571416 2.606653 5.834597 5.070311 41 H 8.340399 5.191427 2.595570 4.751840 5.414041 42 H 5.801120 3.097581 5.820401 4.844242 2.129021 43 H 2.454608 6.801172 11.090882 6.153119 6.660137 44 H 8.040624 6.154519 6.757727 4.641763 3.128502 45 H 4.447791 8.705710 12.659865 7.039022 8.048871 46 H 4.889545 7.363822 10.092872 3.864637 5.861399 47 H 6.789965 10.845340 14.507986 8.483658 9.690508 48 H 7.106666 9.822348 12.349218 6.127816 7.988352 6 7 8 9 10 6 N 0.000000 7 N 5.121806 0.000000 8 N 6.964964 2.256122 0.000000 9 N 7.608766 10.655477 12.721983 0.000000 10 C 3.195924 2.982547 4.421960 10.311339 0.000000 11 C 2.488347 4.473781 5.861448 10.036096 1.558918 12 C 3.528822 2.427909 3.602809 10.310071 1.548845 13 C 4.646942 3.363322 4.198164 11.761065 1.535929 14 C 3.029325 5.405036 6.924160 10.111815 2.552272 15 C 1.295592 4.928676 6.478725 8.865632 2.544698 16 C 5.504939 4.192103 4.362496 12.865838 2.575323 17 C 5.470286 3.664811 4.528347 12.151156 2.546784 18 C 1.378549 6.013126 7.780646 6.865787 4.402712 19 C 6.837841 5.089857 4.836100 14.165625 3.864744 20 C 6.809662 4.652805 4.986151 13.508530 3.841014 21 C 6.030311 2.199810 1.321419 12.254472 3.531822 22 C 2.312847 6.490447 7.962311 7.771449 4.785396 23 C 7.377149 5.258668 5.110340 14.434663 4.329455 24 C 2.455485 6.715984 8.640994 5.390403 5.502311 25 C 6.431176 1.322215 1.354708 11.759641 4.084251 26 C 3.734870 7.945934 9.785775 4.831994 6.806066 27 C 2.833245 6.435700 8.537318 4.834921 5.525461 28 C 4.871059 8.785964 10.706646 3.509047 7.895127 29 C 4.216243 7.442433 9.574713 3.511966 6.817203 30 C 5.065679 8.563174 10.612038 2.595417 7.902023 31 C 6.467327 9.690499 11.755230 1.159536 9.222259 32 H 3.326910 4.964705 5.975090 10.935297 2.142044 33 H 2.936157 2.715480 4.201363 9.316529 2.161850 34 H 3.957968 3.303872 3.918313 10.946904 2.197092 35 H 2.795679 5.325164 7.103167 9.321144 2.823316 36 H 4.062470 5.509094 6.830699 11.069843 2.769257 37 H 3.273250 6.411135 7.882496 10.185884 3.500098 38 H 3.756152 2.001381 4.092851 9.610890 1.934247 39 H 5.236987 3.572333 4.858634 11.445099 2.706873 40 H 7.574279 5.905841 5.351404 15.008543 4.727035 41 H 7.550150 5.245222 5.600191 13.917830 4.710083 42 H 6.351551 3.227485 2.150390 12.850316 3.920035 43 H 3.354874 7.336291 8.706469 7.738172 5.801576 44 H 7.157105 2.100975 2.148626 11.960653 4.924213 45 H 4.091568 8.405212 10.096593 5.634337 7.117410 46 H 2.458070 5.626253 7.795071 5.655194 4.718229 47 H 5.835739 9.765863 11.626201 3.488179 8.885235 48 H 4.848435 7.527438 9.715768 3.493030 7.128407 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489798 17 C 3.555959 3.645978 1.394717 3.616387 4.904883 18 C 3.670941 4.385941 5.882259 4.290347 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827833 20 C 4.733974 4.805458 2.437880 4.682199 6.159808 21 C 4.826384 2.529662 3.451433 6.031449 5.402815 22 C 3.915480 4.530430 6.172731 4.771730 2.436427 23 C 5.072798 5.079144 2.793636 5.204050 6.524030 24 C 4.935869 5.490859 7.009854 5.344597 3.583562 25 C 5.611927 3.472436 4.080328 6.529030 6.168006 26 C 6.158716 6.669435 8.315889 6.586319 4.723246 27 C 5.211499 5.672446 6.991381 5.420239 4.117482 28 C 7.349477 7.778493 9.410137 7.667376 5.971332 29 C 6.572351 6.939357 8.257694 6.687204 5.502447 30 C 7.529361 7.897857 9.386770 7.713456 6.299076 31 C 8.909714 9.219995 10.687368 9.026552 7.716496 32 H 1.094018 2.828865 2.627414 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617414 34 H 2.742322 1.089221 2.867183 4.223692 3.050073 35 H 2.163913 4.176491 3.550957 1.090368 2.747183 36 H 2.171226 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769854 3.749321 39 H 3.734436 3.886457 2.127910 3.601462 4.925731 40 H 5.168283 5.065818 3.424042 5.673244 6.472391 41 H 5.612472 5.716068 3.422344 5.377189 7.015081 42 H 4.980533 2.865937 3.743293 6.268893 5.552627 43 H 4.951116 5.401037 7.171641 5.816146 3.496374 44 H 6.468723 4.455439 4.879420 7.253232 7.020775 45 H 6.341739 6.891258 8.599828 6.866353 4.849566 46 H 4.559777 5.025124 6.126384 4.693583 3.710013 47 H 8.288350 8.705799 10.403387 8.627832 6.867909 48 H 7.036810 7.339188 8.491989 7.036330 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789944 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487647 4.161120 6.813684 4.212252 4.793789 22 C 6.644311 7.271890 1.367388 7.998520 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888421 7.760680 1.475648 9.242652 9.133606 25 C 4.662731 4.193658 7.295971 5.277355 4.855285 26 C 9.112951 9.125328 2.510953 10.478901 10.492747 27 C 8.055401 7.514504 2.481610 9.363031 8.893298 28 C 10.298853 10.110879 3.780989 11.657801 11.491550 29 C 9.372032 8.678048 3.761301 10.661656 10.045535 30 C 10.417462 9.913669 4.270407 11.743416 11.291777 31 C 11.764011 11.132006 5.706262 13.075037 12.499812 32 H 2.754741 3.832053 4.311445 3.978485 4.800760 33 H 4.136267 4.474363 3.591155 5.461128 5.727016 34 H 2.925696 4.169655 4.659774 4.208704 5.169073 35 H 4.587822 3.832103 4.098130 5.611679 4.994790 36 H 3.412837 2.987124 5.353033 4.197497 3.843642 37 H 4.583988 4.616381 4.323893 5.549641 5.573301 38 H 4.000691 2.892915 4.896596 5.052336 4.206132 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383812 4.640796 7.060566 4.035273 5.154163 43 H 7.560146 8.308711 2.211072 8.903833 9.563800 44 H 5.548152 4.734375 8.026708 6.045164 5.287503 45 H 9.254171 9.528921 2.741253 10.620368 10.868866 46 H 7.274290 6.540503 2.666888 8.539899 7.911081 47 H 11.240564 11.147392 4.656993 12.607113 12.525799 48 H 9.695870 8.747331 4.628862 10.931727 10.082734 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793717 8.833709 0.000000 24 C 7.811162 2.540008 9.774897 0.000000 25 C 2.087925 7.700476 5.339131 7.992459 0.000000 26 C 8.931679 3.037013 11.082745 1.399785 9.188721 27 C 7.878798 3.763277 9.707785 1.399728 7.698371 28 C 9.957206 4.417220 12.178448 2.421144 10.001348 29 C 9.021395 4.947068 10.936429 2.420534 8.646642 30 C 9.999454 5.212815 12.114630 2.794989 9.757131 31 C 11.228774 6.624937 13.385370 4.230869 10.833766 32 H 4.830912 4.224760 4.834280 5.692924 5.969449 33 H 3.244510 3.825846 6.113913 4.578363 3.881780 34 H 2.647959 4.482021 5.158035 5.913686 4.134851 35 H 6.334696 4.872573 5.753845 4.900587 6.506168 36 H 6.022780 5.793861 4.352259 6.403387 6.492630 37 H 6.910362 4.664216 5.962950 5.391204 7.550670 38 H 3.711069 5.643521 5.102301 5.563307 3.195961 39 H 4.619206 7.250472 3.371472 7.377849 4.220337 40 H 4.692914 8.503458 2.160548 9.962303 5.997874 41 H 5.606978 9.411279 2.142773 9.805369 5.342050 42 H 1.080417 6.904657 4.870598 8.178510 3.147410 43 H 7.598919 1.079762 9.802714 2.944435 8.502122 44 H 3.131663 8.541820 5.902461 8.587370 1.080221 45 H 9.148743 2.750422 11.338872 2.161119 9.630551 46 H 7.193413 4.020109 8.789911 2.144556 6.896598 47 H 10.856450 5.083089 13.175905 3.404638 10.961719 48 H 9.290677 5.885380 11.076354 3.404059 8.677707 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138675 8.075136 7.516941 8.387214 33 H 5.718877 4.781668 6.787715 6.016402 6.916935 34 H 6.978585 6.316698 8.182721 7.624189 8.468798 35 H 6.199236 4.730677 7.145890 5.910399 7.024116 36 H 7.666252 6.397443 8.729708 7.633931 8.718046 37 H 6.498514 5.637246 7.608777 6.883666 7.779332 38 H 6.920273 5.145013 7.755577 6.216045 7.451785 39 H 8.770521 6.954159 9.648411 8.025152 9.319316 40 H 11.140757 10.190202 12.368405 11.516026 12.542552 41 H 11.187058 9.438280 12.113411 10.512168 11.808690 42 H 9.231418 8.412753 10.340140 9.613975 10.515535 43 H 2.935192 4.300477 4.264965 5.302320 5.289530 44 H 9.786365 8.143390 10.491178 8.971819 10.120310 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229742 3.324490 0.000000 34 H 9.832262 2.600318 1.779572 0.000000 35 H 8.272771 3.058828 4.255711 4.717504 0.000000 36 H 10.003934 2.497819 4.736509 4.539455 1.776682 37 H 9.097623 2.479703 4.891962 4.857302 1.774825 38 H 8.616290 4.034446 2.553444 3.474544 3.463090 39 H 10.468848 4.281071 4.507419 4.623640 3.497840 40 H 13.900822 4.514715 6.141010 4.682634 6.493139 41 H 12.953333 5.773580 6.576042 6.170922 5.545563 42 H 11.793728 4.750620 3.640968 2.545055 6.731808 43 H 6.630674 5.161703 4.657648 5.256100 5.930990 44 H 11.101019 6.907146 4.770757 5.186336 7.115284 45 H 4.585071 6.837367 5.980155 7.034225 6.637954 46 H 4.601958 5.569611 4.236533 5.782466 3.917406 47 H 2.672987 8.953389 7.704748 9.042228 8.149795 48 H 2.675109 8.045877 6.467002 8.128996 6.150921 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805639 0.000000 39 H 3.106213 4.656187 2.418279 0.000000 40 H 5.015890 6.213983 6.027253 4.947688 0.000000 41 H 4.496406 6.265189 4.757434 2.498574 4.295687 42 H 6.249203 7.040898 4.525801 5.268871 4.283327 43 H 6.834162 5.632783 6.630877 8.308568 9.340946 44 H 7.179358 8.307597 3.721486 4.599625 6.795813 45 H 7.954333 6.668981 7.476460 9.284420 11.194587 46 H 5.593565 5.068767 4.187107 5.924872 9.419199 47 H 9.702682 8.500469 8.802335 10.710314 13.280694 48 H 7.897288 7.324957 6.270169 7.989286 11.843322 41 42 43 44 45 41 H 0.000000 42 H 6.057149 0.000000 43 H 10.454124 7.573254 0.000000 44 H 5.576984 4.162660 9.346193 0.000000 45 H 11.632315 9.326090 2.300795 10.309574 0.000000 46 H 8.412647 7.795546 4.762603 7.313016 4.292191 47 H 13.167652 11.193216 4.724828 11.460972 2.458079 48 H 10.446754 9.977125 6.318507 8.879743 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832800 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779825204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357989905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 11. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3356 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000031 -0.000001465 -0.000000880 2 9 0.000000037 -0.000001007 -0.000000407 3 9 -0.000000009 0.000000744 -0.000000371 4 8 -0.000000038 0.000000697 0.000000167 5 7 0.000000052 -0.000000457 0.000001125 6 7 0.000000047 -0.000000105 -0.000000528 7 7 -0.000000043 0.000000273 0.000001617 8 7 -0.000000014 -0.000000315 0.000002039 9 7 0.000000034 0.000000915 0.000000474 10 6 0.000000017 0.000000088 -0.000000070 11 6 0.000000016 -0.000000153 -0.000000802 12 6 0.000000031 -0.000000576 0.000000527 13 6 0.000000023 0.000000247 -0.000000132 14 6 0.000000003 0.000000460 -0.000001335 15 6 -0.000000027 -0.000000560 -0.000000716 16 6 0.000000008 -0.000000266 -0.000000308 17 6 -0.000000046 0.000000941 -0.000000085 18 6 0.000000078 -0.000000607 -0.000000496 19 6 -0.000000033 -0.000000163 -0.000000421 20 6 -0.000000010 0.000001146 -0.000000110 21 6 -0.000000018 -0.000000729 0.000001469 22 6 0.000000009 -0.000001264 -0.000000755 23 6 -0.000000012 0.000000567 -0.000000301 24 6 -0.000000033 -0.000000265 -0.000000318 25 6 0.000000041 0.000000161 0.000002073 26 6 0.000000003 -0.000000651 -0.000000420 27 6 0.000000021 0.000000409 0.000000020 28 6 0.000000026 -0.000000279 -0.000000272 29 6 0.000000073 0.000000676 0.000000225 30 6 0.000000048 0.000000350 0.000000077 31 6 -0.000000239 0.000000593 0.000000449 32 1 -0.000000009 -0.000000548 -0.000001023 33 1 0.000000006 -0.000000616 0.000000645 34 1 0.000000022 -0.000001087 0.000000309 35 1 -0.000000024 0.000000903 -0.000001131 36 1 -0.000000017 0.000000712 -0.000001404 37 1 0.000000004 0.000000290 -0.000001871 38 1 -0.000000003 0.000000732 0.000000720 39 1 -0.000000038 0.000001392 0.000000096 40 1 0.000000017 -0.000000579 -0.000000542 41 1 -0.000000041 0.000001695 -0.000000041 42 1 0.000000009 -0.000001257 0.000001277 43 1 0.000000033 -0.000001771 -0.000000704 44 1 -0.000000019 0.000000644 0.000002508 45 1 0.000000027 -0.000001178 -0.000000612 46 1 -0.000000004 0.000000679 0.000000041 47 1 -0.000000012 -0.000000632 -0.000000246 48 1 -0.000000030 0.000001217 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002508 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000066 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 25 26 34 64 83 85 88 123 DE= 1.09D-11 DEPred=-3.05D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00190 0.00248 0.00314 0.00392 0.00456 Eigenvalues --- 0.00564 0.01016 0.01147 0.01502 0.01619 Eigenvalues --- 0.01694 0.01833 0.01951 0.01983 0.02100 Eigenvalues --- 0.02148 0.02159 0.02172 0.02178 0.02191 Eigenvalues --- 0.02207 0.02213 0.02224 0.02241 0.02273 Eigenvalues --- 0.02277 0.02284 0.02342 0.02419 0.02460 Eigenvalues --- 0.02522 0.02994 0.03441 0.03862 0.04717 Eigenvalues --- 0.04859 0.05090 0.05393 0.05601 0.05685 Eigenvalues --- 0.05733 0.05858 0.06454 0.06799 0.07722 Eigenvalues --- 0.07958 0.08272 0.09030 0.09276 0.12247 Eigenvalues --- 0.13037 0.14144 0.15267 0.15642 0.15719 Eigenvalues --- 0.15916 0.15966 0.15982 0.15992 0.16004 Eigenvalues --- 0.16017 0.16042 0.16107 0.16460 0.16829 Eigenvalues --- 0.17530 0.18873 0.20546 0.21588 0.21914 Eigenvalues --- 0.22450 0.22770 0.22854 0.23408 0.23816 Eigenvalues --- 0.24180 0.24241 0.24540 0.24877 0.25210 Eigenvalues --- 0.25566 0.25896 0.26386 0.27118 0.27261 Eigenvalues --- 0.28407 0.28566 0.29710 0.31335 0.31607 Eigenvalues --- 0.32192 0.33012 0.33695 0.34093 0.34420 Eigenvalues --- 0.34558 0.34616 0.34778 0.34845 0.35279 Eigenvalues --- 0.35412 0.35491 0.35521 0.35604 0.35642 Eigenvalues --- 0.35665 0.35870 0.36186 0.36227 0.36482 Eigenvalues --- 0.36718 0.38506 0.41334 0.42133 0.42583 Eigenvalues --- 0.43000 0.43844 0.44177 0.45808 0.46254 Eigenvalues --- 0.46750 0.46984 0.47466 0.47728 0.47869 Eigenvalues --- 0.48642 0.49158 0.49848 0.50362 0.51465 Eigenvalues --- 0.52867 0.53472 0.55369 0.56195 0.60846 Eigenvalues --- 0.63388 0.66564 1.27587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.08893315D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90463319D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 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2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000469 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.716060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749451 -1.719649 2.594771 2 9 0 -3.548512 -0.954890 1.778508 3 9 0 -6.994521 -0.945108 -1.383037 4 8 0 -0.814694 0.222633 -1.278004 5 7 0 -2.097989 2.014384 0.698619 6 7 0 1.549820 -1.063076 0.252812 7 7 0 -1.832706 2.723098 -0.422852 8 7 0 -3.638172 3.568441 0.633450 9 7 0 8.612179 1.019577 -1.665230 10 6 0 -1.509669 -0.228767 -0.144018 11 6 0 -0.881536 -1.592031 0.276918 12 6 0 -1.347364 0.810983 0.992421 13 6 0 -2.997374 -0.431831 -0.467399 14 6 0 -0.813205 -2.562865 -0.906263 15 6 0 0.483075 -1.423706 0.893562 16 6 0 -3.942581 -0.781232 0.494738 17 6 0 -3.470303 -0.266391 -1.769015 18 6 0 2.649746 -0.992330 1.080795 19 6 0 -5.287164 -0.959136 0.221152 20 6 0 -4.810810 -0.435666 -2.096722 21 6 0 -3.181702 2.524943 1.303446 22 6 0 2.404300 -1.311030 2.387676 23 6 0 -5.698470 -0.778929 -1.090304 24 6 0 3.943168 -0.575757 0.505413 25 6 0 -2.782882 3.642526 -0.414511 26 6 0 5.141580 -0.713889 1.215430 27 6 0 3.975190 -0.026340 -0.781582 28 6 0 6.343824 -0.303435 0.662348 29 6 0 5.172833 0.385504 -1.344693 30 6 0 6.363307 0.250328 -0.622630 31 6 0 7.607181 0.675740 -1.200173 32 1 0 -1.539501 -2.010872 1.044074 33 1 0 -0.290357 1.069788 1.080986 34 1 0 -1.705057 0.422700 1.945150 35 1 0 -0.146059 -2.170421 -1.674252 36 1 0 -1.805624 -2.709185 -1.339328 37 1 0 -0.434419 -3.531900 -0.572787 38 1 0 -0.993024 1.173830 -1.371663 39 1 0 -2.753562 -0.004730 -2.537700 40 1 0 -5.985367 -1.226490 1.003818 41 1 0 -5.166822 -0.304906 -3.111227 42 1 0 -3.589848 2.111594 2.214413 43 1 0 3.087496 -1.315976 3.223801 44 1 0 -2.853499 4.391740 -1.189476 45 1 0 5.144363 -1.157734 2.205081 46 1 0 3.046736 0.073171 -1.331547 47 1 0 7.268790 -0.414781 1.216667 48 1 0 5.191354 0.812891 -2.340866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441129 0.000000 3 F 8.740250 4.676585 0.000000 4 O 4.606234 4.266449 6.290065 0.000000 5 N 5.064218 3.476603 6.088342 2.960448 0.000000 6 N 2.560557 5.322822 8.700326 3.096348 4.793330 7 N 5.959160 4.617096 6.404844 2.831953 1.352904 8 N 7.145762 4.666875 5.975235 4.777041 2.188951 9 N 9.352726 12.792195 15.732410 9.468421 11.012953 10 C 3.850626 2.894864 5.668502 1.404520 2.467364 11 C 2.837049 3.126257 6.367303 2.390660 3.829336 12 C 3.656263 2.929385 6.373150 2.405145 1.448424 13 C 5.007400 2.370957 4.132678 2.418574 2.855251 14 C 3.925576 4.156378 6.407270 2.810194 5.017720 15 C 1.747184 4.154108 7.831118 3.018333 4.303528 16 C 5.225508 1.354072 3.587093 3.732833 3.355526 17 C 6.241867 3.614563 3.609674 2.744540 3.629655 18 C 2.536186 6.237516 9.954124 4.363761 5.632706 19 C 6.530939 2.334156 2.342795 4.862822 4.386415 20 C 7.387505 4.108576 2.353183 4.131901 4.601747 21 C 5.927735 3.531214 5.813436 4.191329 1.341984 22 C 1.717086 5.994488 10.133608 5.113829 5.846528 23 C 7.486015 3.589340 1.339051 4.988951 4.895539 24 C 3.984186 7.608533 11.105661 5.143467 6.575845 25 C 7.091267 5.150899 6.302566 4.039189 2.087818 26 C 4.712212 8.711649 12.413317 6.524683 7.753833 27 C 4.967137 8.001397 11.024538 4.821971 6.575640 28 C 6.085798 9.976398 13.509508 7.435462 8.754302 29 C 6.286283 9.360176 12.239955 5.990113 7.726139 30 C 6.763716 10.269477 13.432753 7.207910 8.743632 31 C 8.195606 11.661088 14.692525 8.434413 9.979363 32 H 2.780067 2.385501 6.064979 3.302414 4.078472 33 H 3.339716 3.898901 7.421390 2.560748 2.075090 34 H 3.322088 2.307347 6.397356 3.349850 2.059537 35 H 4.385167 4.997574 6.963306 2.516106 5.191641 36 H 4.794239 3.979461 5.480742 3.095361 5.152747 37 H 3.836565 4.676231 7.098093 3.839070 5.928339 38 H 5.209707 4.580998 6.364589 0.972290 2.492699 39 H 6.446263 4.490478 4.494807 2.323303 3.870446 40 H 6.937731 2.571415 2.606654 5.834598 5.070318 41 H 8.340395 5.191426 2.595570 4.751844 5.414034 42 H 5.801087 3.097587 5.820384 4.844236 2.129020 43 H 2.454605 6.801165 11.090877 6.153100 6.660112 44 H 8.040575 6.154545 6.757771 4.641768 3.128501 45 H 4.447793 8.705699 12.659870 7.039010 8.048815 46 H 4.889550 7.363874 10.092887 3.864692 5.861576 47 H 6.789966 10.845340 14.507989 8.483654 9.690498 48 H 7.106672 9.822400 12.349233 6.127862 7.988528 6 7 8 9 10 6 N 0.000000 7 N 5.121827 0.000000 8 N 6.964991 2.256123 0.000000 9 N 7.608762 10.655567 12.722097 0.000000 10 C 3.195938 2.982551 4.421965 10.311366 0.000000 11 C 2.488346 4.473784 5.861453 10.036088 1.558918 12 C 3.528851 2.427909 3.602810 10.310146 1.548844 13 C 4.646950 3.363335 4.198175 11.761085 1.535929 14 C 3.029308 5.405041 6.924165 10.111765 2.552271 15 C 1.295592 4.928668 6.478725 8.865629 2.544697 16 C 5.504946 4.192121 4.362518 12.865862 2.575323 17 C 5.470295 3.664823 4.528351 12.151167 2.546785 18 C 1.378550 6.013130 7.780660 6.865788 4.402718 19 C 6.837847 5.089879 4.836127 14.165644 3.864745 20 C 6.809667 4.652820 4.986160 13.508537 3.841015 21 C 6.030341 2.199810 1.321419 12.254583 3.531822 22 C 2.312847 6.490414 7.962287 7.771457 4.785386 23 C 7.377154 5.258690 5.110360 14.434675 4.329456 24 C 2.455484 6.716014 8.641036 5.390404 5.502326 25 C 6.431198 1.322214 1.354708 11.759744 4.084256 26 C 3.734877 7.945912 9.785761 4.831994 6.806068 27 C 2.833234 6.435818 8.537450 4.834920 5.525499 28 C 4.871063 8.785966 10.706658 3.509048 7.895135 29 C 4.216234 7.442560 9.574860 3.511965 6.817241 30 C 5.065677 8.563242 10.612125 2.595417 7.902047 31 C 6.467323 9.690581 11.755333 1.159536 9.222285 32 H 3.326908 4.964707 5.975096 10.935290 2.142044 33 H 2.936193 2.715475 4.201360 9.316619 2.161851 34 H 3.957999 3.303871 3.918314 10.946984 2.197091 35 H 2.795674 5.325158 7.103160 9.321100 2.823307 36 H 4.062461 5.509116 6.830716 11.069802 2.769265 37 H 3.273211 6.411138 7.882505 10.185790 3.500099 38 H 3.756158 2.001385 4.092854 9.610927 1.934247 39 H 5.236998 3.572339 4.858630 11.445108 2.706875 40 H 7.574282 5.905865 5.351436 15.008564 4.727034 41 H 7.550156 5.245235 5.600196 13.917832 4.710084 42 H 6.351582 3.227484 2.150391 12.850432 3.920029 43 H 3.354874 7.336251 8.706438 7.738189 5.801565 44 H 7.157124 2.100975 2.148625 11.960753 4.924220 45 H 4.091584 8.405141 10.096519 5.634336 7.117401 46 H 2.458050 5.626437 7.795263 5.655192 4.718285 47 H 5.835745 9.765835 11.626178 3.488181 8.885235 48 H 4.848422 7.527621 9.715974 3.493029 7.128457 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529466 0.000000 14 C 1.532026 3.908091 3.082937 0.000000 15 C 1.506900 2.890349 3.866466 2.493470 0.000000 16 C 3.174089 3.085124 1.393271 3.863938 4.489796 17 C 3.555963 3.645975 1.394717 3.616393 4.904884 18 C 3.670942 4.385959 5.882264 4.290339 2.217116 19 C 4.451205 4.387505 2.448528 4.884600 5.827831 20 C 4.733977 4.805455 2.437880 4.682202 6.159809 21 C 4.826386 2.529663 3.451432 6.031449 5.402817 22 C 3.915479 4.530415 6.172725 4.771736 2.436427 23 C 5.072798 5.079143 2.793636 5.204047 6.524030 24 C 4.935868 5.490897 7.009865 5.344577 3.583562 25 C 5.611931 3.472435 4.080342 6.529036 6.168001 26 C 6.158723 6.669435 8.315892 6.586331 4.723252 27 C 5.211487 5.672546 6.991408 5.420169 4.117475 28 C 7.349481 7.778512 9.410144 7.667374 5.971335 29 C 6.572339 6.939459 8.257722 6.687133 5.502440 30 C 7.529357 7.897921 9.386788 7.713418 6.299075 31 C 8.909708 9.220066 10.687388 9.026508 7.716494 32 H 1.094018 2.828861 2.627416 2.153141 2.111453 33 H 2.842762 1.091827 3.461257 4.173571 2.617410 34 H 2.742321 1.089220 2.867177 4.223689 3.050078 35 H 2.163914 4.176487 3.550942 1.090368 2.747191 36 H 2.171226 4.247192 2.714198 1.092635 3.446215 37 H 2.164487 4.705739 4.023714 1.092572 2.726987 38 H 3.221837 2.417873 2.722731 3.769856 3.749307 39 H 3.734445 3.886455 2.127911 3.601475 4.925735 40 H 5.168278 5.065817 3.424042 5.673232 6.472387 41 H 5.612476 5.716064 3.422344 5.377194 7.015082 42 H 4.980530 2.865936 3.743281 6.268885 5.552630 43 H 4.951115 5.401017 7.171632 5.816152 3.496373 44 H 6.468729 4.455439 4.879440 7.253243 7.020768 45 H 6.341758 6.891220 8.599824 6.866402 4.849580 46 H 4.559756 5.025266 6.126422 4.693473 3.710000 47 H 8.288357 8.705796 10.403389 8.627847 6.867914 48 H 7.036792 7.339321 8.492025 7.036231 6.134475 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621692 6.789949 0.000000 19 C 1.383619 2.782380 7.983397 0.000000 20 C 2.754796 1.390326 8.128124 2.423525 0.000000 21 C 3.487655 4.161112 6.813705 4.212260 4.793781 22 C 6.644306 7.271885 1.367388 7.998517 8.540135 23 C 2.365483 2.384968 8.628553 1.386205 1.385152 24 C 7.888433 7.760688 1.475648 9.242662 9.133612 25 C 4.662753 4.193669 7.295977 5.277385 4.855304 26 C 9.112954 9.125333 2.510955 10.478904 10.492752 27 C 8.055430 7.514520 2.481610 9.363054 8.893309 28 C 10.298860 10.110885 3.780990 11.657808 11.491555 29 C 9.372062 8.678065 3.761301 10.661682 10.045546 30 C 10.417483 9.913681 4.270408 11.743433 11.291786 31 C 11.764034 11.132018 5.706263 13.075056 12.499821 32 H 2.754738 3.832059 4.311446 3.978483 4.800765 33 H 4.136266 4.474364 3.591175 5.461128 5.727016 34 H 2.925690 4.169648 4.659799 4.208697 5.169064 35 H 4.587804 3.832089 4.098135 5.611659 4.994773 36 H 3.412827 2.987144 5.353028 4.197486 3.843654 37 H 4.583992 4.616394 4.323867 5.549647 5.573315 38 H 4.000701 2.892929 4.896588 5.052350 4.206148 39 H 3.348492 1.083079 6.577583 3.865397 2.147659 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837790 2.163606 8.896310 3.398124 1.083080 42 H 3.383806 4.640776 7.060592 4.035264 5.154140 43 H 7.560140 8.308704 2.211073 8.903828 9.563793 44 H 5.548181 4.734395 8.026708 6.045202 5.287533 45 H 9.254166 9.528925 2.741258 10.620366 10.868872 46 H 7.274330 6.540525 2.666887 8.539930 7.911096 47 H 11.240565 11.147395 4.656994 12.607115 12.525802 48 H 9.695909 8.747352 4.628862 10.931759 10.082748 21 22 23 24 25 21 C 0.000000 22 C 6.862482 0.000000 23 C 4.793717 8.833706 0.000000 24 C 7.811208 2.540010 9.774905 0.000000 25 C 2.087924 7.700443 5.339158 7.992491 0.000000 26 C 8.931675 3.037011 11.082749 1.399785 9.188697 27 C 7.878927 3.763285 9.707801 1.399729 7.698497 28 C 9.957228 4.417222 12.178454 2.421144 10.001350 29 C 9.021535 4.947077 10.936446 2.420535 8.646781 30 C 9.999542 5.212821 12.114642 2.794990 9.757206 31 C 11.228876 6.624944 13.385383 4.230870 10.833858 32 H 4.830913 4.224762 4.834282 5.692923 5.969454 33 H 3.244509 3.825821 6.113913 4.578410 3.881774 34 H 2.647960 4.482015 5.158027 5.913730 4.134851 35 H 6.334686 4.872590 5.753826 4.900578 6.506161 36 H 6.022785 5.793864 4.352258 6.403373 6.492653 37 H 6.910366 4.664218 5.962961 5.391156 7.550676 38 H 3.711069 5.643489 5.102318 5.563314 3.195965 39 H 4.619194 7.250468 3.371472 7.377858 4.220339 40 H 4.692927 8.503454 2.160548 9.962312 5.997907 41 H 5.606967 9.411275 2.142773 9.805374 5.342065 42 H 1.080417 6.904650 4.870581 8.178561 3.147410 43 H 7.598899 1.079762 9.802709 2.944441 8.502081 44 H 3.131662 8.541782 5.902500 8.587395 1.080221 45 H 9.148684 2.750416 11.338875 2.161120 9.630471 46 H 7.193595 4.020118 8.789931 2.144556 6.896788 47 H 10.856440 5.083088 13.175908 3.404638 10.961687 48 H 9.290867 5.885390 11.076374 3.404059 8.677909 26 27 28 29 30 26 C 0.000000 27 C 2.412726 0.000000 28 C 1.385555 2.787856 0.000000 29 C 2.786372 1.386022 2.423648 0.000000 30 C 2.408484 2.409338 1.399357 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807964 6.138665 8.075139 7.516931 8.387210 33 H 5.718874 4.781794 6.787736 6.016528 6.917013 34 H 6.978593 6.316796 8.182746 7.624291 8.468866 35 H 6.199264 4.730606 7.145902 5.910327 7.024085 36 H 7.666267 6.397386 8.729711 7.633871 8.718016 37 H 6.498514 5.637127 7.608753 6.883543 7.779255 38 H 6.920253 5.145071 7.755569 6.216106 7.451812 39 H 8.770528 6.954173 9.648418 8.025166 9.319326 40 H 11.140758 10.190226 12.368411 11.516052 12.542570 41 H 11.187063 9.438285 12.113416 10.512172 11.808694 42 H 9.231422 8.412880 10.340170 9.614114 10.515627 43 H 2.935188 4.300495 4.264969 5.302339 5.289544 44 H 9.786333 8.143513 10.491171 8.971958 10.120381 45 H 1.084627 3.401055 2.132735 3.870825 3.385914 46 H 3.390417 1.083694 3.871465 2.148957 3.396114 47 H 2.148136 3.871909 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404947 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793688 0.000000 33 H 8.229828 3.324483 0.000000 34 H 9.832337 2.600311 1.779572 0.000000 35 H 8.272733 3.058829 4.255715 4.717501 0.000000 36 H 10.003898 2.497813 4.736517 4.539451 1.776682 37 H 9.097537 2.479712 4.891958 4.857302 1.774824 38 H 8.616323 4.034446 2.553440 3.474541 3.463079 39 H 10.468859 4.281081 4.507422 4.623635 3.497832 40 H 13.900842 4.514709 6.141008 4.682627 6.493118 41 H 12.953336 5.773587 6.576042 6.170913 5.545548 42 H 11.793834 4.750615 3.640969 2.545055 6.731793 43 H 6.630689 5.161704 4.657619 5.256091 5.931009 44 H 11.101107 6.907154 4.770750 5.186336 7.115278 45 H 4.585069 6.837384 5.980103 7.034194 6.638021 46 H 4.601957 5.569594 4.236715 5.782598 3.917280 47 H 2.672987 8.953395 7.704743 9.042233 8.149826 48 H 2.675109 8.045861 6.467166 8.129125 6.150813 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967262 4.805636 0.000000 39 H 3.106245 4.656203 2.418292 0.000000 40 H 5.015872 6.213986 6.027266 4.947688 0.000000 41 H 4.496424 6.265205 4.757449 2.498572 4.295687 42 H 6.249195 7.040897 4.525797 5.268850 4.283323 43 H 6.834164 5.632787 6.630842 8.308562 9.340941 44 H 7.179389 8.307606 3.721492 4.599635 6.795855 45 H 7.954380 6.669035 7.476417 9.284429 11.194582 46 H 5.593475 5.068598 4.187209 5.924890 9.419232 47 H 9.702700 8.500471 8.802312 10.710319 13.280695 48 H 7.897202 7.324796 6.270260 7.989302 11.843356 41 42 43 44 45 41 H 0.000000 42 H 6.057124 0.000000 43 H 10.454118 7.573243 0.000000 44 H 5.577012 4.162659 9.346146 0.000000 45 H 11.632325 9.326041 2.300769 10.309485 0.000000 46 H 8.412653 7.795719 4.762624 7.313207 4.292192 47 H 13.167656 11.193216 4.724824 11.460929 2.458075 48 H 10.446757 9.977310 6.318530 8.879951 4.954918 46 47 48 46 H 0.000000 47 H 4.955525 0.000000 48 H 2.483002 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832805 0.0629474 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0766317673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0344482891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000002 -0.000004 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 3353 2478. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 -0.000001123 -0.000001392 2 9 -0.000000161 -0.000001017 -0.000000672 3 9 -0.000000158 0.000000713 -0.000000319 4 8 0.000000039 0.000000946 -0.000000195 5 7 0.000000429 -0.000000222 0.000001911 6 7 0.000000585 -0.000000173 -0.000000578 7 7 -0.000000451 0.000000078 0.000000946 8 7 -0.000000007 -0.000000956 0.000001207 9 7 0.000000057 0.000001013 0.000000600 10 6 -0.000000178 -0.000000453 0.000000542 11 6 -0.000000274 0.000000077 -0.000000947 12 6 -0.000000276 -0.000000402 0.000000563 13 6 0.000000119 0.000000367 -0.000001036 14 6 -0.000000007 0.000000178 -0.000001515 15 6 0.000000018 -0.000001122 -0.000000025 16 6 -0.000000259 -0.000000545 0.000000445 17 6 0.000000154 0.000000901 0.000000155 18 6 -0.000000583 -0.000000174 -0.000000667 19 6 0.000000270 -0.000000080 -0.000000243 20 6 -0.000000354 0.000001064 -0.000000016 21 6 0.000000248 -0.000001187 0.000001966 22 6 0.000000573 -0.000001714 -0.000000452 23 6 0.000000329 0.000000714 -0.000000732 24 6 0.000000107 -0.000000253 -0.000000340 25 6 0.000000118 0.000001270 0.000002401 26 6 0.000000236 -0.000000793 -0.000000373 27 6 -0.000000135 0.000000570 -0.000000105 28 6 -0.000000150 -0.000000486 0.000000119 29 6 -0.000000039 0.000000690 0.000000304 30 6 0.000000130 0.000000493 0.000000028 31 6 -0.000000148 0.000000505 0.000000119 32 1 0.000000181 -0.000000631 -0.000001055 33 1 -0.000000080 -0.000000546 0.000000544 34 1 0.000000067 -0.000001029 0.000000336 35 1 0.000000002 0.000000933 -0.000001003 36 1 -0.000000069 0.000000795 -0.000001414 37 1 -0.000000100 0.000000339 -0.000001799 38 1 -0.000000188 0.000000752 0.000000631 39 1 0.000000173 0.000001402 0.000000142 40 1 -0.000000037 -0.000000562 -0.000000532 41 1 -0.000000021 0.000001670 -0.000000036 42 1 -0.000000008 -0.000001040 0.000001410 43 1 0.000000075 -0.000001691 -0.000000814 44 1 0.000000016 0.000000607 0.000002402 45 1 -0.000000067 -0.000001291 -0.000000699 46 1 0.000000048 0.000000717 0.000000093 47 1 0.000000057 -0.000000670 -0.000000298 48 1 -0.000000042 0.000001364 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000651 RMS 0.000000173 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 25 26 34 64 72 83 85 88 124 DE= 5.73D-11 DEPred=-5.72D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00235 0.00256 0.00286 0.00403 0.00478 Eigenvalues --- 0.00591 0.01057 0.01199 0.01503 0.01600 Eigenvalues --- 0.01704 0.01834 0.01929 0.01986 0.02099 Eigenvalues --- 0.02149 0.02164 0.02172 0.02180 0.02189 Eigenvalues --- 0.02206 0.02211 0.02222 0.02242 0.02273 Eigenvalues --- 0.02277 0.02284 0.02339 0.02409 0.02472 Eigenvalues --- 0.02521 0.02978 0.03320 0.03873 0.04753 Eigenvalues --- 0.04852 0.05086 0.05343 0.05593 0.05685 Eigenvalues --- 0.05702 0.05870 0.06454 0.06754 0.07647 Eigenvalues --- 0.08020 0.08277 0.08968 0.09291 0.12265 Eigenvalues --- 0.13340 0.14301 0.15261 0.15647 0.15678 Eigenvalues --- 0.15909 0.15956 0.15981 0.15991 0.16004 Eigenvalues --- 0.16016 0.16039 0.16102 0.16459 0.16787 Eigenvalues --- 0.17485 0.18891 0.20525 0.21397 0.21918 Eigenvalues --- 0.22456 0.22760 0.22856 0.23434 0.23828 Eigenvalues --- 0.24157 0.24215 0.24547 0.24871 0.25255 Eigenvalues --- 0.25557 0.25903 0.26387 0.27040 0.27226 Eigenvalues --- 0.28306 0.29084 0.29777 0.31353 0.31477 Eigenvalues --- 0.32375 0.32999 0.33545 0.34010 0.34360 Eigenvalues --- 0.34526 0.34616 0.34825 0.34856 0.35182 Eigenvalues --- 0.35316 0.35436 0.35498 0.35535 0.35643 Eigenvalues --- 0.35661 0.35727 0.35969 0.36244 0.36359 Eigenvalues --- 0.37101 0.38242 0.41621 0.41867 0.42417 Eigenvalues --- 0.43050 0.43612 0.44196 0.45869 0.46263 Eigenvalues --- 0.46662 0.46772 0.47436 0.47523 0.47884 Eigenvalues --- 0.48463 0.49002 0.49600 0.50261 0.51471 Eigenvalues --- 0.52716 0.53480 0.55092 0.56193 0.60812 Eigenvalues --- 0.62619 0.64467 1.27493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.30806043D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40196 0.59804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 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-0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 0.00001 0.00000 0.00001 -3.12965 D102 0.02637 0.00000 0.00001 0.00000 0.00001 0.02638 D103 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D104 -3.11710 0.00000 0.00001 0.00000 0.00001 -3.11710 D105 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D106 -0.00902 -0.00000 -0.00000 -0.00000 -0.00001 -0.00902 D107 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 -0.00000 -0.00000 -0.00000 -0.00000 3.12248 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 0.00000 0.00000 -0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.180870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719686 2.594770 2 9 0 -3.548510 -0.954862 1.778519 3 9 0 -6.994527 -0.945082 -1.383017 4 8 0 -0.814691 0.222603 -1.278015 5 7 0 -2.097963 2.014385 0.698595 6 7 0 1.549815 -1.063087 0.252815 7 7 0 -1.832690 2.723080 -0.422892 8 7 0 -3.638145 3.568443 0.633411 9 7 0 8.612158 1.019657 -1.665198 10 6 0 -1.509665 -0.228781 -0.144021 11 6 0 -0.881542 -1.592045 0.276927 12 6 0 -1.347345 0.810982 0.992406 13 6 0 -2.997373 -0.431836 -0.467395 14 6 0 -0.813223 -2.562892 -0.906244 15 6 0 0.483073 -1.423727 0.893566 16 6 0 -3.942581 -0.781215 0.494750 17 6 0 -3.470302 -0.266408 -1.769012 18 6 0 2.649743 -0.992348 1.080794 19 6 0 -5.287165 -0.959108 0.221168 20 6 0 -4.810812 -0.435673 -2.096714 21 6 0 -3.181671 2.524956 1.303422 22 6 0 2.404306 -1.311065 2.387671 23 6 0 -5.698473 -0.778913 -1.090290 24 6 0 3.943162 -0.575760 0.505413 25 6 0 -2.782862 3.642511 -0.414558 26 6 0 5.141582 -0.713946 1.215406 27 6 0 3.975171 -0.026271 -0.781551 28 6 0 6.343822 -0.303472 0.662331 29 6 0 5.172810 0.385593 -1.344655 30 6 0 6.363292 0.250365 -0.622615 31 6 0 7.607162 0.675800 -1.200151 32 1 0 -1.539507 -2.010873 1.044090 33 1 0 -0.290336 1.069779 1.080960 34 1 0 -1.705035 0.422713 1.945142 35 1 0 -0.146064 -2.170470 -1.674231 36 1 0 -1.805643 -2.709196 -1.339314 37 1 0 -0.434461 -3.531932 -0.572754 38 1 0 -0.993024 1.173797 -1.371689 39 1 0 -2.753559 -0.004764 -2.537701 40 1 0 -5.985371 -1.226444 1.003839 41 1 0 -5.166825 -0.304922 -3.111220 42 1 0 -3.589809 2.111627 2.214401 43 1 0 3.087506 -1.316014 3.223793 44 1 0 -2.853485 4.391711 -1.189535 45 1 0 5.144373 -1.157852 2.205030 46 1 0 3.046710 0.073278 -1.331498 47 1 0 7.268795 -0.414858 1.216630 48 1 0 5.191322 0.813036 -2.340804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606247 4.266449 6.290062 0.000000 5 N 5.064244 3.476601 6.088340 2.960449 0.000000 6 N 2.560556 5.322819 8.700324 3.096341 4.793312 7 N 5.959189 4.617088 6.404827 2.831950 1.352905 8 N 7.145789 4.666862 5.975214 4.777038 2.188951 9 N 9.352722 12.792176 15.732401 9.468405 11.012888 10 C 3.850637 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126260 6.367304 2.390661 3.829337 12 C 3.656287 2.929386 6.373151 2.405145 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855253 14 C 3.925565 4.156381 6.407272 2.810195 5.017722 15 C 1.747183 4.154111 7.831120 3.018337 4.303531 16 C 5.225517 1.354072 3.587092 3.732832 3.355525 17 C 6.241873 3.614563 3.609674 2.744536 3.629658 18 C 2.536185 6.237513 9.954122 4.363759 5.632694 19 C 6.530947 2.334156 2.342795 4.862820 4.386412 20 C 7.387510 4.108576 2.353183 4.131898 4.601748 21 C 5.927759 3.531207 5.813432 4.191330 1.341984 22 C 1.717087 5.994494 10.133612 5.113838 5.846540 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984185 7.608525 11.105656 5.143458 6.575816 25 C 7.091297 5.150887 6.302542 4.039187 2.087819 26 C 4.712210 8.711650 12.413314 6.524681 7.753831 27 C 4.967135 8.001375 11.024529 4.821949 6.575566 28 C 6.085796 9.976393 13.509503 7.435457 8.754286 29 C 6.286280 9.360152 12.239945 5.990090 7.726058 30 C 6.763713 10.269461 13.432744 7.207896 8.743580 31 C 8.195602 11.661070 14.692515 8.434397 9.979303 32 H 2.780064 2.385506 6.064981 3.302415 4.078473 33 H 3.339747 3.898904 7.421389 2.560746 2.075090 34 H 3.322110 2.307352 6.397361 3.349850 2.059537 35 H 4.385149 4.997583 6.963320 2.516117 5.191650 36 H 4.794234 3.979467 5.480741 3.095349 5.152742 37 H 3.836549 4.676225 7.098083 3.839075 5.928339 38 H 5.209729 4.580995 6.364575 0.972290 2.492700 39 H 6.446265 4.490478 4.494808 2.323298 3.870450 40 H 6.937741 2.571416 2.606653 5.834597 5.070315 41 H 8.340399 5.191427 2.595570 4.751840 5.414036 42 H 5.801109 3.097588 5.820394 4.844240 2.129021 43 H 2.454607 6.801173 11.090882 6.153110 6.660125 44 H 8.040605 6.154531 6.757737 4.641764 3.128502 45 H 4.447791 8.705707 12.659867 7.039013 8.048843 46 H 4.889547 7.363844 10.092876 3.864657 5.861470 47 H 6.789965 10.845341 14.507986 8.483653 9.690497 48 H 7.106669 9.822370 12.349220 6.127832 7.988420 6 7 8 9 10 6 N 0.000000 7 N 5.121814 0.000000 8 N 6.964974 2.256122 0.000000 9 N 7.608764 10.655507 12.722022 0.000000 10 C 3.195929 2.982548 4.421961 10.311347 0.000000 11 C 2.488347 4.473782 5.861449 10.036093 1.558918 12 C 3.528834 2.427909 3.602809 10.310098 1.548844 13 C 4.646945 3.363326 4.198166 11.761070 1.535929 14 C 3.029320 5.405038 6.924160 10.111800 2.552272 15 C 1.295592 4.928673 6.478725 8.865631 2.544698 16 C 5.504942 4.192110 4.362503 12.865846 2.575323 17 C 5.470288 3.664812 4.528343 12.151156 2.546784 18 C 1.378549 6.013126 7.780650 6.865787 4.402713 19 C 6.837844 5.089865 4.836107 14.165630 3.864745 20 C 6.809663 4.652807 4.986148 13.508528 3.841014 21 C 6.030322 2.199810 1.321419 12.254511 3.531821 22 C 2.312847 6.490433 7.962302 7.771451 4.785391 23 C 7.377151 5.258674 5.110342 14.434664 4.329455 24 C 2.455484 6.715992 8.641008 5.390403 5.502315 25 C 6.431184 1.322215 1.354708 11.759675 4.084253 26 C 3.734873 7.945920 9.785765 4.831993 6.806065 27 C 2.833240 6.435745 8.537369 4.834920 5.525475 28 C 4.871061 8.785959 10.706645 3.509047 7.895128 29 C 4.216240 7.442480 9.574770 3.511966 6.817217 30 C 5.065679 8.563196 10.612068 2.595417 7.902030 31 C 6.467325 9.690525 11.755265 1.159536 9.222267 32 H 3.326909 4.964705 5.975091 10.935295 2.142043 33 H 2.936171 2.715479 4.201362 9.316561 2.161851 34 H 3.957981 3.303872 3.918313 10.946934 2.197092 35 H 2.795676 5.325165 7.103166 9.321129 2.823315 36 H 4.062467 5.509100 6.830700 11.069829 2.769258 37 H 3.273241 6.411137 7.882497 10.185859 3.500098 38 H 3.756154 2.001382 4.092850 9.610902 1.934247 39 H 5.236989 3.572331 4.858627 11.445096 2.706873 40 H 7.574282 5.905850 5.351414 15.008550 4.727035 41 H 7.550151 5.245222 5.600185 13.917825 4.710083 42 H 6.351564 3.227485 2.150391 12.850358 3.920033 43 H 3.354874 7.336274 8.706456 7.738177 5.801571 44 H 7.157111 2.100975 2.148626 11.960685 4.924215 45 H 4.091574 8.405178 10.096558 5.634336 7.117404 46 H 2.458062 5.626327 7.795148 5.655193 4.718251 47 H 5.835742 9.765844 11.626185 3.488179 8.885232 48 H 4.848430 7.527509 9.715849 3.493030 7.128426 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863940 4.489799 17 C 3.555961 3.645976 1.394717 3.616390 4.904884 18 C 3.670942 4.385947 5.882260 4.290346 2.217115 19 C 4.451207 4.387506 2.448527 4.884602 5.827834 20 C 4.733977 4.805457 2.437880 4.682201 6.159809 21 C 4.826384 2.529662 3.451432 6.031448 5.402817 22 C 3.915480 4.530424 6.172729 4.771734 2.436427 23 C 5.072799 5.079143 2.793636 5.204048 6.524031 24 C 4.935869 5.490872 7.009857 5.344592 3.583562 25 C 5.611929 3.472436 4.080332 6.529032 6.168005 26 C 6.158719 6.669432 8.315888 6.586328 4.723248 27 C 5.211494 5.672485 6.991390 5.420213 4.117480 28 C 7.349479 7.778497 9.410138 7.667380 5.971333 29 C 6.572347 6.939397 8.257703 6.687179 5.502444 30 C 7.529360 7.897880 9.386775 7.713445 6.299076 31 C 8.909712 9.220020 10.687373 9.026539 7.716495 32 H 1.094018 2.828862 2.627416 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173571 2.617413 34 H 2.742322 1.089221 2.867181 4.223691 3.050077 35 H 2.163913 4.176492 3.550953 1.090368 2.747184 36 H 2.171226 4.247188 2.714191 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417875 2.722723 3.769856 3.749316 39 H 3.734440 3.886455 2.127910 3.601469 4.925732 40 H 5.168282 5.065819 3.424042 5.673237 6.472391 41 H 5.612475 5.716065 3.422344 5.377192 7.015082 42 H 4.980532 2.865937 3.743289 6.268890 5.552630 43 H 4.951116 5.401028 7.171638 5.816150 3.496374 44 H 6.468725 4.455439 4.879425 7.253236 7.020772 45 H 6.341747 6.891239 8.599825 6.866376 4.849571 46 H 4.559768 5.025182 6.126398 4.693540 3.710009 47 H 8.288353 8.705793 10.403386 8.627843 6.867911 48 H 7.036803 7.339241 8.492001 7.036293 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621689 6.789944 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487650 4.161115 6.813691 4.212254 4.793783 22 C 6.644311 7.271887 1.367388 7.998521 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888426 7.760680 1.475648 9.242656 9.133606 25 C 4.662739 4.193658 7.295971 5.277364 4.855287 26 C 9.112952 9.125327 2.510954 10.478902 10.492747 27 C 8.055412 7.514507 2.481610 9.363039 8.893299 28 C 10.298855 10.110878 3.780989 11.657803 11.491549 29 C 9.372043 8.678051 3.761301 10.661665 10.045535 30 C 10.417470 9.913670 4.270408 11.743422 11.291777 31 C 11.764019 11.132006 5.706262 13.075043 12.499811 32 H 2.754741 3.832058 4.311445 3.978486 4.800765 33 H 4.136268 4.474362 3.591161 5.461129 5.727015 34 H 2.925695 4.169652 4.659784 4.208702 5.169070 35 H 4.587815 3.832101 4.098130 5.611672 4.994787 36 H 3.412830 2.987130 5.353032 4.197489 3.843645 37 H 4.583985 4.616385 4.323890 5.549638 5.573305 38 H 4.000694 2.892917 4.896592 5.052339 4.206134 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383812 4.640788 7.060577 4.035271 5.154153 43 H 7.560146 8.308707 2.211073 8.903834 9.563798 44 H 5.548162 4.734377 8.026706 6.045175 5.287507 45 H 9.254169 9.528920 2.741254 10.620367 10.868867 46 H 7.274306 6.540508 2.666888 8.539910 7.911083 47 H 11.240564 11.147390 4.656993 12.607113 12.525797 48 H 9.695885 8.747335 4.628862 10.931738 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862492 0.000000 23 C 4.793715 8.833709 0.000000 24 C 7.811178 2.540009 9.774899 0.000000 25 C 2.087925 7.700462 5.339137 7.992469 0.000000 26 C 8.931673 3.037011 11.082745 1.399785 9.188706 27 C 7.878849 3.763280 9.707789 1.399728 7.698419 28 C 9.957210 4.417220 12.178448 2.421144 10.001342 29 C 9.021449 4.947072 10.936433 2.420534 8.646694 30 C 9.999485 5.212817 12.114632 2.794989 9.757155 31 C 11.228810 6.624939 13.385371 4.230869 10.833796 32 H 4.830911 4.224761 4.834283 5.692924 5.969450 33 H 3.244510 3.825835 6.113912 4.578380 3.881779 34 H 2.647959 4.482020 5.158032 5.913703 4.134851 35 H 6.334695 4.872578 5.753839 4.900583 6.506169 36 H 6.022778 5.793864 4.352256 6.403383 6.492635 37 H 6.910362 4.664222 5.962951 5.391194 7.550672 38 H 3.711068 5.643508 5.102304 5.563308 3.195961 39 H 4.619198 7.250468 3.371472 7.377849 4.220333 40 H 4.692919 8.503460 2.160548 9.962308 5.997886 41 H 5.606970 9.411278 2.142773 9.805368 5.342049 42 H 1.080417 6.904655 4.870591 8.178529 3.147411 43 H 7.598911 1.079762 9.802714 2.944437 8.502105 44 H 3.131663 8.541805 5.902470 8.587376 1.080221 45 H 9.148715 2.750418 11.338873 2.161119 9.630513 46 H 7.193487 4.020113 8.789916 2.144556 6.896674 47 H 10.856440 5.083088 13.175904 3.404638 10.961698 48 H 9.290751 5.885384 11.076358 3.404059 8.677786 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807961 6.138671 8.075138 7.516937 8.387213 33 H 5.718872 4.781718 6.787719 6.016451 6.916963 34 H 6.978587 6.316738 8.182729 7.624230 8.468824 35 H 6.199247 4.730649 7.145896 5.910371 7.024105 36 H 7.666261 6.397420 8.729712 7.633907 8.718036 37 H 6.498525 5.637207 7.608779 6.883627 7.779312 38 H 6.920262 5.145035 7.755571 6.216068 7.451793 39 H 8.770519 6.954159 9.648408 8.025152 9.319314 40 H 11.140759 10.190212 12.368408 11.516036 12.542559 41 H 11.187057 9.438277 12.113409 10.512164 11.808687 42 H 9.231417 8.412803 10.340148 9.614030 10.515569 43 H 2.935189 4.300484 4.264965 5.302327 5.289535 44 H 9.786347 8.143436 10.491168 8.971870 10.120332 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229773 3.324486 0.000000 34 H 9.832290 2.600314 1.779572 0.000000 35 H 8.272757 3.058828 4.255715 4.717505 0.000000 36 H 10.003922 2.497819 4.736511 4.539452 1.776682 37 H 9.097600 2.479705 4.891962 4.857301 1.774825 38 H 8.616300 4.034446 2.553444 3.474544 3.463091 39 H 10.468846 4.281077 4.507418 4.623637 3.497841 40 H 13.900829 4.514715 6.141010 4.682633 6.493131 41 H 12.953329 5.773586 6.576041 6.170918 5.545561 42 H 11.793766 4.750618 3.640969 2.545055 6.731805 43 H 6.630678 5.161704 4.657635 5.256098 5.930996 44 H 11.101047 6.907148 4.770755 5.186336 7.115285 45 H 4.585070 6.837374 5.980129 7.034210 6.637980 46 H 4.601957 5.569604 4.236608 5.782521 3.917355 47 H 2.672986 8.953392 7.704740 9.042227 8.149809 48 H 2.675109 8.045870 6.467068 8.129048 6.150879 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967245 4.805640 0.000000 39 H 3.106224 4.656194 2.418280 0.000000 40 H 5.015879 6.213978 6.027256 4.947688 0.000000 41 H 4.496413 6.265195 4.757435 2.498573 4.295687 42 H 6.249198 7.040896 4.525799 5.268861 4.283328 43 H 6.834164 5.632789 6.630862 8.308564 9.340948 44 H 7.179365 8.307600 3.721487 4.599623 6.795827 45 H 7.954355 6.669013 7.476439 9.284419 11.194587 46 H 5.593527 5.068706 4.187148 5.924874 9.419212 47 H 9.702693 8.500482 8.802322 10.710311 13.280695 48 H 7.897254 7.324901 6.270204 7.989287 11.843335 41 42 43 44 45 41 H 0.000000 42 H 6.057138 0.000000 43 H 10.454122 7.573251 0.000000 44 H 5.576986 4.162660 9.346173 0.000000 45 H 11.632317 9.326067 2.300782 10.309532 0.000000 46 H 8.412645 7.795617 4.762612 7.313092 4.292191 47 H 13.167650 11.193211 4.724825 11.460946 2.458077 48 H 10.446749 9.977199 6.318516 8.879823 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775847677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0354012518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3087 1655. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 -0.000001389 -0.000000852 2 9 0.000000039 -0.000000967 -0.000000445 3 9 0.000000000 0.000000743 -0.000000368 4 8 -0.000000035 0.000000692 0.000000195 5 7 -0.000000063 -0.000000266 0.000001258 6 7 -0.000000060 -0.000000223 -0.000000612 7 7 0.000000077 0.000000170 0.000001468 8 7 -0.000000099 -0.000000509 0.000002145 9 7 -0.000000055 0.000000893 0.000000526 10 6 0.000000016 0.000000057 -0.000000052 11 6 -0.000000025 -0.000000179 -0.000000858 12 6 -0.000000034 -0.000000599 0.000000514 13 6 -0.000000001 0.000000240 -0.000000079 14 6 0.000000011 0.000000507 -0.000001362 15 6 0.000000071 -0.000000499 -0.000000749 16 6 -0.000000015 -0.000000308 -0.000000340 17 6 -0.000000010 0.000000959 -0.000000041 18 6 -0.000000048 -0.000000531 -0.000000537 19 6 0.000000035 -0.000000128 -0.000000402 20 6 -0.000000041 0.000001119 -0.000000144 21 6 -0.000000001 -0.000000702 0.000001505 22 6 0.000000051 -0.000001385 -0.000000595 23 6 -0.000000055 0.000000555 -0.000000257 24 6 0.000000070 -0.000000292 -0.000000256 25 6 0.000000063 0.000000213 0.000002106 26 6 0.000000020 -0.000000718 -0.000000381 27 6 -0.000000051 0.000000440 -0.000000030 28 6 -0.000000021 -0.000000404 -0.000000117 29 6 -0.000000013 0.000000757 0.000000172 30 6 -0.000000024 0.000000351 0.000000113 31 6 0.000000099 0.000000693 0.000000261 32 1 0.000000002 -0.000000608 -0.000001004 33 1 0.000000006 -0.000000597 0.000000628 34 1 0.000000046 -0.000001055 0.000000289 35 1 -0.000000032 0.000000886 -0.000001098 36 1 -0.000000009 0.000000719 -0.000001399 37 1 -0.000000004 0.000000293 -0.000001860 38 1 -0.000000010 0.000000733 0.000000699 39 1 -0.000000008 0.000001386 0.000000072 40 1 0.000000024 -0.000000572 -0.000000553 41 1 -0.000000042 0.000001687 -0.000000065 42 1 0.000000059 -0.000001182 0.000001189 43 1 0.000000040 -0.000001766 -0.000000707 44 1 -0.000000020 0.000000652 0.000002470 45 1 0.000000022 -0.000001183 -0.000000656 46 1 -0.000000034 0.000000704 0.000000046 47 1 0.000000029 -0.000000651 -0.000000250 48 1 -0.000000030 0.000001263 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002470 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000026 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 26 34 64 85 88 125 DE= -7.87D-11 DEPred=-9.18D-11 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00242 0.00253 0.00268 0.00406 0.00469 Eigenvalues --- 0.00577 0.01050 0.01177 0.01505 0.01610 Eigenvalues --- 0.01703 0.01832 0.01918 0.01983 0.02099 Eigenvalues --- 0.02149 0.02165 0.02176 0.02181 0.02190 Eigenvalues --- 0.02205 0.02212 0.02221 0.02242 0.02273 Eigenvalues --- 0.02276 0.02284 0.02342 0.02400 0.02471 Eigenvalues --- 0.02522 0.02980 0.03330 0.03874 0.04767 Eigenvalues --- 0.04856 0.05092 0.05332 0.05599 0.05684 Eigenvalues --- 0.05698 0.05822 0.06455 0.06759 0.07706 Eigenvalues --- 0.07959 0.08274 0.09021 0.09311 0.12243 Eigenvalues --- 0.13351 0.14243 0.15269 0.15642 0.15711 Eigenvalues --- 0.15915 0.15955 0.15980 0.15992 0.16005 Eigenvalues --- 0.16014 0.16040 0.16099 0.16450 0.16839 Eigenvalues --- 0.17491 0.18835 0.20461 0.21469 0.21920 Eigenvalues --- 0.22441 0.22749 0.22839 0.23424 0.23824 Eigenvalues --- 0.24160 0.24242 0.24544 0.24875 0.25231 Eigenvalues --- 0.25552 0.25899 0.26390 0.27097 0.27241 Eigenvalues --- 0.28339 0.28983 0.29781 0.31325 0.31667 Eigenvalues --- 0.32323 0.32984 0.33682 0.34045 0.34366 Eigenvalues --- 0.34526 0.34616 0.34801 0.34848 0.35279 Eigenvalues --- 0.35400 0.35458 0.35506 0.35533 0.35642 Eigenvalues --- 0.35666 0.35814 0.36064 0.36236 0.36381 Eigenvalues --- 0.36897 0.38299 0.41491 0.42146 0.42376 Eigenvalues --- 0.43038 0.43705 0.44203 0.45851 0.46252 Eigenvalues --- 0.46759 0.46955 0.47467 0.47587 0.47880 Eigenvalues --- 0.48555 0.49016 0.49658 0.50257 0.51446 Eigenvalues --- 0.52747 0.53468 0.55199 0.56165 0.60827 Eigenvalues --- 0.62988 0.64832 1.27471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.58875622D-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: 0.93468 0.06532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 -0.00000 0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 0.00000 1.87595 A21 1.93329 0.00000 -0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 -0.00000 0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 -0.00000 0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 -0.00000 0.00000 0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 -0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 A41 2.15912 0.00000 0.00000 -0.00000 0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 0.00000 -0.00000 0.00000 0.00000 2.00299 A46 2.07105 0.00000 -0.00000 0.00000 0.00000 2.07105 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 -0.00000 0.00000 0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 -0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 -0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 -0.00000 0.00000 1.92930 A55 2.14067 0.00000 -0.00000 0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 -0.00000 0.00000 -0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 -0.00000 0.00000 2.06903 A61 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 -0.00000 0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 0.00000 -0.00000 0.00000 2.10064 A71 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 -0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 -0.00000 -0.00000 0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 -0.00000 0.00000 0.00000 2.09085 A79 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A82 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D1 0.00690 0.00000 0.00000 -0.00000 0.00000 0.00690 D2 -3.13831 0.00000 -0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 0.00000 -0.00000 0.00000 0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82729 0.00000 0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74197 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 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.273564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719676 2.594771 2 9 0 -3.548509 -0.954863 1.778518 3 9 0 -6.994525 -0.945083 -1.383019 4 8 0 -0.814691 0.222608 -1.278014 5 7 0 -2.097967 2.014386 0.698599 6 7 0 1.549816 -1.063087 0.252814 7 7 0 -1.832697 2.723082 -0.422888 8 7 0 -3.638157 3.568436 0.633415 9 7 0 8.612164 1.019644 -1.665201 10 6 0 -1.509665 -0.228778 -0.144020 11 6 0 -0.881540 -1.592042 0.276926 12 6 0 -1.347347 0.810984 0.992408 13 6 0 -2.997372 -0.431834 -0.467396 14 6 0 -0.813221 -2.562888 -0.906246 15 6 0 0.483074 -1.423723 0.893565 16 6 0 -3.942580 -0.781216 0.494748 17 6 0 -3.470302 -0.266405 -1.769012 18 6 0 2.649745 -0.992345 1.080793 19 6 0 -5.287164 -0.959110 0.221166 20 6 0 -4.810812 -0.435671 -2.096715 21 6 0 -3.181678 2.524951 1.303426 22 6 0 2.404306 -1.311058 2.387672 23 6 0 -5.698472 -0.778913 -1.090291 24 6 0 3.943164 -0.575761 0.505413 25 6 0 -2.782874 3.642509 -0.414553 26 6 0 5.141583 -0.713943 1.215408 27 6 0 3.975175 -0.026279 -0.781554 28 6 0 6.343824 -0.303472 0.662333 29 6 0 5.172815 0.385582 -1.344659 30 6 0 6.363296 0.250358 -0.622617 31 6 0 7.607167 0.675790 -1.200153 32 1 0 -1.539506 -2.010872 1.044088 33 1 0 -0.290338 1.069783 1.080961 34 1 0 -1.705034 0.422713 1.945144 35 1 0 -0.146060 -2.170464 -1.674232 36 1 0 -1.805639 -2.709190 -1.339318 37 1 0 -0.434459 -3.531928 -0.572758 38 1 0 -0.993025 1.173802 -1.371687 39 1 0 -2.753559 -0.004759 -2.537701 40 1 0 -5.985370 -1.226448 1.003836 41 1 0 -5.166824 -0.304919 -3.111220 42 1 0 -3.589816 2.111619 2.214404 43 1 0 3.087505 -1.316003 3.223795 44 1 0 -2.853499 4.391709 -1.189530 45 1 0 5.144373 -1.157843 2.205034 46 1 0 3.046714 0.073268 -1.331503 47 1 0 7.268796 -0.414855 1.216633 48 1 0 5.191328 0.813020 -2.340810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606244 4.266449 6.290062 0.000000 5 N 5.064238 3.476599 6.088339 2.960450 0.000000 6 N 2.560556 5.322820 8.700325 3.096343 4.793317 7 N 5.959184 4.617086 6.404824 2.831951 1.352905 8 N 7.145782 4.666855 5.975205 4.777038 2.188951 9 N 9.352722 12.792179 15.732404 9.468409 11.012900 10 C 3.850634 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367304 2.390661 3.829337 12 C 3.656281 2.929386 6.373151 2.405145 1.448424 13 C 5.007407 2.370958 4.132677 2.418573 2.855252 14 C 3.925568 4.156381 6.407271 2.810195 5.017722 15 C 1.747183 4.154111 7.831119 3.018336 4.303531 16 C 5.225515 1.354072 3.587092 3.732832 3.355523 17 C 6.241871 3.614563 3.609674 2.744537 3.629657 18 C 2.536185 6.237514 9.954122 4.363759 5.632697 19 C 6.530945 2.334156 2.342795 4.862820 4.386410 20 C 7.387508 4.108576 2.353183 4.131898 4.601747 21 C 5.927752 3.531202 5.813427 4.191329 1.341984 22 C 1.717087 5.994493 10.133611 5.113836 5.846538 23 C 7.486019 3.589340 1.339051 4.988948 4.895537 24 C 3.984185 7.608527 11.105657 5.143460 6.575823 25 C 7.091291 5.150882 6.302534 4.039187 2.087819 26 C 4.712210 8.711650 12.413315 6.524682 7.753836 27 C 4.967135 8.001379 11.024531 4.821953 6.575577 28 C 6.085796 9.976394 13.509504 7.435458 8.754292 29 C 6.286280 9.360156 12.239947 5.990094 7.726071 30 C 6.763713 10.269464 13.432746 7.207899 8.743591 31 C 8.195603 11.661073 14.692518 8.434401 9.979315 32 H 2.780064 2.385505 6.064981 3.302415 4.078473 33 H 3.339742 3.898905 7.421389 2.560745 2.075090 34 H 3.322103 2.307353 6.397363 3.349850 2.059537 35 H 4.385151 4.997583 6.963321 2.516118 5.191651 36 H 4.794237 3.979468 5.480741 3.095348 5.152740 37 H 3.836554 4.676224 7.098081 3.839076 5.928339 38 H 5.209726 4.580994 6.364574 0.972290 2.492701 39 H 6.446264 4.490478 4.494808 2.323299 3.870450 40 H 6.937739 2.571416 2.606653 5.834597 5.070313 41 H 8.340398 5.191427 2.595570 4.751841 5.414035 42 H 5.801102 3.097582 5.820389 4.844240 2.129021 43 H 2.454607 6.801171 11.090881 6.153107 6.660122 44 H 8.040600 6.154526 6.757728 4.641764 3.128502 45 H 4.447791 8.705706 12.659867 7.039013 8.048843 46 H 4.889547 7.363848 10.092878 3.864662 5.861485 47 H 6.789965 10.845341 14.507987 8.483654 9.690502 48 H 7.106669 9.822374 12.349223 6.127837 7.988437 6 7 8 9 10 6 N 0.000000 7 N 5.121820 0.000000 8 N 6.964979 2.256122 0.000000 9 N 7.608765 10.655522 12.722041 0.000000 10 C 3.195931 2.982548 4.421959 10.311351 0.000000 11 C 2.488347 4.473782 5.861447 10.036094 1.558918 12 C 3.528838 2.427909 3.602809 10.310105 1.548845 13 C 4.646946 3.363324 4.198161 11.761074 1.535929 14 C 3.029318 5.405038 6.924157 10.111796 2.552272 15 C 1.295592 4.928675 6.478725 8.865632 2.544698 16 C 5.504944 4.192108 4.362496 12.865849 2.575323 17 C 5.470289 3.664810 4.528338 12.151159 2.546785 18 C 1.378549 6.013130 7.780654 6.865787 4.402714 19 C 6.837845 5.089862 4.836099 14.165634 3.864744 20 C 6.809664 4.652804 4.986141 13.508531 3.841014 21 C 6.030327 2.199810 1.321419 12.254526 3.531820 22 C 2.312847 6.490433 7.962301 7.771451 4.785390 23 C 7.377151 5.258671 5.110334 14.434667 4.329455 24 C 2.455485 6.716001 8.641017 5.390403 5.502318 25 C 6.431191 1.322215 1.354708 11.759695 4.084251 26 C 3.734873 7.945926 9.785772 4.831993 6.806066 27 C 2.833240 6.435759 8.537384 4.834920 5.525479 28 C 4.871061 8.785967 10.706655 3.509047 7.895130 29 C 4.216240 7.442496 9.574788 3.511966 6.817221 30 C 5.065679 8.563209 10.612083 2.595417 7.902034 31 C 6.467325 9.690540 11.755283 1.159536 9.222271 32 H 3.326909 4.964705 5.975087 10.935295 2.142043 33 H 2.936177 2.715479 4.201363 9.316569 2.161851 34 H 3.957984 3.303872 3.918313 10.946940 2.197092 35 H 2.795673 5.325167 7.103165 9.321124 2.823316 36 H 4.062465 5.509098 6.830695 11.069825 2.769257 37 H 3.273239 6.411137 7.882494 10.185854 3.500098 38 H 3.756158 2.001383 4.092851 9.610909 1.934247 39 H 5.236990 3.572330 4.858623 11.445100 2.706873 40 H 7.574282 5.905847 5.351406 15.008553 4.727035 41 H 7.550152 5.245219 5.600178 13.917828 4.710083 42 H 6.351568 3.227485 2.150390 12.850371 3.920032 43 H 3.354874 7.336272 8.706454 7.738177 5.801569 44 H 7.157119 2.100975 2.148626 11.960707 4.924214 45 H 4.091574 8.405180 10.096560 5.634336 7.117404 46 H 2.458062 5.626344 7.795166 5.655193 4.718256 47 H 5.835742 9.765851 11.626194 3.488179 8.885234 48 H 4.848430 7.527529 9.715871 3.493030 7.128432 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863940 4.489798 17 C 3.555961 3.645976 1.394717 3.616390 4.904884 18 C 3.670942 4.385949 5.882261 4.290345 2.217115 19 C 4.451206 4.387506 2.448527 4.884602 5.827833 20 C 4.733977 4.805457 2.437880 4.682200 6.159809 21 C 4.826382 2.529662 3.451428 6.031446 5.402816 22 C 3.915480 4.530422 6.172728 4.771735 2.436427 23 C 5.072799 5.079143 2.793636 5.204048 6.524031 24 C 4.935869 5.490877 7.009858 5.344590 3.583562 25 C 5.611928 3.472436 4.080328 6.529030 6.168006 26 C 6.158719 6.669434 8.315889 6.586327 4.723248 27 C 5.211494 5.672494 6.991393 5.420209 4.117480 28 C 7.349479 7.778501 9.410139 7.667379 5.971333 29 C 6.572347 6.939406 8.257706 6.687174 5.502445 30 C 7.529360 7.897887 9.386777 7.713442 6.299076 31 C 8.909712 9.220028 10.687376 9.026535 7.716495 32 H 1.094018 2.828863 2.627416 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173571 2.617415 34 H 2.742322 1.089220 2.867182 4.223691 3.050076 35 H 2.163913 4.176493 3.550954 1.090368 2.747183 36 H 2.171226 4.247188 2.714190 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726995 38 H 3.221839 2.417875 2.722722 3.769856 3.749316 39 H 3.734440 3.886455 2.127910 3.601469 4.925732 40 H 5.168281 5.065819 3.424042 5.673236 6.472391 41 H 5.612475 5.716065 3.422344 5.377192 7.015082 42 H 4.980530 2.865937 3.743286 6.268887 5.552629 43 H 4.951116 5.401025 7.171636 5.816151 3.496374 44 H 6.468724 4.455439 4.879421 7.253234 7.020773 45 H 6.341747 6.891238 8.599825 6.866377 4.849572 46 H 4.559768 5.025193 6.126401 4.693534 3.710008 47 H 8.288353 8.705796 10.403387 8.627842 6.867911 48 H 7.036803 7.339252 8.492006 7.036287 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621689 6.789944 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487645 4.161111 6.813694 4.212249 4.793779 22 C 6.644310 7.271886 1.367388 7.998520 8.540137 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888427 7.760681 1.475648 9.242657 9.133607 25 C 4.662734 4.193653 7.295977 5.277358 4.855281 26 C 9.112952 9.125328 2.510954 10.478903 10.492748 27 C 8.055415 7.514509 2.481610 9.363041 8.893301 28 C 10.298856 10.110879 3.780990 11.657804 11.491550 29 C 9.372047 8.678054 3.761301 10.661668 10.045538 30 C 10.417472 9.913673 4.270408 11.743424 11.291779 31 C 11.764022 11.132009 5.706262 13.075046 12.499814 32 H 2.754740 3.832058 4.311445 3.978486 4.800765 33 H 4.136268 4.474362 3.591165 5.461129 5.727015 34 H 2.925697 4.169653 4.659784 4.208704 5.169071 35 H 4.587816 3.832102 4.098128 5.611673 4.994788 36 H 3.412829 2.987128 5.353031 4.197488 3.843644 37 H 4.583983 4.616384 4.323890 5.549636 5.573304 38 H 4.000693 2.892916 4.896593 5.052339 4.206134 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383807 4.640785 7.060579 4.035265 5.154150 43 H 7.560144 8.308706 2.211073 8.903832 9.563797 44 H 5.548157 4.734372 8.026712 6.045168 5.287500 45 H 9.254169 9.528920 2.741255 10.620367 10.868867 46 H 7.274309 6.540511 2.666888 8.539914 7.911086 47 H 11.240565 11.147391 4.656993 12.607114 12.525799 48 H 9.695889 8.747339 4.628862 10.931742 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793710 8.833709 0.000000 24 C 7.811185 2.540009 9.774900 0.000000 25 C 2.087925 7.700462 5.339130 7.992479 0.000000 26 C 8.931678 3.037011 11.082746 1.399785 9.188714 27 C 7.878861 3.763281 9.707791 1.399728 7.698435 28 C 9.957217 4.417220 12.178449 2.421144 10.001353 29 C 9.021463 4.947072 10.936435 2.420534 8.646713 30 C 9.999497 5.212817 12.114634 2.794989 9.757171 31 C 11.228823 6.624939 13.385374 4.230869 10.833814 32 H 4.830908 4.224761 4.834283 5.692924 5.969448 33 H 3.244511 3.825834 6.113912 4.578385 3.881779 34 H 2.647959 4.482016 5.158034 5.913706 4.134851 35 H 6.334694 4.872577 5.753840 4.900579 6.506169 36 H 6.022775 5.793865 4.352255 6.403381 6.492631 37 H 6.910359 4.664225 5.962949 5.391192 7.550670 38 H 3.711069 5.643506 5.102304 5.563312 3.195962 39 H 4.619196 7.250467 3.371472 7.377850 4.220329 40 H 4.692914 8.503459 2.160548 9.962309 5.997879 41 H 5.606966 9.411277 2.142773 9.805369 5.342042 42 H 1.080417 6.904653 4.870587 8.178535 3.147410 43 H 7.598908 1.079762 9.802713 2.944437 8.502103 44 H 3.131663 8.541805 5.902462 8.587387 1.080221 45 H 9.148715 2.750418 11.338872 2.161119 9.630517 46 H 7.193502 4.020114 8.789919 2.144556 6.896693 47 H 10.856445 5.083087 13.175905 3.404638 10.961708 48 H 9.290769 5.885384 11.076362 3.404059 8.677809 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807961 6.138671 8.075138 7.516937 8.387213 33 H 5.718875 4.781727 6.787724 6.016461 6.916971 34 H 6.978587 6.316744 8.182730 7.624237 8.468828 35 H 6.199245 4.730642 7.145893 5.910365 7.024100 36 H 7.666260 6.397416 8.729711 7.633903 8.718033 37 H 6.498525 5.637201 7.608778 6.883621 7.779309 38 H 6.920265 5.145042 7.755574 6.216076 7.451799 39 H 8.770521 6.954162 9.648410 8.025155 9.319317 40 H 11.140759 10.190214 12.368409 11.516039 12.542561 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231420 8.412814 10.340154 9.614043 10.515579 43 H 2.935189 4.300485 4.264965 5.302328 5.289535 44 H 9.786356 8.143454 10.491181 8.971891 10.120350 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229781 3.324487 0.000000 34 H 9.832295 2.600314 1.779572 0.000000 35 H 8.272753 3.058828 4.255715 4.717505 0.000000 36 H 10.003918 2.497819 4.736511 4.539452 1.776682 37 H 9.097596 2.479704 4.891964 4.857301 1.774825 38 H 8.616307 4.034446 2.553443 3.474544 3.463091 39 H 10.468849 4.281077 4.507417 4.623638 3.497843 40 H 13.900832 4.514714 6.141011 4.682634 6.493132 41 H 12.953331 5.773586 6.576040 6.170920 5.545562 42 H 11.793778 4.750614 3.640970 2.545055 6.731804 43 H 6.630679 5.161704 4.657632 5.256093 5.930996 44 H 11.101067 6.907146 4.770756 5.186336 7.115285 45 H 4.585070 6.837374 5.980129 7.034208 6.637981 46 H 4.601957 5.569604 4.236620 5.782529 3.917347 47 H 2.672987 8.953392 7.704744 9.042228 8.149807 48 H 2.675109 8.045870 6.467079 8.129057 6.150871 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805641 0.000000 39 H 3.106223 4.656194 2.418279 0.000000 40 H 5.015879 6.213976 6.027256 4.947688 0.000000 41 H 4.496412 6.265194 4.757435 2.498573 4.295687 42 H 6.249194 7.040893 4.525800 5.268859 4.283322 43 H 6.834166 5.632793 6.630860 8.308563 9.340947 44 H 7.179361 8.307598 3.721487 4.599618 6.795820 45 H 7.954356 6.669016 7.476440 9.284420 11.194586 46 H 5.593521 5.068698 4.187158 5.924877 9.419215 47 H 9.702693 8.500483 8.802325 10.710313 13.280696 48 H 7.897247 7.324894 6.270215 7.989290 11.843339 41 42 43 44 45 41 H 0.000000 42 H 6.057135 0.000000 43 H 10.454121 7.573247 0.000000 44 H 5.576978 4.162660 9.346173 0.000000 45 H 11.632318 9.326066 2.300781 10.309537 0.000000 46 H 8.412647 7.795631 4.762613 7.313112 4.292191 47 H 13.167651 11.193215 4.724824 11.460957 2.458077 48 H 10.446752 9.977215 6.318516 8.879848 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0776445680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0354610372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2634 203. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000064 -0.000001489 -0.000000901 2 9 0.000000023 -0.000000979 -0.000000452 3 9 -0.000000008 0.000000747 -0.000000374 4 8 -0.000000048 0.000000705 0.000000174 5 7 -0.000000102 -0.000000369 0.000001270 6 7 -0.000000020 -0.000000059 -0.000000554 7 7 -0.000000007 0.000000107 0.000001434 8 7 0.000000002 -0.000000396 0.000002172 9 7 0.000000003 0.000000971 0.000000498 10 6 0.000000027 0.000000053 -0.000000072 11 6 -0.000000048 -0.000000163 -0.000000784 12 6 -0.000000009 -0.000000581 0.000000496 13 6 -0.000000013 0.000000240 -0.000000103 14 6 0.000000003 0.000000473 -0.000001343 15 6 0.000000025 -0.000000544 -0.000000725 16 6 -0.000000028 -0.000000282 -0.000000323 17 6 0.000000004 0.000000935 -0.000000044 18 6 -0.000000026 -0.000000582 -0.000000519 19 6 0.000000042 -0.000000111 -0.000000389 20 6 -0.000000037 0.000001123 -0.000000142 21 6 0.000000026 -0.000000717 0.000001474 22 6 0.000000028 -0.000001372 -0.000000656 23 6 -0.000000044 0.000000562 -0.000000258 24 6 0.000000055 -0.000000285 -0.000000281 25 6 0.000000041 0.000000290 0.000002092 26 6 0.000000061 -0.000000710 -0.000000399 27 6 -0.000000004 0.000000460 -0.000000051 28 6 0.000000012 -0.000000364 -0.000000262 29 6 0.000000078 0.000000782 0.000000248 30 6 0.000000045 0.000000372 0.000000092 31 6 -0.000000183 0.000000555 0.000000399 32 1 0.000000031 -0.000000585 -0.000001032 33 1 0.000000002 -0.000000609 0.000000638 34 1 0.000000032 -0.000001068 0.000000305 35 1 -0.000000027 0.000000901 -0.000001124 36 1 -0.000000006 0.000000713 -0.000001391 37 1 0.000000002 0.000000298 -0.000001863 38 1 -0.000000014 0.000000719 0.000000703 39 1 -0.000000003 0.000001356 0.000000079 40 1 0.000000016 -0.000000549 -0.000000546 41 1 -0.000000039 0.000001672 -0.000000060 42 1 0.000000065 -0.000001184 0.000001220 43 1 0.000000049 -0.000001784 -0.000000711 44 1 -0.000000013 0.000000647 0.000002471 45 1 0.000000029 -0.000001256 -0.000000674 46 1 -0.000000033 0.000000748 0.000000075 47 1 0.000000000 -0.000000704 -0.000000281 48 1 -0.000000051 0.000001314 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002471 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000076 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 34 64 72 83 85 88 126 DE= 4.55D-12 DEPred=-1.27D-12 R=-3.57D+00 Trust test=-3.57D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00216 0.00238 0.00306 0.00406 0.00458 Eigenvalues --- 0.00593 0.01055 0.01184 0.01502 0.01571 Eigenvalues --- 0.01732 0.01833 0.01921 0.01965 0.02099 Eigenvalues --- 0.02149 0.02157 0.02169 0.02179 0.02186 Eigenvalues --- 0.02202 0.02210 0.02220 0.02242 0.02273 Eigenvalues --- 0.02278 0.02284 0.02332 0.02398 0.02485 Eigenvalues --- 0.02518 0.02882 0.03220 0.03866 0.04728 Eigenvalues --- 0.04837 0.05081 0.05358 0.05587 0.05683 Eigenvalues --- 0.05707 0.05955 0.06439 0.06706 0.07601 Eigenvalues --- 0.07989 0.08270 0.08913 0.09264 0.12201 Eigenvalues --- 0.13308 0.14317 0.15247 0.15598 0.15672 Eigenvalues --- 0.15908 0.15945 0.15984 0.15988 0.16004 Eigenvalues --- 0.16015 0.16038 0.16106 0.16408 0.16756 Eigenvalues --- 0.17435 0.18541 0.20444 0.21323 0.21919 Eigenvalues --- 0.22435 0.22777 0.22881 0.23429 0.23778 Eigenvalues --- 0.24159 0.24188 0.24560 0.24864 0.25286 Eigenvalues --- 0.25556 0.25900 0.26361 0.26823 0.27200 Eigenvalues --- 0.28320 0.29216 0.29814 0.30768 0.31330 Eigenvalues --- 0.32041 0.32812 0.33312 0.34021 0.34385 Eigenvalues --- 0.34536 0.34598 0.34760 0.34843 0.35133 Eigenvalues --- 0.35312 0.35426 0.35496 0.35539 0.35640 Eigenvalues --- 0.35650 0.35710 0.35934 0.36229 0.36423 Eigenvalues --- 0.37378 0.38404 0.41172 0.41747 0.42539 Eigenvalues --- 0.43018 0.43621 0.44263 0.45918 0.46265 Eigenvalues --- 0.46457 0.46789 0.47339 0.47594 0.47883 Eigenvalues --- 0.48395 0.49023 0.49535 0.50496 0.51569 Eigenvalues --- 0.52680 0.53527 0.54891 0.56254 0.60543 Eigenvalues --- 0.62638 0.64265 1.27599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.97852535D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16072539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012669 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 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 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0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 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-0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000673 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-1.190246D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749449 -1.719827 2.594744 2 9 0 -3.548476 -0.954767 1.778560 3 9 0 -6.994569 -0.945012 -1.382893 4 8 0 -0.814701 0.222499 -1.278086 5 7 0 -2.097867 2.014380 0.698506 6 7 0 1.549790 -1.063120 0.252812 7 7 0 -1.832602 2.723031 -0.423010 8 7 0 -3.637999 3.568488 0.633320 9 7 0 8.612083 1.019905 -1.665089 10 6 0 -1.509656 -0.228830 -0.144059 11 6 0 -0.881562 -1.592099 0.276916 12 6 0 -1.347278 0.810962 0.992333 13 6 0 -2.997378 -0.431853 -0.467389 14 6 0 -0.813262 -2.562971 -0.906235 15 6 0 0.483056 -1.423797 0.893553 16 6 0 -3.942573 -0.781162 0.494793 17 6 0 -3.470333 -0.266466 -1.769002 18 6 0 2.649721 -0.992406 1.080790 19 6 0 -5.287170 -0.959025 0.221252 20 6 0 -4.810856 -0.435702 -2.096664 21 6 0 -3.181541 2.525005 1.303348 22 6 0 2.404295 -1.311187 2.387654 23 6 0 -5.698503 -0.778872 -1.090204 24 6 0 3.943130 -0.575764 0.505428 25 6 0 -2.782742 3.642496 -0.414674 26 6 0 5.141566 -0.714048 1.215376 27 6 0 3.975112 -0.026119 -0.781470 28 6 0 6.343796 -0.303510 0.662325 29 6 0 5.172740 0.385810 -1.344550 30 6 0 6.363238 0.250488 -0.622553 31 6 0 7.607096 0.675991 -1.200063 32 1 0 -1.539538 -2.010897 1.044086 33 1 0 -0.290259 1.069731 1.080852 34 1 0 -1.704953 0.422730 1.945090 35 1 0 -0.146090 -2.170580 -1.674228 36 1 0 -1.805683 -2.709259 -1.339307 37 1 0 -0.434525 -3.532014 -0.572725 38 1 0 -0.993001 1.173697 -1.371780 39 1 0 -2.753599 -0.004877 -2.537718 40 1 0 -5.985365 -1.226306 1.003951 41 1 0 -5.166889 -0.304983 -3.111167 42 1 0 -3.589666 2.111716 2.214351 43 1 0 3.087499 -1.316160 3.223772 44 1 0 -2.853360 4.391676 -1.189672 45 1 0 5.144375 -1.158082 2.204942 46 1 0 3.046639 0.073502 -1.331384 47 1 0 7.268781 -0.414972 1.216587 48 1 0 5.191232 0.813376 -2.340647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441129 0.000000 3 F 8.740238 4.676584 0.000000 4 O 4.606301 4.266447 6.290059 0.000000 5 N 5.064309 3.476581 6.088343 2.960451 0.000000 6 N 2.560558 5.322778 8.700320 3.096334 4.793230 7 N 5.959263 4.617070 6.404829 2.831950 1.352904 8 N 7.145850 4.666844 5.975229 4.777042 2.188952 9 N 9.352718 12.792077 15.732391 9.468362 11.012655 10 C 3.850672 2.894864 5.668501 1.404521 2.467366 11 C 2.837048 3.126269 6.367303 2.390662 3.829337 12 C 3.656348 2.929373 6.373150 2.405147 1.448424 13 C 5.007419 2.370957 4.132677 2.418571 2.855256 14 C 3.925534 4.156421 6.407304 2.810181 5.017723 15 C 1.747183 4.154091 7.831112 3.018357 4.303517 16 C 5.225511 1.354072 3.587092 3.732830 3.355517 17 C 6.241883 3.614562 3.609674 2.744534 3.629671 18 C 2.536185 6.237463 9.954111 4.363773 5.632628 19 C 6.530931 2.334156 2.342795 4.862817 4.386406 20 C 7.387509 4.108576 2.353183 4.131895 4.601759 21 C 5.927815 3.531188 5.813442 4.191333 1.341984 22 C 1.717087 5.994456 10.133595 5.113881 5.846544 23 C 7.486009 3.589340 1.339051 4.988945 4.895541 24 C 3.984183 7.608460 11.105646 5.143452 6.575695 25 C 7.091367 5.150870 6.302553 4.039189 2.087819 26 C 4.712212 8.711598 12.413304 6.524691 7.753764 27 C 4.967129 8.001282 11.024517 4.821903 6.575335 28 C 6.085796 9.976330 13.509494 7.435453 8.754176 29 C 6.286275 9.360052 12.239934 5.990037 7.725804 30 C 6.763709 10.269374 13.432734 7.207865 8.743386 31 C 8.195598 11.660976 14.692505 8.434359 9.979086 32 H 2.780058 2.385518 6.064957 3.302413 4.078482 33 H 3.339835 3.898893 7.421388 2.560748 2.075089 34 H 3.322152 2.307338 6.397361 3.349852 2.059539 35 H 4.385121 4.997617 6.963373 2.516107 5.191646 36 H 4.794208 3.979530 5.480785 3.095319 5.152748 37 H 3.836492 4.676262 7.098107 3.839067 5.928340 38 H 5.209791 4.580988 6.364580 0.972290 2.492701 39 H 6.446284 4.490477 4.494809 2.323294 3.870469 40 H 6.937716 2.571416 2.606654 5.834594 5.070304 41 H 8.340399 5.191427 2.595570 4.751838 5.414051 42 H 5.801150 3.097568 5.820405 4.844243 2.129020 43 H 2.454608 6.801133 11.090862 6.153159 6.660141 44 H 8.040678 6.154514 6.757750 4.641765 3.128502 45 H 4.447795 8.705676 12.659855 7.039039 8.048846 46 H 4.889539 7.363737 10.092863 3.864581 5.861177 47 H 6.789967 10.845287 14.507977 8.483658 9.690421 48 H 7.106662 9.822255 12.349210 6.127757 7.988105 6 7 8 9 10 6 N 0.000000 7 N 5.121743 0.000000 8 N 6.964894 2.256123 0.000000 9 N 7.608766 10.655272 12.721732 0.000000 10 C 3.195897 2.982548 4.421966 10.311279 0.000000 11 C 2.488347 4.473781 5.861453 10.036097 1.558918 12 C 3.528750 2.427909 3.602811 10.309918 1.548845 13 C 4.646926 3.363327 4.198176 11.761023 1.535929 14 C 3.029350 5.405033 6.924172 10.111874 2.552272 15 C 1.295593 4.928670 6.478713 8.865631 2.544697 16 C 5.504917 4.192101 4.362500 12.865781 2.575323 17 C 5.470286 3.664826 4.528369 12.151145 2.546784 18 C 1.378549 6.013078 7.780580 6.865785 4.402695 19 C 6.837826 5.089858 4.836107 14.165581 3.864744 20 C 6.809663 4.652818 4.986175 13.508528 3.841014 21 C 6.030237 2.199810 1.321419 12.254244 3.531826 22 C 2.312848 6.490458 7.962301 7.771445 4.785403 23 C 7.377144 5.258676 5.110357 14.434645 4.329455 24 C 2.455484 6.715886 8.640874 5.390402 5.502279 25 C 6.431112 1.322215 1.354708 11.759402 4.084256 26 C 3.734867 7.945869 9.785687 4.831993 6.806045 27 C 2.833248 6.435515 8.537112 4.834920 5.525402 28 C 4.871057 8.785862 10.706514 3.509047 7.895096 29 C 4.216246 7.442221 9.574473 3.511965 6.817138 30 C 5.065679 8.563006 10.611837 2.595417 7.901972 31 C 6.467326 9.690308 11.754999 1.159536 9.222202 32 H 3.326912 4.964709 5.975099 10.935301 2.142043 33 H 2.936066 2.715478 4.201361 9.316349 2.161850 34 H 3.957892 3.303872 3.918316 10.946746 2.197092 35 H 2.795704 5.325157 7.103176 9.321205 2.823318 36 H 4.062489 5.509093 6.830721 11.069899 2.769256 37 H 3.273294 6.411132 7.882507 10.185988 3.500098 38 H 3.756120 2.001382 4.092855 9.610791 1.934248 39 H 5.236993 3.572353 4.858660 11.445103 2.706872 40 H 7.574259 5.905838 5.351406 15.008488 4.727034 41 H 7.550159 5.245239 5.600220 13.917849 4.710083 42 H 6.351475 3.227484 2.150391 12.850089 3.920037 43 H 3.354874 7.336312 8.706466 7.738165 5.801587 44 H 7.157045 2.100975 2.148626 11.960403 4.924218 45 H 4.091561 8.405199 10.096562 5.634338 7.117404 46 H 2.458077 5.626023 7.794830 5.655193 4.718153 47 H 5.835736 9.765782 11.626092 3.488178 8.885210 48 H 4.848439 7.527174 9.715474 3.493029 7.128330 11 12 13 14 15 11 C 0.000000 12 C 2.550179 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908089 3.082955 0.000000 15 C 1.506900 2.890333 3.866463 2.493471 0.000000 16 C 3.174095 3.085120 1.393271 3.863976 4.489786 17 C 3.555955 3.645982 1.394717 3.616397 4.904885 18 C 3.670941 4.385883 5.882245 4.290362 2.217114 19 C 4.451210 4.387502 2.448527 4.884641 5.827822 20 C 4.733972 4.805460 2.437879 4.682217 6.159808 21 C 4.826387 2.529663 3.451440 6.031460 5.402799 22 C 3.915480 4.530423 6.172728 4.771723 2.436427 23 C 5.072798 5.079143 2.793636 5.204079 6.524024 24 C 4.935869 5.490765 7.009831 5.344628 3.583561 25 C 5.611931 3.472436 4.080339 6.529036 6.167999 26 C 6.158713 6.669370 8.315872 6.586329 4.723244 27 C 5.211502 5.672293 6.991343 5.420306 4.117482 28 C 7.349476 7.778404 9.410114 7.667400 5.971330 29 C 6.572355 6.939194 8.257651 6.687276 5.502447 30 C 7.529362 7.897724 9.386735 7.713507 6.299075 31 C 8.909714 9.219850 10.687329 9.026608 7.716495 32 H 1.094018 2.828875 2.627401 2.153141 2.111453 33 H 2.842761 1.091827 3.461256 4.173556 2.617399 34 H 2.742319 1.089221 2.867181 4.223693 3.050045 35 H 2.163913 4.176481 3.550982 1.090368 2.747182 36 H 2.171226 4.247192 2.714214 1.092635 3.446216 37 H 2.164486 4.705737 4.023718 1.092572 2.726996 38 H 3.221839 2.417874 2.722727 3.769845 3.749327 39 H 3.734429 3.886463 2.127910 3.601457 4.925738 40 H 5.168287 5.065812 3.424042 5.673282 6.472376 41 H 5.612468 5.716071 3.422344 5.377202 7.015084 42 H 4.980535 2.865937 3.743298 6.268905 5.552605 43 H 4.951116 5.401038 7.171638 5.816136 3.496374 44 H 6.468727 4.455439 4.879433 7.253237 7.020770 45 H 6.341733 6.891235 8.599820 6.866337 4.849561 46 H 4.559782 5.024939 6.126337 4.693674 3.710014 47 H 8.288347 8.705727 10.403369 8.627845 6.867907 48 H 7.036815 7.338996 8.491939 7.036421 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621659 6.789946 0.000000 19 C 1.383619 2.782381 7.983368 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487646 4.161135 6.813614 4.212253 4.793803 22 C 6.644290 7.271897 1.367388 7.998497 8.540140 23 C 2.365483 2.384968 8.628538 1.386205 1.385152 24 C 7.888385 7.760678 1.475648 9.242623 9.133607 25 C 4.662734 4.193682 7.295916 5.277363 4.855310 26 C 9.112921 9.125330 2.510953 10.478876 10.492749 27 C 8.055351 7.514495 2.481609 9.362993 8.893297 28 C 10.298816 10.110878 3.780989 11.657771 11.491552 29 C 9.371976 8.678038 3.761300 10.661615 10.045534 30 C 10.417413 9.913662 4.270406 11.743378 11.291777 31 C 11.763957 11.131997 5.706260 13.074996 12.499812 32 H 2.754733 3.832033 4.311446 3.978472 4.800737 33 H 4.136262 4.474367 3.591086 5.461124 5.727018 34 H 2.925690 4.169656 4.659701 4.208698 5.169073 35 H 4.587855 3.832131 4.098144 5.611721 4.994827 36 H 3.412884 2.987129 5.353045 4.197549 3.843659 37 H 4.584014 4.616385 4.323921 5.549670 5.573313 38 H 4.000693 2.892928 4.896583 5.052340 4.206144 39 H 3.348492 1.083080 6.577590 3.865397 2.147661 40 H 2.151835 3.864705 8.638595 1.082374 3.408568 41 H 3.837791 2.163606 8.896317 3.398124 1.083080 42 H 3.383809 4.640806 7.060488 4.035271 5.154172 43 H 7.560124 8.308719 2.211071 8.903806 9.563800 44 H 5.548158 4.734402 8.026658 6.045174 5.287532 45 H 9.254151 9.528925 2.741252 10.620348 10.868867 46 H 7.274232 6.540490 2.666887 8.539857 7.911079 47 H 11.240532 11.147393 4.656993 12.607085 12.525801 48 H 9.695807 8.747316 4.628861 10.931681 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862481 0.000000 23 C 4.793725 8.833696 0.000000 24 C 7.811042 2.540007 9.774885 0.000000 25 C 2.087924 7.700479 5.339148 7.992350 0.000000 26 C 8.931590 3.037016 11.082734 1.399785 9.188645 27 C 7.878602 3.763272 9.707769 1.399728 7.698172 28 C 9.957080 4.417222 12.178436 2.421144 10.001229 29 C 9.021171 4.947063 10.936412 2.420534 8.646408 30 C 9.999266 5.212812 12.114614 2.794988 9.756940 31 C 11.228562 6.624933 13.385353 4.230868 10.833546 32 H 4.830922 4.224758 4.834261 5.692926 5.969455 33 H 3.244509 3.825850 6.113912 4.578247 3.881776 34 H 2.647962 4.481992 5.158032 5.913583 4.134853 35 H 6.334701 4.872566 5.753888 4.900618 6.506171 36 H 6.022801 5.793855 4.352298 6.403413 6.492641 37 H 6.910371 4.664205 5.962973 5.391260 7.550675 38 H 3.711071 5.643546 5.102310 5.563264 3.195965 39 H 4.619224 7.250490 3.371473 7.377861 4.220366 40 H 4.692910 8.503424 2.160548 9.962266 5.997877 41 H 5.606995 9.411286 2.142773 9.805382 5.342081 42 H 1.080417 6.904627 4.870603 8.178385 3.147410 43 H 7.598910 1.079762 9.802699 2.944432 8.502134 44 H 3.131662 8.541829 5.902482 8.587264 1.080221 45 H 9.148709 2.750430 11.338862 2.161118 9.630531 46 H 7.193184 4.020101 8.789893 2.144556 6.896358 47 H 10.856345 5.083093 13.175894 3.404638 10.961623 48 H 9.290409 5.885374 11.076335 3.404058 8.677416 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786374 1.386022 2.423650 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722833 2.454351 2.455844 1.435881 32 H 6.807959 6.138677 8.075139 7.516945 8.387217 33 H 5.718801 4.781477 6.787610 6.016202 6.916774 34 H 6.978508 6.316544 8.182620 7.624025 8.468658 35 H 6.199242 4.730754 7.145911 5.910480 7.024168 36 H 7.666260 6.397501 8.729729 7.633995 8.718091 37 H 6.498540 5.637355 7.608825 6.883784 7.779420 38 H 6.920250 5.144917 7.755534 6.215937 7.451705 39 H 8.770534 6.954165 9.648422 8.025156 9.319323 40 H 11.140722 10.190156 12.368365 11.515975 12.542505 41 H 11.187071 9.438296 12.113427 10.512186 11.808707 42 H 9.231322 8.412559 10.340008 9.613755 10.515345 43 H 2.935198 4.300468 4.264967 5.302310 5.289524 44 H 9.786292 8.143192 10.491060 8.971579 10.120116 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793696 0.000000 33 H 8.229570 3.324503 0.000000 34 H 9.832110 2.600330 1.779572 0.000000 35 H 8.272829 3.058828 4.255686 4.717496 0.000000 36 H 10.003986 2.497820 4.736501 4.539467 1.776682 37 H 9.097721 2.479703 4.891951 4.857301 1.774826 38 H 8.616198 4.034446 2.553440 3.474543 3.463080 39 H 10.468854 4.281050 4.507424 4.623643 3.497855 40 H 13.900770 4.514706 6.141004 4.682626 6.493183 41 H 12.953352 5.773556 6.576046 6.170923 5.545599 42 H 11.793516 4.750630 3.640967 2.545057 6.731814 43 H 6.630666 5.161701 4.657664 5.256079 5.930981 44 H 11.100791 6.907152 4.770753 5.186337 7.115287 45 H 4.585071 6.837366 5.980132 7.034187 6.637931 46 H 4.601957 5.569613 4.236300 5.782289 3.917520 47 H 2.672986 8.953391 7.704665 9.042144 8.149803 48 H 2.675108 8.045881 6.466770 8.128808 6.151026 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967223 4.805632 0.000000 39 H 3.106191 4.656179 2.418296 0.000000 40 H 5.015949 6.214018 6.027256 4.947688 0.000000 41 H 4.496414 6.265196 4.757448 2.498575 4.295687 42 H 6.249230 7.040908 4.525802 5.268883 4.283320 43 H 6.834153 5.632766 6.630910 8.308589 9.340907 44 H 7.179366 8.307602 3.721490 4.599658 6.795819 45 H 7.954317 6.668966 7.476464 9.284433 11.194559 46 H 5.593644 5.068906 4.186974 5.924875 9.419149 47 H 9.702693 8.500501 8.802304 10.710326 13.280658 48 H 7.897371 7.325101 6.270029 7.989287 11.843266 41 42 43 44 45 41 H 0.000000 42 H 6.057161 0.000000 43 H 10.454131 7.573229 0.000000 44 H 5.577021 4.162659 9.346212 0.000000 45 H 11.632324 9.326047 2.300814 10.309558 0.000000 46 H 8.412664 7.795325 4.762591 7.312776 4.292190 47 H 13.167667 11.193103 4.724834 11.460876 2.458080 48 H 10.446775 9.976866 6.318495 8.879439 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483004 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832784 0.0629489 0.0598734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0809050077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0387214577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000007 0.000005 Rot= 1.000000 -0.000002 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2767 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2397 909. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 -0.000001561 -0.000001486 2 9 -0.000000109 -0.000001065 -0.000000511 3 9 -0.000000171 0.000000734 -0.000000376 4 8 0.000000392 0.000000889 0.000000196 5 7 -0.000000266 -0.000000396 0.000001048 6 7 0.000000063 -0.000000019 -0.000000114 7 7 0.000000127 0.000000773 0.000001781 8 7 0.000000654 -0.000000439 0.000001822 9 7 -0.000000345 0.000000749 0.000000690 10 6 -0.000000338 0.000000116 0.000000149 11 6 0.000000126 0.000000103 -0.000001003 12 6 0.000000189 -0.000000417 0.000000481 13 6 -0.000000053 0.000000252 -0.000000577 14 6 -0.000000031 0.000000377 -0.000001298 15 6 -0.000000093 -0.000000679 -0.000000234 16 6 -0.000000114 -0.000000435 0.000000077 17 6 0.000000202 0.000000936 0.000000131 18 6 0.000000066 -0.000000895 -0.000000683 19 6 0.000000058 -0.000000084 -0.000000448 20 6 -0.000000449 0.000000959 -0.000000073 21 6 0.000000092 -0.000001099 0.000001763 22 6 0.000000100 -0.000000950 -0.000000713 23 6 0.000000371 0.000000645 -0.000000498 24 6 0.000000149 -0.000000436 -0.000000369 25 6 -0.000000304 0.000000008 0.000001693 26 6 0.000000077 -0.000000414 -0.000000654 27 6 -0.000000016 0.000000448 0.000000056 28 6 -0.000000409 -0.000000499 -0.000000138 29 6 -0.000000027 0.000000598 0.000000349 30 6 -0.000000144 0.000000266 0.000000138 31 6 0.000000587 0.000000929 -0.000000001 32 1 0.000000117 -0.000000709 -0.000000885 33 1 0.000000091 -0.000000597 0.000000642 34 1 -0.000000087 -0.000001020 0.000000237 35 1 -0.000000039 0.000000903 -0.000001097 36 1 -0.000000103 0.000000714 -0.000001467 37 1 -0.000000038 0.000000298 -0.000001911 38 1 -0.000000261 0.000000689 0.000000689 39 1 0.000000018 0.000001482 0.000000127 40 1 0.000000011 -0.000000576 -0.000000559 41 1 -0.000000012 0.000001698 -0.000000014 42 1 -0.000000180 -0.000001271 0.000001463 43 1 0.000000096 -0.000001744 -0.000000664 44 1 -0.000000036 0.000000635 0.000002511 45 1 0.000000029 -0.000001265 -0.000000430 46 1 0.000000010 0.000000732 0.000000009 47 1 0.000000069 -0.000000664 -0.000000218 48 1 -0.000000012 0.000001299 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002511 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000132 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 34 64 72 83 85 88 127 DE= 3.05D-11 DEPred=-1.19D-10 R=-2.56D-01 Trust test=-2.56D-01 RLast= 2.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00229 0.00251 0.00271 0.00400 0.00462 Eigenvalues --- 0.00565 0.01043 0.01191 0.01507 0.01605 Eigenvalues --- 0.01696 0.01833 0.01924 0.01979 0.02100 Eigenvalues --- 0.02149 0.02159 0.02176 0.02178 0.02189 Eigenvalues --- 0.02204 0.02212 0.02221 0.02241 0.02273 Eigenvalues --- 0.02276 0.02284 0.02340 0.02400 0.02466 Eigenvalues --- 0.02522 0.02955 0.03256 0.03868 0.04759 Eigenvalues --- 0.04881 0.05083 0.05335 0.05598 0.05684 Eigenvalues --- 0.05706 0.05796 0.06464 0.06748 0.07803 Eigenvalues --- 0.07909 0.08272 0.08918 0.09250 0.12207 Eigenvalues --- 0.13311 0.14107 0.15275 0.15646 0.15701 Eigenvalues --- 0.15923 0.15960 0.15980 0.15990 0.16005 Eigenvalues --- 0.16013 0.16038 0.16095 0.16445 0.16867 Eigenvalues --- 0.17504 0.18761 0.20299 0.21477 0.21926 Eigenvalues --- 0.22442 0.22723 0.22857 0.23407 0.23764 Eigenvalues --- 0.24161 0.24256 0.24553 0.24875 0.25223 Eigenvalues --- 0.25552 0.25895 0.26397 0.27038 0.27231 Eigenvalues --- 0.28341 0.28858 0.29762 0.31272 0.31402 Eigenvalues --- 0.32150 0.33004 0.33613 0.34039 0.34362 Eigenvalues --- 0.34527 0.34608 0.34775 0.34843 0.35264 Eigenvalues --- 0.35371 0.35450 0.35504 0.35527 0.35641 Eigenvalues --- 0.35666 0.35771 0.36005 0.36178 0.36354 Eigenvalues --- 0.36805 0.38411 0.41412 0.41976 0.42357 Eigenvalues --- 0.42996 0.43712 0.44189 0.45873 0.46261 Eigenvalues --- 0.46755 0.46992 0.47436 0.47548 0.47881 Eigenvalues --- 0.48556 0.48956 0.49569 0.50334 0.51472 Eigenvalues --- 0.52719 0.53489 0.54985 0.56155 0.60766 Eigenvalues --- 0.62887 0.64590 1.27398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.54843120D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61821 0.38179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 0.00000 -0.00000 2.44832 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 -0.00000 -0.00000 -3.12964 D102 0.02639 -0.00000 -0.00000 0.00000 -0.00000 0.02638 D103 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 -0.00000 -0.00000 -0.00000 -3.11709 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D106 -0.00903 0.00000 0.00000 0.00000 0.00000 -0.00903 D107 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 -0.00000 0.00000 3.12247 D112 -0.01229 -0.00000 0.00000 -0.00000 0.00000 -0.01229 D113 0.00149 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 0.00000 0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-6.108110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719765 2.594760 2 9 0 -3.548497 -0.954812 1.778541 3 9 0 -6.994544 -0.945047 -1.382963 4 8 0 -0.814692 0.222549 -1.278045 5 7 0 -2.097915 2.014385 0.698548 6 7 0 1.549802 -1.063101 0.252818 7 7 0 -1.832645 2.723054 -0.422956 8 7 0 -3.638077 3.568463 0.633352 9 7 0 8.612117 1.019791 -1.665146 10 6 0 -1.509659 -0.228804 -0.144035 11 6 0 -0.881552 -1.592070 0.276930 12 6 0 -1.347312 0.810976 0.992372 13 6 0 -2.997374 -0.431844 -0.467391 14 6 0 -0.813248 -2.562935 -0.906226 15 6 0 0.483066 -1.423762 0.893566 16 6 0 -3.942578 -0.781186 0.494771 17 6 0 -3.470312 -0.266438 -1.769007 18 6 0 2.649735 -0.992380 1.080793 19 6 0 -5.287168 -0.959064 0.221206 20 6 0 -4.810828 -0.435689 -2.096693 21 6 0 -3.181609 2.524983 1.303378 22 6 0 2.404307 -1.311135 2.387663 23 6 0 -5.698484 -0.778892 -1.090252 24 6 0 3.943146 -0.575764 0.505420 25 6 0 -2.782805 3.642499 -0.414628 26 6 0 5.141578 -0.714017 1.215380 27 6 0 3.975137 -0.026175 -0.781503 28 6 0 6.343812 -0.303508 0.662317 29 6 0 5.172770 0.385724 -1.344595 30 6 0 6.363263 0.250430 -0.622586 31 6 0 7.607127 0.675903 -1.200109 32 1 0 -1.539522 -2.010880 1.044100 33 1 0 -0.290299 1.069759 1.080909 34 1 0 -1.704997 0.422728 1.945119 35 1 0 -0.146083 -2.170533 -1.674219 36 1 0 -1.805670 -2.709230 -1.339295 37 1 0 -0.434500 -3.531976 -0.572723 38 1 0 -0.993012 1.173745 -1.371733 39 1 0 -2.753571 -0.004822 -2.537708 40 1 0 -5.985370 -1.226372 1.003889 41 1 0 -5.166848 -0.304956 -3.111198 42 1 0 -3.589743 2.111677 2.214370 43 1 0 3.087511 -1.316098 3.223781 44 1 0 -2.853426 4.391685 -1.189619 45 1 0 5.144381 -1.158003 2.204968 46 1 0 3.046667 0.073424 -1.331426 47 1 0 7.268794 -0.414947 1.216590 48 1 0 5.191268 0.813245 -2.340711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441149 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606275 4.266449 6.290061 0.000000 5 N 5.064291 3.476594 6.088341 2.960449 0.000000 6 N 2.560557 5.322801 8.700320 3.096331 4.793270 7 N 5.959238 4.617081 6.404825 2.831948 1.352905 8 N 7.145835 4.666851 5.975213 4.777037 2.188951 9 N 9.352719 12.792130 15.732390 9.468378 11.012768 10 C 3.850660 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367303 2.390661 3.829337 12 C 3.656330 2.929383 6.373151 2.405145 1.448424 13 C 5.007421 2.370958 4.132677 2.418572 2.855254 14 C 3.925544 4.156395 6.407282 2.810192 5.017722 15 C 1.747182 4.154106 7.831117 3.018345 4.303528 16 C 5.225524 1.354072 3.587092 3.732832 3.355522 17 C 6.241882 3.614563 3.609674 2.744535 3.629663 18 C 2.536185 6.237495 9.954117 4.363762 5.632666 19 C 6.530949 2.334156 2.342795 4.862819 4.386410 20 C 7.387515 4.108576 2.353183 4.131897 4.601753 21 C 5.927803 3.531198 5.813434 4.191329 1.341984 22 C 1.717087 5.994487 10.133609 5.113859 5.846554 23 C 7.486023 3.589340 1.339051 4.988946 4.895539 24 C 3.984184 7.608498 11.105649 5.143450 6.575758 25 C 7.091346 5.150878 6.302539 4.039185 2.087819 26 C 4.712210 8.711633 12.413308 6.524682 7.753809 27 C 4.967131 8.001329 11.024517 4.821916 6.575439 28 C 6.085795 9.976369 13.509496 7.435450 8.754239 29 C 6.286277 9.360102 12.239932 5.990054 7.725920 30 C 6.763711 10.269422 13.432734 7.207874 8.743482 31 C 8.195600 11.661026 14.692505 8.434372 9.979192 32 H 2.780059 2.385511 6.064973 3.302415 4.078476 33 H 3.339803 3.898902 7.421389 2.560745 2.075090 34 H 3.322148 2.307349 6.397363 3.349851 2.059538 35 H 4.385131 4.997595 6.963337 2.516115 5.191649 36 H 4.794217 3.979489 5.480754 3.095339 5.152743 37 H 3.836512 4.676238 7.098089 3.839074 5.928339 38 H 5.209767 4.580991 6.364573 0.972290 2.492699 39 H 6.446276 4.490477 4.494809 2.323296 3.870457 40 H 6.937740 2.571416 2.606653 5.834596 5.070310 41 H 8.340404 5.191427 2.595570 4.751839 5.414042 42 H 5.801148 3.097580 5.820398 4.844241 2.129021 43 H 2.454608 6.801166 11.090880 6.153134 6.660148 44 H 8.040655 6.154521 6.757732 4.641761 3.128502 45 H 4.447792 8.705703 12.659862 7.039024 8.048864 46 H 4.889543 7.363787 10.092862 3.864606 5.861302 47 H 6.789965 10.845323 14.507980 8.483652 9.690473 48 H 7.106665 9.822309 12.349206 6.127784 7.988243 6 7 8 9 10 6 N 0.000000 7 N 5.121776 0.000000 8 N 6.964932 2.256122 0.000000 9 N 7.608766 10.655384 12.721874 0.000000 10 C 3.195911 2.982547 4.421960 10.311311 0.000000 11 C 2.488347 4.473781 5.861448 10.036097 1.558917 12 C 3.528792 2.427909 3.602809 10.310007 1.548845 13 C 4.646933 3.363324 4.198165 11.761043 1.535929 14 C 3.029339 5.405035 6.924161 10.111845 2.552272 15 C 1.295593 4.928674 6.478722 8.865632 2.544699 16 C 5.504930 4.192105 4.362497 12.865813 2.575324 17 C 5.470283 3.664815 4.528348 12.151143 2.546784 18 C 1.378549 6.013106 7.780621 6.865786 4.402705 19 C 6.837834 5.089859 4.836101 14.165604 3.864745 20 C 6.809659 4.652809 4.986153 13.508520 3.841014 21 C 6.030280 2.199810 1.321419 12.254376 3.531822 22 C 2.312847 6.490456 7.962316 7.771447 4.785401 23 C 7.377145 5.258671 5.110341 14.434649 4.329455 24 C 2.455484 6.715940 8.640945 5.390403 5.502296 25 C 6.431146 1.322215 1.354708 11.759534 4.084251 26 C 3.734869 7.945904 9.785741 4.831994 6.806056 27 C 2.833246 6.435616 8.537228 4.834921 5.525434 28 C 4.871058 8.785918 10.706592 3.509047 7.895112 29 C 4.216244 7.442336 9.574608 3.511966 6.817173 30 C 5.065680 8.563097 10.611952 2.595417 7.901999 31 C 6.467327 9.690412 11.755130 1.159536 9.222233 32 H 3.326911 4.964706 5.975091 10.935299 2.142043 33 H 2.936119 2.715480 4.201363 9.316455 2.161850 34 H 3.957940 3.303872 3.918313 10.946842 2.197092 35 H 2.795693 5.325162 7.103167 9.321176 2.823317 36 H 4.062481 5.509094 6.830702 11.069872 2.769257 37 H 3.273273 6.411134 7.882497 10.185935 3.500098 38 H 3.756135 2.001380 4.092848 9.610844 1.934247 39 H 5.236984 3.572337 4.858635 11.445090 2.706872 40 H 7.574271 5.905843 5.351404 15.008519 4.727035 41 H 7.550150 5.245226 5.600194 13.917827 4.710083 42 H 6.351521 3.227485 2.150391 12.850224 3.920035 43 H 3.354874 7.336306 8.706480 7.738168 5.801583 44 H 7.157075 2.100975 2.148626 11.960538 4.924213 45 H 4.091565 8.405206 10.096586 5.634338 7.117407 46 H 2.458073 5.626149 7.794964 5.655194 4.718194 47 H 5.835737 9.765826 11.626158 3.488179 8.885223 48 H 4.848437 7.527318 9.715637 3.493030 7.128372 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082942 0.000000 15 C 1.506901 2.890346 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863952 4.489795 17 C 3.555958 3.645979 1.394717 3.616390 4.904884 18 C 3.670941 4.385920 5.882253 4.290355 2.217115 19 C 4.451208 4.387505 2.448527 4.884615 5.827831 20 C 4.733974 4.805459 2.437880 4.682204 6.159809 21 C 4.826384 2.529662 3.451433 6.031451 5.402811 22 C 3.915480 4.530434 6.172733 4.771726 2.436427 23 C 5.072798 5.079144 2.793635 5.204057 6.524029 24 C 4.935869 5.490822 7.009842 5.344613 3.583562 25 C 5.611927 3.472436 4.080330 6.529031 6.168004 26 C 6.158715 6.669411 8.315881 6.586325 4.723245 27 C 5.211501 5.672382 6.991362 5.420271 4.117483 28 C 7.349477 7.778458 9.410125 7.667389 5.971331 29 C 6.572353 6.939288 8.257672 6.687239 5.502447 30 C 7.529362 7.897802 9.386752 7.713482 6.299076 31 C 8.909715 9.219935 10.687348 9.026581 7.716496 32 H 1.094018 2.828867 2.627411 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173566 2.617410 34 H 2.742321 1.089221 2.867182 4.223692 3.050067 35 H 2.163913 4.176489 3.550963 1.090368 2.747183 36 H 2.171227 4.247189 2.714197 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726995 38 H 3.221839 2.417875 2.722722 3.769853 3.749323 39 H 3.734434 3.886458 2.127910 3.601462 4.925733 40 H 5.168284 5.065817 3.424042 5.673252 6.472388 41 H 5.612471 5.716069 3.422344 5.377192 7.015082 42 H 4.980533 2.865937 3.743293 6.268895 5.552623 43 H 4.951116 5.401046 7.171644 5.816140 3.496374 44 H 6.468723 4.455439 4.879423 7.253233 7.020773 45 H 6.341736 6.891252 8.599825 6.866347 4.849564 46 H 4.559780 5.025045 6.126360 4.693627 3.710014 47 H 8.288349 8.705771 10.403378 8.627839 6.867908 48 H 7.036813 7.339106 8.491963 7.036374 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621677 6.789943 0.000000 19 C 1.383619 2.782380 7.983384 0.000000 20 C 2.754798 1.390326 8.128119 2.423525 0.000000 21 C 3.487646 4.161121 6.813659 4.212251 4.793789 22 C 6.644308 7.271894 1.367388 7.998517 8.540142 23 C 2.365483 2.384967 8.628544 1.386205 1.385151 24 C 7.888407 7.760674 1.475648 9.242640 9.133602 25 C 4.662733 4.193662 7.295949 5.277358 4.855290 26 C 9.112941 9.125325 2.510953 10.478892 10.492745 27 C 8.055379 7.514493 2.481610 9.363012 8.893290 28 C 10.298838 10.110873 3.780989 11.657788 11.491545 29 C 9.372007 8.678036 3.761300 10.661636 10.045526 30 C 10.417442 9.913659 4.270407 11.743399 11.291770 31 C 11.763988 11.131994 5.706261 13.075018 12.499804 32 H 2.754739 3.832049 4.311445 3.978482 4.800755 33 H 4.136267 4.474364 3.591129 5.461128 5.727016 34 H 2.925695 4.169654 4.659751 4.208702 5.169072 35 H 4.587829 3.832110 4.098138 5.611689 4.994799 36 H 3.412848 2.987126 5.353039 4.197508 3.843646 37 H 4.583994 4.616382 4.323907 5.549647 5.573304 38 H 4.000691 2.892917 4.896589 5.052336 4.206134 39 H 3.348493 1.083080 6.577578 3.865397 2.147661 40 H 2.151835 3.864704 8.638617 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383811 4.640796 7.060541 4.035270 5.154162 43 H 7.560144 8.308716 2.211072 8.903830 9.563803 44 H 5.548155 4.734380 8.026687 6.045167 5.287509 45 H 9.254167 9.528920 2.741252 10.620363 10.868865 46 H 7.274263 6.540490 2.666888 8.539878 7.911072 47 H 11.240552 11.147387 4.656993 12.607103 12.525795 48 H 9.695840 8.747316 4.628862 10.931703 10.082723 21 22 23 24 25 21 C 0.000000 22 C 6.862501 0.000000 23 C 4.793717 8.833708 0.000000 24 C 7.811114 2.540008 9.774890 0.000000 25 C 2.087925 7.700483 5.339135 7.992412 0.000000 26 C 8.931646 3.037014 11.082739 1.399785 9.188689 27 C 7.878715 3.763275 9.707773 1.399728 7.698282 28 C 9.957157 4.417220 12.178440 2.421144 10.001296 29 C 9.021299 4.947066 10.936416 2.420534 8.646536 30 C 9.999376 5.212813 12.114618 2.794988 9.757045 31 C 11.228685 6.624935 13.385357 4.230869 10.833667 32 H 4.830914 4.224759 4.834276 5.692924 5.969450 33 H 3.244510 3.825854 6.113913 4.578317 3.881779 34 H 2.647959 4.482020 5.158034 5.913649 4.134852 35 H 6.334696 4.872570 5.753855 4.900603 6.506168 36 H 6.022784 5.793858 4.352268 6.403401 6.492632 37 H 6.910363 4.664209 5.962955 5.391231 7.550670 38 H 3.711067 5.643533 5.102302 5.563286 3.195959 39 H 4.619207 7.250478 3.371472 7.377847 4.220341 40 H 4.692913 8.503452 2.160548 9.962289 5.997876 41 H 5.606979 9.411283 2.142773 9.805369 5.342055 42 H 1.080417 6.904658 4.870596 8.178464 3.147411 43 H 7.598929 1.079762 9.802714 2.944434 8.502136 44 H 3.131663 8.541829 5.902466 8.587322 1.080221 45 H 9.148736 2.750425 11.338869 2.161119 9.630544 46 H 7.193314 4.020106 8.789897 2.144556 6.896489 47 H 10.856410 5.083090 13.175898 3.404638 10.961677 48 H 9.290560 5.885377 11.076338 3.404059 8.677575 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807958 6.138676 8.075137 7.516943 8.387216 33 H 5.718848 4.781589 6.787673 6.016319 6.916869 34 H 6.978560 6.316637 8.182685 7.624124 8.468744 35 H 6.199241 4.730715 7.145902 5.910439 7.024143 36 H 7.666257 6.397472 8.729720 7.633963 8.718069 37 H 6.498528 5.637298 7.608801 6.883723 7.779375 38 H 6.920260 5.144967 7.755555 6.215994 7.451746 39 H 8.770520 6.954152 9.648407 8.025143 9.319309 40 H 11.140746 10.190182 12.368391 11.516003 12.542533 41 H 11.187058 9.438278 12.113410 10.512165 11.808688 42 H 9.231386 8.412673 10.340092 9.613884 10.515460 43 H 2.935194 4.300474 4.264965 5.302316 5.289527 44 H 9.786332 8.143299 10.491125 8.971709 10.120221 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229672 3.324492 0.000000 34 H 9.832202 2.600320 1.779572 0.000000 35 H 8.272801 3.058827 4.255705 4.717502 0.000000 36 H 10.003961 2.497819 4.736507 4.539458 1.776682 37 H 9.097671 2.479703 4.891959 4.857302 1.774825 38 H 8.616246 4.034447 2.553444 3.474544 3.463089 39 H 10.468840 4.281067 4.507419 4.623640 3.497844 40 H 13.900800 4.514714 6.141009 4.682632 6.493149 41 H 12.953330 5.773575 6.576043 6.170922 5.545572 42 H 11.793642 4.750622 3.640969 2.545056 6.731809 43 H 6.630671 5.161702 4.657662 5.256104 5.930986 44 H 11.100915 6.907147 4.770756 5.186337 7.115283 45 H 4.585071 6.837366 5.980149 7.034218 6.637946 46 H 4.601958 5.569612 4.236436 5.782394 3.917461 47 H 2.672986 8.953390 7.704715 9.042200 8.149801 48 H 2.675109 8.045879 6.466905 8.128918 6.150972 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967236 4.805639 0.000000 39 H 3.106209 4.656186 2.418282 0.000000 40 H 5.015903 6.213990 6.027253 4.947688 0.000000 41 H 4.496409 6.265192 4.757436 2.498574 4.295687 42 H 6.249208 7.040900 4.525799 5.268870 4.283324 43 H 6.834157 5.632772 6.630893 8.308576 9.340940 44 H 7.179359 8.307597 3.721484 4.599630 6.795816 45 H 7.954327 6.668976 7.476459 9.284420 11.194581 46 H 5.593604 5.068833 4.187045 5.924863 9.419176 47 H 9.702689 8.500486 8.802318 10.710311 13.280682 48 H 7.897329 7.325026 6.270104 7.989275 11.843295 41 42 43 44 45 41 H 0.000000 42 H 6.057148 0.000000 43 H 10.454129 7.573261 0.000000 44 H 5.576991 4.162660 9.346209 0.000000 45 H 11.632315 9.326083 2.300801 10.309568 0.000000 46 H 8.412645 7.795453 4.762599 7.312906 4.292191 47 H 13.167651 11.193177 4.724829 11.460929 2.458079 48 H 10.446750 9.977015 6.318502 8.879603 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832790 0.0629484 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0791337609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0369502183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 5.77D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000054 -0.000001476 -0.000000888 2 9 0.000000030 -0.000000981 -0.000000383 3 9 0.000000030 0.000000731 -0.000000372 4 8 -0.000000039 0.000000628 0.000000238 5 7 0.000000019 -0.000000407 0.000001125 6 7 -0.000000038 -0.000000136 -0.000000550 7 7 0.000000062 0.000000207 0.000001651 8 7 0.000000069 -0.000000223 0.000002204 9 7 -0.000000009 0.000000916 0.000000498 10 6 0.000000033 0.000000074 -0.000000118 11 6 0.000000032 -0.000000177 -0.000000786 12 6 0.000000073 -0.000000555 0.000000528 13 6 0.000000002 0.000000228 -0.000000128 14 6 -0.000000008 0.000000491 -0.000001321 15 6 -0.000000021 -0.000000422 -0.000000753 16 6 0.000000030 -0.000000271 -0.000000393 17 6 -0.000000039 0.000000964 -0.000000035 18 6 0.000000043 -0.000000673 -0.000000539 19 6 0.000000006 -0.000000148 -0.000000388 20 6 0.000000030 0.000001148 -0.000000115 21 6 -0.000000073 -0.000000698 0.000001352 22 6 -0.000000020 -0.000001266 -0.000000678 23 6 -0.000000087 0.000000579 -0.000000328 24 6 0.000000013 -0.000000282 -0.000000306 25 6 -0.000000145 0.000000066 0.000002054 26 6 0.000000001 -0.000000657 -0.000000379 27 6 0.000000020 0.000000415 -0.000000033 28 6 0.000000042 -0.000000367 -0.000000214 29 6 -0.000000036 0.000000741 0.000000201 30 6 -0.000000039 0.000000332 0.000000113 31 6 -0.000000026 0.000000633 0.000000362 32 1 0.000000016 -0.000000562 -0.000001043 33 1 0.000000007 -0.000000625 0.000000671 34 1 0.000000001 -0.000001085 0.000000314 35 1 -0.000000010 0.000000906 -0.000001150 36 1 0.000000004 0.000000718 -0.000001406 37 1 0.000000000 0.000000300 -0.000001886 38 1 -0.000000023 0.000000748 0.000000710 39 1 -0.000000056 0.000001354 0.000000086 40 1 -0.000000002 -0.000000564 -0.000000542 41 1 -0.000000033 0.000001679 -0.000000045 42 1 0.000000046 -0.000001241 0.000001237 43 1 0.000000042 -0.000001780 -0.000000688 44 1 -0.000000015 0.000000637 0.000002510 45 1 0.000000039 -0.000001230 -0.000000651 46 1 -0.000000020 0.000000736 0.000000070 47 1 0.000000020 -0.000000689 -0.000000265 48 1 -0.000000029 0.000001286 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002510 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000025 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 34 64 85 88 128 DE= -8.19D-12 DEPred=-6.11D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00223 0.00235 0.00274 0.00391 0.00463 Eigenvalues --- 0.00569 0.01045 0.01213 0.01507 0.01607 Eigenvalues --- 0.01702 0.01834 0.01923 0.01984 0.02100 Eigenvalues --- 0.02148 0.02158 0.02178 0.02178 0.02192 Eigenvalues --- 0.02206 0.02212 0.02221 0.02242 0.02273 Eigenvalues --- 0.02277 0.02284 0.02344 0.02393 0.02464 Eigenvalues --- 0.02522 0.02957 0.03273 0.03868 0.04752 Eigenvalues --- 0.04870 0.05079 0.05321 0.05601 0.05682 Eigenvalues --- 0.05685 0.05802 0.06472 0.06726 0.07769 Eigenvalues --- 0.07935 0.08272 0.08950 0.09257 0.12175 Eigenvalues --- 0.13345 0.14152 0.15279 0.15654 0.15690 Eigenvalues --- 0.15921 0.15963 0.15980 0.15990 0.16005 Eigenvalues --- 0.16013 0.16040 0.16094 0.16464 0.16875 Eigenvalues --- 0.17512 0.18777 0.20311 0.21408 0.21930 Eigenvalues --- 0.22437 0.22724 0.22874 0.23413 0.23748 Eigenvalues --- 0.24163 0.24246 0.24559 0.24879 0.25231 Eigenvalues --- 0.25547 0.25896 0.26394 0.27034 0.27243 Eigenvalues --- 0.28376 0.28887 0.29763 0.31268 0.31398 Eigenvalues --- 0.32141 0.33006 0.33574 0.34031 0.34364 Eigenvalues --- 0.34523 0.34613 0.34779 0.34844 0.35280 Eigenvalues --- 0.35411 0.35436 0.35505 0.35527 0.35642 Eigenvalues --- 0.35668 0.35770 0.36014 0.36184 0.36440 Eigenvalues --- 0.36873 0.38644 0.41430 0.41859 0.42385 Eigenvalues --- 0.43015 0.43681 0.44230 0.45897 0.46259 Eigenvalues --- 0.46737 0.47122 0.47456 0.47569 0.47885 Eigenvalues --- 0.48601 0.49088 0.49599 0.50435 0.51542 Eigenvalues --- 0.52691 0.53506 0.54931 0.56257 0.60737 Eigenvalues --- 0.63027 0.64438 1.27468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.05106405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22954329D-03 Quartic linear search produced a step of -0.57668. Iteration 1 RMS(Cart)= 0.00005218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44832 -0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 -0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00000 0.00000 1.87699 A3 2.09642 0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 0.00000 2.26943 A6 1.95432 0.00000 -0.00000 0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93026 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90262 A20 1.87595 0.00000 0.00000 -0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 0.00000 1.93329 A22 1.89782 0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 -0.00000 0.00000 -0.00000 1.92885 A32 1.91961 0.00000 -0.00000 0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 0.00000 1.98577 A37 2.11483 0.00000 -0.00000 0.00000 -0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 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-3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-8.361274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719824 2.594748 2 9 0 -3.548480 -0.954776 1.778559 3 9 0 -6.994564 -0.945021 -1.382904 4 8 0 -0.814700 0.222507 -1.278079 5 7 0 -2.097876 2.014384 0.698507 6 7 0 1.549792 -1.063110 0.252818 7 7 0 -1.832609 2.723036 -0.423008 8 7 0 -3.638019 3.568480 0.633309 9 7 0 8.612092 1.019883 -1.665099 10 6 0 -1.509656 -0.228824 -0.144053 11 6 0 -0.881560 -1.592091 0.276923 12 6 0 -1.347283 0.810970 0.992338 13 6 0 -2.997377 -0.431852 -0.467387 14 6 0 -0.813261 -2.562967 -0.906226 15 6 0 0.483059 -1.423789 0.893560 16 6 0 -3.942574 -0.781167 0.494791 17 6 0 -3.470329 -0.266462 -1.769000 18 6 0 2.649725 -0.992399 1.080793 19 6 0 -5.287169 -0.959033 0.221245 20 6 0 -4.810851 -0.435702 -2.096668 21 6 0 -3.181557 2.525002 1.303343 22 6 0 2.404301 -1.311181 2.387657 23 6 0 -5.698499 -0.778877 -1.090211 24 6 0 3.943133 -0.575762 0.505428 25 6 0 -2.782757 3.642493 -0.414680 26 6 0 5.141572 -0.714064 1.215367 27 6 0 3.975113 -0.026102 -0.781464 28 6 0 6.343803 -0.303533 0.662314 29 6 0 5.172743 0.385820 -1.344547 30 6 0 6.363243 0.250479 -0.622558 31 6 0 7.607103 0.675975 -1.200071 32 1 0 -1.539534 -2.010890 1.044095 33 1 0 -0.290266 1.069741 1.080860 34 1 0 -1.704962 0.422738 1.945094 35 1 0 -0.146087 -2.170578 -1.674218 36 1 0 -1.805682 -2.709253 -1.339298 37 1 0 -0.434526 -3.532009 -0.572713 38 1 0 -0.993006 1.173704 -1.371774 39 1 0 -2.753593 -0.004867 -2.537713 40 1 0 -5.985366 -1.226319 1.003941 41 1 0 -5.166881 -0.304981 -3.111171 42 1 0 -3.589686 2.111711 2.214344 43 1 0 3.087507 -1.316154 3.223773 44 1 0 -2.853377 4.391671 -1.189679 45 1 0 5.144382 -1.158110 2.204928 46 1 0 3.046639 0.073533 -1.331373 47 1 0 7.268790 -0.415010 1.216570 48 1 0 5.191234 0.813397 -2.340639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740245 4.676584 0.000000 4 O 4.606302 4.266449 6.290058 0.000000 5 N 5.064320 3.476589 6.088342 2.960449 0.000000 6 N 2.560557 5.322781 8.700319 3.096332 4.793233 7 N 5.959272 4.617078 6.404828 2.831949 1.352905 8 N 7.145862 4.666846 5.975215 4.777036 2.188951 9 N 9.352718 12.792090 15.732393 9.468368 11.012678 10 C 3.850675 2.894865 5.668501 1.404521 2.467365 11 C 2.837047 3.126267 6.367303 2.390663 3.829337 12 C 3.656358 2.929380 6.373151 2.405146 1.448424 13 C 5.007424 2.370958 4.132677 2.418571 2.855255 14 C 3.925531 4.156413 6.407298 2.810185 5.017723 15 C 1.747182 4.154095 7.831114 3.018357 4.303522 16 C 5.225518 1.354072 3.587092 3.732831 3.355520 17 C 6.241886 3.614563 3.609674 2.744533 3.629667 18 C 2.536184 6.237471 9.954113 4.363773 5.632637 19 C 6.530939 2.334156 2.342795 4.862817 4.386408 20 C 7.387514 4.108576 2.353183 4.131894 4.601756 21 C 5.927827 3.531192 5.813433 4.191329 1.341984 22 C 1.717087 5.994466 10.133601 5.113881 5.846554 23 C 7.486015 3.589340 1.339051 4.988944 4.895540 24 C 3.984183 7.608468 11.105646 5.143453 6.575707 25 C 7.091377 5.150875 6.302544 4.039185 2.087819 26 C 4.712211 8.711609 12.413305 6.524692 7.753785 27 C 4.967129 8.001288 11.024517 4.821902 6.575340 28 C 6.085795 9.976341 13.509495 7.435456 8.754198 29 C 6.286275 9.360060 12.239933 5.990038 7.725813 30 C 6.763709 10.269385 13.432735 7.207868 8.743404 31 C 8.195599 11.660988 14.692507 8.434363 9.979106 32 H 2.780057 2.385514 6.064961 3.302414 4.078481 33 H 3.339843 3.898899 7.421389 2.560748 2.075090 34 H 3.322166 2.307344 6.397361 3.349851 2.059538 35 H 4.385117 4.997612 6.963367 2.516112 5.191648 36 H 4.794207 3.979519 5.480776 3.095321 5.152744 37 H 3.836488 4.676251 7.098099 3.839070 5.928340 38 H 5.209797 4.580990 6.364575 0.972290 2.492698 39 H 6.446285 4.490477 4.494809 2.323292 3.870461 40 H 6.937726 2.571416 2.606653 5.834595 5.070308 41 H 8.340403 5.191427 2.595570 4.751836 5.414046 42 H 5.801166 3.097572 5.820395 4.844240 2.129021 43 H 2.454609 6.801144 11.090869 6.153159 6.660154 44 H 8.040688 6.154518 6.757740 4.641762 3.128502 45 H 4.447793 8.705687 12.659856 7.039041 8.048871 46 H 4.889540 7.363741 10.092862 3.864579 5.861173 47 H 6.789966 10.845299 14.507979 8.483661 9.690447 48 H 7.106662 9.822262 12.349209 6.127758 7.988110 6 7 8 9 10 6 N 0.000000 7 N 5.121745 0.000000 8 N 6.964896 2.256122 0.000000 9 N 7.608767 10.655294 12.721762 0.000000 10 C 3.195898 2.982548 4.421961 10.311286 0.000000 11 C 2.488347 4.473782 5.861448 10.036099 1.558917 12 C 3.528754 2.427909 3.602809 10.309935 1.548845 13 C 4.646926 3.363328 4.198167 11.761029 1.535929 14 C 3.029352 5.405034 6.924165 10.111873 2.552272 15 C 1.295593 4.928674 6.478716 8.865633 2.544699 16 C 5.504918 4.192105 4.362495 12.865789 2.575324 17 C 5.470284 3.664822 4.528354 12.151146 2.546784 18 C 1.378548 6.013085 7.780590 6.865786 4.402698 19 C 6.837826 5.089861 4.836100 14.165587 3.864745 20 C 6.809662 4.652815 4.986159 13.508529 3.841014 21 C 6.030241 2.199810 1.321419 12.254272 3.531822 22 C 2.312848 6.490466 7.962314 7.771445 4.785406 23 C 7.377143 5.258675 5.110344 14.434647 4.329455 24 C 2.455484 6.715896 8.640889 5.390402 5.502282 25 C 6.431114 1.322214 1.354708 11.759430 4.084253 26 C 3.734865 7.945888 9.785714 4.831994 6.806050 27 C 2.833251 6.435518 8.537118 4.834921 5.525404 28 C 4.871056 8.785883 10.706544 3.509047 7.895101 29 C 4.216248 7.442228 9.574485 3.511967 6.817142 30 C 5.065680 8.563023 10.611861 2.595418 7.901977 31 C 6.467328 9.690328 11.755026 1.159536 9.222209 32 H 3.326912 4.964710 5.975094 10.935302 2.142043 33 H 2.936072 2.715479 4.201363 9.316369 2.161850 34 H 3.957899 3.303872 3.918313 10.946765 2.197092 35 H 2.795704 5.325161 7.103172 9.321203 2.823320 36 H 4.062490 5.509091 6.830708 11.069897 2.769255 37 H 3.273299 6.411134 7.882500 10.185987 3.500098 38 H 3.756123 2.001380 4.092848 9.610807 1.934247 39 H 5.236990 3.572345 4.858642 11.445102 2.706870 40 H 7.574261 5.905843 5.351401 15.008496 4.727035 41 H 7.550157 5.245234 5.600201 13.917847 4.710083 42 H 6.351481 3.227485 2.150391 12.850118 3.920034 43 H 3.354874 7.336321 8.706484 7.738163 5.801590 44 H 7.157047 2.100975 2.148626 11.960433 4.924215 45 H 4.091557 8.405221 10.096594 5.634339 7.117409 46 H 2.458082 5.626016 7.794824 5.655194 4.718153 47 H 5.835734 9.765808 11.626129 3.488178 8.885217 48 H 4.848443 7.527177 9.715480 3.493030 7.128334 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532027 3.908090 3.082952 0.000000 15 C 1.506900 2.890338 3.866464 2.493471 0.000000 16 C 3.174094 3.085123 1.393272 3.863969 4.489789 17 C 3.555956 3.645980 1.394717 3.616396 4.904886 18 C 3.670941 4.385891 5.882247 4.290361 2.217115 19 C 4.451209 4.387504 2.448527 4.884634 5.827824 20 C 4.733973 4.805460 2.437880 4.682214 6.159809 21 C 4.826384 2.529662 3.451433 6.031454 5.402803 22 C 3.915480 4.530433 6.172732 4.771723 2.436427 23 C 5.072798 5.079144 2.793635 5.204073 6.524026 24 C 4.935869 5.490775 7.009833 5.344627 3.583562 25 C 5.611928 3.472436 4.080334 6.529032 6.168002 26 C 6.158711 6.669386 8.315876 6.586322 4.723242 27 C 5.211505 5.672299 6.991344 5.420312 4.117485 28 C 7.349474 7.778421 9.410118 7.667394 5.971329 29 C 6.572357 6.939202 8.257654 6.687280 5.502449 30 C 7.529363 7.897738 9.386739 7.713505 6.299076 31 C 8.909716 9.219866 10.687334 9.026607 7.716496 32 H 1.094018 2.828874 2.627403 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173559 2.617404 34 H 2.742320 1.089221 2.867180 4.223693 3.050052 35 H 2.163913 4.176484 3.550980 1.090368 2.747181 36 H 2.171227 4.247190 2.714207 1.092635 3.446217 37 H 2.164487 4.705739 4.023714 1.092572 2.726997 38 H 3.221839 2.417874 2.722724 3.769848 3.749330 39 H 3.734430 3.886458 2.127909 3.601460 4.925737 40 H 5.168286 5.065815 3.424042 5.673273 6.472379 41 H 5.612469 5.716070 3.422344 5.377200 7.015085 42 H 4.980532 2.865937 3.743291 6.268900 5.552610 43 H 4.951117 5.401049 7.171643 5.816135 3.496374 44 H 6.468724 4.455439 4.879427 7.253234 7.020773 45 H 6.341728 6.891253 8.599823 6.866325 4.849558 46 H 4.559788 5.024937 6.126337 4.693688 3.710019 47 H 8.288345 8.705747 10.403373 8.627835 6.867905 48 H 7.036819 7.339002 8.491941 7.036429 6.134489 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621663 6.789946 0.000000 19 C 1.383619 2.782381 7.983372 0.000000 20 C 2.754798 1.390326 8.128121 2.423525 0.000000 21 C 3.487643 4.161124 6.813625 4.212248 4.793791 22 C 6.644296 7.271899 1.367388 7.998504 8.540143 23 C 2.365483 2.384967 8.628540 1.386205 1.385151 24 C 7.888389 7.760677 1.475648 9.242626 9.133606 25 C 4.662733 4.193670 7.295925 5.277359 4.855298 26 C 9.112927 9.125329 2.510952 10.478880 10.492749 27 C 8.055354 7.514493 2.481610 9.362995 8.893295 28 C 10.298822 10.110877 3.780988 11.657776 11.491551 29 C 9.371981 8.678037 3.761300 10.661618 10.045532 30 C 10.417420 9.913662 4.270406 11.743383 11.291777 31 C 11.763965 11.131998 5.706261 13.075001 12.499812 32 H 2.754733 3.832036 4.311446 3.978474 4.800741 33 H 4.136265 4.474365 3.591096 5.461127 5.727017 34 H 2.925692 4.169654 4.659713 4.208700 5.169071 35 H 4.587851 3.832130 4.098141 5.611715 4.994824 36 H 3.412874 2.987126 5.353044 4.197537 3.843654 37 H 4.584005 4.616384 4.323923 5.549660 5.573308 38 H 4.000692 2.892921 4.896589 5.052337 4.206137 39 H 3.348493 1.083080 6.577587 3.865397 2.147661 40 H 2.151835 3.864705 8.638601 1.082374 3.408568 41 H 3.837791 2.163607 8.896315 3.398124 1.083080 42 H 3.383805 4.640796 7.060502 4.035265 5.154161 43 H 7.560132 8.308722 2.211071 8.903815 9.563804 44 H 5.548156 4.734389 8.026667 6.045170 5.287519 45 H 9.254157 9.528924 2.741251 10.620353 10.868867 46 H 7.274234 6.540488 2.666889 8.539858 7.911077 47 H 11.240539 11.147393 4.656992 12.607091 12.525801 48 H 9.695811 8.747316 4.628862 10.931683 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793716 8.833701 0.000000 24 C 7.811057 2.540007 9.774886 0.000000 25 C 2.087925 7.700490 5.339139 7.992363 0.000000 26 C 8.931616 3.037016 11.082736 1.399784 9.188669 27 C 7.878609 3.763271 9.707769 1.399728 7.698177 28 C 9.957108 4.417221 12.178437 2.421143 10.001256 29 C 9.021183 4.947063 10.936412 2.420534 8.646418 30 C 9.999288 5.212811 12.114615 2.794988 9.756961 31 C 11.228587 6.624933 13.385355 4.230868 10.833571 32 H 4.830917 4.224759 4.834264 5.692925 5.969453 33 H 3.244510 3.825859 6.113913 4.578260 3.881778 34 H 2.647960 4.482006 5.158032 5.913596 4.134852 35 H 6.334699 4.872563 5.753883 4.900615 6.506170 36 H 6.022791 5.793855 4.352289 6.403412 6.492632 37 H 6.910365 4.664205 5.962965 5.391261 7.550672 38 H 3.711066 5.643551 5.102305 5.563272 3.195959 39 H 4.619210 7.250489 3.371472 7.377857 4.220350 40 H 4.692908 8.503433 2.160548 9.962271 5.997876 41 H 5.606982 9.411287 2.142773 9.805379 5.342065 42 H 1.080417 6.904644 4.870593 8.178403 3.147411 43 H 7.598927 1.079762 9.802705 2.944432 8.502148 44 H 3.131663 8.541840 5.902472 8.587277 1.080221 45 H 9.148739 2.750430 11.338864 2.161118 9.630559 46 H 7.193181 4.020101 8.789892 2.144556 6.896351 47 H 10.856378 5.083092 13.175896 3.404637 10.961656 48 H 9.290415 5.885373 11.076335 3.404059 8.677420 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807956 6.138680 8.075136 7.516947 8.387217 33 H 5.718821 4.781483 6.787630 6.016212 6.916792 34 H 6.978527 6.316552 8.182640 7.624036 8.468674 35 H 6.199232 4.730759 7.145902 5.910483 7.024165 36 H 7.666253 6.397506 8.729722 7.633998 8.718089 37 H 6.498532 5.637365 7.608817 6.883791 7.779420 38 H 6.920262 5.144921 7.755547 6.215945 7.451717 39 H 8.770530 6.954161 9.648419 8.025153 9.319320 40 H 11.140729 10.190159 12.368372 11.515979 12.542511 41 H 11.187067 9.438292 12.113423 10.512183 11.808704 42 H 9.231350 8.412568 10.340039 9.613769 10.515370 43 H 2.935198 4.300466 4.264966 5.302308 5.289523 44 H 9.786316 8.143196 10.491088 8.971590 10.120138 45 H 1.084627 3.401055 2.132738 3.870827 3.385916 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793697 0.000000 33 H 8.229589 3.324502 0.000000 34 H 9.832128 2.600329 1.779572 0.000000 35 H 8.272826 3.058827 4.255691 4.717499 0.000000 36 H 10.003984 2.497821 4.736502 4.539465 1.776682 37 H 9.097721 2.479701 4.891955 4.857302 1.774826 38 H 8.616212 4.034446 2.553442 3.474542 3.463086 39 H 10.468852 4.281053 4.507420 4.623639 3.497858 40 H 13.900777 4.514707 6.141007 4.682629 6.493176 41 H 12.953349 5.773561 6.576044 6.170921 5.545597 42 H 11.793543 4.750626 3.640970 2.545056 6.731812 43 H 6.630666 5.161702 4.657674 5.256094 5.930978 44 H 11.100818 6.907150 4.770755 5.186337 7.115286 45 H 4.585072 6.837361 5.980155 7.034210 6.637917 46 H 4.601958 5.569618 4.236299 5.782291 3.917534 47 H 2.672986 8.953388 7.704689 9.042167 8.149790 48 H 2.675109 8.045885 6.466777 8.128815 6.151034 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967222 4.805636 0.000000 39 H 3.106193 4.656181 2.418287 0.000000 40 H 5.015937 6.214006 6.027253 4.947688 0.000000 41 H 4.496411 6.265194 4.757440 2.498575 4.295687 42 H 6.249219 7.040902 4.525798 5.268871 4.283317 43 H 6.834153 5.632765 6.630916 8.308589 9.340918 44 H 7.179357 8.307598 3.721485 4.599641 6.795817 45 H 7.954306 6.668951 7.476476 9.284430 11.194566 46 H 5.593655 5.068926 4.186973 5.924871 9.419151 47 H 9.702683 8.500489 8.802319 10.710323 13.280666 48 H 7.897378 7.325114 6.270036 7.989284 11.843270 41 42 43 44 45 41 H 0.000000 42 H 6.057149 0.000000 43 H 10.454133 7.573250 0.000000 44 H 5.577004 4.162660 9.346226 0.000000 45 H 11.632321 9.326080 2.300817 10.309587 0.000000 46 H 8.412660 7.795325 4.762589 7.312768 4.292190 47 H 13.167663 11.193140 4.724834 11.460911 2.458081 48 H 10.446771 9.976875 6.318492 8.879443 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832786 0.0629488 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0804116651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0382281045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 363 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2059 124. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000052 -0.000001349 -0.000000908 2 9 0.000000051 -0.000000971 -0.000000345 3 9 -0.000000001 0.000000738 -0.000000361 4 8 0.000000212 0.000000667 0.000000382 5 7 -0.000000027 -0.000000412 0.000001239 6 7 -0.000000021 -0.000000234 -0.000000701 7 7 0.000000123 0.000000267 0.000001682 8 7 0.000000112 -0.000000367 0.000002189 9 7 -0.000000038 0.000000876 0.000000504 10 6 -0.000000096 0.000000105 -0.000000005 11 6 0.000000027 -0.000000179 -0.000000890 12 6 0.000000027 -0.000000676 0.000000598 13 6 -0.000000004 0.000000219 -0.000000244 14 6 -0.000000081 0.000000544 -0.000001326 15 6 -0.000000024 -0.000000345 -0.000000677 16 6 -0.000000014 -0.000000333 -0.000000466 17 6 -0.000000018 0.000001003 -0.000000005 18 6 0.000000004 -0.000000590 -0.000000561 19 6 -0.000000014 -0.000000146 -0.000000407 20 6 -0.000000005 0.000001110 -0.000000117 21 6 -0.000000060 -0.000000671 0.000001371 22 6 -0.000000031 -0.000001407 -0.000000592 23 6 -0.000000037 0.000000561 -0.000000297 24 6 0.000000049 -0.000000324 -0.000000334 25 6 -0.000000196 0.000000135 0.000001980 26 6 0.000000034 -0.000000571 -0.000000307 27 6 0.000000024 0.000000330 -0.000000068 28 6 0.000000044 -0.000000357 -0.000000298 29 6 0.000000082 0.000000725 0.000000218 30 6 -0.000000009 0.000000335 0.000000085 31 6 -0.000000099 0.000000637 0.000000414 32 1 0.000000084 -0.000000602 -0.000000950 33 1 0.000000027 -0.000000606 0.000000643 34 1 0.000000025 -0.000001064 0.000000267 35 1 -0.000000019 0.000000896 -0.000001155 36 1 0.000000011 0.000000719 -0.000001402 37 1 0.000000007 0.000000295 -0.000001883 38 1 -0.000000078 0.000000761 0.000000648 39 1 -0.000000099 0.000001377 0.000000094 40 1 0.000000012 -0.000000583 -0.000000549 41 1 -0.000000037 0.000001693 -0.000000064 42 1 0.000000054 -0.000001240 0.000001158 43 1 0.000000037 -0.000001781 -0.000000687 44 1 -0.000000021 0.000000658 0.000002488 45 1 0.000000025 -0.000001166 -0.000000626 46 1 -0.000000053 0.000000734 0.000000049 47 1 -0.000000000 -0.000000652 -0.000000241 48 1 -0.000000041 0.000001241 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002488 RMS 0.000000702 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 0.000000060 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 34 64 85 88 129 DE= 5.05D-11 DEPred=-8.36D-12 R=-6.04D+00 Trust test=-6.04D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00235 0.00261 0.00266 0.00404 0.00455 Eigenvalues --- 0.00569 0.01047 0.01185 0.01508 0.01604 Eigenvalues --- 0.01705 0.01834 0.01924 0.01979 0.02100 Eigenvalues --- 0.02149 0.02159 0.02178 0.02179 0.02192 Eigenvalues --- 0.02204 0.02212 0.02222 0.02242 0.02273 Eigenvalues --- 0.02277 0.02284 0.02342 0.02397 0.02469 Eigenvalues --- 0.02522 0.02963 0.03265 0.03869 0.04752 Eigenvalues --- 0.04874 0.05086 0.05327 0.05600 0.05684 Eigenvalues --- 0.05692 0.05812 0.06467 0.06740 0.07806 Eigenvalues --- 0.07898 0.08271 0.08983 0.09253 0.12191 Eigenvalues --- 0.13307 0.14149 0.15274 0.15657 0.15699 Eigenvalues --- 0.15921 0.15960 0.15980 0.15990 0.16005 Eigenvalues --- 0.16013 0.16039 0.16095 0.16444 0.16880 Eigenvalues --- 0.17544 0.18751 0.20341 0.21450 0.21926 Eigenvalues --- 0.22442 0.22730 0.22863 0.23425 0.23777 Eigenvalues --- 0.24162 0.24240 0.24556 0.24877 0.25229 Eigenvalues --- 0.25551 0.25895 0.26391 0.27050 0.27238 Eigenvalues --- 0.28361 0.28921 0.29769 0.31286 0.31468 Eigenvalues --- 0.32163 0.33006 0.33586 0.34039 0.34365 Eigenvalues --- 0.34525 0.34609 0.34779 0.34843 0.35276 Eigenvalues --- 0.35398 0.35439 0.35504 0.35531 0.35642 Eigenvalues --- 0.35665 0.35780 0.36007 0.36201 0.36380 Eigenvalues --- 0.36878 0.38551 0.41447 0.41896 0.42398 Eigenvalues --- 0.43010 0.43723 0.44204 0.45869 0.46260 Eigenvalues --- 0.46743 0.46998 0.47458 0.47566 0.47886 Eigenvalues --- 0.48631 0.48968 0.49571 0.50337 0.51493 Eigenvalues --- 0.52705 0.53493 0.54972 0.56236 0.60767 Eigenvalues --- 0.62901 0.64522 1.27448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.25495893D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35119163D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011278 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 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44832 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90262 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 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0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000616 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-9.174972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719681 2.594771 2 9 0 -3.548507 -0.954853 1.778522 3 9 0 -6.994528 -0.945086 -1.383011 4 8 0 -0.814691 0.222601 -1.278018 5 7 0 -2.097963 2.014387 0.698590 6 7 0 1.549815 -1.063088 0.252814 7 7 0 -1.832693 2.723078 -0.422900 8 7 0 -3.638146 3.568443 0.633406 9 7 0 8.612160 1.019658 -1.665193 10 6 0 -1.509664 -0.228780 -0.144023 11 6 0 -0.881541 -1.592044 0.276927 12 6 0 -1.347343 0.810984 0.992402 13 6 0 -2.997373 -0.431836 -0.467395 14 6 0 -0.813222 -2.562893 -0.906243 15 6 0 0.483073 -1.423725 0.893566 16 6 0 -3.942580 -0.781212 0.494752 17 6 0 -3.470304 -0.266413 -1.769012 18 6 0 2.649743 -0.992348 1.080794 19 6 0 -5.287165 -0.959106 0.221172 20 6 0 -4.810814 -0.435679 -2.096712 21 6 0 -3.181669 2.524958 1.303419 22 6 0 2.404305 -1.311062 2.387672 23 6 0 -5.698473 -0.778916 -1.090285 24 6 0 3.943162 -0.575761 0.505414 25 6 0 -2.782867 3.642508 -0.414566 26 6 0 5.141584 -0.713966 1.215400 27 6 0 3.975169 -0.026253 -0.781542 28 6 0 6.343825 -0.303491 0.662326 29 6 0 5.172808 0.385612 -1.344645 30 6 0 6.363293 0.250366 -0.622612 31 6 0 7.607163 0.675801 -1.200146 32 1 0 -1.539508 -2.010871 1.044090 33 1 0 -0.290334 1.069782 1.080953 34 1 0 -1.705031 0.422717 1.945140 35 1 0 -0.146061 -2.170472 -1.674230 36 1 0 -1.805641 -2.709195 -1.339315 37 1 0 -0.434461 -3.531933 -0.572752 38 1 0 -0.993025 1.173795 -1.371694 39 1 0 -2.753562 -0.004772 -2.537703 40 1 0 -5.985369 -1.226440 1.003845 41 1 0 -5.166827 -0.304932 -3.111218 42 1 0 -3.589805 2.111630 2.214399 43 1 0 3.087505 -1.316007 3.223794 44 1 0 -2.853493 4.391706 -1.189545 45 1 0 5.144376 -1.157888 2.205016 46 1 0 3.046706 0.073312 -1.331484 47 1 0 7.268799 -0.414892 1.216619 48 1 0 5.191319 0.813071 -2.340788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606247 4.266449 6.290063 0.000000 5 N 5.064243 3.476596 6.088340 2.960449 0.000000 6 N 2.560557 5.322817 8.700324 3.096341 4.793312 7 N 5.959189 4.617083 6.404825 2.831950 1.352904 8 N 7.145786 4.666855 5.975214 4.777039 2.188951 9 N 9.352721 12.792173 15.732404 9.468406 11.012887 10 C 3.850636 2.894864 5.668501 1.404521 2.467364 11 C 2.837049 3.126261 6.367303 2.390661 3.829337 12 C 3.656285 2.929384 6.373151 2.405144 1.448424 13 C 5.007407 2.370958 4.132678 2.418573 2.855252 14 C 3.925566 4.156385 6.407272 2.810195 5.017721 15 C 1.747183 4.154110 7.831118 3.018337 4.303530 16 C 5.225514 1.354072 3.587092 3.732833 3.355522 17 C 6.241871 3.614563 3.609674 2.744538 3.629659 18 C 2.536185 6.237510 9.954121 4.363759 5.632694 19 C 6.530944 2.334156 2.342795 4.862820 4.386410 20 C 7.387508 4.108576 2.353183 4.131900 4.601749 21 C 5.927756 3.531201 5.813433 4.191330 1.341984 22 C 1.717087 5.994491 10.133609 5.113838 5.846539 23 C 7.486018 3.589341 1.339051 4.988949 4.895538 24 C 3.984184 7.608523 11.105656 5.143459 6.575816 25 C 7.091296 5.150880 6.302539 4.039187 2.087819 26 C 4.712210 8.711649 12.413314 6.524684 7.753840 27 C 4.967134 8.001370 11.024530 4.821947 6.575555 28 C 6.085796 9.976392 13.509504 7.435459 8.754293 29 C 6.286279 9.360147 12.239947 5.990088 7.726048 30 C 6.763712 10.269458 13.432746 7.207897 8.743579 31 C 8.195602 11.661067 14.692518 8.434399 9.979302 32 H 2.780064 2.385507 6.064978 3.302415 4.078473 33 H 3.339748 3.898903 7.421389 2.560744 2.075090 34 H 3.322107 2.307350 6.397362 3.349850 2.059537 35 H 4.385149 4.997586 6.963324 2.516118 5.191650 36 H 4.794235 3.979473 5.480742 3.095346 5.152740 37 H 3.836551 4.676228 7.098081 3.839075 5.928339 38 H 5.209730 4.580993 6.364576 0.972290 2.492700 39 H 6.446265 4.490478 4.494808 2.323301 3.870452 40 H 6.937737 2.571416 2.606653 5.834598 5.070312 41 H 8.340397 5.191427 2.595570 4.751842 5.414038 42 H 5.801104 3.097582 5.820396 4.844240 2.129020 43 H 2.454607 6.801169 11.090879 6.153110 6.660124 44 H 8.040605 6.154523 6.757733 4.641764 3.128502 45 H 4.447791 8.705707 12.659866 7.039017 8.048858 46 H 4.889546 7.363837 10.092877 3.864652 5.861449 47 H 6.789965 10.845341 14.507986 8.483656 9.690510 48 H 7.106668 9.822364 12.349223 6.127829 7.988404 6 7 8 9 10 6 N 0.000000 7 N 5.121816 0.000000 8 N 6.964974 2.256122 0.000000 9 N 7.608765 10.655509 12.722023 0.000000 10 C 3.195929 2.982547 4.421961 10.311347 0.000000 11 C 2.488346 4.473782 5.861448 10.036094 1.558918 12 C 3.528833 2.427910 3.602809 10.310095 1.548844 13 C 4.646945 3.363323 4.198165 11.761072 1.535929 14 C 3.029319 5.405037 6.924160 10.111800 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504942 4.192106 4.362499 12.865845 2.575323 17 C 5.470289 3.664811 4.528345 12.151160 2.546785 18 C 1.378549 6.013129 7.780650 6.865787 4.402713 19 C 6.837843 5.089861 4.836104 14.165631 3.864744 20 C 6.809663 4.652806 4.986150 13.508532 3.841014 21 C 6.030322 2.199810 1.321419 12.254509 3.531821 22 C 2.312847 6.490435 7.962301 7.771450 4.785391 23 C 7.377151 5.258671 5.110341 14.434667 4.329455 24 C 2.455485 6.715996 8.641009 5.390403 5.502315 25 C 6.431186 1.322215 1.354708 11.759679 4.084251 26 C 3.734872 7.945932 9.785776 4.831994 6.806067 27 C 2.833243 6.435736 8.537358 4.834920 5.525472 28 C 4.871060 8.785971 10.706655 3.509047 7.895130 29 C 4.216241 7.442473 9.574759 3.511966 6.817214 30 C 5.065679 8.563199 10.612069 2.595417 7.902030 31 C 6.467326 9.690528 11.755266 1.159536 9.222267 32 H 3.326909 4.964704 5.975089 10.935295 2.142043 33 H 2.936171 2.715480 4.201363 9.316557 2.161850 34 H 3.957979 3.303872 3.918313 10.946929 2.197092 35 H 2.795673 5.325165 7.103167 9.321128 2.823316 36 H 4.062466 5.509096 6.830699 11.069829 2.769257 37 H 3.273241 6.411136 7.882496 10.185861 3.500098 38 H 3.756156 2.001382 4.092851 9.610904 1.934247 39 H 5.236991 3.572332 4.858630 11.445102 2.706874 40 H 7.574280 5.905845 5.351409 15.008550 4.727035 41 H 7.550152 5.245222 5.600188 13.917831 4.710084 42 H 6.351562 3.227485 2.150391 12.850353 3.920033 43 H 3.354874 7.336275 8.706454 7.738174 5.801570 44 H 7.157115 2.100975 2.148626 11.960691 4.924214 45 H 4.091571 8.405197 10.096577 5.634337 7.117407 46 H 2.458066 5.626306 7.795126 5.655193 4.718245 47 H 5.835740 9.765861 11.626202 3.488179 8.885235 48 H 4.848433 7.527494 9.715830 3.493030 7.128423 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890349 3.866466 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863942 4.489797 17 C 3.555960 3.645977 1.394717 3.616389 4.904883 18 C 3.670941 4.385946 5.882260 4.290345 2.217115 19 C 4.451206 4.387506 2.448527 4.884604 5.827832 20 C 4.733975 4.805458 2.437880 4.682200 6.159808 21 C 4.826384 2.529662 3.451432 6.031448 5.402815 22 C 3.915480 4.530422 6.172728 4.771733 2.436427 23 C 5.072798 5.079144 2.793636 5.204049 6.524030 24 C 4.935868 5.490871 7.009857 5.344591 3.583562 25 C 5.611928 3.472436 4.080329 6.529031 6.168005 26 C 6.158717 6.669437 8.315889 6.586321 4.723247 27 C 5.211496 5.672475 6.991389 5.420220 4.117481 28 C 7.349478 7.778501 9.410139 7.667374 5.971332 29 C 6.572349 6.939388 8.257702 6.687185 5.502445 30 C 7.529360 7.897878 9.386775 7.713445 6.299076 31 C 8.909712 9.220018 10.687374 9.026539 7.716496 32 H 1.094018 2.828863 2.627415 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173570 2.617413 34 H 2.742322 1.089221 2.867182 4.223691 3.050074 35 H 2.163913 4.176492 3.550955 1.090368 2.747183 36 H 2.171226 4.247188 2.714191 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726995 38 H 3.221839 2.417875 2.722723 3.769856 3.749317 39 H 3.734439 3.886457 2.127910 3.601467 4.925733 40 H 5.168281 5.065818 3.424042 5.673239 6.472390 41 H 5.612473 5.716067 3.422344 5.377190 7.015081 42 H 4.980531 2.865936 3.743290 6.268890 5.552627 43 H 4.951116 5.401026 7.171636 5.816150 3.496374 44 H 6.468724 4.455439 4.879422 7.253234 7.020773 45 H 6.341743 6.891249 8.599826 6.866364 4.849569 46 H 4.559772 5.025164 6.126395 4.693554 3.710011 47 H 8.288351 8.705800 10.403388 8.627834 6.867910 48 H 7.036806 7.339227 8.492000 7.036304 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789945 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487648 4.161117 6.813690 4.212253 4.793785 22 C 6.644308 7.271887 1.367388 7.998519 8.540137 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888424 7.760682 1.475648 9.242655 9.133607 25 C 4.662734 4.193657 7.295974 5.277359 4.855286 26 C 9.112952 9.125329 2.510953 10.478902 10.492748 27 C 8.055410 7.514508 2.481610 9.363037 8.893301 28 C 10.298855 10.110880 3.780989 11.657803 11.491551 29 C 9.372041 8.678053 3.761301 10.661664 10.045538 30 C 10.417469 9.913673 4.270407 11.743421 11.291780 31 C 11.764018 11.132010 5.706262 13.075043 12.499815 32 H 2.754739 3.832055 4.311445 3.978484 4.800761 33 H 4.136267 4.474363 3.591161 5.461128 5.727016 34 H 2.925695 4.169653 4.659781 4.208703 5.169071 35 H 4.587819 3.832103 4.098128 5.611676 4.994789 36 H 3.412833 2.987127 5.353031 4.197492 3.843643 37 H 4.583986 4.616383 4.323890 5.549638 5.573302 38 H 4.000693 2.892918 4.896594 5.052339 4.206136 39 H 3.348493 1.083079 6.577578 3.865396 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383810 4.640790 7.060573 4.035270 5.154157 43 H 7.560143 8.308707 2.211072 8.903831 9.563796 44 H 5.548156 4.734375 8.026710 6.045169 5.287505 45 H 9.254169 9.528921 2.741254 10.620367 10.868867 46 H 7.274301 6.540509 2.666888 8.539908 7.911085 47 H 11.240565 11.147393 4.656993 12.607113 12.525800 48 H 9.695882 8.747338 4.628862 10.931737 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862489 0.000000 23 C 4.793716 8.833707 0.000000 24 C 7.811177 2.540008 9.774899 0.000000 25 C 2.087925 7.700464 5.339134 7.992472 0.000000 26 C 8.931681 3.037012 11.082746 1.399785 9.188720 27 C 7.878836 3.763278 9.707789 1.399728 7.698410 28 C 9.957216 4.417220 12.178449 2.421144 10.001355 29 C 9.021437 4.947070 10.936434 2.420534 8.646686 30 C 9.999483 5.212816 12.114633 2.794989 9.757159 31 C 11.228807 6.624938 13.385374 4.230869 10.833799 32 H 4.830910 4.224761 4.834280 5.692924 5.969448 33 H 3.244510 3.825835 6.113913 4.578378 3.881779 34 H 2.647959 4.482016 5.158034 5.913700 4.134851 35 H 6.334696 4.872576 5.753843 4.900580 6.506169 36 H 6.022778 5.793864 4.352257 6.403382 6.492632 37 H 6.910361 4.664223 5.962949 5.391194 7.550671 38 H 3.711069 5.643509 5.102305 5.563310 3.195962 39 H 4.619202 7.250469 3.371472 7.377852 4.220334 40 H 4.692917 8.503456 2.160548 9.962306 5.997880 41 H 5.606973 9.411277 2.142773 9.805370 5.342049 42 H 1.080417 6.904650 4.870594 8.178526 3.147410 43 H 7.598908 1.079762 9.802712 2.944436 8.502105 44 H 3.131663 8.541807 5.902465 8.587381 1.080221 45 H 9.148730 2.750421 11.338872 2.161119 9.630534 46 H 7.193465 4.020111 8.789916 2.144556 6.896653 47 H 10.856452 5.083089 13.175905 3.404638 10.961717 48 H 9.290733 5.885382 11.076360 3.404059 8.677769 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075136 7.516939 8.387213 33 H 5.718879 4.781705 6.787724 6.016439 6.916960 34 H 6.978589 6.316726 8.182730 7.624220 8.468819 35 H 6.199238 4.730655 7.145889 5.910377 7.024104 36 H 7.666254 6.397425 8.729706 7.633912 8.718035 37 H 6.498516 5.637218 7.608772 6.883636 7.779314 38 H 6.920269 5.145031 7.755577 6.216065 7.451795 39 H 8.770523 6.954163 9.648413 8.025156 9.319319 40 H 11.140757 10.190209 12.368407 11.516034 12.542558 41 H 11.187058 9.438281 12.113412 10.512169 11.808691 42 H 9.231422 8.412790 10.340152 9.614017 10.515564 43 H 2.935191 4.300480 4.264965 5.302323 5.289532 44 H 9.786363 8.143429 10.491184 8.971864 10.120338 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229769 3.324488 0.000000 34 H 9.832285 2.600315 1.779572 0.000000 35 H 8.272757 3.058828 4.255713 4.717505 0.000000 36 H 10.003922 2.497819 4.736510 4.539454 1.776682 37 H 9.097603 2.479704 4.891962 4.857302 1.774825 38 H 8.616302 4.034446 2.553443 3.474544 3.463091 39 H 10.468852 4.281075 4.507419 4.623639 3.497843 40 H 13.900828 4.514713 6.141010 4.682633 6.493135 41 H 12.953334 5.773582 6.576042 6.170920 5.545563 42 H 11.793762 4.750617 3.640968 2.545054 6.731805 43 H 6.630676 5.161704 4.657634 5.256093 5.930994 44 H 11.101053 6.907146 4.770756 5.186336 7.115285 45 H 4.585070 6.837370 5.980143 7.034218 6.637966 46 H 4.601957 5.569607 4.236584 5.782504 3.917371 47 H 2.672986 8.953390 7.704750 9.042232 8.149798 48 H 2.675109 8.045873 6.467050 8.129034 6.150890 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805640 0.000000 39 H 3.106219 4.656192 2.418282 0.000000 40 H 5.015884 6.213979 6.027256 4.947687 0.000000 41 H 4.496409 6.265192 4.757437 2.498573 4.295687 42 H 6.249199 7.040895 4.525800 5.268865 4.283326 43 H 6.834165 5.632791 6.630863 8.308565 9.340944 44 H 7.179361 8.307598 3.721487 4.599623 6.795820 45 H 7.954343 6.668996 7.476449 9.284422 11.194585 46 H 5.593539 5.068726 4.187136 5.924877 9.419209 47 H 9.702685 8.500471 8.802331 10.710315 13.280695 48 H 7.897263 7.324917 6.270197 7.989291 11.843333 41 42 43 44 45 41 H 0.000000 42 H 6.057142 0.000000 43 H 10.454121 7.573245 0.000000 44 H 5.576984 4.162659 9.346175 0.000000 45 H 11.632317 9.326079 2.300789 10.309555 0.000000 46 H 8.412648 7.795595 4.762607 7.313072 4.292191 47 H 13.167652 11.193219 4.724827 11.460969 2.458078 48 H 10.446755 9.977180 6.318511 8.879807 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832804 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778041798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356206522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000005 -0.000004 Rot= 1.000000 0.000002 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3051 364. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000029 -0.000001439 -0.000000943 2 9 -0.000000011 -0.000001035 -0.000000428 3 9 -0.000000057 0.000000727 -0.000000382 4 8 -0.000000143 0.000000695 0.000000042 5 7 -0.000000064 -0.000000214 0.000001397 6 7 0.000000003 -0.000000100 -0.000000451 7 7 -0.000000045 0.000000188 0.000001382 8 7 -0.000000032 -0.000000520 0.000001993 9 7 0.000000031 0.000000941 0.000000507 10 6 0.000000057 -0.000000053 0.000000089 11 6 -0.000000105 -0.000000066 -0.000000726 12 6 -0.000000055 -0.000000556 0.000000470 13 6 0.000000062 0.000000302 -0.000000311 14 6 0.000000012 0.000000425 -0.000001406 15 6 0.000000130 -0.000000606 -0.000000761 16 6 -0.000000015 -0.000000258 -0.000000238 17 6 -0.000000014 0.000000917 -0.000000043 18 6 -0.000000086 -0.000000575 -0.000000581 19 6 -0.000000044 -0.000000153 -0.000000418 20 6 -0.000000067 0.000001145 -0.000000101 21 6 0.000000042 -0.000000914 0.000001606 22 6 0.000000119 -0.000001357 -0.000000627 23 6 0.000000096 0.000000588 -0.000000301 24 6 0.000000012 -0.000000273 -0.000000302 25 6 0.000000101 0.000000393 0.000002104 26 6 0.000000071 -0.000000706 -0.000000409 27 6 -0.000000021 0.000000472 -0.000000069 28 6 -0.000000008 -0.000000344 -0.000000178 29 6 0.000000058 0.000000717 0.000000274 30 6 0.000000055 0.000000386 0.000000071 31 6 -0.000000181 0.000000578 0.000000347 32 1 0.000000065 -0.000000609 -0.000001066 33 1 -0.000000026 -0.000000598 0.000000635 34 1 0.000000045 -0.000001056 0.000000300 35 1 -0.000000043 0.000000916 -0.000001088 36 1 -0.000000024 0.000000714 -0.000001396 37 1 -0.000000004 0.000000293 -0.000001851 38 1 -0.000000045 0.000000715 0.000000704 39 1 0.000000082 0.000001387 0.000000105 40 1 0.000000029 -0.000000559 -0.000000529 41 1 -0.000000040 0.000001675 -0.000000040 42 1 0.000000034 -0.000001147 0.000001265 43 1 0.000000052 -0.000001771 -0.000000694 44 1 -0.000000004 0.000000647 0.000002463 45 1 0.000000027 -0.000001223 -0.000000663 46 1 0.000000003 0.000000710 0.000000080 47 1 0.000000012 -0.000000693 -0.000000281 48 1 -0.000000037 0.000001294 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002463 RMS 0.000000704 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 0.000000050 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 34 64 72 83 85 88 130 DE= -2.96D-11 DEPred=-9.17D-11 R= 3.22D-01 Trust test= 3.22D-01 RLast= 2.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00227 0.00269 0.00292 0.00418 0.00459 Eigenvalues --- 0.00592 0.01050 0.01194 0.01506 0.01600 Eigenvalues --- 0.01707 0.01830 0.01911 0.01987 0.02100 Eigenvalues --- 0.02149 0.02161 0.02173 0.02180 0.02192 Eigenvalues --- 0.02207 0.02211 0.02222 0.02242 0.02273 Eigenvalues --- 0.02278 0.02284 0.02341 0.02398 0.02475 Eigenvalues --- 0.02520 0.02992 0.03328 0.03873 0.04747 Eigenvalues --- 0.04867 0.05083 0.05348 0.05594 0.05686 Eigenvalues --- 0.05701 0.05877 0.06464 0.06700 0.07641 Eigenvalues --- 0.08047 0.08271 0.08838 0.09233 0.12200 Eigenvalues --- 0.13399 0.14218 0.15270 0.15657 0.15665 Eigenvalues --- 0.15921 0.15963 0.15982 0.15990 0.16005 Eigenvalues --- 0.16016 0.16040 0.16106 0.16503 0.16806 Eigenvalues --- 0.17451 0.18927 0.20471 0.21364 0.21924 Eigenvalues --- 0.22443 0.22735 0.22868 0.23424 0.23794 Eigenvalues --- 0.24174 0.24202 0.24554 0.24875 0.25267 Eigenvalues --- 0.25550 0.25895 0.26393 0.27043 0.27231 Eigenvalues --- 0.28374 0.29110 0.29781 0.31327 0.31409 Eigenvalues --- 0.32367 0.33034 0.33468 0.34017 0.34355 Eigenvalues --- 0.34523 0.34608 0.34816 0.34848 0.35164 Eigenvalues --- 0.35324 0.35425 0.35496 0.35534 0.35641 Eigenvalues --- 0.35662 0.35748 0.35979 0.36242 0.36368 Eigenvalues --- 0.37228 0.38595 0.41514 0.41695 0.42436 Eigenvalues --- 0.43041 0.43705 0.44221 0.45899 0.46261 Eigenvalues --- 0.46694 0.46818 0.47420 0.47527 0.47883 Eigenvalues --- 0.48601 0.48916 0.49622 0.50593 0.51532 Eigenvalues --- 0.52660 0.53492 0.55014 0.56261 0.60861 Eigenvalues --- 0.62528 0.64371 1.27450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.79637130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75003 0.24997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 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1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07105 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 -0.00000 0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 -0.00000 -0.00000 1.92930 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0.00000 -0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 -0.00000 0.00000 -0.00000 2.09243 A78 2.09085 0.00000 -0.00000 0.00000 0.00000 2.09085 A79 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A81 2.09483 0.00000 0.00000 -0.00000 0.00000 2.09483 A82 2.09284 0.00000 -0.00000 0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 -0.00000 0.00000 -2.82730 D6 -0.74197 0.00000 0.00000 -0.00000 0.00000 -0.74197 D7 1.37385 -0.00000 0.00000 -0.00000 0.00000 1.37385 D8 3.03543 0.00000 0.00000 -0.00000 -0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 -0.00000 0.00000 0.00000 -1.03352 D11 1.04953 0.00000 -0.00000 0.00000 -0.00000 1.04953 D12 3.11568 -0.00000 -0.00000 0.00000 -0.00000 3.11568 D13 1.96260 0.00000 -0.00000 -0.00000 -0.00000 1.96259 D14 -2.23754 0.00000 -0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17139 -0.00000 -0.00000 -0.00000 -0.00000 -0.17140 D16 -0.01814 0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02637 0.00000 0.00000 0.00000 0.00000 -3.02637 D19 0.11947 0.00000 0.00000 0.00000 0.00000 0.11947 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13966 D22 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D23 -3.12672 -0.00000 0.00000 -0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D25 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0.00000 -0.00000 -0.00000 1.05889 D62 -1.03129 0.00000 0.00000 -0.00000 -0.00000 -1.03129 D63 1.92797 0.00000 0.00002 0.00000 0.00002 1.92799 D64 -1.21767 0.00000 0.00002 0.00000 0.00002 -1.21765 D65 -2.17883 0.00000 0.00002 0.00000 0.00002 -2.17881 D66 0.95871 0.00000 0.00002 0.00000 0.00002 0.95873 D67 -0.10689 0.00000 0.00002 0.00000 0.00002 -0.10687 D68 3.03065 0.00000 0.00002 0.00000 0.00002 3.03067 D69 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D70 3.13389 -0.00000 -0.00000 0.00000 -0.00000 3.13389 D71 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 -0.00000 0.00000 -3.13606 D74 0.01367 0.00000 0.00000 -0.00000 -0.00000 0.01367 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13073 0.00000 -0.00000 0.00000 0.00000 -3.13073 D77 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D78 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 0.00000 0.00000 -0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 -0.00000 0.00000 -3.13666 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 -0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 -0.00000 0.00000 -0.00000 3.13062 D88 0.00357 0.00000 -0.00000 0.00000 0.00000 0.00357 D89 -2.93453 0.00000 0.00002 0.00000 0.00002 -2.93451 D90 0.20895 0.00000 0.00002 0.00000 0.00002 0.20897 D91 0.22281 0.00000 0.00002 0.00000 0.00002 0.22283 D92 -2.91689 0.00000 0.00002 0.00000 0.00002 -2.91687 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D97 3.13990 0.00000 -0.00000 0.00000 0.00000 3.13990 D98 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-3.14128 D116 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.139040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719714 2.594768 2 9 0 -3.548504 -0.954833 1.778530 3 9 0 -6.994533 -0.945074 -1.382993 4 8 0 -0.814692 0.222581 -1.278029 5 7 0 -2.097945 2.014388 0.698572 6 7 0 1.549810 -1.063090 0.252817 7 7 0 -1.832676 2.723070 -0.422924 8 7 0 -3.638123 3.568450 0.633382 9 7 0 8.612144 1.019707 -1.665175 10 6 0 -1.509663 -0.228789 -0.144027 11 6 0 -0.881546 -1.592053 0.276930 12 6 0 -1.347331 0.810983 0.992389 13 6 0 -2.997373 -0.431839 -0.467393 14 6 0 -0.813232 -2.562910 -0.906233 15 6 0 0.483071 -1.423737 0.893568 16 6 0 -3.942579 -0.781200 0.494760 17 6 0 -3.470306 -0.266425 -1.769010 18 6 0 2.649740 -0.992359 1.080794 19 6 0 -5.287166 -0.959089 0.221185 20 6 0 -4.810818 -0.435686 -2.096705 21 6 0 -3.181648 2.524968 1.303401 22 6 0 2.404307 -1.311091 2.387669 23 6 0 -5.698477 -0.778908 -1.090273 24 6 0 3.943156 -0.575761 0.505417 25 6 0 -2.782846 3.642504 -0.414592 26 6 0 5.141584 -0.713995 1.215389 27 6 0 3.975156 -0.026212 -0.781522 28 6 0 6.343822 -0.303507 0.662318 29 6 0 5.172793 0.385665 -1.344621 30 6 0 6.363282 0.250391 -0.622602 31 6 0 7.607150 0.675839 -1.200132 32 1 0 -1.539513 -2.010872 1.044096 33 1 0 -0.290321 1.069776 1.080934 34 1 0 -1.705017 0.422724 1.945131 35 1 0 -0.146070 -2.170496 -1.674224 36 1 0 -1.805652 -2.709211 -1.339303 37 1 0 -0.434475 -3.531949 -0.572737 38 1 0 -0.993021 1.173775 -1.371711 39 1 0 -2.753564 -0.004795 -2.537705 40 1 0 -5.985370 -1.226411 1.003862 41 1 0 -5.166834 -0.304947 -3.111211 42 1 0 -3.589783 2.111649 2.214386 43 1 0 3.087509 -1.316045 3.223789 44 1 0 -2.853471 4.391697 -1.189577 45 1 0 5.144381 -1.157950 2.204990 46 1 0 3.046689 0.073373 -1.331454 47 1 0 7.268800 -0.414931 1.216600 48 1 0 5.191297 0.813156 -2.340750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606260 4.266449 6.290061 0.000000 5 N 5.064265 3.476593 6.088341 2.960450 0.000000 6 N 2.560557 5.322812 8.700322 3.096338 4.793296 7 N 5.959212 4.617080 6.404824 2.831950 1.352905 8 N 7.145809 4.666849 5.975211 4.777038 2.188951 9 N 9.352720 12.792158 15.732399 9.468397 11.012843 10 C 3.850647 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656306 2.929383 6.373152 2.405145 1.448424 13 C 5.007414 2.370958 4.132677 2.418572 2.855253 14 C 3.925556 4.156390 6.407275 2.810194 5.017722 15 C 1.747182 4.154110 7.831118 3.018341 4.303530 16 C 5.225520 1.354072 3.587092 3.732832 3.355522 17 C 6.241876 3.614563 3.609674 2.744535 3.629662 18 C 2.536185 6.237506 9.954119 4.363762 5.632685 19 C 6.530948 2.334156 2.342795 4.862819 4.386410 20 C 7.387511 4.108576 2.353183 4.131897 4.601752 21 C 5.927778 3.531196 5.813432 4.191330 1.341984 22 C 1.717087 5.994492 10.133610 5.113849 5.846549 23 C 7.486021 3.589340 1.339051 4.988946 4.895539 24 C 3.984184 7.608514 11.105653 5.143457 6.575795 25 C 7.091319 5.150876 6.302538 4.039187 2.087819 26 C 4.712210 8.711645 12.413312 6.524686 7.753835 27 C 4.967132 8.001354 11.024525 4.821935 6.575506 28 C 6.085795 9.976386 13.509501 7.435458 8.754278 29 C 6.286278 9.360130 12.239941 5.990075 7.725995 30 C 6.763712 10.269445 13.432742 7.207889 8.743543 31 C 8.195601 11.661052 14.692513 8.434390 9.979261 32 H 2.780062 2.385510 6.064976 3.302415 4.078474 33 H 3.339774 3.898903 7.421389 2.560745 2.075090 34 H 3.322125 2.307351 6.397364 3.349851 2.059537 35 H 4.385141 4.997590 6.963327 2.516116 5.191650 36 H 4.794226 3.979480 5.480746 3.095345 5.152742 37 H 3.836532 4.676234 7.098084 3.839075 5.928339 38 H 5.209747 4.580992 6.364573 0.972290 2.492701 39 H 6.446269 4.490478 4.494808 2.323297 3.870456 40 H 6.937741 2.571416 2.606653 5.834596 5.070311 41 H 8.340400 5.191427 2.595570 4.751839 5.414041 42 H 5.801124 3.097577 5.820397 4.844241 2.129021 43 H 2.454608 6.801171 11.090881 6.153122 6.660138 44 H 8.040628 6.154520 6.757731 4.641764 3.128502 45 H 4.447791 8.705709 12.659865 7.039022 8.048870 46 H 4.889544 7.363816 10.092870 3.864632 5.861383 47 H 6.789965 10.845337 14.507985 8.483658 9.690504 48 H 7.106666 9.822342 12.349216 6.127811 7.988335 6 7 8 9 10 6 N 0.000000 7 N 5.121801 0.000000 8 N 6.964958 2.256122 0.000000 9 N 7.608765 10.655464 12.721969 0.000000 10 C 3.195922 2.982548 4.421960 10.311334 0.000000 11 C 2.488347 4.473782 5.861447 10.036095 1.558918 12 C 3.528816 2.427909 3.602809 10.310062 1.548845 13 C 4.646940 3.363323 4.198163 11.761061 1.535929 14 C 3.029327 5.405037 6.924160 10.111818 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504937 4.192104 4.362495 12.865834 2.575323 17 C 5.470285 3.664814 4.528346 12.151153 2.546784 18 C 1.378549 6.013122 7.780641 6.865786 4.402710 19 C 6.837840 5.089859 4.836099 14.165621 3.864744 20 C 6.809661 4.652807 4.986150 13.508528 3.841014 21 C 6.030305 2.199810 1.321419 12.254460 3.531821 22 C 2.312847 6.490448 7.962311 7.771448 4.785397 23 C 7.377148 5.258671 5.110339 14.434660 4.329455 24 C 2.455485 6.715977 8.640987 5.390403 5.502309 25 C 6.431171 1.322215 1.354708 11.759627 4.084252 26 C 3.734870 7.945929 9.785771 4.831993 6.806064 27 C 2.833245 6.435686 8.537304 4.834920 5.525456 28 C 4.871059 8.785957 10.706639 3.509047 7.895125 29 C 4.216243 7.442417 9.574698 3.511966 6.817198 30 C 5.065679 8.563162 10.612027 2.595417 7.902019 31 C 6.467326 9.690486 11.755217 1.159536 9.222254 32 H 3.326910 4.964705 5.975089 10.935297 2.142043 33 H 2.936150 2.715479 4.201363 9.316518 2.161850 34 H 3.957962 3.303872 3.918313 10.946895 2.197092 35 H 2.795683 5.325165 7.103166 9.321148 2.823316 36 H 4.062473 5.509097 6.830700 11.069847 2.769258 37 H 3.273253 6.411136 7.882496 10.185888 3.500098 38 H 3.756148 2.001383 4.092851 9.610883 1.934247 39 H 5.236986 3.572336 4.858633 11.445097 2.706872 40 H 7.574277 5.905843 5.351403 15.008539 4.727035 41 H 7.550150 5.245224 5.600190 13.917829 4.710083 42 H 6.351545 3.227485 2.150390 12.850306 3.920033 43 H 3.354874 7.336292 8.706470 7.738171 5.801577 44 H 7.157100 2.100975 2.148626 11.960637 4.924214 45 H 4.091567 8.405211 10.096592 5.634337 7.117409 46 H 2.458070 5.626236 7.795053 5.655193 4.718223 47 H 5.835738 9.765857 11.626197 3.488178 8.885233 48 H 4.848435 7.527419 9.715749 3.493030 7.128402 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489797 17 C 3.555958 3.645978 1.394717 3.616388 4.904883 18 C 3.670941 4.385937 5.882258 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884608 5.827832 20 C 4.733974 4.805459 2.437880 4.682200 6.159808 21 C 4.826383 2.529662 3.451431 6.031449 5.402814 22 C 3.915480 4.530430 6.172731 4.771730 2.436427 23 C 5.072798 5.079144 2.793636 5.204051 6.524029 24 C 4.935869 5.490853 7.009852 5.344600 3.583562 25 C 5.611928 3.472436 4.080329 6.529031 6.168006 26 C 6.158716 6.669431 8.315887 6.586319 4.723246 27 C 5.211499 5.672436 6.991378 5.420244 4.117482 28 C 7.349477 7.778488 9.410135 7.667378 5.971331 29 C 6.572352 6.939346 8.257690 6.687210 5.502447 30 C 7.529361 7.897849 9.386767 7.713460 6.299076 31 C 8.909713 9.219986 10.687364 9.026556 7.716496 32 H 1.094018 2.828865 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742321 1.089220 2.867183 4.223691 3.050071 35 H 2.163913 4.176490 3.550957 1.090368 2.747184 36 H 2.171227 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769855 3.749321 39 H 3.734436 3.886457 2.127910 3.601463 4.925732 40 H 5.168283 5.065818 3.424042 5.673244 6.472390 41 H 5.612472 5.716068 3.422344 5.377189 7.015081 42 H 4.980531 2.865937 3.743290 6.268891 5.552626 43 H 4.951116 5.401037 7.171641 5.816145 3.496374 44 H 6.468724 4.455439 4.879421 7.253234 7.020774 45 H 6.341739 6.891257 8.599827 6.866351 4.849565 46 H 4.559777 5.025110 6.126380 4.693590 3.710013 47 H 8.288349 8.705795 10.403386 8.627832 6.867909 48 H 7.036810 7.339175 8.491985 7.036337 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621684 6.789944 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487644 4.161119 6.813680 4.212250 4.793787 22 C 6.644310 7.271890 1.367388 7.998520 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888418 7.760678 1.475648 9.242650 9.133605 25 C 4.662731 4.193659 7.295967 5.277356 4.855287 26 C 9.112949 9.125328 2.510953 10.478899 10.492747 27 C 8.055397 7.514502 2.481610 9.363027 8.893296 28 C 10.298850 10.110878 3.780989 11.657799 11.491549 29 C 9.372028 8.678046 3.761301 10.661653 10.045533 30 C 10.417459 9.913667 4.270407 11.743413 11.291776 31 C 11.764007 11.132004 5.706261 13.075034 12.499811 32 H 2.754740 3.832052 4.311445 3.978484 4.800759 33 H 4.136267 4.474363 3.591150 5.461128 5.727016 34 H 2.925696 4.169655 4.659769 4.208704 5.169073 35 H 4.587822 3.832103 4.098132 5.611680 4.994790 36 H 3.412839 2.987126 5.353034 4.197498 3.843644 37 H 4.583990 4.616382 4.323895 5.549642 5.573303 38 H 4.000692 2.892916 4.896594 5.052337 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383808 4.640793 7.060562 4.035268 5.154159 43 H 7.560146 8.308711 2.211072 8.903833 9.563800 44 H 5.548154 4.734377 8.026704 6.045166 5.287506 45 H 9.254171 9.528920 2.741253 10.620367 10.868866 46 H 7.274285 6.540500 2.666888 8.539895 7.911079 47 H 11.240562 11.147391 4.656993 12.607111 12.525798 48 H 9.695865 8.747329 4.628862 10.931723 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793715 8.833709 0.000000 24 C 7.811154 2.540008 9.774896 0.000000 25 C 2.087925 7.700476 5.339133 7.992451 0.000000 26 C 8.931675 3.037013 11.082744 1.399785 9.188716 27 C 7.878786 3.763277 9.707783 1.399728 7.698357 28 C 9.957200 4.417220 12.178446 2.421144 10.001340 29 C 9.021381 4.947068 10.936427 2.420534 8.646625 30 C 9.999444 5.212815 12.114627 2.794988 9.757118 31 C 11.228763 6.624936 13.385367 4.230869 10.833752 32 H 4.830910 4.224760 4.834279 5.692924 5.969448 33 H 3.244510 3.825847 6.113913 4.578356 3.881779 34 H 2.647959 4.482019 5.158035 5.913680 4.134851 35 H 6.334695 4.872574 5.753845 4.900590 6.506168 36 H 6.022780 5.793860 4.352260 6.403390 6.492633 37 H 6.910361 4.664214 5.962952 5.391207 7.550671 38 H 3.711069 5.643522 5.102303 5.563302 3.195962 39 H 4.619205 7.250473 3.371472 7.377849 4.220339 40 H 4.692912 8.503457 2.160548 9.962300 5.997876 41 H 5.606976 9.411280 2.142773 9.805369 5.342052 42 H 1.080417 6.904657 4.870594 8.178503 3.147410 43 H 7.598921 1.079762 9.802714 2.944435 8.502123 44 H 3.131663 8.541821 5.902464 8.587361 1.080221 45 H 9.148743 2.750423 11.338871 2.161119 9.630550 46 H 7.193397 4.020108 8.789908 2.144556 6.896580 47 H 10.856446 5.083090 13.175903 3.404638 10.961713 48 H 9.290659 5.885379 11.076351 3.404059 8.677687 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138675 8.075136 7.516942 8.387214 33 H 5.718873 4.781655 6.787709 6.016389 6.916925 34 H 6.978581 6.316687 8.182715 7.624179 8.468789 35 H 6.199237 4.730684 7.145892 5.910406 7.024120 36 H 7.666252 6.397448 8.729710 7.633936 8.718050 37 H 6.498515 5.637253 7.608778 6.883673 7.779337 38 H 6.920270 5.145005 7.755573 6.216036 7.451778 39 H 8.770521 6.954157 9.648410 8.025150 9.319314 40 H 11.140755 10.190199 12.368403 11.516022 12.542549 41 H 11.187057 9.438279 12.113411 10.512167 11.808689 42 H 9.231415 8.412741 10.340135 9.613962 10.515525 43 H 2.935193 4.300477 4.264966 5.302319 5.289530 44 H 9.786360 8.143376 10.491170 8.971802 10.120297 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229732 3.324490 0.000000 34 H 9.832253 2.600317 1.779572 0.000000 35 H 8.272775 3.058828 4.255710 4.717503 0.000000 36 H 10.003938 2.497819 4.736510 4.539455 1.776682 37 H 9.097628 2.479704 4.891961 4.857301 1.774825 38 H 8.616282 4.034446 2.553443 3.474544 3.463090 39 H 10.468847 4.281071 4.507419 4.623640 3.497840 40 H 13.900818 4.514714 6.141010 4.682634 6.493140 41 H 12.953332 5.773579 6.576042 6.170922 5.545563 42 H 11.793718 4.750617 3.640969 2.545055 6.731805 43 H 6.630673 5.161703 4.657650 5.256100 5.930991 44 H 11.101004 6.907146 4.770756 5.186336 7.115285 45 H 4.585071 6.837367 5.980154 7.034224 6.637953 46 H 4.601957 5.569611 4.236517 5.782453 3.917416 47 H 2.672986 8.953389 7.704744 9.042224 8.149796 48 H 2.675109 8.045877 6.466987 8.128983 6.150929 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805640 0.000000 39 H 3.106215 4.656188 2.418280 0.000000 40 H 5.015891 6.213985 6.027254 4.947688 0.000000 41 H 4.496408 6.265191 4.757435 2.498574 4.295687 42 H 6.249201 7.040896 4.525800 5.268868 4.283323 43 H 6.834160 5.632780 6.630879 8.308569 9.340945 44 H 7.179362 8.307598 3.721487 4.599628 6.795815 45 H 7.954331 6.668978 7.476459 9.284420 11.194586 46 H 5.593572 5.068777 4.187095 5.924870 9.419195 47 H 9.702683 8.500469 8.802331 10.710313 13.280693 48 H 7.897295 7.324966 6.270158 7.989284 11.843317 41 42 43 44 45 41 H 0.000000 42 H 6.057146 0.000000 43 H 10.454125 7.573256 0.000000 44 H 5.576987 4.162660 9.346194 0.000000 45 H 11.632315 9.326091 2.300797 10.309573 0.000000 46 H 8.412646 7.795531 4.762602 7.312998 4.292191 47 H 13.167651 11.193213 4.724829 11.460965 2.458079 48 H 10.446753 9.977110 6.318506 8.879721 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782055498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360220131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3536 2975. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000024 -0.000001375 -0.000000873 2 9 0.000000018 -0.000001000 -0.000000471 3 9 -0.000000022 0.000000731 -0.000000386 4 8 0.000000044 0.000000683 0.000000194 5 7 0.000000016 -0.000000472 0.000001169 6 7 -0.000000012 -0.000000295 -0.000000553 7 7 0.000000093 0.000000299 0.000001588 8 7 0.000000060 -0.000000384 0.000002007 9 7 -0.000000121 0.000000833 0.000000546 10 6 -0.000000041 0.000000082 -0.000000051 11 6 0.000000053 -0.000000188 -0.000000793 12 6 0.000000021 -0.000000560 0.000000488 13 6 -0.000000026 0.000000228 -0.000000073 14 6 -0.000000014 0.000000483 -0.000001336 15 6 -0.000000004 -0.000000457 -0.000000759 16 6 0.000000025 -0.000000303 -0.000000279 17 6 -0.000000053 0.000000976 -0.000000087 18 6 0.000000095 -0.000000558 -0.000000468 19 6 0.000000022 -0.000000168 -0.000000408 20 6 -0.000000032 0.000001138 -0.000000135 21 6 -0.000000062 -0.000000659 0.000001444 22 6 0.000000012 -0.000001272 -0.000000731 23 6 -0.000000010 0.000000563 -0.000000281 24 6 -0.000000003 -0.000000294 -0.000000296 25 6 -0.000000112 0.000000172 0.000002135 26 6 -0.000000078 -0.000000616 -0.000000412 27 6 -0.000000035 0.000000350 0.000000063 28 6 -0.000000046 -0.000000449 0.000000105 29 6 -0.000000271 0.000000674 0.000000038 30 6 -0.000000191 0.000000254 0.000000202 31 6 0.000000533 0.000000877 0.000000081 32 1 0.000000009 -0.000000577 -0.000001024 33 1 0.000000040 -0.000000602 0.000000654 34 1 0.000000011 -0.000001086 0.000000308 35 1 -0.000000010 0.000000903 -0.000001133 36 1 -0.000000023 0.000000716 -0.000001413 37 1 -0.000000005 0.000000307 -0.000001875 38 1 -0.000000032 0.000000748 0.000000730 39 1 -0.000000030 0.000001411 0.000000078 40 1 0.000000023 -0.000000593 -0.000000548 41 1 -0.000000044 0.000001700 -0.000000043 42 1 0.000000013 -0.000001254 0.000001260 43 1 0.000000033 -0.000001757 -0.000000701 44 1 -0.000000003 0.000000619 0.000002517 45 1 0.000000036 -0.000001133 -0.000000613 46 1 0.000000002 0.000000672 0.000000020 47 1 0.000000074 -0.000000603 -0.000000234 48 1 0.000000022 0.000001231 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002517 RMS 0.000000700 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 0.000000114 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 64 83 85 88 131 DE= -8.09D-11 DEPred=-1.14D-11 R= 7.11D+00 Trust test= 7.11D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00125 0.00234 0.00337 0.00411 0.00435 Eigenvalues --- 0.00571 0.00976 0.01114 0.01504 0.01609 Eigenvalues --- 0.01697 0.01831 0.01949 0.01978 0.02101 Eigenvalues --- 0.02146 0.02156 0.02174 0.02180 0.02188 Eigenvalues --- 0.02204 0.02213 0.02226 0.02241 0.02273 Eigenvalues --- 0.02277 0.02284 0.02341 0.02432 0.02444 Eigenvalues --- 0.02522 0.02977 0.03393 0.03843 0.04705 Eigenvalues --- 0.04878 0.05090 0.05380 0.05596 0.05685 Eigenvalues --- 0.05720 0.05950 0.06383 0.06641 0.07522 Eigenvalues --- 0.08150 0.08282 0.09080 0.09218 0.12224 Eigenvalues --- 0.13015 0.14064 0.15267 0.15633 0.15731 Eigenvalues --- 0.15915 0.15964 0.15985 0.15989 0.16004 Eigenvalues --- 0.16021 0.16035 0.16121 0.16502 0.16862 Eigenvalues --- 0.17611 0.18753 0.20579 0.21585 0.21908 Eigenvalues --- 0.22474 0.22716 0.22967 0.23568 0.23768 Eigenvalues --- 0.24147 0.24207 0.24542 0.24871 0.25190 Eigenvalues --- 0.25575 0.25877 0.26380 0.27106 0.27228 Eigenvalues --- 0.27918 0.28584 0.29665 0.31324 0.31513 Eigenvalues --- 0.31999 0.33000 0.33560 0.34094 0.34413 Eigenvalues --- 0.34554 0.34584 0.34781 0.34840 0.35267 Eigenvalues --- 0.35397 0.35488 0.35517 0.35622 0.35654 Eigenvalues --- 0.35677 0.35952 0.36016 0.36254 0.36357 Eigenvalues --- 0.36680 0.38320 0.41204 0.42172 0.42662 Eigenvalues --- 0.42938 0.43810 0.44203 0.45782 0.46297 Eigenvalues --- 0.46702 0.46917 0.47497 0.47840 0.47931 Eigenvalues --- 0.48728 0.49199 0.49733 0.50100 0.51393 Eigenvalues --- 0.52946 0.53486 0.55227 0.56199 0.60689 Eigenvalues --- 0.63294 0.66212 1.27565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.59035190D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22767 0.77233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 -0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 0.00000 -0.00000 1.87516 A10 1.90160 0.00000 -0.00000 0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 -0.00000 0.00000 1.93026 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 -0.00000 1.92276 A15 1.94292 0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 0.00000 1.94773 A26 1.90866 0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.444572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719686 2.594772 2 9 0 -3.548510 -0.954852 1.778522 3 9 0 -6.994526 -0.945084 -1.383015 4 8 0 -0.814691 0.222599 -1.278017 5 7 0 -2.097962 2.014388 0.698589 6 7 0 1.549814 -1.063086 0.252816 7 7 0 -1.832693 2.723078 -0.422902 8 7 0 -3.638147 3.568442 0.633403 9 7 0 8.612159 1.019662 -1.665194 10 6 0 -1.509664 -0.228781 -0.144021 11 6 0 -0.881542 -1.592044 0.276930 12 6 0 -1.347343 0.810985 0.992402 13 6 0 -2.997372 -0.431836 -0.467395 14 6 0 -0.813225 -2.562895 -0.906238 15 6 0 0.483074 -1.423726 0.893568 16 6 0 -3.942581 -0.781210 0.494752 17 6 0 -3.470301 -0.266414 -1.769012 18 6 0 2.649744 -0.992348 1.080794 19 6 0 -5.287165 -0.959104 0.221170 20 6 0 -4.810812 -0.435679 -2.096714 21 6 0 -3.181669 2.524959 1.303417 22 6 0 2.404308 -1.311066 2.387672 23 6 0 -5.698472 -0.778914 -1.090288 24 6 0 3.943162 -0.575760 0.505414 25 6 0 -2.782867 3.642507 -0.414568 26 6 0 5.141586 -0.713970 1.215397 27 6 0 3.975167 -0.026246 -0.781540 28 6 0 6.343826 -0.303494 0.662323 29 6 0 5.172806 0.385620 -1.344643 30 6 0 6.363292 0.250368 -0.622613 31 6 0 7.607162 0.675804 -1.200148 32 1 0 -1.539508 -2.010870 1.044094 33 1 0 -0.290334 1.069783 1.080953 34 1 0 -1.705031 0.422719 1.945140 35 1 0 -0.146063 -2.170477 -1.674226 36 1 0 -1.805644 -2.709198 -1.339309 37 1 0 -0.434465 -3.531935 -0.572745 38 1 0 -0.993027 1.173793 -1.371695 39 1 0 -2.753558 -0.004774 -2.537702 40 1 0 -5.985371 -1.226437 1.003842 41 1 0 -5.166823 -0.304933 -3.111220 42 1 0 -3.589805 2.111633 2.214399 43 1 0 3.087508 -1.316014 3.223793 44 1 0 -2.853493 4.391704 -1.189548 45 1 0 5.144378 -1.157897 2.205011 46 1 0 3.046704 0.073321 -1.331480 47 1 0 7.268801 -0.414900 1.216613 48 1 0 5.191316 0.813083 -2.340784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606249 4.266449 6.290061 0.000000 5 N 5.064249 3.476597 6.088340 2.960450 0.000000 6 N 2.560556 5.322819 8.700323 3.096341 4.793311 7 N 5.959195 4.617083 6.404822 2.831951 1.352905 8 N 7.145793 4.666854 5.975210 4.777039 2.188951 9 N 9.352721 12.792175 15.732402 9.468406 11.012885 10 C 3.850639 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126262 6.367303 2.390661 3.829337 12 C 3.656291 2.929386 6.373151 2.405145 1.448424 13 C 5.007411 2.370958 4.132677 2.418572 2.855253 14 C 3.925563 4.156384 6.407271 2.810196 5.017723 15 C 1.747182 4.154113 7.831119 3.018338 4.303532 16 C 5.225519 1.354072 3.587092 3.732832 3.355523 17 C 6.241873 3.614563 3.609674 2.744535 3.629660 18 C 2.536185 6.237514 9.954121 4.363760 5.632695 19 C 6.530949 2.334156 2.342795 4.862819 4.386411 20 C 7.387511 4.108576 2.353183 4.131897 4.601750 21 C 5.927763 3.531201 5.813432 4.191331 1.341984 22 C 1.717087 5.994497 10.133612 5.113840 5.846544 23 C 7.486022 3.589340 1.339051 4.988946 4.895538 24 C 3.984184 7.608525 11.105655 5.143459 6.575816 25 C 7.091303 5.150880 6.302536 4.039187 2.087819 26 C 4.712210 8.711653 12.413314 6.524685 7.753843 27 C 4.967134 8.001371 11.024528 4.821945 6.575551 28 C 6.085795 9.976396 13.509503 7.435460 8.754295 29 C 6.286279 9.360149 12.239944 5.990087 7.726044 30 C 6.763712 10.269461 13.432744 7.207896 8.743578 31 C 8.195602 11.661069 14.692516 8.434398 9.979301 32 H 2.780063 2.385508 6.064980 3.302415 4.078473 33 H 3.339754 3.898905 7.421389 2.560745 2.075090 34 H 3.322114 2.307353 6.397364 3.349851 2.059537 35 H 4.385146 4.997585 6.963321 2.516119 5.191652 36 H 4.794233 3.979470 5.480740 3.095347 5.152741 37 H 3.836546 4.676226 7.098080 3.839076 5.928340 38 H 5.209735 4.580993 6.364571 0.972290 2.492702 39 H 6.446265 4.490478 4.494808 2.323297 3.870452 40 H 6.937743 2.571416 2.606653 5.834597 5.070313 41 H 8.340399 5.191427 2.595570 4.751839 5.414038 42 H 5.801112 3.097583 5.820398 4.844242 2.129021 43 H 2.454607 6.801175 11.090883 6.153112 6.660130 44 H 8.040611 6.154523 6.757728 4.641765 3.128502 45 H 4.447791 8.705712 12.659866 7.039017 8.048863 46 H 4.889546 7.363837 10.092874 3.864649 5.861442 47 H 6.789965 10.845345 14.507986 8.483657 9.690513 48 H 7.106668 9.822364 12.349219 6.127827 7.988398 6 7 8 9 10 6 N 0.000000 7 N 5.121815 0.000000 8 N 6.964973 2.256122 0.000000 9 N 7.608765 10.655508 12.722021 0.000000 10 C 3.195928 2.982548 4.421960 10.311347 0.000000 11 C 2.488347 4.473782 5.861448 10.036095 1.558918 12 C 3.528832 2.427910 3.602809 10.310094 1.548845 13 C 4.646944 3.363323 4.198164 11.761070 1.535929 14 C 3.029321 5.405038 6.924159 10.111804 2.552272 15 C 1.295592 4.928676 6.478726 8.865632 2.544698 16 C 5.504942 4.192105 4.362497 12.865846 2.575323 17 C 5.470287 3.664810 4.528343 12.151157 2.546784 18 C 1.378549 6.013130 7.780652 6.865787 4.402713 19 C 6.837843 5.089859 4.836101 14.165630 3.864744 20 C 6.809662 4.652804 4.986148 13.508529 3.841014 21 C 6.030321 2.199810 1.321419 12.254507 3.531821 22 C 2.312847 6.490440 7.962307 7.771450 4.785393 23 C 7.377150 5.258669 5.110339 14.434665 4.329455 24 C 2.455485 6.715996 8.641009 5.390403 5.502315 25 C 6.431185 1.322215 1.354708 11.759677 4.084252 26 C 3.734871 7.945935 9.785780 4.831993 6.806067 27 C 2.833243 6.435732 8.537354 4.834921 5.525471 28 C 4.871060 8.785972 10.706658 3.509047 7.895130 29 C 4.216242 7.442469 9.574755 3.511966 6.817213 30 C 5.065679 8.563197 10.612068 2.595417 7.902030 31 C 6.467326 9.690526 11.755265 1.159536 9.222266 32 H 3.326909 4.964705 5.975088 10.935296 2.142043 33 H 2.936170 2.715480 4.201363 9.316556 2.161850 34 H 3.957979 3.303872 3.918312 10.946929 2.197092 35 H 2.795676 5.325167 7.103168 9.321132 2.823317 36 H 4.062468 5.509097 6.830697 11.069833 2.769257 37 H 3.273244 6.411137 7.882495 10.185866 3.500098 38 H 3.756156 2.001383 4.092851 9.610904 1.934247 39 H 5.236987 3.572330 4.858629 11.445097 2.706873 40 H 7.574282 5.905844 5.351406 15.008550 4.727035 41 H 7.550150 5.245220 5.600186 13.917826 4.710083 42 H 6.351562 3.227485 2.150390 12.850352 3.920034 43 H 3.354874 7.336281 8.706462 7.738174 5.801573 44 H 7.157113 2.100975 2.148626 11.960689 4.924214 45 H 4.091570 8.405202 10.096583 5.634337 7.117408 46 H 2.458067 5.626299 7.795118 5.655193 4.718243 47 H 5.835740 9.765864 11.626206 3.488178 8.885236 48 H 4.848433 7.527487 9.715823 3.493030 7.128421 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082936 0.000000 15 C 1.506901 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863941 4.489799 17 C 3.555960 3.645977 1.394717 3.616388 4.904883 18 C 3.670941 4.385947 5.882260 4.290346 2.217115 19 C 4.451207 4.387506 2.448527 4.884602 5.827834 20 C 4.733976 4.805458 2.437880 4.682199 6.159809 21 C 4.826383 2.529662 3.451431 6.031448 5.402817 22 C 3.915481 4.530427 6.172730 4.771733 2.436427 23 C 5.072798 5.079144 2.793636 5.204047 6.524031 24 C 4.935869 5.490871 7.009856 5.344593 3.583562 25 C 5.611928 3.472436 4.080328 6.529032 6.168007 26 C 6.158717 6.669439 8.315890 6.586321 4.723247 27 C 5.211497 5.672473 6.991387 5.420225 4.117482 28 C 7.349478 7.778502 9.410139 7.667375 5.971332 29 C 6.572350 6.939385 8.257701 6.687190 5.502446 30 C 7.529361 7.897877 9.386774 7.713448 6.299076 31 C 8.909713 9.220017 10.687373 9.026542 7.716496 32 H 1.094018 2.828863 2.627416 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173571 2.617415 34 H 2.742322 1.089220 2.867183 4.223691 3.050076 35 H 2.163913 4.176493 3.550954 1.090368 2.747183 36 H 2.171226 4.247188 2.714190 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726994 38 H 3.221839 2.417877 2.722720 3.769856 3.749319 39 H 3.734438 3.886456 2.127910 3.601466 4.925731 40 H 5.168282 5.065819 3.424042 5.673238 6.472392 41 H 5.612473 5.716067 3.422344 5.377189 7.015081 42 H 4.980532 2.865937 3.743291 6.268890 5.552630 43 H 4.951117 5.401032 7.171639 5.816149 3.496374 44 H 6.468724 4.455439 4.879421 7.253235 7.020775 45 H 6.341742 6.891253 8.599827 6.866362 4.849568 46 H 4.559774 5.025159 6.126392 4.693561 3.710012 47 H 8.288351 8.705803 10.403388 8.627834 6.867910 48 H 7.036808 7.339223 8.491998 7.036310 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621689 6.789943 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754798 1.390326 8.128119 2.423525 0.000000 21 C 3.487647 4.161117 6.813691 4.212252 4.793785 22 C 6.644312 7.271888 1.367388 7.998523 8.540139 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888426 7.760679 1.475648 9.242656 9.133605 25 C 4.662733 4.193656 7.295975 5.277357 4.855284 26 C 9.112954 9.125327 2.510954 10.478904 10.492747 27 C 8.055410 7.514505 2.481610 9.363037 8.893298 28 C 10.298857 10.110878 3.780989 11.657804 11.491549 29 C 9.372041 8.678050 3.761301 10.661663 10.045535 30 C 10.417469 9.913670 4.270407 11.743421 11.291777 31 C 11.764018 11.132007 5.706262 13.075043 12.499812 32 H 2.754741 3.832057 4.311445 3.978486 4.800764 33 H 4.136268 4.474362 3.591162 5.461129 5.727015 34 H 2.925697 4.169654 4.659782 4.208705 5.169072 35 H 4.587818 3.832101 4.098128 5.611674 4.994787 36 H 3.412831 2.987126 5.353032 4.197489 3.843642 37 H 4.583984 4.616382 4.323891 5.549636 5.573302 38 H 4.000691 2.892913 4.896596 5.052336 4.206130 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383812 4.640792 7.060575 4.035272 5.154159 43 H 7.560148 8.308708 2.211072 8.903836 9.563799 44 H 5.548155 4.734374 8.026711 6.045166 5.287502 45 H 9.254172 9.528920 2.741254 10.620369 10.868866 46 H 7.274300 6.540505 2.666888 8.539906 7.911082 47 H 11.240567 11.147391 4.656993 12.607115 12.525798 48 H 9.695881 8.747334 4.628862 10.931735 10.082734 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793715 8.833710 0.000000 24 C 7.811177 2.540008 9.774898 0.000000 25 C 2.087925 7.700469 5.339131 7.992472 0.000000 26 C 8.931684 3.037012 11.082746 1.399785 9.188723 27 C 7.878833 3.763279 9.707787 1.399728 7.698406 28 C 9.957219 4.417220 12.178448 2.421144 10.001357 29 C 9.021433 4.947070 10.936431 2.420534 8.646681 30 C 9.999482 5.212816 12.114631 2.794989 9.757157 31 C 11.228806 6.624937 13.385372 4.230869 10.833797 32 H 4.830909 4.224761 4.834283 5.692924 5.969448 33 H 3.244510 3.825840 6.113913 4.578378 3.881780 34 H 2.647958 4.482021 5.158035 5.913700 4.134851 35 H 6.334696 4.872575 5.753840 4.900582 6.506171 36 H 6.022777 5.793863 4.352254 6.403384 6.492632 37 H 6.910361 4.664221 5.962948 5.391198 7.550671 38 H 3.711069 5.643514 5.102301 5.563311 3.195962 39 H 4.619202 7.250468 3.371472 7.377847 4.220333 40 H 4.692916 8.503462 2.160548 9.962308 5.997878 41 H 5.606973 9.411278 2.142773 9.805367 5.342047 42 H 1.080417 6.904656 4.870596 8.178526 3.147411 43 H 7.598915 1.079762 9.802715 2.944436 8.502112 44 H 3.131663 8.541813 5.902462 8.587381 1.080221 45 H 9.148736 2.750420 11.338873 2.161119 9.630540 46 H 7.193458 4.020111 8.789914 2.144556 6.896645 47 H 10.856456 5.083089 13.175905 3.404638 10.961722 48 H 9.290727 5.885382 11.076357 3.404059 8.677762 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075136 7.516940 8.387213 33 H 5.718882 4.781701 6.787726 6.016436 6.916959 34 H 6.978592 6.316724 8.182732 7.624217 8.468819 35 H 6.199238 4.730661 7.145889 5.910383 7.024107 36 H 7.666254 6.397430 8.729707 7.633917 8.718038 37 H 6.498516 5.637225 7.608774 6.883644 7.779319 38 H 6.920272 5.145029 7.755579 6.216064 7.451796 39 H 8.770519 6.954158 9.648408 8.025151 9.319314 40 H 11.140760 10.190210 12.368410 11.516034 12.542559 41 H 11.187056 9.438277 12.113409 10.512164 11.808687 42 H 9.231425 8.412787 10.340155 9.614013 10.515563 43 H 2.935191 4.300480 4.264965 5.302323 5.289532 44 H 9.786366 8.143424 10.491186 8.971859 10.120336 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229769 3.324487 0.000000 34 H 9.832285 2.600315 1.779572 0.000000 35 H 8.272760 3.058828 4.255715 4.717505 0.000000 36 H 10.003925 2.497819 4.736510 4.539453 1.776682 37 H 9.097608 2.479703 4.891963 4.857301 1.774825 38 H 8.616302 4.034446 2.553445 3.474545 3.463092 39 H 10.468847 4.281075 4.507417 4.623639 3.497841 40 H 13.900829 4.514716 6.141011 4.682635 6.493133 41 H 12.953329 5.773585 6.576040 6.170921 5.545561 42 H 11.793761 4.750617 3.640969 2.545055 6.731807 43 H 6.630676 5.161704 4.657640 5.256099 5.930993 44 H 11.101051 6.907146 4.770757 5.186336 7.115287 45 H 4.585070 6.837369 5.980148 7.034222 6.637964 46 H 4.601957 5.569609 4.236578 5.782499 3.917380 47 H 2.672986 8.953390 7.704753 9.042235 8.149798 48 H 2.675109 8.045874 6.467045 8.129030 6.150897 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805641 0.000000 39 H 3.106219 4.656191 2.418276 0.000000 40 H 5.015881 6.213977 6.027253 4.947688 0.000000 41 H 4.496408 6.265191 4.757431 2.498573 4.295687 42 H 6.249198 7.040895 4.525801 5.268866 4.283328 43 H 6.834164 5.632788 6.630869 8.308564 9.340950 44 H 7.179361 8.307599 3.721487 4.599622 6.795817 45 H 7.954341 6.668994 7.476453 9.284418 11.194589 46 H 5.593545 5.068736 4.187132 5.924872 9.419208 47 H 9.702685 8.500472 8.802334 10.710311 13.280698 48 H 7.897269 7.324927 6.270194 7.989285 11.843331 41 42 43 44 45 41 H 0.000000 42 H 6.057144 0.000000 43 H 10.454122 7.573252 0.000000 44 H 5.576981 4.162660 9.346182 0.000000 45 H 11.632315 9.326085 2.300789 10.309561 0.000000 46 H 8.412644 7.795589 4.762607 7.313064 4.292191 47 H 13.167649 11.193224 4.724827 11.460973 2.458078 48 H 10.446750 9.977174 6.318510 8.879799 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0776076540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0354241281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000042 -0.000001464 -0.000000754 2 9 0.000000056 -0.000000985 -0.000000408 3 9 -0.000000024 0.000000739 -0.000000385 4 8 0.000000023 0.000000724 0.000000235 5 7 0.000000091 -0.000000443 0.000001010 6 7 -0.000000038 -0.000000183 -0.000000517 7 7 -0.000000042 0.000000191 0.000001665 8 7 -0.000000082 -0.000000247 0.000002039 9 7 -0.000000020 0.000000918 0.000000497 10 6 -0.000000022 0.000000107 -0.000000129 11 6 0.000000058 -0.000000221 -0.000000760 12 6 0.000000004 -0.000000531 0.000000468 13 6 -0.000000048 0.000000222 -0.000000002 14 6 -0.000000015 0.000000519 -0.000001313 15 6 0.000000077 -0.000000390 -0.000000897 16 6 0.000000064 -0.000000272 -0.000000407 17 6 -0.000000084 0.000000953 -0.000000116 18 6 0.000000033 -0.000000586 -0.000000503 19 6 -0.000000056 -0.000000139 -0.000000430 20 6 0.000000029 0.000001133 -0.000000128 21 6 0.000000030 -0.000000686 0.000001472 22 6 0.000000015 -0.000001314 -0.000000785 23 6 -0.000000007 0.000000573 -0.000000260 24 6 -0.000000068 -0.000000285 -0.000000337 25 6 0.000000050 0.000000094 0.000002089 26 6 -0.000000024 -0.000000694 -0.000000414 27 6 -0.000000001 0.000000408 0.000000049 28 6 0.000000065 -0.000000364 -0.000000220 29 6 -0.000000077 0.000000754 0.000000189 30 6 -0.000000025 0.000000308 0.000000169 31 6 0.000000025 0.000000670 0.000000336 32 1 -0.000000030 -0.000000575 -0.000001018 33 1 0.000000036 -0.000000607 0.000000652 34 1 0.000000024 -0.000001116 0.000000345 35 1 -0.000000011 0.000000901 -0.000001147 36 1 -0.000000010 0.000000713 -0.000001400 37 1 0.000000006 0.000000310 -0.000001876 38 1 0.000000024 0.000000719 0.000000742 39 1 -0.000000074 0.000001344 0.000000089 40 1 0.000000019 -0.000000565 -0.000000530 41 1 -0.000000039 0.000001677 -0.000000034 42 1 0.000000011 -0.000001258 0.000001281 43 1 0.000000034 -0.000001787 -0.000000683 44 1 -0.000000036 0.000000617 0.000002523 45 1 0.000000043 -0.000001223 -0.000000642 46 1 -0.000000009 0.000000731 0.000000067 47 1 0.000000009 -0.000000680 -0.000000268 48 1 -0.000000023 0.000001289 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002523 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000040 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 34 64 85 88 132 DE= 1.50D-11 DEPred=-5.44D-11 R=-2.76D-01 Trust test=-2.76D-01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00151 0.00245 0.00264 0.00330 0.00460 Eigenvalues --- 0.00548 0.01024 0.01150 0.01499 0.01609 Eigenvalues --- 0.01702 0.01804 0.01875 0.01987 0.02099 Eigenvalues --- 0.02133 0.02151 0.02176 0.02177 0.02190 Eigenvalues --- 0.02202 0.02212 0.02219 0.02242 0.02273 Eigenvalues --- 0.02277 0.02284 0.02344 0.02370 0.02440 Eigenvalues --- 0.02520 0.02984 0.03359 0.03840 0.04633 Eigenvalues --- 0.04880 0.05093 0.05215 0.05596 0.05635 Eigenvalues --- 0.05686 0.05820 0.06334 0.06473 0.07758 Eigenvalues --- 0.07872 0.08249 0.08780 0.09227 0.12165 Eigenvalues --- 0.13049 0.14269 0.15277 0.15632 0.15648 Eigenvalues --- 0.15910 0.15968 0.15985 0.15987 0.16004 Eigenvalues --- 0.16017 0.16043 0.16104 0.16517 0.16865 Eigenvalues --- 0.17493 0.18835 0.20488 0.20924 0.21920 Eigenvalues --- 0.22437 0.22724 0.22848 0.23418 0.23717 Eigenvalues --- 0.24083 0.24205 0.24551 0.24879 0.25213 Eigenvalues --- 0.25508 0.25870 0.26395 0.27091 0.27341 Eigenvalues --- 0.28028 0.28579 0.29655 0.31323 0.31562 Eigenvalues --- 0.31967 0.32983 0.33209 0.34019 0.34351 Eigenvalues --- 0.34510 0.34600 0.34767 0.34847 0.35284 Eigenvalues --- 0.35407 0.35419 0.35500 0.35527 0.35641 Eigenvalues --- 0.35668 0.35806 0.35984 0.36183 0.36414 Eigenvalues --- 0.36952 0.38757 0.41069 0.41580 0.42367 Eigenvalues --- 0.42983 0.43816 0.44159 0.45905 0.46269 Eigenvalues --- 0.46720 0.47048 0.47452 0.47695 0.47887 Eigenvalues --- 0.48811 0.49201 0.49733 0.50206 0.51589 Eigenvalues --- 0.52590 0.53472 0.55033 0.56417 0.60439 Eigenvalues --- 0.62346 0.64390 1.27431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.76572647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83186 0.16814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.997401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719692 2.594771 2 9 0 -3.548506 -0.954848 1.778524 3 9 0 -6.994528 -0.945083 -1.383006 4 8 0 -0.814691 0.222596 -1.278020 5 7 0 -2.097958 2.014388 0.698585 6 7 0 1.549813 -1.063087 0.252817 7 7 0 -1.832685 2.723078 -0.422905 8 7 0 -3.638144 3.568442 0.633393 9 7 0 8.612155 1.019671 -1.665191 10 6 0 -1.509664 -0.228782 -0.144023 11 6 0 -0.881543 -1.592046 0.276929 12 6 0 -1.347341 0.810985 0.992399 13 6 0 -2.997373 -0.431836 -0.467394 14 6 0 -0.813225 -2.562897 -0.906238 15 6 0 0.483073 -1.423728 0.893568 16 6 0 -3.942579 -0.781208 0.494754 17 6 0 -3.470304 -0.266415 -1.769011 18 6 0 2.649743 -0.992350 1.080795 19 6 0 -5.287165 -0.959102 0.221176 20 6 0 -4.810815 -0.435680 -2.096710 21 6 0 -3.181668 2.524958 1.303409 22 6 0 2.404307 -1.311071 2.387672 23 6 0 -5.698474 -0.778914 -1.090282 24 6 0 3.943160 -0.575760 0.505415 25 6 0 -2.782860 3.642507 -0.414575 26 6 0 5.141585 -0.713977 1.215395 27 6 0 3.975164 -0.026238 -0.781535 28 6 0 6.343825 -0.303499 0.662322 29 6 0 5.172803 0.385631 -1.344637 30 6 0 6.363289 0.250373 -0.622610 31 6 0 7.607159 0.675811 -1.200144 32 1 0 -1.539509 -2.010870 1.044094 33 1 0 -0.290331 1.069782 1.080949 34 1 0 -1.705028 0.422720 1.945138 35 1 0 -0.146066 -2.170477 -1.674227 36 1 0 -1.805645 -2.709203 -1.339307 37 1 0 -0.434462 -3.531936 -0.572745 38 1 0 -0.993021 1.173790 -1.371697 39 1 0 -2.753562 -0.004776 -2.537703 40 1 0 -5.985369 -1.226433 1.003849 41 1 0 -5.166828 -0.304935 -3.111216 42 1 0 -3.589806 2.111631 2.214388 43 1 0 3.087507 -1.316021 3.223793 44 1 0 -2.853483 4.391704 -1.189555 45 1 0 5.144379 -1.157910 2.205006 46 1 0 3.046700 0.073335 -1.331472 47 1 0 7.268801 -0.414910 1.216609 48 1 0 5.191311 0.813101 -2.340775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606252 4.266449 6.290062 0.000000 5 N 5.064252 3.476596 6.088340 2.960449 0.000000 6 N 2.560557 5.322815 8.700322 3.096340 4.793307 7 N 5.959197 4.617085 6.404829 2.831950 1.352904 8 N 7.145796 4.666852 5.975206 4.777036 2.188951 9 N 9.352721 12.792169 15.732401 9.468403 11.012875 10 C 3.850641 2.894864 5.668501 1.404521 2.467364 11 C 2.837049 3.126260 6.367303 2.390661 3.829337 12 C 3.656294 2.929384 6.373151 2.405144 1.448424 13 C 5.007411 2.370957 4.132677 2.418573 2.855252 14 C 3.925562 4.156384 6.407272 2.810195 5.017722 15 C 1.747183 4.154109 7.831118 3.018338 4.303530 16 C 5.225517 1.354072 3.587092 3.732832 3.355523 17 C 6.241874 3.614563 3.609674 2.744537 3.629659 18 C 2.536185 6.237509 9.954120 4.363760 5.632692 19 C 6.530946 2.334156 2.342795 4.862820 4.386411 20 C 7.387510 4.108576 2.353183 4.131899 4.601749 21 C 5.927767 3.531198 5.813426 4.191328 1.341984 22 C 1.717087 5.994492 10.133610 5.113842 5.846544 23 C 7.486020 3.589340 1.339051 4.988948 4.895538 24 C 3.984184 7.608520 11.105655 5.143458 6.575811 25 C 7.091305 5.150881 6.302538 4.039185 2.087819 26 C 4.712210 8.711648 12.413313 6.524685 7.753841 27 C 4.967133 8.001365 11.024527 4.821942 6.575539 28 C 6.085796 9.976391 13.509503 7.435459 8.754291 29 C 6.286279 9.360141 12.239943 5.990083 7.726031 30 C 6.763712 10.269454 13.432744 7.207894 8.743570 31 C 8.195602 11.661063 14.692515 8.434395 9.979291 32 H 2.780064 2.385506 6.064977 3.302415 4.078473 33 H 3.339757 3.898903 7.421389 2.560745 2.075090 34 H 3.322115 2.307351 6.397363 3.349850 2.059538 35 H 4.385147 4.997584 6.963321 2.516116 5.191648 36 H 4.794231 3.979472 5.480743 3.095349 5.152742 37 H 3.836542 4.676230 7.098084 3.839075 5.928339 38 H 5.209735 4.580993 6.364577 0.972290 2.492700 39 H 6.446268 4.490478 4.494808 2.323299 3.870451 40 H 6.937739 2.571416 2.606653 5.834597 5.070313 41 H 8.340399 5.191427 2.595570 4.751841 5.414037 42 H 5.801115 3.097576 5.820385 4.844237 2.129021 43 H 2.454607 6.801171 11.090881 6.153114 6.660131 44 H 8.040613 6.154524 6.757734 4.641763 3.128502 45 H 4.447792 8.705709 12.659866 7.039019 8.048865 46 H 4.889545 7.363829 10.092873 3.864644 5.861426 47 H 6.789965 10.845341 14.507986 8.483657 9.690511 48 H 7.106667 9.822356 12.349219 6.127822 7.988381 6 7 8 9 10 6 N 0.000000 7 N 5.121810 0.000000 8 N 6.964969 2.256122 0.000000 9 N 7.608765 10.655494 12.722010 0.000000 10 C 3.195926 2.982548 4.421958 10.311343 0.000000 11 C 2.488346 4.473782 5.861446 10.036094 1.558918 12 C 3.528828 2.427909 3.602809 10.310087 1.548844 13 C 4.646943 3.363326 4.198159 11.761068 1.535929 14 C 3.029321 5.405038 6.924157 10.111805 2.552272 15 C 1.295592 4.928674 6.478724 8.865632 2.544698 16 C 5.504940 4.192109 4.362494 12.865842 2.575323 17 C 5.470287 3.664815 4.528338 12.151157 2.546785 18 C 1.378549 6.013125 7.780650 6.865787 4.402712 19 C 6.837842 5.089864 4.836098 14.165628 3.864744 20 C 6.809662 4.652809 4.986142 13.508530 3.841014 21 C 6.030317 2.199810 1.321419 12.254498 3.531818 22 C 2.312847 6.490439 7.962308 7.771450 4.785394 23 C 7.377149 5.258675 5.110334 14.434664 4.329455 24 C 2.455484 6.715988 8.641004 5.390403 5.502313 25 C 6.431180 1.322215 1.354708 11.759663 4.084250 26 C 3.734871 7.945930 9.785779 4.831994 6.806066 27 C 2.833243 6.435717 8.537341 4.834921 5.525467 28 C 4.871059 8.785965 10.706655 3.509047 7.895129 29 C 4.216242 7.442452 9.574741 3.511966 6.817209 30 C 5.065679 8.563185 10.612059 2.595417 7.902027 31 C 6.467326 9.690513 11.755254 1.159536 9.222263 32 H 3.326909 4.964705 5.975087 10.935296 2.142043 33 H 2.936165 2.715478 4.201364 9.316548 2.161850 34 H 3.957975 3.303872 3.918313 10.946921 2.197092 35 H 2.795678 5.325164 7.103162 9.321135 2.823315 36 H 4.062468 5.509101 6.830697 11.069835 2.769259 37 H 3.273242 6.411137 7.882494 10.185865 3.500098 38 H 3.756151 2.001382 4.092849 9.610895 1.934247 39 H 5.236989 3.572334 4.858623 11.445099 2.706873 40 H 7.574279 5.905849 5.351404 15.008546 4.727034 41 H 7.550151 5.245225 5.600180 13.917829 4.710083 42 H 6.351558 3.227485 2.150391 12.850345 3.920029 43 H 3.354874 7.336280 8.706465 7.738175 5.801573 44 H 7.157108 2.100975 2.148626 11.960673 4.924213 45 H 4.091570 8.405201 10.096588 5.634337 7.117408 46 H 2.458067 5.626280 7.795101 5.655193 4.718237 47 H 5.835739 9.765860 11.626206 3.488179 8.885235 48 H 4.848434 7.527466 9.715804 3.493030 7.128415 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529467 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863942 4.489797 17 C 3.555960 3.645977 1.394717 3.616390 4.904884 18 C 3.670941 4.385944 5.882259 4.290345 2.217115 19 C 4.451206 4.387506 2.448527 4.884604 5.827832 20 C 4.733975 4.805457 2.437880 4.682200 6.159809 21 C 4.826381 2.529662 3.451426 6.031445 5.402815 22 C 3.915480 4.530427 6.172730 4.771731 2.436427 23 C 5.072798 5.079144 2.793636 5.204049 6.524030 24 C 4.935868 5.490866 7.009855 5.344593 3.583562 25 C 5.611927 3.472435 4.080328 6.529030 6.168004 26 C 6.158716 6.669437 8.315889 6.586319 4.723246 27 C 5.211497 5.672463 6.991385 5.420227 4.117481 28 C 7.349477 7.778499 9.410138 7.667374 5.971332 29 C 6.572349 6.939375 8.257698 6.687192 5.502446 30 C 7.529360 7.897870 9.386772 7.713449 6.299076 31 C 8.909712 9.220010 10.687371 9.026543 7.716496 32 H 1.094018 2.828863 2.627415 2.153141 2.111453 33 H 2.842763 1.091827 3.461256 4.173570 2.617413 34 H 2.742322 1.089221 2.867182 4.223691 3.050074 35 H 2.163913 4.176491 3.550953 1.090368 2.747185 36 H 2.171226 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726992 38 H 3.221839 2.417875 2.722724 3.769856 3.749317 39 H 3.734439 3.886456 2.127910 3.601467 4.925733 40 H 5.168281 5.065818 3.424042 5.673239 6.472389 41 H 5.612473 5.716067 3.422344 5.377191 7.015082 42 H 4.980528 2.865936 3.743282 6.268885 5.552627 43 H 4.951116 5.401032 7.171639 5.816147 3.496374 44 H 6.468723 4.455439 4.879422 7.253233 7.020772 45 H 6.341741 6.891255 8.599827 6.866358 4.849568 46 H 4.559774 5.025146 6.126389 4.693566 3.710011 47 H 8.288350 8.705802 10.403388 8.627831 6.867909 48 H 7.036807 7.339211 8.491994 7.036314 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789944 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487642 4.161110 6.813690 4.212247 4.793778 22 C 6.644310 7.271889 1.367388 7.998520 8.540138 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888422 7.760680 1.475648 9.242653 9.133606 25 C 4.662734 4.193655 7.295971 5.277359 4.855284 26 C 9.112952 9.125328 2.510954 10.478901 10.492747 27 C 8.055405 7.514505 2.481610 9.363033 8.893298 28 C 10.298854 10.110879 3.780989 11.657802 11.491549 29 C 9.372036 8.678050 3.761301 10.661660 10.045535 30 C 10.417466 9.913670 4.270407 11.743419 11.291777 31 C 11.764015 11.132007 5.706262 13.075040 12.499813 32 H 2.754739 3.832055 4.311445 3.978483 4.800761 33 H 4.136267 4.474363 3.591159 5.461128 5.727015 34 H 2.925696 4.169653 4.659779 4.208703 5.169071 35 H 4.587817 3.832101 4.098131 5.611673 4.994787 36 H 3.412833 2.987130 5.353032 4.197492 3.843646 37 H 4.583988 4.616385 4.323888 5.549640 5.573305 38 H 4.000694 2.892919 4.896592 5.052340 4.206137 39 H 3.348493 1.083079 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383801 4.640782 7.060574 4.035260 5.154146 43 H 7.560145 8.308709 2.211072 8.903832 9.563798 44 H 5.548157 4.734375 8.026707 6.045170 5.287505 45 H 9.254171 9.528921 2.741254 10.620368 10.868867 46 H 7.274295 6.540505 2.666888 8.539903 7.911082 47 H 11.240565 11.147392 4.656993 12.607113 12.525799 48 H 9.695875 8.747333 4.628862 10.931731 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793708 8.833708 0.000000 24 C 7.811173 2.540008 9.774898 0.000000 25 C 2.087925 7.700469 5.339133 7.992465 0.000000 26 C 8.931684 3.037013 11.082745 1.399785 9.188720 27 C 7.878822 3.763278 9.707786 1.399728 7.698391 28 C 9.957217 4.417221 12.178448 2.421144 10.001352 29 C 9.021421 4.947070 10.936430 2.420534 8.646665 30 C 9.999475 5.212816 12.114631 2.794989 9.757146 31 C 11.228798 6.624938 13.385371 4.230869 10.833785 32 H 4.830908 4.224761 4.834280 5.692924 5.969447 33 H 3.244511 3.825841 6.113913 4.578373 3.881779 34 H 2.647959 4.482019 5.158034 5.913695 4.134851 35 H 6.334691 4.872577 5.753840 4.900585 6.506165 36 H 6.022776 5.793861 4.352258 6.403384 6.492633 37 H 6.910359 4.664217 5.962952 5.391195 7.550670 38 H 3.711067 5.643512 5.102307 5.563305 3.195960 39 H 4.619196 7.250471 3.371472 7.377850 4.220332 40 H 4.692911 8.503457 2.160548 9.962304 5.997880 41 H 5.606966 9.411278 2.142773 9.805369 5.342047 42 H 1.080417 6.904658 4.870583 8.178523 3.147410 43 H 7.598918 1.079762 9.802713 2.944436 8.502113 44 H 3.131663 8.541812 5.902467 8.587373 1.080221 45 H 9.148741 2.750422 11.338872 2.161119 9.630541 46 H 7.193443 4.020110 8.789912 2.144556 6.896626 47 H 10.856457 5.083090 13.175905 3.404638 10.961718 48 H 9.290710 5.885381 11.076356 3.404059 8.677740 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138673 8.075136 7.516940 8.387213 33 H 5.718880 4.781689 6.787722 6.016424 6.916951 34 H 6.978589 6.316715 8.182728 7.624208 8.468812 35 H 6.199239 4.730666 7.145890 5.910388 7.024110 36 H 7.666252 6.397434 8.729707 7.633921 8.718040 37 H 6.498510 5.637226 7.608769 6.883644 7.779317 38 H 6.920267 5.145019 7.755574 6.216053 7.451787 39 H 8.770522 6.954160 9.648411 8.025153 9.319316 40 H 11.140757 10.190205 12.368406 11.516029 12.542555 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231427 8.412777 10.340154 9.614003 10.515558 43 H 2.935192 4.300480 4.264967 5.302323 5.289532 44 H 9.786362 8.143409 10.491180 8.971841 10.120323 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229760 3.324488 0.000000 34 H 9.832277 2.600315 1.779572 0.000000 35 H 8.272763 3.058828 4.255713 4.717503 0.000000 36 H 10.003927 2.497818 4.736511 4.539454 1.776682 37 H 9.097606 2.479705 4.891961 4.857301 1.774825 38 H 8.616294 4.034446 2.553441 3.474543 3.463089 39 H 10.468849 4.281075 4.507419 4.623639 3.497840 40 H 13.900825 4.514712 6.141010 4.682633 6.493133 41 H 12.953332 5.773582 6.576041 6.170920 5.545560 42 H 11.793755 4.750613 3.640971 2.545055 6.731800 43 H 6.630676 5.161704 4.657641 5.256098 5.930994 44 H 11.101036 6.907146 4.770755 5.186336 7.115282 45 H 4.585071 6.837370 5.980150 7.034223 6.637963 46 H 4.601958 5.569608 4.236562 5.782487 3.917388 47 H 2.672987 8.953389 7.704751 9.042233 8.149798 48 H 2.675109 8.045874 6.467030 8.129018 6.150904 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967246 4.805640 0.000000 39 H 3.106223 4.656193 2.418283 0.000000 40 H 5.015883 6.213981 6.027257 4.947688 0.000000 41 H 4.496412 6.265194 4.757438 2.498573 4.295687 42 H 6.249194 7.040892 4.525797 5.268857 4.283316 43 H 6.834162 5.632784 6.630867 8.308567 9.340945 44 H 7.179364 8.307598 3.721486 4.599622 6.795822 45 H 7.954338 6.668986 7.476451 9.284421 11.194586 46 H 5.593552 5.068741 4.187119 5.924874 9.419203 47 H 9.702683 8.500465 8.802329 10.710314 13.280695 48 H 7.897275 7.324930 6.270181 7.989287 11.843327 41 42 43 44 45 41 H 0.000000 42 H 6.057132 0.000000 43 H 10.454123 7.573256 0.000000 44 H 5.576985 4.162659 9.346182 0.000000 45 H 11.632316 9.326092 2.300793 10.309562 0.000000 46 H 8.412646 7.795575 4.762606 7.313043 4.292191 47 H 13.167651 11.193227 4.724828 11.460968 2.458078 48 H 10.446752 9.977160 6.318510 8.879776 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832803 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779913361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0358077952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1456 486. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 2 cycles NFock= 2 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 -0.000000063 -0.000001373 -0.000000937 2 9 -0.000000064 -0.000001003 -0.000000508 3 9 -0.000000068 0.000000721 -0.000000377 4 8 -0.000000019 0.000000718 0.000000078 5 7 0.000000207 -0.000000374 0.000001202 6 7 0.000000282 -0.000000093 -0.000000456 7 7 -0.000000358 0.000000166 0.000001588 8 7 0.000000016 -0.000000227 0.000001812 9 7 0.000000053 0.000000923 0.000000501 10 6 0.000000032 0.000000012 0.000000078 11 6 -0.000000089 -0.000000134 -0.000000835 12 6 -0.000000053 -0.000000441 0.000000570 13 6 -0.000000014 0.000000227 -0.000000353 14 6 -0.000000016 0.000000399 -0.000001388 15 6 -0.000000032 -0.000000642 -0.000000644 16 6 -0.000000025 -0.000000340 -0.000000093 17 6 0.000000015 0.000000955 -0.000000023 18 6 -0.000000072 -0.000000592 -0.000000580 19 6 0.000000085 -0.000000136 -0.000000364 20 6 -0.000000085 0.000001120 -0.000000106 21 6 0.000000191 -0.000001008 0.000001630 22 6 0.000000187 -0.000001289 -0.000000738 23 6 0.000000079 0.000000614 -0.000000389 24 6 -0.000000035 -0.000000263 -0.000000328 25 6 0.000000097 0.000000374 0.000002037 26 6 0.000000015 -0.000000628 -0.000000402 27 6 -0.000000036 0.000000386 0.000000028 28 6 -0.000000013 -0.000000342 -0.000000098 29 6 -0.000000039 0.000000648 0.000000216 30 6 0.000000058 0.000000366 0.000000056 31 6 -0.000000164 0.000000608 0.000000348 32 1 0.000000064 -0.000000597 -0.000001030 33 1 -0.000000019 -0.000000605 0.000000643 34 1 0.000000020 -0.000001090 0.000000315 35 1 -0.000000005 0.000000921 -0.000001112 36 1 -0.000000028 0.000000740 -0.000001409 37 1 -0.000000027 0.000000301 -0.000001851 38 1 -0.000000060 0.000000710 0.000000694 39 1 0.000000017 0.000001384 0.000000112 40 1 -0.000000002 -0.000000581 -0.000000533 41 1 -0.000000039 0.000001684 -0.000000046 42 1 -0.000000029 -0.000001206 0.000001373 43 1 0.000000029 -0.000001747 -0.000000749 44 1 -0.000000035 0.000000634 0.000002484 45 1 0.000000008 -0.000001195 -0.000000631 46 1 0.000000040 0.000000681 0.000000059 47 1 0.000000016 -0.000000631 -0.000000254 48 1 -0.000000020 0.000001242 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002484 RMS 0.000000701 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 0.000000083 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 34 64 83 85 88 133 DE= 3.00D-11 DEPred=-4.00D-12 R=-7.51D+00 Trust test=-7.51D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00192 0.00244 0.00311 0.00429 0.00458 Eigenvalues --- 0.00557 0.01033 0.01153 0.01504 0.01611 Eigenvalues --- 0.01695 0.01832 0.01930 0.01980 0.02100 Eigenvalues --- 0.02148 0.02158 0.02175 0.02180 0.02191 Eigenvalues --- 0.02206 0.02212 0.02222 0.02242 0.02273 Eigenvalues --- 0.02278 0.02285 0.02344 0.02410 0.02468 Eigenvalues --- 0.02523 0.02991 0.03438 0.03869 0.04755 Eigenvalues --- 0.04878 0.05105 0.05403 0.05599 0.05685 Eigenvalues --- 0.05737 0.05842 0.06452 0.06799 0.07734 Eigenvalues --- 0.08077 0.08288 0.09221 0.09598 0.12208 Eigenvalues --- 0.13238 0.14165 0.15270 0.15639 0.15703 Eigenvalues --- 0.15921 0.15965 0.15985 0.15991 0.16004 Eigenvalues --- 0.16017 0.16044 0.16113 0.16492 0.16836 Eigenvalues --- 0.17533 0.18870 0.20576 0.21651 0.21916 Eigenvalues --- 0.22462 0.22755 0.22899 0.23445 0.23806 Eigenvalues --- 0.24149 0.24256 0.24543 0.24880 0.25215 Eigenvalues --- 0.25582 0.25895 0.26389 0.27119 0.27270 Eigenvalues --- 0.28542 0.28654 0.29710 0.31320 0.31726 Eigenvalues --- 0.32236 0.33020 0.33865 0.34090 0.34432 Eigenvalues --- 0.34562 0.34629 0.34762 0.34844 0.35256 Eigenvalues --- 0.35407 0.35478 0.35503 0.35531 0.35643 Eigenvalues --- 0.35661 0.35848 0.36063 0.36206 0.36312 Eigenvalues --- 0.36804 0.38639 0.41323 0.42163 0.42552 Eigenvalues --- 0.43008 0.44011 0.44086 0.45811 0.46286 Eigenvalues --- 0.46781 0.46830 0.47494 0.47624 0.47871 Eigenvalues --- 0.48651 0.49071 0.49755 0.50434 0.51611 Eigenvalues --- 0.52726 0.53468 0.55283 0.56272 0.60894 Eigenvalues --- 0.62982 0.65314 1.27499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.12213074D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92067360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90865 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07105 0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 -0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A55 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A56 2.21321 -0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A82 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D2 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 -0.00000 0.00000 -0.00001 -0.00001 -0.00599 D4 3.12240 -0.00000 0.00000 0.00001 0.00001 3.12241 D5 -2.82729 0.00000 0.00000 0.00000 0.00000 -2.82729 D6 -0.74197 -0.00000 0.00000 0.00000 0.00000 -0.74197 D7 1.37386 0.00000 0.00000 0.00000 0.00000 1.37386 D8 3.03543 0.00000 0.00000 0.00001 0.00001 3.03544 D9 0.01182 0.00000 0.00000 -0.00000 -0.00000 0.01181 D10 -1.03352 0.00000 0.00000 0.00000 0.00000 -1.03352 D11 1.04952 0.00000 0.00000 0.00001 0.00001 1.04953 D12 3.11567 0.00000 0.00000 0.00001 0.00001 3.11568 D13 1.96259 0.00000 0.00000 0.00002 0.00002 1.96261 D14 -2.23755 0.00000 0.00000 0.00002 0.00002 -2.23753 D15 -0.17140 0.00000 0.00000 0.00002 0.00002 -0.17138 D16 -0.01814 -0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.02637 -0.00000 0.00000 -0.00002 -0.00002 -3.02638 D19 0.11947 0.00000 0.00000 -0.00002 -0.00002 0.11945 D20 -0.00572 -0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D22 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D23 -3.12672 0.00000 0.00000 -0.00001 -0.00001 -3.12673 D24 -0.00207 -0.00000 0.00000 0.00001 0.00001 -0.00206 D25 3.13375 -0.00000 0.00000 0.00000 0.00000 3.13375 D26 0.01559 -0.00000 0.00000 0.00000 0.00000 0.01559 D27 -3.13047 -0.00000 0.00000 0.00000 0.00000 -3.13046 D28 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.90220 -0.00000 0.00000 -0.00000 -0.00000 -0.90221 D31 1.26400 0.00000 0.00000 -0.00000 -0.00000 1.26400 D32 -2.97265 -0.00000 0.00000 -0.00000 -0.00000 -2.97266 D33 -2.97260 0.00000 0.00000 -0.00000 -0.00000 -2.97260 D34 -0.80640 0.00000 0.00000 -0.00000 -0.00000 -0.80640 D35 1.24014 0.00000 0.00000 -0.00000 -0.00000 1.24013 D36 1.19358 -0.00000 0.00000 -0.00000 -0.00000 1.19358 D37 -2.92340 0.00000 0.00000 -0.00000 -0.00000 -2.92340 D38 -0.87687 -0.00000 0.00000 -0.00000 -0.00000 -0.87687 D39 1.23723 -0.00000 0.00000 0.00000 0.00000 1.23723 D40 -0.84653 -0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 -0.00000 0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 0.00000 0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96694 0.00000 0.00000 -0.00000 -0.00000 -2.96694 D47 1.21022 0.00000 0.00000 -0.00000 -0.00000 1.21022 D48 -3.05756 -0.00000 0.00000 -0.00000 -0.00000 -3.05757 D49 0.08103 -0.00000 0.00000 -0.00000 -0.00000 0.08103 D50 1.16396 -0.00000 0.00000 -0.00000 -0.00000 1.16396 D51 -1.98063 -0.00000 0.00000 -0.00000 -0.00000 -1.98063 D52 -0.95432 0.00000 0.00000 -0.00000 -0.00000 -0.95432 D53 2.18428 0.00000 0.00000 -0.00000 -0.00000 2.18428 D54 1.11753 -0.00000 0.00000 -0.00001 -0.00001 1.11752 D55 -0.98368 -0.00000 0.00000 -0.00001 -0.00001 -0.98369 D56 -3.07386 -0.00000 0.00000 -0.00001 -0.00001 -3.07387 D57 -1.06753 0.00000 0.00000 -0.00001 -0.00001 -1.06753 D58 3.11445 0.00000 0.00000 -0.00001 -0.00001 3.11444 D59 1.02427 0.00000 0.00000 -0.00001 -0.00001 1.02426 D60 -3.12309 -0.00000 0.00000 -0.00001 -0.00001 -3.12310 D61 1.05888 0.00000 0.00000 -0.00001 -0.00001 1.05887 D62 -1.03129 -0.00000 0.00000 -0.00001 -0.00001 -1.03131 D63 1.92798 -0.00000 0.00000 -0.00004 -0.00004 1.92794 D64 -1.21766 -0.00000 0.00000 -0.00004 -0.00004 -1.21770 D65 -2.17882 -0.00000 0.00000 -0.00004 -0.00004 -2.17887 D66 0.95872 -0.00000 0.00000 -0.00004 -0.00004 0.95868 D67 -0.10689 -0.00000 0.00000 -0.00004 -0.00004 -0.10693 D68 3.03066 0.00000 0.00000 -0.00004 -0.00004 3.03062 D69 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D70 3.13390 -0.00000 0.00000 0.00000 0.00000 3.13390 D71 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D74 0.01367 -0.00000 0.00000 -0.00000 -0.00000 0.01367 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D77 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D78 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00001 0.00001 0.00425 D86 -3.12280 0.00000 0.00000 -0.00001 -0.00001 -3.12281 D87 3.13062 0.00000 0.00000 0.00001 0.00001 3.13063 D88 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D89 -2.93452 -0.00000 0.00000 -0.00006 -0.00006 -2.93459 D90 0.20895 -0.00000 0.00000 -0.00006 -0.00006 0.20889 D91 0.22282 -0.00000 0.00000 -0.00007 -0.00007 0.22275 D92 -2.91689 -0.00000 0.00000 -0.00007 -0.00007 -2.91695 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 0.00000 0.00000 -0.00001 -0.00001 -3.12965 D102 0.02638 -0.00000 0.00000 -0.00001 -0.00001 0.02637 D103 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01006 D104 -3.11710 -0.00000 0.00000 -0.00001 -0.00001 -3.11710 D105 3.13142 0.00000 0.00000 0.00001 0.00001 3.13142 D106 -0.00902 -0.00000 0.00000 0.00001 0.00001 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.724346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749448 -1.719626 2.594771 2 9 0 -3.548510 -0.954891 1.778506 3 9 0 -6.994520 -0.945118 -1.383039 4 8 0 -0.814696 0.222642 -1.278005 5 7 0 -2.097999 2.014385 0.698622 6 7 0 1.549824 -1.063073 0.252809 7 7 0 -1.832734 2.723095 -0.422856 8 7 0 -3.638187 3.568438 0.633470 9 7 0 8.612196 1.019548 -1.665227 10 6 0 -1.509670 -0.228762 -0.144020 11 6 0 -0.881533 -1.592025 0.276913 12 6 0 -1.347366 0.810988 0.992420 13 6 0 -2.997375 -0.431830 -0.467401 14 6 0 -0.813199 -2.562856 -0.906270 15 6 0 0.483077 -1.423697 0.893559 16 6 0 -3.942580 -0.781233 0.494737 17 6 0 -3.470304 -0.266392 -1.769017 18 6 0 2.649748 -0.992322 1.080794 19 6 0 -5.287162 -0.959141 0.221150 20 6 0 -4.810811 -0.435670 -2.096724 21 6 0 -3.181705 2.524943 1.303464 22 6 0 2.404298 -1.311009 2.387676 23 6 0 -5.698469 -0.778935 -1.090306 24 6 0 3.943172 -0.575757 0.505412 25 6 0 -2.782912 3.642520 -0.414505 26 6 0 5.141583 -0.713893 1.215431 27 6 0 3.975199 -0.026342 -0.781584 28 6 0 6.343829 -0.303447 0.662350 29 6 0 5.172844 0.385494 -1.344694 30 6 0 6.363317 0.250314 -0.622629 31 6 0 7.607194 0.675718 -1.200171 32 1 0 -1.539497 -2.010869 1.044069 33 1 0 -0.290361 1.069797 1.080981 34 1 0 -1.705054 0.422702 1.945150 35 1 0 -0.146051 -2.170410 -1.674255 36 1 0 -1.805617 -2.709175 -1.339338 37 1 0 -0.434415 -3.531892 -0.572795 38 1 0 -0.993036 1.173836 -1.371668 39 1 0 -2.753563 -0.004728 -2.537702 40 1 0 -5.985365 -1.226497 1.003816 41 1 0 -5.166822 -0.304910 -3.111229 42 1 0 -3.589836 2.111598 2.214439 43 1 0 3.087492 -1.315947 3.223804 44 1 0 -2.853543 4.391730 -1.189472 45 1 0 5.144362 -1.157738 2.205083 46 1 0 3.046746 0.073172 -1.331550 47 1 0 7.268794 -0.414796 1.216670 48 1 0 5.191370 0.812880 -2.340868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441121 0.000000 3 F 8.740245 4.676585 0.000000 4 O 4.606230 4.266449 6.290065 0.000000 5 N 5.064205 3.476598 6.088340 2.960450 0.000000 6 N 2.560557 5.322824 8.700329 3.096354 4.793340 7 N 5.959153 4.617084 6.404824 2.831951 1.352904 8 N 7.145745 4.666868 5.975237 4.777048 2.188951 9 N 9.352725 12.792204 15.732423 9.468436 11.012981 10 C 3.850619 2.894864 5.668502 1.404520 2.467364 11 C 2.837049 3.126257 6.367302 2.390660 3.829336 12 C 3.656250 2.929385 6.373151 2.405144 1.448424 13 C 5.007395 2.370957 4.132678 2.418574 2.855251 14 C 3.925582 4.156380 6.407270 2.810194 5.017721 15 C 1.747184 4.154107 7.831117 3.018334 4.303529 16 C 5.225501 1.354072 3.587093 3.732833 3.355523 17 C 6.241862 3.614563 3.609674 2.744540 3.629656 18 C 2.536186 6.237516 9.954125 4.363765 5.632711 19 C 6.530933 2.334156 2.342795 4.862822 4.386411 20 C 7.387500 4.108576 2.353183 4.131901 4.601747 21 C 5.927715 3.531212 5.813448 4.191337 1.341984 22 C 1.717086 5.994484 10.133605 5.113828 5.846523 23 C 7.486009 3.589340 1.339051 4.988951 4.895538 24 C 3.984185 7.608535 11.105664 5.143474 6.575858 25 C 7.091257 5.150886 6.302549 4.039192 2.087818 26 C 4.712210 8.711650 12.413319 6.524690 7.753846 27 C 4.967137 8.001403 11.024546 4.821983 6.575660 28 C 6.085796 9.976400 13.509512 7.435471 8.754320 29 C 6.286283 9.360183 12.239965 5.990126 7.726162 30 C 6.763715 10.269483 13.432761 7.207922 8.743655 31 C 8.195605 11.661095 14.692535 8.434427 9.979389 32 H 2.780067 2.385502 6.064977 3.302414 4.078471 33 H 3.339707 3.898903 7.421390 2.560745 2.075090 34 H 3.322071 2.307350 6.397361 3.349850 2.059537 35 H 4.385170 4.997577 6.963310 2.516108 5.191643 36 H 4.794245 3.979464 5.480741 3.095357 5.152745 37 H 3.836576 4.676231 7.098089 3.839071 5.928339 38 H 5.209704 4.580995 6.364582 0.972290 2.492702 39 H 6.446258 4.490478 4.494807 2.323303 3.870449 40 H 6.937725 2.571415 2.606654 5.834598 5.070314 41 H 8.340391 5.191427 2.595570 4.751844 5.414035 42 H 5.801062 3.097597 5.820415 4.844247 2.129021 43 H 2.454605 6.801159 11.090873 6.153098 6.660102 44 H 8.040567 6.154529 6.757743 4.641770 3.128501 45 H 4.447791 8.705696 12.659869 7.039014 8.048824 46 H 4.889551 7.363882 10.092898 3.864704 5.861596 47 H 6.789964 10.845341 14.507993 8.483663 9.690516 48 H 7.106672 9.822411 12.349247 6.127877 7.988555 6 7 8 9 10 6 N 0.000000 7 N 5.121844 0.000000 8 N 6.965002 2.256123 0.000000 9 N 7.608763 10.655614 12.722136 0.000000 10 C 3.195943 2.982546 4.421968 10.311378 0.000000 11 C 2.488346 4.473781 5.861455 10.036090 1.558918 12 C 3.528858 2.427909 3.602810 10.310163 1.548844 13 C 4.646954 3.363321 4.198178 11.761098 1.535929 14 C 3.029305 5.405036 6.924169 10.111761 2.552271 15 C 1.295592 4.928673 6.478725 8.865630 2.544697 16 C 5.504949 4.192105 4.362515 12.865872 2.575323 17 C 5.470298 3.664808 4.528360 12.151181 2.546785 18 C 1.378549 6.013146 7.780665 6.865788 4.402720 19 C 6.837849 5.089861 4.836124 14.165655 3.864745 20 C 6.809670 4.652803 4.986169 13.508551 3.841015 21 C 6.030348 2.199810 1.321419 12.254608 3.531827 22 C 2.312846 6.490418 7.962278 7.771455 4.785384 23 C 7.377157 5.258670 5.110363 14.434688 4.329456 24 C 2.455484 6.716040 8.641051 5.390404 5.502332 25 C 6.431214 1.322214 1.354708 11.759795 4.084254 26 C 3.734876 7.945940 9.785775 4.831994 6.806072 27 C 2.833236 6.435850 8.537474 4.834920 5.525508 28 C 4.871062 8.786001 10.706679 3.509048 7.895142 29 C 4.216236 7.442599 9.574891 3.511966 6.817252 30 C 5.065678 8.563282 10.612154 2.595417 7.902056 31 C 6.467324 9.690625 11.755367 1.159536 9.222296 32 H 3.326908 4.964703 5.975095 10.935291 2.142044 33 H 2.936202 2.715480 4.201359 9.316635 2.161851 34 H 3.958001 3.303871 3.918312 10.946994 2.197092 35 H 2.795668 5.325157 7.103168 9.321094 2.823309 36 H 4.062458 5.509104 6.830718 11.069797 2.769263 37 H 3.273208 6.411134 7.882507 10.185783 3.500098 38 H 3.756172 2.001384 4.092861 9.610956 1.934247 39 H 5.237001 3.572327 4.858642 11.445123 2.706875 40 H 7.574285 5.905846 5.351430 15.008574 4.727034 41 H 7.550159 5.245218 5.600207 13.917847 4.710084 42 H 6.351585 3.227485 2.150391 12.850446 3.920039 43 H 3.354874 7.336253 8.706423 7.738185 5.801561 44 H 7.157143 2.100975 2.148625 11.960816 4.924217 45 H 4.091581 8.405164 10.096528 5.634336 7.117402 46 H 2.458053 5.626468 7.795288 5.655193 4.718296 47 H 5.835744 9.765870 11.626199 3.488181 8.885241 48 H 4.848424 7.527664 9.716010 3.493029 7.128470 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908091 3.082937 0.000000 15 C 1.506900 2.890348 3.866466 2.493471 0.000000 16 C 3.174089 3.085125 1.393271 3.863939 4.489796 17 C 3.555962 3.645976 1.394717 3.616391 4.904884 18 C 3.670942 4.385961 5.882266 4.290338 2.217116 19 C 4.451204 4.387506 2.448527 4.884600 5.827831 20 C 4.733976 4.805456 2.437880 4.682200 6.159809 21 C 4.826388 2.529662 3.451442 6.031454 5.402815 22 C 3.915480 4.530408 6.172722 4.771739 2.436427 23 C 5.072798 5.079143 2.793636 5.204047 6.524029 24 C 4.935868 5.490904 7.009869 5.344575 3.583562 25 C 5.611930 3.472435 4.080334 6.529034 6.168004 26 C 6.158722 6.669442 8.315895 6.586327 4.723250 27 C 5.211489 5.672557 6.991417 5.420167 4.117477 28 C 7.349480 7.778522 9.410150 7.667370 5.971334 29 C 6.572342 6.939473 8.257732 6.687130 5.502442 30 C 7.529358 7.897934 9.386797 7.713414 6.299075 31 C 8.909710 9.220081 10.687399 9.026504 7.716495 32 H 1.094018 2.828862 2.627415 2.153141 2.111453 33 H 2.842764 1.091827 3.461256 4.173571 2.617412 34 H 2.742321 1.089221 2.867180 4.223689 3.050074 35 H 2.163914 4.176488 3.550945 1.090368 2.747190 36 H 2.171226 4.247191 2.714196 1.092635 3.446216 37 H 2.164487 4.705739 4.023711 1.092572 2.726989 38 H 3.221838 2.417875 2.722726 3.769855 3.749313 39 H 3.734443 3.886456 2.127911 3.601472 4.925735 40 H 5.168278 5.065818 3.424042 5.673234 6.472387 41 H 5.612475 5.716065 3.422344 5.377192 7.015082 42 H 4.980536 2.865936 3.743301 6.268896 5.552627 43 H 4.951115 5.401008 7.171629 5.816157 3.496373 44 H 6.468727 4.455439 4.879427 7.253239 7.020773 45 H 6.341755 6.891224 8.599825 6.866397 4.849577 46 H 4.559760 5.025279 6.126432 4.693472 3.710004 47 H 8.288356 8.705805 10.403394 8.627841 6.867913 48 H 7.036795 7.339338 8.492038 7.036229 6.134477 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621692 6.789950 0.000000 19 C 1.383619 2.782380 7.983397 0.000000 20 C 2.754797 1.390326 8.128125 2.423525 0.000000 21 C 3.487661 4.161127 6.813705 4.212268 4.793797 22 C 6.644303 7.271883 1.367388 7.998513 8.540133 23 C 2.365483 2.384967 8.628553 1.386205 1.385152 24 C 7.888436 7.760693 1.475648 9.242665 9.133617 25 C 4.662740 4.193662 7.295990 5.277368 4.855293 26 C 9.112955 9.125337 2.510954 10.478906 10.492755 27 C 8.055438 7.514530 2.481610 9.363061 8.893318 28 C 10.298864 10.110892 3.780990 11.657811 11.491561 29 C 9.372072 8.678077 3.761301 10.661691 10.045558 30 C 10.417490 9.913691 4.270408 11.743441 11.291796 31 C 11.764043 11.132031 5.706263 13.075066 12.499833 32 H 2.754738 3.832058 4.311445 3.978482 4.800763 33 H 4.136267 4.474363 3.591179 5.461129 5.727016 34 H 2.925694 4.169651 4.659796 4.208702 5.169069 35 H 4.587807 3.832092 4.098131 5.611663 4.994777 36 H 3.412829 2.987138 5.353027 4.197487 3.843650 37 H 4.583991 4.616390 4.323868 5.549644 5.573311 38 H 4.000696 2.892922 4.896599 5.052344 4.206141 39 H 3.348493 1.083079 6.577585 3.865396 2.147659 40 H 2.151835 3.864704 8.638631 1.082374 3.408568 41 H 3.837791 2.163606 8.896311 3.398124 1.083080 42 H 3.383826 4.640802 7.060586 4.035289 5.154171 43 H 7.560135 8.308701 2.211073 8.903823 9.563790 44 H 5.548163 4.734381 8.026726 6.045178 5.287513 45 H 9.254164 9.528926 2.741256 10.620364 10.868872 46 H 7.274339 6.540536 2.666888 8.539940 7.911106 47 H 11.240568 11.147402 4.656993 12.607117 12.525808 48 H 9.695921 8.747367 4.628862 10.931771 10.082762 21 22 23 24 25 21 C 0.000000 22 C 6.862469 0.000000 23 C 4.793730 8.833703 0.000000 24 C 7.811216 2.540009 9.774909 0.000000 25 C 2.087924 7.700443 5.339143 7.992516 0.000000 26 C 8.931681 3.037010 11.082751 1.399785 9.188724 27 C 7.878943 3.763284 9.707809 1.399728 7.698529 28 C 9.957239 4.417221 12.178458 2.421144 10.001384 29 C 9.021556 4.947076 10.936456 2.420535 8.646822 30 C 9.999560 5.212820 12.114650 2.794990 9.757247 31 C 11.228898 6.624942 13.385393 4.230870 10.833905 32 H 4.830914 4.224762 4.834280 5.692922 5.969450 33 H 3.244506 3.825817 6.113913 4.578420 3.881777 34 H 2.647958 4.482004 5.158032 5.913731 4.134849 35 H 6.334694 4.872591 5.753829 4.900573 6.506164 36 H 6.022791 5.793867 4.352257 6.403370 6.492646 37 H 6.910369 4.664226 5.962957 5.391153 7.550674 38 H 3.711076 5.643493 5.102311 5.563331 3.195968 39 H 4.619209 7.250466 3.371472 7.377864 4.220337 40 H 4.692932 8.503451 2.160548 9.962315 5.997889 41 H 5.606984 9.411273 2.142773 9.805378 5.342055 42 H 1.080417 6.904629 4.870611 8.178561 3.147410 43 H 7.598880 1.079762 9.802706 2.944440 8.502078 44 H 3.131662 8.541787 5.902475 8.587426 1.080221 45 H 9.148685 2.750414 11.338874 2.161120 9.630492 46 H 7.193613 4.020118 8.789941 2.144556 6.896820 47 H 10.856451 5.083087 13.175912 3.404638 10.961722 48 H 9.290893 5.885389 11.076388 3.404059 8.677955 26 27 28 29 30 26 C 0.000000 27 C 2.412726 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786372 1.386022 2.423648 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807962 6.138667 8.075137 7.516933 8.387210 33 H 5.718884 4.781805 6.787748 6.016542 6.917027 34 H 6.978593 6.316801 8.182749 7.624299 8.468872 35 H 6.199258 4.730601 7.145896 5.910322 7.024079 36 H 7.666262 6.397383 8.729706 7.633867 8.718011 37 H 6.498509 5.637124 7.608748 6.883539 7.779249 38 H 6.920271 5.145093 7.755591 6.216132 7.451837 39 H 8.770533 6.954183 9.648426 8.025178 9.319337 40 H 11.140759 10.190233 12.368414 11.516061 12.542577 41 H 11.187067 9.438294 12.113423 10.512184 11.808705 42 H 9.231419 8.412888 10.340171 9.614126 10.515635 43 H 2.935186 4.300492 4.264966 5.302336 5.289541 44 H 9.786367 8.143553 10.491215 8.972007 10.120432 45 H 1.084627 3.401055 2.132735 3.870825 3.385914 46 H 3.390417 1.083693 3.871465 2.148956 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793688 0.000000 33 H 8.229844 3.324486 0.000000 34 H 9.832346 2.600312 1.779572 0.000000 35 H 8.272727 3.058829 4.255713 4.717501 0.000000 36 H 10.003893 2.497815 4.736515 4.539452 1.776682 37 H 9.097531 2.479711 4.891960 4.857302 1.774824 38 H 8.616350 4.034446 2.553441 3.474543 3.463081 39 H 10.468872 4.281079 4.507420 4.623638 3.497834 40 H 13.900851 4.514710 6.141010 4.682631 6.493122 41 H 12.953350 5.773585 6.576041 6.170918 5.545551 42 H 11.793846 4.750621 3.640963 2.545053 6.731805 43 H 6.630686 5.161704 4.657612 5.256077 5.931011 44 H 11.101166 6.907148 4.770755 5.186335 7.115281 45 H 4.585069 6.837379 5.980111 7.034191 6.638014 46 H 4.601957 5.569598 4.236726 5.782606 3.917277 47 H 2.672987 8.953392 7.704755 9.042236 8.149819 48 H 2.675109 8.045864 6.467180 8.129135 6.150809 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967254 4.805636 0.000000 39 H 3.106237 4.656199 2.418286 0.000000 40 H 5.015875 6.213984 6.027261 4.947687 0.000000 41 H 4.496419 6.265201 4.757442 2.498572 4.295687 42 H 6.249210 7.040905 4.525806 5.268874 4.283346 43 H 6.834169 5.632797 6.630844 8.308560 9.340936 44 H 7.179377 8.307602 3.721494 4.599627 6.795829 45 H 7.954375 6.669030 7.476432 9.284431 11.194579 46 H 5.593473 5.068597 4.187232 5.924901 9.419241 47 H 9.702695 8.500465 8.802334 10.710327 13.280697 48 H 7.897199 7.324792 6.270288 7.989317 11.843368 41 42 43 44 45 41 H 0.000000 42 H 6.057155 0.000000 43 H 10.454116 7.573216 0.000000 44 H 5.576992 4.162659 9.346148 0.000000 45 H 11.632326 9.326031 2.300769 10.309514 0.000000 46 H 8.412663 7.795732 4.762622 7.313244 4.292191 47 H 13.167663 11.193215 4.724822 11.460974 2.458075 48 H 10.446772 9.977327 6.318526 8.880006 4.954918 46 47 48 46 H 0.000000 47 H 4.955525 0.000000 48 H 2.483002 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832813 0.0629472 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0763568138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0341733402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000002 -0.000004 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3447 3030. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000148 -0.000001139 -0.000001208 2 9 -0.000000095 -0.000001022 -0.000000584 3 9 -0.000000131 0.000000722 -0.000000332 4 8 -0.000000035 0.000000849 -0.000000092 5 7 0.000000354 -0.000000365 0.000001944 6 7 0.000000267 -0.000000271 -0.000000673 7 7 -0.000000354 0.000000059 0.000001052 8 7 -0.000000081 -0.000001030 0.000001335 9 7 0.000000066 0.000001027 0.000000565 10 6 -0.000000180 -0.000000386 0.000000444 11 6 -0.000000206 -0.000000016 -0.000000783 12 6 -0.000000240 -0.000000505 0.000000542 13 6 0.000000120 0.000000378 -0.000000805 14 6 0.000000015 0.000000264 -0.000001448 15 6 0.000000051 -0.000000991 -0.000000371 16 6 -0.000000153 -0.000000409 0.000000165 17 6 0.000000068 0.000000875 0.000000087 18 6 -0.000000394 -0.000000090 -0.000000576 19 6 0.000000142 -0.000000125 -0.000000291 20 6 -0.000000168 0.000001128 -0.000000054 21 6 0.000000165 -0.000000950 0.000001822 22 6 0.000000417 -0.000001826 -0.000000421 23 6 0.000000230 0.000000646 -0.000000550 24 6 0.000000070 -0.000000222 -0.000000325 25 6 0.000000064 0.000001340 0.000002360 26 6 0.000000211 -0.000000846 -0.000000308 27 6 -0.000000067 0.000000541 -0.000000116 28 6 -0.000000018 -0.000000453 0.000000029 29 6 0.000000007 0.000000755 0.000000227 30 6 0.000000079 0.000000453 0.000000058 31 6 -0.000000186 0.000000489 0.000000192 32 1 0.000000163 -0.000000599 -0.000001091 33 1 -0.000000058 -0.000000546 0.000000584 34 1 0.000000093 -0.000001053 0.000000300 35 1 -0.000000003 0.000000908 -0.000001033 36 1 -0.000000039 0.000000783 -0.000001394 37 1 -0.000000080 0.000000335 -0.000001809 38 1 -0.000000167 0.000000800 0.000000615 39 1 0.000000144 0.000001397 0.000000127 40 1 -0.000000022 -0.000000558 -0.000000525 41 1 -0.000000032 0.000001669 -0.000000043 42 1 0.000000073 -0.000001079 0.000001265 43 1 0.000000069 -0.000001726 -0.000000766 44 1 0.000000029 0.000000624 0.000002409 45 1 -0.000000032 -0.000001241 -0.000000734 46 1 0.000000001 0.000000724 0.000000076 47 1 0.000000037 -0.000000663 -0.000000294 48 1 -0.000000044 0.000001343 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 RMS 0.000000738 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 0.000000146 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 64 72 83 85 88 134 DE= 3.82D-11 DEPred=-4.72D-11 R=-8.09D-01 Trust test=-8.09D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00216 0.00262 0.00324 0.00429 0.00466 Eigenvalues --- 0.00594 0.01054 0.01205 0.01508 0.01595 Eigenvalues --- 0.01718 0.01831 0.01921 0.01988 0.02100 Eigenvalues --- 0.02149 0.02163 0.02172 0.02180 0.02189 Eigenvalues --- 0.02203 0.02211 0.02220 0.02242 0.02273 Eigenvalues --- 0.02278 0.02284 0.02342 0.02409 0.02475 Eigenvalues --- 0.02521 0.02943 0.03320 0.03873 0.04771 Eigenvalues --- 0.04880 0.05093 0.05344 0.05595 0.05685 Eigenvalues --- 0.05726 0.05842 0.06457 0.06768 0.07887 Eigenvalues --- 0.08004 0.08279 0.09200 0.09293 0.12238 Eigenvalues --- 0.13372 0.14221 0.15268 0.15651 0.15675 Eigenvalues --- 0.15919 0.15959 0.15981 0.15991 0.16004 Eigenvalues --- 0.16016 0.16041 0.16104 0.16508 0.16772 Eigenvalues --- 0.17507 0.18876 0.20457 0.21471 0.21917 Eigenvalues --- 0.22468 0.22743 0.22851 0.23467 0.23798 Eigenvalues --- 0.24143 0.24230 0.24549 0.24875 0.25248 Eigenvalues --- 0.25550 0.25900 0.26402 0.27009 0.27224 Eigenvalues --- 0.28438 0.28986 0.29757 0.31274 0.31391 Eigenvalues --- 0.32442 0.33005 0.33865 0.34025 0.34361 Eigenvalues --- 0.34524 0.34603 0.34809 0.34848 0.35214 Eigenvalues --- 0.35334 0.35431 0.35497 0.35534 0.35642 Eigenvalues --- 0.35660 0.35772 0.35958 0.36226 0.36359 Eigenvalues --- 0.37119 0.38486 0.41601 0.42095 0.42407 Eigenvalues --- 0.43023 0.43849 0.44135 0.45904 0.46273 Eigenvalues --- 0.46751 0.46808 0.47471 0.47518 0.47877 Eigenvalues --- 0.48595 0.48962 0.49585 0.50304 0.51599 Eigenvalues --- 0.52683 0.53499 0.55105 0.56270 0.60909 Eigenvalues --- 0.62450 0.64648 1.27422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.49708003D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41177 0.58823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 -0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 0.00000 1.87907 A24 1.89662 0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.659431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719664 2.594771 2 9 0 -3.548509 -0.954864 1.778517 3 9 0 -6.994525 -0.945092 -1.383021 4 8 0 -0.814693 0.222613 -1.278015 5 7 0 -2.097973 2.014386 0.698601 6 7 0 1.549818 -1.063085 0.252812 7 7 0 -1.832712 2.723081 -0.422889 8 7 0 -3.638161 3.568440 0.633429 9 7 0 8.612172 1.019626 -1.665200 10 6 0 -1.509666 -0.228775 -0.144022 11 6 0 -0.881539 -1.592038 0.276923 12 6 0 -1.347349 0.810986 0.992407 13 6 0 -2.997373 -0.431834 -0.467397 14 6 0 -0.813217 -2.562882 -0.906250 15 6 0 0.483075 -1.423718 0.893564 16 6 0 -3.942580 -0.781217 0.494747 17 6 0 -3.470302 -0.266407 -1.769014 18 6 0 2.649745 -0.992340 1.080793 19 6 0 -5.287164 -0.959114 0.221164 20 6 0 -4.810812 -0.435675 -2.096717 21 6 0 -3.181678 2.524955 1.303437 22 6 0 2.404304 -1.311047 2.387673 23 6 0 -5.698471 -0.778919 -1.090293 24 6 0 3.943166 -0.575760 0.505413 25 6 0 -2.782887 3.642509 -0.414547 26 6 0 5.141584 -0.713943 1.215410 27 6 0 3.975179 -0.026282 -0.781556 28 6 0 6.343827 -0.303476 0.662334 29 6 0 5.172821 0.385575 -1.344660 30 6 0 6.363301 0.250350 -0.622617 31 6 0 7.607174 0.675777 -1.200153 32 1 0 -1.539504 -2.010870 1.044084 33 1 0 -0.290341 1.069788 1.080960 34 1 0 -1.705035 0.422713 1.945143 35 1 0 -0.146056 -2.170456 -1.674236 36 1 0 -1.805635 -2.709186 -1.339324 37 1 0 -0.434453 -3.531922 -0.572763 38 1 0 -0.993033 1.173807 -1.371689 39 1 0 -2.753560 -0.004760 -2.537702 40 1 0 -5.985369 -1.226454 1.003834 41 1 0 -5.166824 -0.304925 -3.111223 42 1 0 -3.589807 2.111625 2.214420 43 1 0 3.087502 -1.315989 3.223796 44 1 0 -2.853519 4.391708 -1.189524 45 1 0 5.144371 -1.157841 2.205037 46 1 0 3.046720 0.073266 -1.331506 47 1 0 7.268798 -0.414861 1.216636 48 1 0 5.191337 0.813010 -2.340813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441135 0.000000 3 F 8.740251 4.676584 0.000000 4 O 4.606242 4.266449 6.290062 0.000000 5 N 5.064231 3.476596 6.088340 2.960451 0.000000 6 N 2.560556 5.322822 8.700326 3.096347 4.793323 7 N 5.959180 4.617079 6.404815 2.831950 1.352904 8 N 7.145773 4.666855 5.975217 4.777044 2.188951 9 N 9.352722 12.792184 15.732410 9.468418 11.012917 10 C 3.850631 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126261 6.367303 2.390661 3.829337 12 C 3.656275 2.929385 6.373151 2.405145 1.448424 13 C 5.007404 2.370958 4.132677 2.418573 2.855252 14 C 3.925571 4.156383 6.407271 2.810195 5.017722 15 C 1.747183 4.154111 7.831119 3.018337 4.303531 16 C 5.225511 1.354072 3.587092 3.732832 3.355522 17 C 6.241868 3.614563 3.609674 2.744537 3.629659 18 C 2.536185 6.237514 9.954122 4.363762 5.632700 19 C 6.530942 2.334156 2.342795 4.862820 4.386410 20 C 7.387506 4.108576 2.353183 4.131898 4.601749 21 C 5.927742 3.531204 5.813440 4.191335 1.341984 22 C 1.717087 5.994491 10.133609 5.113836 5.846535 23 C 7.486016 3.589340 1.339051 4.988948 4.895537 24 C 3.984184 7.608528 11.105659 5.143465 6.575830 25 C 7.091285 5.150878 6.302532 4.039189 2.087819 26 C 4.712209 8.711651 12.413316 6.524687 7.753842 27 C 4.967135 8.001383 11.024535 4.821960 6.575589 28 C 6.085795 9.976396 13.509507 7.435464 8.754302 29 C 6.286280 9.360161 12.239953 5.990102 7.726085 30 C 6.763713 10.269468 13.432751 7.207906 8.743604 31 C 8.195602 11.661077 14.692524 8.434409 9.979330 32 H 2.780065 2.385507 6.064979 3.302415 4.078473 33 H 3.339736 3.898905 7.421389 2.560744 2.075090 34 H 3.322094 2.307353 6.397364 3.349850 2.059537 35 H 4.385153 4.997585 6.963322 2.516118 5.191652 36 H 4.794239 3.979471 5.480740 3.095347 5.152740 37 H 3.836559 4.676226 7.098080 3.839075 5.928339 38 H 5.209725 4.580992 6.364571 0.972290 2.492703 39 H 6.446261 4.490478 4.494808 2.323299 3.870453 40 H 6.937736 2.571416 2.606653 5.834597 5.070312 41 H 8.340395 5.191427 2.595570 4.751841 5.414038 42 H 5.801088 3.097591 5.820413 4.844246 2.129021 43 H 2.454607 6.801168 11.090879 6.153107 6.660118 44 H 8.040595 6.154519 6.757722 4.641766 3.128502 45 H 4.447790 8.705705 12.659866 7.039016 8.048847 46 H 4.889548 7.363854 10.092884 3.864670 5.861498 47 H 6.789964 10.845342 14.507989 8.483660 9.690511 48 H 7.106669 9.822381 12.349231 6.127846 7.988453 6 7 8 9 10 6 N 0.000000 7 N 5.121829 0.000000 8 N 6.964985 2.256122 0.000000 9 N 7.608765 10.655548 12.722060 0.000000 10 C 3.195934 2.982545 4.421963 10.311358 0.000000 11 C 2.488347 4.473781 5.861450 10.036094 1.558918 12 C 3.528842 2.427910 3.602809 10.310116 1.548845 13 C 4.646948 3.363317 4.198168 11.761081 1.535929 14 C 3.029315 5.405036 6.924163 10.111792 2.552272 15 C 1.295592 4.928677 6.478726 8.865632 2.544698 16 C 5.504945 4.192100 4.362501 12.865855 2.575323 17 C 5.470291 3.664804 4.528350 12.151167 2.546784 18 C 1.378549 6.013138 7.780656 6.865787 4.402715 19 C 6.837846 5.089853 4.836106 14.165640 3.864744 20 C 6.809665 4.652797 4.986155 13.508539 3.841014 21 C 6.030331 2.199810 1.321419 12.254539 3.531825 22 C 2.312847 6.490435 7.962295 7.771451 4.785389 23 C 7.377153 5.258662 5.110345 14.434674 4.329455 24 C 2.455484 6.716015 8.641024 5.390403 5.502321 25 C 6.431199 1.322214 1.354708 11.759721 4.084252 26 C 3.734873 7.945940 9.785777 4.831994 6.806069 27 C 2.833241 6.435778 8.537397 4.834921 5.525485 28 C 4.871061 8.785986 10.706664 3.509047 7.895134 29 C 4.216240 7.442519 9.574804 3.511966 6.817227 30 C 5.065679 8.563231 10.612098 2.595417 7.902039 31 C 6.467326 9.690564 11.755300 1.159536 9.222277 32 H 3.326909 4.964703 5.975090 10.935295 2.142043 33 H 2.936181 2.715482 4.201362 9.316580 2.161850 34 H 3.957986 3.303872 3.918312 10.946947 2.197093 35 H 2.795670 5.325165 7.103172 9.321120 2.823316 36 H 4.062463 5.509093 6.830702 11.069821 2.769257 37 H 3.273235 6.411135 7.882499 10.185846 3.500098 38 H 3.756166 2.001382 4.092856 9.610926 1.934247 39 H 5.236992 3.572325 4.858637 11.445108 2.706873 40 H 7.574284 5.905838 5.351410 15.008559 4.727035 41 H 7.550153 5.245213 5.600195 13.917836 4.710083 42 H 6.351569 3.227485 2.150391 12.850378 3.920039 43 H 3.354874 7.336273 8.706445 7.738176 5.801567 44 H 7.157128 2.100975 2.148626 11.960740 4.924214 45 H 4.091573 8.405191 10.096562 5.634336 7.117405 46 H 2.458063 5.626363 7.795181 5.655193 4.718263 47 H 5.835742 9.765869 11.626202 3.488179 8.885238 48 H 4.848431 7.527553 9.715891 3.493030 7.128439 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863941 4.489798 17 C 3.555960 3.645977 1.394717 3.616388 4.904883 18 C 3.670942 4.385951 5.882262 4.290344 2.217115 19 C 4.451206 4.387506 2.448527 4.884602 5.827833 20 C 4.733976 4.805458 2.437880 4.682199 6.159809 21 C 4.826386 2.529662 3.451438 6.031452 5.402816 22 C 3.915480 4.530419 6.172727 4.771736 2.436427 23 C 5.072798 5.079144 2.793636 5.204047 6.524030 24 C 4.935869 5.490881 7.009861 5.344588 3.583562 25 C 5.611928 3.472436 4.080327 6.529032 6.168007 26 C 6.158719 6.669438 8.315891 6.586325 4.723248 27 C 5.211495 5.672501 6.991399 5.420205 4.117480 28 C 7.349479 7.778507 9.410143 7.667375 5.971333 29 C 6.572348 6.939415 8.257713 6.687170 5.502445 30 C 7.529360 7.897895 9.386783 7.713438 6.299076 31 C 8.909712 9.220037 10.687382 9.026531 7.716496 32 H 1.094018 2.828863 2.627416 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173571 2.617415 34 H 2.742322 1.089221 2.867183 4.223691 3.050074 35 H 2.163913 4.176492 3.550954 1.090368 2.747183 36 H 2.171226 4.247188 2.714190 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726995 38 H 3.221839 2.417877 2.722720 3.769855 3.749319 39 H 3.734438 3.886456 2.127910 3.601466 4.925732 40 H 5.168282 5.065819 3.424042 5.673238 6.472391 41 H 5.612473 5.716067 3.422344 5.377190 7.015081 42 H 4.980535 2.865937 3.743301 6.268896 5.552628 43 H 4.951116 5.401021 7.171635 5.816153 3.496374 44 H 6.468724 4.455440 4.879418 7.253234 7.020776 45 H 6.341746 6.891240 8.599825 6.866375 4.849571 46 H 4.559770 5.025201 6.126408 4.693531 3.710009 47 H 8.288353 8.705801 10.403390 8.627839 6.867911 48 H 7.036804 7.339263 8.492013 7.036283 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621690 6.789945 0.000000 19 C 1.383619 2.782380 7.983395 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487653 4.161125 6.813694 4.212259 4.793794 22 C 6.644308 7.271885 1.367388 7.998519 8.540136 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888429 7.760684 1.475648 9.242659 9.133609 25 C 4.662730 4.193655 7.295983 5.277354 4.855282 26 C 9.112954 9.125331 2.510954 10.478904 10.492750 27 C 8.055420 7.514514 2.481610 9.363046 8.893306 28 C 10.298859 10.110883 3.780989 11.657806 11.491554 29 C 9.372052 8.678060 3.761301 10.661673 10.045544 30 C 10.417477 9.913678 4.270407 11.743428 11.291784 31 C 11.764027 11.132016 5.706262 13.075051 12.499821 32 H 2.754740 3.832056 4.311445 3.978485 4.800763 33 H 4.136268 4.474362 3.591167 5.461129 5.727015 34 H 2.925698 4.169655 4.659784 4.208705 5.169073 35 H 4.587818 3.832102 4.098127 5.611674 4.994788 36 H 3.412831 2.987126 5.353030 4.197490 3.843642 37 H 4.583985 4.616383 4.323888 5.549636 5.573302 38 H 4.000691 2.892912 4.896600 5.052335 4.206130 39 H 3.348493 1.083079 6.577578 3.865396 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383823 4.640804 7.060575 4.035285 5.154172 43 H 7.560142 8.308705 2.211073 8.903830 9.563795 44 H 5.548151 4.734370 8.026720 6.045161 5.287497 45 H 9.254168 9.528921 2.741254 10.620366 10.868867 46 H 7.274315 6.540518 2.666888 8.539919 7.911092 47 H 11.240567 11.147395 4.656993 12.607115 12.525802 48 H 9.695896 8.747347 4.628862 10.931749 10.082746 21 22 23 24 25 21 C 0.000000 22 C 6.862482 0.000000 23 C 4.793723 8.833707 0.000000 24 C 7.811188 2.540008 9.774902 0.000000 25 C 2.087925 7.700461 5.339128 7.992491 0.000000 26 C 8.931679 3.037011 11.082747 1.399785 9.188726 27 C 7.878871 3.763280 9.707796 1.399728 7.698453 28 C 9.957222 4.417219 12.178452 2.421144 10.001369 29 C 9.021475 4.947072 10.936441 2.420534 8.646735 30 C 9.999506 5.212816 12.114639 2.794989 9.757192 31 C 11.228835 6.624938 13.385380 4.230869 10.833838 32 H 4.830911 4.224761 4.834282 5.692923 5.969447 33 H 3.244508 3.825831 6.113913 4.578391 3.881780 34 H 2.647958 4.482011 5.158036 5.913708 4.134851 35 H 6.334700 4.872578 5.753841 4.900577 6.506171 36 H 6.022782 5.793866 4.352255 6.403379 6.492631 37 H 6.910364 4.664227 5.962948 5.391188 7.550671 38 H 3.711073 5.643509 5.102300 5.563322 3.195965 39 H 4.619209 7.250467 3.371472 7.377853 4.220334 40 H 4.692922 8.503457 2.160548 9.962310 5.997874 41 H 5.606982 9.411276 2.142773 9.805371 5.342045 42 H 1.080417 6.904641 4.870610 8.178534 3.147411 43 H 7.598897 1.079762 9.802711 2.944437 8.502101 44 H 3.131663 8.541806 5.902456 8.587402 1.080221 45 H 9.148713 2.750417 11.338872 2.161119 9.630525 46 H 7.193514 4.020113 8.789925 2.144556 6.896712 47 H 10.856449 5.083087 13.175907 3.404638 10.961724 48 H 9.290785 5.885384 11.076369 3.404059 8.677835 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807960 6.138671 8.075137 7.516938 8.387213 33 H 5.718880 4.781736 6.787731 6.016471 6.916980 34 H 6.978588 6.316749 8.182733 7.624243 8.468834 35 H 6.199243 4.730638 7.145890 5.910361 7.024096 36 H 7.666258 6.397413 8.729708 7.633899 8.718029 37 H 6.498520 5.637195 7.608772 6.883613 7.779302 38 H 6.920275 5.145056 7.755587 6.216092 7.451814 39 H 8.770524 6.954167 9.648415 8.025162 9.319323 40 H 11.140760 10.190219 12.368411 11.516044 12.542565 41 H 11.187060 9.438284 12.113415 10.512173 11.808694 42 H 9.231416 8.412819 10.340153 9.614049 10.515583 43 H 2.935188 4.300484 4.264964 5.302327 5.289534 44 H 9.786371 8.143475 10.491202 8.971918 10.120376 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229791 3.324488 0.000000 34 H 9.832302 2.600315 1.779572 0.000000 35 H 8.272748 3.058828 4.255714 4.717504 0.000000 36 H 10.003914 2.497819 4.736510 4.539453 1.776682 37 H 9.097588 2.479704 4.891963 4.857301 1.774825 38 H 8.616323 4.034446 2.553445 3.474545 3.463091 39 H 10.468857 4.281075 4.507418 4.623640 3.497842 40 H 13.900837 4.514714 6.141011 4.682636 6.493133 41 H 12.953338 5.773584 6.576040 6.170922 5.545561 42 H 11.793784 4.750620 3.640965 2.545054 6.731811 43 H 6.630678 5.161704 4.657629 5.256087 5.930997 44 H 11.101097 6.907145 4.770758 5.186336 7.115287 45 H 4.585070 6.837372 5.980132 7.034207 6.637979 46 H 4.601957 5.569605 4.236629 5.782536 3.917342 47 H 2.672987 8.953391 7.704750 9.042230 8.149804 48 H 2.675109 8.045871 6.467090 8.129065 6.150866 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805640 0.000000 39 H 3.106219 4.656191 2.418276 0.000000 40 H 5.015881 6.213977 6.027253 4.947688 0.000000 41 H 4.496409 6.265191 4.757431 2.498573 4.295687 42 H 6.249206 7.040900 4.525805 5.268877 4.283340 43 H 6.834167 5.632796 6.630862 8.308561 9.340944 44 H 7.179359 8.307599 3.721489 4.599620 6.795811 45 H 7.954354 6.669012 7.476449 9.284422 11.194584 46 H 5.593518 5.068692 4.187172 5.924883 9.419221 47 H 9.702690 8.500477 8.802337 10.710317 13.280697 48 H 7.897243 7.324886 6.270232 7.989298 11.843346 41 42 43 44 45 41 H 0.000000 42 H 6.057158 0.000000 43 H 10.454119 7.573231 0.000000 44 H 5.576976 4.162660 9.346172 0.000000 45 H 11.632318 9.326058 2.300781 10.309549 0.000000 46 H 8.412652 7.795639 4.762612 7.313134 4.292191 47 H 13.167655 11.193212 4.724824 11.460978 2.458077 48 H 10.446760 9.977226 6.318515 8.879879 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832808 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0772680295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0350845187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1288 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3151 621. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 -0.000001410 -0.000000887 2 9 0.000000047 -0.000000986 -0.000000420 3 9 -0.000000032 0.000000744 -0.000000375 4 8 -0.000000023 0.000000667 0.000000189 5 7 -0.000000151 -0.000000315 0.000001327 6 7 -0.000000164 -0.000000220 -0.000000593 7 7 0.000000132 0.000000220 0.000001437 8 7 -0.000000013 -0.000000592 0.000002147 9 7 -0.000000068 0.000000890 0.000000523 10 6 0.000000003 0.000000055 -0.000000030 11 6 0.000000016 -0.000000140 -0.000000784 12 6 0.000000011 -0.000000651 0.000000485 13 6 0.000000000 0.000000249 -0.000000063 14 6 0.000000011 0.000000508 -0.000001355 15 6 0.000000074 -0.000000495 -0.000000791 16 6 0.000000012 -0.000000280 -0.000000360 17 6 -0.000000046 0.000000940 -0.000000086 18 6 0.000000038 -0.000000526 -0.000000507 19 6 -0.000000048 -0.000000138 -0.000000443 20 6 -0.000000033 0.000001126 -0.000000141 21 6 -0.000000047 -0.000000663 0.000001490 22 6 0.000000010 -0.000001387 -0.000000589 23 6 0.000000011 0.000000551 -0.000000216 24 6 0.000000061 -0.000000294 -0.000000271 25 6 0.000000018 0.000000274 0.000002087 26 6 0.000000040 -0.000000718 -0.000000398 27 6 -0.000000021 0.000000453 -0.000000034 28 6 -0.000000025 -0.000000388 -0.000000165 29 6 0.000000031 0.000000761 0.000000191 30 6 -0.000000039 0.000000341 0.000000112 31 6 0.000000076 0.000000694 0.000000283 32 1 0.000000005 -0.000000600 -0.000001011 33 1 0.000000012 -0.000000586 0.000000635 34 1 0.000000045 -0.000001059 0.000000276 35 1 -0.000000041 0.000000883 -0.000001102 36 1 -0.000000014 0.000000710 -0.000001397 37 1 0.000000002 0.000000290 -0.000001861 38 1 -0.000000006 0.000000765 0.000000704 39 1 -0.000000004 0.000001386 0.000000081 40 1 0.000000035 -0.000000569 -0.000000544 41 1 -0.000000043 0.000001684 -0.000000053 42 1 0.000000063 -0.000001186 0.000001166 43 1 0.000000050 -0.000001772 -0.000000690 44 1 -0.000000011 0.000000653 0.000002467 45 1 0.000000030 -0.000001182 -0.000000647 46 1 -0.000000049 0.000000705 0.000000037 47 1 0.000000023 -0.000000653 -0.000000252 48 1 -0.000000032 0.000001259 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000000700 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 0.000000030 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 64 85 88 135 DE= -7.09D-11 DEPred=-7.66D-11 R= 9.26D-01 Trust test= 9.26D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00216 0.00255 0.00320 0.00434 0.00471 Eigenvalues --- 0.00581 0.01050 0.01203 0.01511 0.01607 Eigenvalues --- 0.01705 0.01830 0.01916 0.01989 0.02100 Eigenvalues --- 0.02149 0.02163 0.02174 0.02181 0.02191 Eigenvalues --- 0.02205 0.02212 0.02221 0.02242 0.02273 Eigenvalues --- 0.02277 0.02285 0.02344 0.02407 0.02472 Eigenvalues --- 0.02521 0.02942 0.03333 0.03873 0.04768 Eigenvalues --- 0.04883 0.05094 0.05331 0.05601 0.05685 Eigenvalues --- 0.05716 0.05802 0.06456 0.06773 0.07862 Eigenvalues --- 0.08015 0.08279 0.09192 0.09286 0.12232 Eigenvalues --- 0.13418 0.14202 0.15277 0.15639 0.15697 Eigenvalues --- 0.15922 0.15963 0.15981 0.15991 0.16005 Eigenvalues --- 0.16016 0.16042 0.16101 0.16512 0.16803 Eigenvalues --- 0.17516 0.18841 0.20379 0.21523 0.21922 Eigenvalues --- 0.22461 0.22739 0.22842 0.23435 0.23796 Eigenvalues --- 0.24148 0.24249 0.24547 0.24880 0.25238 Eigenvalues --- 0.25542 0.25898 0.26423 0.27053 0.27229 Eigenvalues --- 0.28498 0.28902 0.29751 0.31285 0.31399 Eigenvalues --- 0.32370 0.32998 0.33891 0.34086 0.34373 Eigenvalues --- 0.34528 0.34610 0.34798 0.34849 0.35263 Eigenvalues --- 0.35409 0.35463 0.35507 0.35531 0.35642 Eigenvalues --- 0.35668 0.35826 0.36060 0.36207 0.36419 Eigenvalues --- 0.37005 0.38577 0.41496 0.42275 0.42380 Eigenvalues --- 0.43009 0.43835 0.44123 0.45885 0.46272 Eigenvalues --- 0.46779 0.47065 0.47492 0.47603 0.47874 Eigenvalues --- 0.48681 0.49004 0.49643 0.50384 0.51510 Eigenvalues --- 0.52722 0.53482 0.55158 0.56293 0.60877 Eigenvalues --- 0.62989 0.64865 1.27445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-8.51313731D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16294454D-03 Quartic linear search produced a step of -0.00103. Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 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D117 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00089 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=-1.745236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719673 2.594771 2 9 0 -3.548510 -0.954865 1.778517 3 9 0 -6.994525 -0.945084 -1.383021 4 8 0 -0.814691 0.222609 -1.278013 5 7 0 -2.097968 2.014385 0.698600 6 7 0 1.549817 -1.063088 0.252813 7 7 0 -1.832698 2.723082 -0.422886 8 7 0 -3.638156 3.568438 0.633418 9 7 0 8.612165 1.019642 -1.665202 10 6 0 -1.509665 -0.228778 -0.144020 11 6 0 -0.881540 -1.592042 0.276926 12 6 0 -1.347348 0.810983 0.992408 13 6 0 -2.997372 -0.431834 -0.467396 14 6 0 -0.813221 -2.562887 -0.906246 15 6 0 0.483074 -1.423723 0.893565 16 6 0 -3.942581 -0.781217 0.494747 17 6 0 -3.470301 -0.266404 -1.769013 18 6 0 2.649745 -0.992345 1.080793 19 6 0 -5.287165 -0.959112 0.221165 20 6 0 -4.810811 -0.435670 -2.096716 21 6 0 -3.181678 2.524952 1.303428 22 6 0 2.404305 -1.311055 2.387672 23 6 0 -5.698471 -0.778914 -1.090293 24 6 0 3.943164 -0.575761 0.505412 25 6 0 -2.782874 3.642509 -0.414551 26 6 0 5.141583 -0.713941 1.215409 27 6 0 3.975175 -0.026282 -0.781556 28 6 0 6.343824 -0.303470 0.662333 29 6 0 5.172815 0.385579 -1.344661 30 6 0 6.363296 0.250357 -0.622618 31 6 0 7.607167 0.675788 -1.200154 32 1 0 -1.539506 -2.010872 1.044088 33 1 0 -0.290339 1.069783 1.080963 34 1 0 -1.705036 0.422712 1.945144 35 1 0 -0.146059 -2.170464 -1.674232 36 1 0 -1.805639 -2.709190 -1.339319 37 1 0 -0.434459 -3.531928 -0.572758 38 1 0 -0.993026 1.173803 -1.371686 39 1 0 -2.753558 -0.004757 -2.537701 40 1 0 -5.985370 -1.226451 1.003834 41 1 0 -5.166823 -0.304918 -3.111221 42 1 0 -3.589814 2.111620 2.214407 43 1 0 3.087504 -1.315999 3.223795 44 1 0 -2.853500 4.391710 -1.189527 45 1 0 5.144372 -1.157838 2.205036 46 1 0 3.046715 0.073263 -1.331506 47 1 0 7.268796 -0.414851 1.216635 48 1 0 5.191329 0.813014 -2.340813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606242 4.266449 6.290062 0.000000 5 N 5.064236 3.476599 6.088339 2.960450 0.000000 6 N 2.560556 5.322821 8.700325 3.096343 4.793319 7 N 5.959182 4.617086 6.404823 2.831951 1.352905 8 N 7.145779 4.666858 5.975209 4.777039 2.188951 9 N 9.352722 12.792181 15.732404 9.468410 11.012903 10 C 3.850633 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367304 2.390661 3.829337 12 C 3.656279 2.929386 6.373151 2.405145 1.448424 13 C 5.007406 2.370958 4.132677 2.418573 2.855252 14 C 3.925569 4.156380 6.407271 2.810196 5.017722 15 C 1.747183 4.154111 7.831119 3.018336 4.303531 16 C 5.225515 1.354072 3.587092 3.732832 3.355524 17 C 6.241870 3.614563 3.609674 2.744537 3.629657 18 C 2.536185 6.237514 9.954122 4.363759 5.632697 19 C 6.530945 2.334156 2.342795 4.862820 4.386411 20 C 7.387508 4.108576 2.353183 4.131898 4.601748 21 C 5.927750 3.531204 5.813430 4.191330 1.341984 22 C 1.717087 5.994493 10.133611 5.113835 5.846536 23 C 7.486019 3.589340 1.339051 4.988948 4.895537 24 C 3.984185 7.608528 11.105657 5.143460 6.575824 25 C 7.091289 5.150883 6.302535 4.039187 2.087819 26 C 4.712210 8.711651 12.413315 6.524682 7.753835 27 C 4.967135 8.001380 11.024531 4.821953 6.575580 28 C 6.085796 9.976395 13.509504 7.435458 8.754292 29 C 6.286280 9.360158 12.239947 5.990095 7.726074 30 C 6.763713 10.269465 13.432747 7.207899 8.743592 31 C 8.195603 11.661074 14.692518 8.434402 9.979317 32 H 2.780064 2.385505 6.064981 3.302415 4.078473 33 H 3.339739 3.898905 7.421389 2.560745 2.075090 34 H 3.322101 2.307353 6.397362 3.349850 2.059537 35 H 4.385151 4.997582 6.963321 2.516119 5.191652 36 H 4.794238 3.979467 5.480740 3.095348 5.152740 37 H 3.836556 4.676223 7.098081 3.839076 5.928339 38 H 5.209724 4.580994 6.364574 0.972290 2.492701 39 H 6.446263 4.490478 4.494808 2.323298 3.870449 40 H 6.937739 2.571416 2.606653 5.834597 5.070314 41 H 8.340398 5.191427 2.595570 4.751841 5.414035 42 H 5.801099 3.097586 5.820394 4.844241 2.129021 43 H 2.454607 6.801171 11.090881 6.153106 6.660120 44 H 8.040597 6.154526 6.757729 4.641765 3.128502 45 H 4.447791 8.705706 12.659867 7.039012 8.048841 46 H 4.889548 7.363850 10.092878 3.864664 5.861489 47 H 6.789965 10.845342 14.507987 8.483654 9.690502 48 H 7.106669 9.822376 12.349224 6.127838 7.988441 6 7 8 9 10 6 N 0.000000 7 N 5.121821 0.000000 8 N 6.964980 2.256122 0.000000 9 N 7.608765 10.655525 12.722043 0.000000 10 C 3.195931 2.982548 4.421960 10.311352 0.000000 11 C 2.488347 4.473782 5.861448 10.036094 1.558918 12 C 3.528839 2.427909 3.602809 10.310108 1.548845 13 C 4.646946 3.363323 4.198163 11.761075 1.535929 14 C 3.029317 5.405038 6.924159 10.111796 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504944 4.192107 4.362499 12.865850 2.575323 17 C 5.470290 3.664809 4.528340 12.151159 2.546785 18 C 1.378549 6.013130 7.780654 6.865787 4.402714 19 C 6.837845 5.089861 4.836102 14.165634 3.864744 20 C 6.809664 4.652803 4.986144 13.508531 3.841014 21 C 6.030328 2.199810 1.321419 12.254527 3.531821 22 C 2.312847 6.490431 7.962299 7.771451 4.785390 23 C 7.377152 5.258670 5.110337 14.434668 4.329455 24 C 2.455485 6.716002 8.641017 5.390403 5.502318 25 C 6.431192 1.322215 1.354708 11.759697 4.084252 26 C 3.734874 7.945926 9.785770 4.831994 6.806066 27 C 2.833240 6.435762 8.537387 4.834921 5.525480 28 C 4.871061 8.785968 10.706654 3.509047 7.895130 29 C 4.216240 7.442500 9.574790 3.511966 6.817222 30 C 5.065679 8.563211 10.612085 2.595417 7.902034 31 C 6.467326 9.690542 11.755284 1.159536 9.222272 32 H 3.326909 4.964705 5.975088 10.935295 2.142043 33 H 2.936178 2.715480 4.201363 9.316572 2.161851 34 H 3.957985 3.303872 3.918312 10.946943 2.197092 35 H 2.795672 5.325167 7.103167 9.321124 2.823316 36 H 4.062465 5.509097 6.830697 11.069825 2.769257 37 H 3.273238 6.411137 7.882495 10.185854 3.500098 38 H 3.756158 2.001383 4.092851 9.610911 1.934247 39 H 5.236990 3.572328 4.858625 11.445100 2.706873 40 H 7.574283 5.905847 5.351409 15.008555 4.727035 41 H 7.550152 5.245218 5.600181 13.917828 4.710083 42 H 6.351569 3.227485 2.150390 12.850373 3.920033 43 H 3.354874 7.336270 8.706451 7.738177 5.801568 44 H 7.157120 2.100975 2.148626 11.960710 4.924214 45 H 4.091574 8.405179 10.096558 5.634336 7.117403 46 H 2.458062 5.626349 7.795170 5.655193 4.718258 47 H 5.835742 9.765851 11.626192 3.488179 8.885234 48 H 4.848430 7.527534 9.715875 3.493030 7.128433 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863939 4.489799 17 C 3.555961 3.645976 1.394717 3.616390 4.904884 18 C 3.670942 4.385949 5.882261 4.290345 2.217115 19 C 4.451206 4.387506 2.448527 4.884601 5.827834 20 C 4.733977 4.805457 2.437880 4.682200 6.159809 21 C 4.826383 2.529662 3.451430 6.031447 5.402816 22 C 3.915480 4.530420 6.172728 4.771735 2.436427 23 C 5.072799 5.079143 2.793636 5.204047 6.524031 24 C 4.935869 5.490878 7.009858 5.344590 3.583562 25 C 5.611928 3.472436 4.080328 6.529031 6.168006 26 C 6.158720 6.669434 8.315889 6.586328 4.723249 27 C 5.211494 5.672496 6.991394 5.420208 4.117480 28 C 7.349479 7.778501 9.410139 7.667379 5.971333 29 C 6.572347 6.939408 8.257707 6.687173 5.502445 30 C 7.529360 7.897888 9.386778 7.713442 6.299076 31 C 8.909712 9.220030 10.687377 9.026535 7.716496 32 H 1.094018 2.828862 2.627417 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173571 2.617414 34 H 2.742322 1.089220 2.867182 4.223691 3.050076 35 H 2.163913 4.176493 3.550954 1.090368 2.747183 36 H 2.171226 4.247187 2.714190 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726995 38 H 3.221839 2.417876 2.722722 3.769856 3.749316 39 H 3.734440 3.886455 2.127910 3.601469 4.925732 40 H 5.168281 5.065819 3.424042 5.673235 6.472391 41 H 5.612475 5.716065 3.422344 5.377192 7.015082 42 H 4.980531 2.865937 3.743289 6.268889 5.552629 43 H 4.951116 5.401023 7.171636 5.816152 3.496374 44 H 6.468724 4.455439 4.879421 7.253235 7.020773 45 H 6.341748 6.891237 8.599824 6.866378 4.849572 46 H 4.559768 5.025196 6.126403 4.693532 3.710008 47 H 8.288354 8.705796 10.403387 8.627843 6.867912 48 H 7.036803 7.339255 8.492007 7.036286 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621690 6.789944 0.000000 19 C 1.383619 2.782380 7.983395 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487648 4.161114 6.813694 4.212252 4.793781 22 C 6.644310 7.271886 1.367388 7.998521 8.540137 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888428 7.760681 1.475648 9.242657 9.133607 25 C 4.662735 4.193654 7.295976 5.277359 4.855281 26 C 9.112953 9.125328 2.510954 10.478903 10.492748 27 C 8.055416 7.514509 2.481610 9.363042 8.893301 28 C 10.298857 10.110879 3.780990 11.657804 11.491550 29 C 9.372048 8.678054 3.761301 10.661669 10.045538 30 C 10.417473 9.913673 4.270408 11.743425 11.291779 31 C 11.764023 11.132010 5.706262 13.075046 12.499814 32 H 2.754741 3.832059 4.311445 3.978486 4.800765 33 H 4.136268 4.474362 3.591165 5.461129 5.727015 34 H 2.925696 4.169653 4.659785 4.208704 5.169071 35 H 4.587816 3.832103 4.098128 5.611672 4.994788 36 H 3.412828 2.987129 5.353031 4.197487 3.843644 37 H 4.583983 4.616385 4.323890 5.549635 5.573304 38 H 4.000693 2.892915 4.896593 5.052338 4.206133 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383811 4.640788 7.060579 4.035270 5.154154 43 H 7.560144 8.308706 2.211073 8.903833 9.563796 44 H 5.548157 4.734372 8.026711 6.045169 5.287500 45 H 9.254169 9.528920 2.741255 10.620367 10.868867 46 H 7.274311 6.540512 2.666888 8.539914 7.911086 47 H 11.240565 11.147391 4.656993 12.607114 12.525799 48 H 9.695890 8.747339 4.628862 10.931743 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862488 0.000000 23 C 4.793713 8.833709 0.000000 24 C 7.811185 2.540009 9.774900 0.000000 25 C 2.087925 7.700460 5.339131 7.992479 0.000000 26 C 8.931676 3.037011 11.082746 1.399785 9.188713 27 C 7.878864 3.763281 9.707791 1.399728 7.698438 28 C 9.957217 4.417220 12.178449 2.421144 10.001353 29 C 9.021466 4.947072 10.936436 2.420535 8.646716 30 C 9.999498 5.212817 12.114634 2.794989 9.757173 31 C 11.228825 6.624939 13.385374 4.230869 10.833816 32 H 4.830909 4.224761 4.834283 5.692924 5.969448 33 H 3.244510 3.825832 6.113912 4.578386 3.881780 34 H 2.647958 4.482016 5.158033 5.913707 4.134851 35 H 6.334696 4.872578 5.753840 4.900579 6.506170 36 H 6.022776 5.793865 4.352255 6.403381 6.492632 37 H 6.910360 4.664226 5.962948 5.391192 7.550671 38 H 3.711069 5.643505 5.102303 5.563312 3.195962 39 H 4.619198 7.250467 3.371472 7.377850 4.220329 40 H 4.692917 8.503459 2.160548 9.962309 5.997881 41 H 5.606968 9.411277 2.142773 9.805369 5.342043 42 H 1.080417 6.904650 4.870592 8.178535 3.147410 43 H 7.598905 1.079762 9.802713 2.944437 8.502100 44 H 3.131663 8.541803 5.902463 8.587388 1.080221 45 H 9.148713 2.750418 11.338873 2.161119 9.630514 46 H 7.193507 4.020114 8.789919 2.144556 6.896698 47 H 10.856444 5.083087 13.175905 3.404638 10.961707 48 H 9.290774 5.885384 11.076362 3.404059 8.677814 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807961 6.138671 8.075138 7.516937 8.387213 33 H 5.718875 4.781731 6.787724 6.016465 6.916973 34 H 6.978588 6.316747 8.182732 7.624240 8.468831 35 H 6.199246 4.730641 7.145894 5.910364 7.024100 36 H 7.666260 6.397414 8.729711 7.633901 8.718032 37 H 6.498526 5.637200 7.608779 6.883619 7.779308 38 H 6.920265 5.145044 7.755575 6.216078 7.451801 39 H 8.770520 6.954161 9.648410 8.025154 9.319316 40 H 11.140759 10.190215 12.368409 11.516040 12.542562 41 H 11.187058 9.438279 12.113411 10.512166 11.808689 42 H 9.231419 8.412817 10.340153 9.614045 10.515580 43 H 2.935188 4.300485 4.264965 5.302328 5.289535 44 H 9.786355 8.143457 10.491181 8.971895 10.120352 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229784 3.324486 0.000000 34 H 9.832298 2.600314 1.779572 0.000000 35 H 8.272752 3.058828 4.255716 4.717505 0.000000 36 H 10.003918 2.497819 4.736510 4.539452 1.776682 37 H 9.097596 2.479704 4.891963 4.857301 1.774825 38 H 8.616308 4.034446 2.553444 3.474544 3.463092 39 H 10.468849 4.281078 4.507417 4.623638 3.497844 40 H 13.900833 4.514715 6.141011 4.682634 6.493131 41 H 12.953331 5.773587 6.576040 6.170919 5.545563 42 H 11.793780 4.750616 3.640969 2.545055 6.731806 43 H 6.630679 5.161704 4.657629 5.256092 5.930996 44 H 11.101069 6.907146 4.770756 5.186336 7.115286 45 H 4.585070 6.837374 5.980128 7.034207 6.637982 46 H 4.601957 5.569604 4.236625 5.782533 3.917344 47 H 2.672987 8.953392 7.704743 9.042228 8.149808 48 H 2.675109 8.045870 6.467084 8.129060 6.150869 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805641 0.000000 39 H 3.106224 4.656195 2.418278 0.000000 40 H 5.015878 6.213975 6.027256 4.947688 0.000000 41 H 4.496412 6.265194 4.757434 2.498573 4.295687 42 H 6.249196 7.040894 4.525800 5.268862 4.283327 43 H 6.834167 5.632795 6.630858 8.308562 9.340947 44 H 7.179361 8.307599 3.721488 4.599618 6.795821 45 H 7.954357 6.669018 7.476439 9.284420 11.194586 46 H 5.593519 5.068696 4.187160 5.924877 9.419216 47 H 9.702693 8.500484 8.802325 10.710312 13.280696 48 H 7.897245 7.324892 6.270218 7.989290 11.843340 41 42 43 44 45 41 H 0.000000 42 H 6.057138 0.000000 43 H 10.454120 7.573244 0.000000 44 H 5.576978 4.162660 9.346170 0.000000 45 H 11.632317 9.326064 2.300781 10.309535 0.000000 46 H 8.412646 7.795635 4.762613 7.313117 4.292191 47 H 13.167651 11.193213 4.724824 11.460956 2.458077 48 H 10.446752 9.977219 6.318516 8.879854 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832805 0.0629476 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775516860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353681618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2281 1763. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2803 2459. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 -0.000001385 -0.000000895 2 9 0.000000029 -0.000000973 -0.000000451 3 9 0.000000001 0.000000709 -0.000000377 4 8 -0.000000035 0.000000747 0.000000194 5 7 0.000000021 -0.000000352 0.000001171 6 7 -0.000000007 -0.000000177 -0.000000581 7 7 -0.000000107 0.000000028 0.000001465 8 7 -0.000000033 -0.000000313 0.000002099 9 7 -0.000000066 0.000000851 0.000000545 10 6 -0.000000005 0.000000061 -0.000000045 11 6 -0.000000028 -0.000000194 -0.000000805 12 6 -0.000000042 -0.000000542 0.000000511 13 6 -0.000000024 0.000000256 -0.000000106 14 6 -0.000000010 0.000000478 -0.000001328 15 6 0.000000041 -0.000000540 -0.000000703 16 6 -0.000000010 -0.000000290 -0.000000347 17 6 0.000000028 0.000000958 0.000000007 18 6 -0.000000004 -0.000000614 -0.000000491 19 6 0.000000066 -0.000000131 -0.000000389 20 6 -0.000000040 0.000001114 -0.000000141 21 6 0.000000135 -0.000000704 0.000001512 22 6 0.000000017 -0.000001293 -0.000000672 23 6 -0.000000052 0.000000574 -0.000000272 24 6 0.000000041 -0.000000270 -0.000000274 25 6 0.000000002 0.000000227 0.000002124 26 6 -0.000000012 -0.000000673 -0.000000394 27 6 -0.000000051 0.000000430 -0.000000003 28 6 -0.000000010 -0.000000436 -0.000000063 29 6 -0.000000130 0.000000745 0.000000134 30 6 -0.000000093 0.000000293 0.000000172 31 6 0.000000250 0.000000767 0.000000181 32 1 0.000000030 -0.000000595 -0.000001041 33 1 -0.000000013 -0.000000591 0.000000627 34 1 0.000000048 -0.000001067 0.000000308 35 1 -0.000000018 0.000000910 -0.000001130 36 1 -0.000000007 0.000000710 -0.000001397 37 1 0.000000004 0.000000305 -0.000001873 38 1 -0.000000015 0.000000712 0.000000687 39 1 -0.000000032 0.000001363 0.000000074 40 1 0.000000013 -0.000000565 -0.000000549 41 1 -0.000000039 0.000001670 -0.000000065 42 1 0.000000055 -0.000001195 0.000001284 43 1 0.000000043 -0.000001762 -0.000000705 44 1 -0.000000038 0.000000623 0.000002466 45 1 0.000000031 -0.000001228 -0.000000657 46 1 -0.000000019 0.000000745 0.000000065 47 1 0.000000049 -0.000000695 -0.000000274 48 1 -0.000000020 0.000001308 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002466 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000068 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 64 83 85 88 136 DE= 6.96D-11 DEPred=-1.75D-12 R=-3.99D+01 Trust test=-3.99D+01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00252 0.00302 0.00462 0.00470 Eigenvalues --- 0.00556 0.01067 0.01216 0.01506 0.01611 Eigenvalues --- 0.01689 0.01830 0.01913 0.01991 0.02100 Eigenvalues --- 0.02148 0.02157 0.02176 0.02182 0.02192 Eigenvalues --- 0.02205 0.02211 0.02221 0.02242 0.02273 Eigenvalues --- 0.02277 0.02285 0.02346 0.02405 0.02475 Eigenvalues --- 0.02522 0.02946 0.03345 0.03899 0.04783 Eigenvalues --- 0.04884 0.05095 0.05332 0.05600 0.05684 Eigenvalues --- 0.05714 0.05800 0.06449 0.06764 0.07881 Eigenvalues --- 0.07988 0.08304 0.09206 0.09257 0.12175 Eigenvalues --- 0.13461 0.14279 0.15275 0.15647 0.15678 Eigenvalues --- 0.15914 0.15965 0.15981 0.15989 0.16004 Eigenvalues --- 0.16017 0.16044 0.16101 0.16502 0.16799 Eigenvalues --- 0.17511 0.19089 0.20369 0.21664 0.21929 Eigenvalues --- 0.22486 0.22752 0.22806 0.23403 0.23789 Eigenvalues --- 0.24110 0.24279 0.24545 0.24887 0.25269 Eigenvalues --- 0.25580 0.25894 0.26429 0.27049 0.27229 Eigenvalues --- 0.28498 0.28933 0.29756 0.31274 0.31402 Eigenvalues --- 0.32258 0.32978 0.33950 0.34101 0.34353 Eigenvalues --- 0.34517 0.34590 0.34766 0.34849 0.35268 Eigenvalues --- 0.35390 0.35425 0.35499 0.35530 0.35642 Eigenvalues --- 0.35673 0.35811 0.35925 0.36182 0.36410 Eigenvalues --- 0.37418 0.38505 0.41439 0.42016 0.42359 Eigenvalues --- 0.43015 0.43915 0.44159 0.45966 0.46280 Eigenvalues --- 0.46741 0.47029 0.47498 0.47634 0.47889 Eigenvalues --- 0.48712 0.48938 0.49618 0.50584 0.51601 Eigenvalues --- 0.52677 0.53506 0.55071 0.56344 0.60963 Eigenvalues --- 0.62496 0.64655 1.27428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.63295417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19572326D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07105 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A56 2.21321 -0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07776 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10043 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 -0.00001 -0.00001 -2.82731 D6 -0.74197 -0.00000 0.00000 -0.00001 -0.00001 -0.74199 D7 1.37385 0.00000 0.00000 -0.00001 -0.00001 1.37384 D8 3.03543 0.00000 0.00000 0.00001 0.00001 3.03543 D9 0.01182 0.00000 0.00000 -0.00000 -0.00000 0.01182 D10 -1.03352 0.00000 0.00000 0.00002 0.00002 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1.21023 D48 -3.05756 0.00000 0.00000 0.00001 0.00001 -3.05756 D49 0.08103 0.00000 0.00000 0.00001 0.00001 0.08104 D50 1.16396 0.00000 0.00000 0.00001 0.00001 1.16397 D51 -1.98063 0.00000 0.00000 0.00001 0.00001 -1.98062 D52 -0.95432 -0.00000 0.00000 0.00001 0.00001 -0.95431 D53 2.18428 -0.00000 0.00000 0.00001 0.00001 2.18429 D54 1.11753 0.00000 0.00000 -0.00000 -0.00000 1.11753 D55 -0.98368 0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07386 0.00000 0.00000 -0.00000 -0.00000 -3.07386 D57 -1.06752 -0.00000 0.00000 -0.00000 -0.00000 -1.06753 D58 3.11446 -0.00000 0.00000 -0.00000 -0.00000 3.11445 D59 1.02428 -0.00000 0.00000 -0.00000 -0.00000 1.02427 D60 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D61 1.05889 0.00000 0.00000 -0.00000 -0.00000 1.05888 D62 -1.03129 0.00000 0.00000 -0.00000 -0.00000 -1.03129 D63 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 D64 -1.21768 0.00000 0.00000 0.00000 0.00000 -1.21767 D65 -2.17884 0.00000 0.00000 0.00000 0.00000 -2.17884 D66 0.95871 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-0.00000 -0.00793 D85 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12281 -0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93455 0.00000 0.00000 0.00004 0.00004 -2.93451 D90 0.20893 0.00000 0.00000 0.00004 0.00004 0.20897 D91 0.22279 0.00000 0.00000 0.00004 0.00004 0.22283 D92 -2.91692 0.00000 0.00000 0.00004 0.00004 -2.91688 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 -0.00000 0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-3.303914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749447 -1.719675 2.594761 2 9 0 -3.548493 -0.954829 1.778527 3 9 0 -6.994536 -0.945098 -1.382981 4 8 0 -0.814701 0.222599 -1.278042 5 7 0 -2.097962 2.014389 0.698577 6 7 0 1.549816 -1.063085 0.252807 7 7 0 -1.832731 2.723066 -0.422930 8 7 0 -3.638145 3.568448 0.633430 9 7 0 8.612179 1.019643 -1.665165 10 6 0 -1.509665 -0.228778 -0.144039 11 6 0 -0.881540 -1.592041 0.276910 12 6 0 -1.347332 0.810991 0.992380 13 6 0 -2.997375 -0.431835 -0.467399 14 6 0 -0.813217 -2.562889 -0.906260 15 6 0 0.483072 -1.423722 0.893555 16 6 0 -3.942575 -0.781200 0.494758 17 6 0 -3.470315 -0.266426 -1.769014 18 6 0 2.649741 -0.992343 1.080792 19 6 0 -5.287162 -0.959099 0.221190 20 6 0 -4.810828 -0.435697 -2.096703 21 6 0 -3.181646 2.524970 1.303439 22 6 0 2.404297 -1.311055 2.387669 23 6 0 -5.698480 -0.778923 -1.090267 24 6 0 3.943163 -0.575758 0.505419 25 6 0 -2.782902 3.642499 -0.414572 26 6 0 5.141584 -0.713985 1.215402 27 6 0 3.975175 -0.026231 -0.781529 28 6 0 6.343829 -0.303514 0.662335 29 6 0 5.172819 0.385631 -1.344626 30 6 0 6.363302 0.250362 -0.622595 31 6 0 7.607178 0.675792 -1.200124 32 1 0 -1.539508 -2.010870 1.044071 33 1 0 -0.290323 1.069794 1.080913 34 1 0 -1.705002 0.422725 1.945125 35 1 0 -0.146056 -2.170465 -1.674246 36 1 0 -1.805635 -2.709195 -1.339333 37 1 0 -0.434453 -3.531928 -0.572770 38 1 0 -0.993046 1.173791 -1.371725 39 1 0 -2.753578 -0.004793 -2.537713 40 1 0 -5.985361 -1.226425 1.003870 41 1 0 -5.166848 -0.304962 -3.111208 42 1 0 -3.589749 2.111654 2.214440 43 1 0 3.087493 -1.315999 3.223794 44 1 0 -2.853554 4.391687 -1.189558 45 1 0 5.144371 -1.157924 2.205012 46 1 0 3.046714 0.073349 -1.331470 47 1 0 7.268802 -0.414934 1.216626 48 1 0 5.191334 0.813104 -2.340763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441116 0.000000 3 F 8.740233 4.676585 0.000000 4 O 4.606256 4.266447 6.290062 0.000000 5 N 5.064236 3.476577 6.088340 2.960454 0.000000 6 N 2.560557 5.322809 8.700326 3.096357 4.793312 7 N 5.959199 4.617052 6.404792 2.831949 1.352904 8 N 7.145770 4.666832 5.975230 4.777056 2.188951 9 N 9.352721 12.792165 15.732431 9.468433 11.012898 10 C 3.850635 2.894863 5.668501 1.404521 2.467366 11 C 2.837049 3.126264 6.367298 2.390662 3.829337 12 C 3.656280 2.929378 6.373154 2.405144 1.448424 13 C 5.007398 2.370957 4.132677 2.418572 2.855250 14 C 3.925567 4.156401 6.407278 2.810190 5.017723 15 C 1.747183 4.154101 7.831112 3.018348 4.303529 16 C 5.225497 1.354072 3.587092 3.732831 3.355512 17 C 6.241864 3.614562 3.609674 2.744537 3.629666 18 C 2.536185 6.237495 9.954119 4.363776 5.632691 19 C 6.530924 2.334157 2.342795 4.862819 4.386402 20 C 7.387496 4.108576 2.353183 4.131899 4.601755 21 C 5.927733 3.531188 5.813464 4.191346 1.341984 22 C 1.717087 5.994469 10.133597 5.113853 5.846533 23 C 7.486001 3.589341 1.339051 4.988948 4.895537 24 C 3.984184 7.608509 11.105661 5.143479 6.575817 25 C 7.091297 5.150848 6.302518 4.039196 2.087818 26 C 4.712208 8.711633 12.413316 6.524706 7.753848 27 C 4.967133 8.001360 11.024546 4.821966 6.575549 28 C 6.085794 9.976378 13.509512 7.435483 8.754303 29 C 6.286279 9.360139 12.239969 5.990109 7.726046 30 C 6.763712 10.269447 13.432764 7.207920 8.743585 31 C 8.195602 11.661058 14.692541 8.434424 9.979311 32 H 2.780063 2.385512 6.064963 3.302414 4.078474 33 H 3.339760 3.898902 7.421390 2.560738 2.075090 34 H 3.322082 2.307351 6.397375 3.349849 2.059537 35 H 4.385152 4.997598 6.963334 2.516112 5.191650 36 H 4.794235 3.979498 5.480751 3.095339 5.152744 37 H 3.836552 4.676246 7.098085 3.839072 5.928340 38 H 5.209745 4.580985 6.364566 0.972290 2.492709 39 H 6.446262 4.490477 4.494808 2.323300 3.870465 40 H 6.937714 2.571417 2.606653 5.834596 5.070300 41 H 8.340387 5.191427 2.595570 4.751842 5.414047 42 H 5.801065 3.097586 5.820459 4.844259 2.129020 43 H 2.454607 6.801143 11.090864 6.153124 6.660117 44 H 8.040612 6.154487 6.757694 4.641772 3.128501 45 H 4.447789 8.705689 12.659859 7.039038 8.048870 46 H 4.889547 7.363829 10.092898 3.864668 5.861435 47 H 6.789963 10.845326 14.507992 8.483681 9.690524 48 H 7.106668 9.822358 12.349253 6.127849 7.988399 6 7 8 9 10 6 N 0.000000 7 N 5.121834 0.000000 8 N 6.964978 2.256123 0.000000 9 N 7.608767 10.655559 12.722044 0.000000 10 C 3.195932 2.982538 4.421969 10.311358 0.000000 11 C 2.488347 4.473778 5.861452 10.036098 1.558918 12 C 3.528824 2.427909 3.602809 10.310090 1.548845 13 C 4.646948 3.363298 4.198175 11.761088 1.535928 14 C 3.029319 5.405029 6.924171 10.111803 2.552272 15 C 1.295592 4.928684 6.478723 8.865633 2.544699 16 C 5.504940 4.192074 4.362493 12.865853 2.575322 17 C 5.470297 3.664791 4.528373 12.151190 2.546784 18 C 1.378549 6.013152 7.780646 6.865787 4.402715 19 C 6.837842 5.089826 4.836101 14.165643 3.864744 20 C 6.809670 4.652780 4.986180 13.508566 3.841014 21 C 6.030315 2.199810 1.321419 12.254506 3.531833 22 C 2.312848 6.490455 7.962287 7.771449 4.785391 23 C 7.377153 5.258639 5.110357 14.434691 4.329455 24 C 2.455485 6.716027 8.641010 5.390404 5.502320 25 C 6.431202 1.322215 1.354708 11.759729 4.084251 26 C 3.734870 7.945975 9.785784 4.831994 6.806072 27 C 2.833246 6.435760 8.537358 4.834922 5.525477 28 C 4.871059 8.786018 10.706667 3.509048 7.895137 29 C 4.216244 7.442503 9.574765 3.511967 6.817221 30 C 5.065680 8.563240 10.612080 2.595418 7.902038 31 C 6.467328 9.690575 11.755283 1.159536 9.222277 32 H 3.326909 4.964698 5.975089 10.935297 2.142043 33 H 2.936161 2.715487 4.201360 9.316545 2.161849 34 H 3.957956 3.303872 3.918310 10.946905 2.197093 35 H 2.795677 5.325158 7.103180 9.321135 2.823315 36 H 4.062467 5.509082 6.830716 11.069835 2.769258 37 H 3.273238 6.411129 7.882505 10.185857 3.500098 38 H 3.756177 2.001384 4.092869 9.610943 1.934246 39 H 5.237002 3.572322 4.858669 11.445141 2.706873 40 H 7.574277 5.905808 5.351397 15.008556 4.727034 41 H 7.550161 5.245201 5.600228 13.917873 4.710083 42 H 6.351543 3.227485 2.150391 12.850326 3.920050 43 H 3.354874 7.336297 8.706435 7.738172 5.801570 44 H 7.157138 2.100975 2.148626 11.960766 4.924210 45 H 4.091567 8.405243 10.096586 5.634337 7.117411 46 H 2.458072 5.626315 7.795120 5.655195 4.718248 47 H 5.835739 9.765915 11.626218 3.488179 8.885243 48 H 4.848437 7.527518 9.715835 3.493032 7.128429 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525239 2.529469 0.000000 14 C 1.532026 3.908091 3.082943 0.000000 15 C 1.506900 2.890344 3.866465 2.493471 0.000000 16 C 3.174091 3.085123 1.393271 3.863955 4.489792 17 C 3.555955 3.645981 1.394717 3.616387 4.904883 18 C 3.670941 4.385935 5.882260 4.290346 2.217115 19 C 4.451205 4.387506 2.448527 4.884615 5.827826 20 C 4.733970 4.805462 2.437880 4.682199 6.159806 21 C 4.826389 2.529661 3.451452 6.031462 5.402808 22 C 3.915480 4.530413 6.172723 4.771735 2.436427 23 C 5.072794 5.079146 2.793636 5.204054 6.524025 24 C 4.935869 5.490860 7.009862 5.344593 3.583562 25 C 5.611928 3.472435 4.080317 6.529031 6.168012 26 C 6.158715 6.669432 8.315894 6.586315 4.723245 27 C 5.211501 5.672458 6.991399 5.420230 4.117484 28 C 7.349477 7.778497 9.410147 7.667371 5.971331 29 C 6.572353 6.939373 8.257715 6.687194 5.502448 30 C 7.529362 7.897869 9.386787 7.713448 6.299077 31 C 8.909716 9.220011 10.687389 9.026542 7.716497 32 H 1.094018 2.828870 2.627408 2.153141 2.111452 33 H 2.842767 1.091827 3.461255 4.173566 2.617416 34 H 2.742319 1.089220 2.867189 4.223691 3.050055 35 H 2.163913 4.176486 3.550963 1.090368 2.747185 36 H 2.171226 4.247191 2.714200 1.092635 3.446216 37 H 2.164486 4.705740 4.023711 1.092572 2.726993 38 H 3.221841 2.417878 2.722715 3.769850 3.749332 39 H 3.734432 3.886462 2.127910 3.601457 4.925735 40 H 5.168281 5.065817 3.424042 5.673253 6.472381 41 H 5.612466 5.716072 3.422344 5.377186 7.015080 42 H 4.980540 2.865936 3.743327 6.268911 5.552611 43 H 4.951116 5.401016 7.171630 5.816152 3.496374 44 H 6.468723 4.455439 4.879402 7.253231 7.020785 45 H 6.341738 6.891249 8.599826 6.866352 4.849564 46 H 4.559780 5.025141 6.126406 4.693572 3.710016 47 H 8.288349 8.705800 10.403395 8.627827 6.867908 48 H 7.036813 7.339210 8.492016 7.036318 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621680 6.789951 0.000000 19 C 1.383619 2.782380 7.983386 0.000000 20 C 2.754797 1.390326 8.128125 2.423525 0.000000 21 C 3.487656 4.161153 6.813673 4.212268 4.793825 22 C 6.644295 7.271887 1.367388 7.998503 8.540133 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888421 7.760695 1.475648 9.242653 9.133620 25 C 4.662707 4.193656 7.295991 5.277330 4.855279 26 C 9.112947 9.125341 2.510953 10.478897 10.492759 27 C 8.055412 7.514529 2.481610 9.363043 8.893323 28 C 10.298853 10.110898 3.780989 11.657802 11.491568 29 C 9.372046 8.678079 3.761301 10.661673 10.045566 30 C 10.417471 9.913696 4.270407 11.743427 11.291805 31 C 11.764024 11.132038 5.706262 13.075053 12.499845 32 H 2.754735 3.832042 4.311444 3.978475 4.800746 33 H 4.136267 4.474362 3.591154 5.461129 5.727016 34 H 2.925703 4.169663 4.659750 4.208713 5.169083 35 H 4.587831 3.832106 4.098132 5.611689 4.994795 36 H 3.412853 2.987123 5.353033 4.197511 3.843642 37 H 4.583998 4.616379 4.323888 5.549649 5.573300 38 H 4.000684 2.892910 4.896619 5.052329 4.206127 39 H 3.348493 1.083080 6.577590 3.865397 2.147660 40 H 2.151835 3.864704 8.638617 1.082374 3.408568 41 H 3.837791 2.163607 8.896315 3.398124 1.083080 42 H 3.383844 4.640844 7.060538 4.035316 5.154220 43 H 7.560126 8.308705 2.211072 8.903811 9.563791 44 H 5.548122 4.734363 8.026738 6.045128 5.287483 45 H 9.254160 9.528928 2.741252 10.620356 10.868870 46 H 7.274306 6.540532 2.666889 8.539917 7.911110 47 H 11.240562 11.147410 4.656993 12.607111 12.525815 48 H 9.695890 8.747368 4.628863 10.931751 10.082773 21 22 23 24 25 21 C 0.000000 22 C 6.862463 0.000000 23 C 4.793746 8.833697 0.000000 24 C 7.811162 2.540007 9.774905 0.000000 25 C 2.087925 7.700473 5.339114 7.992498 0.000000 26 C 8.931670 3.037012 11.082748 1.399785 9.188756 27 C 7.878820 3.763277 9.707804 1.399728 7.698431 28 C 9.957208 4.417219 12.178457 2.421144 10.001398 29 C 9.021424 4.947068 10.936454 2.420534 8.646715 30 C 9.999474 5.212814 12.114649 2.794989 9.757198 31 C 11.228802 6.624937 13.385395 4.230870 10.833845 32 H 4.830915 4.224760 4.834267 5.692923 5.969443 33 H 3.244503 3.825838 6.113913 4.578366 3.881782 34 H 2.647956 4.481984 5.158045 5.913669 4.134849 35 H 6.334708 4.872581 5.753853 4.900586 6.506172 36 H 6.022801 5.793865 4.352266 6.403385 6.492630 37 H 6.910372 4.664223 5.962953 5.391192 7.550671 38 H 3.711086 5.643532 5.102295 5.563340 3.195973 39 H 4.619242 7.250475 3.371472 7.377872 4.220347 40 H 4.692923 8.503436 2.160548 9.962299 5.997844 41 H 5.607018 9.411276 2.142773 9.805387 5.342049 42 H 1.080417 6.904603 4.870654 8.178490 3.147410 43 H 7.598875 1.079762 9.802698 2.944434 8.502114 44 H 3.131663 8.541828 5.902430 8.587422 1.080221 45 H 9.148721 2.750421 11.338867 2.161119 9.630572 46 H 7.193445 4.020109 8.789935 2.144556 6.896662 47 H 10.856447 5.083088 13.175912 3.404638 10.961766 48 H 9.290720 5.885380 11.076387 3.404059 8.677795 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722835 2.454352 2.455846 1.435882 32 H 6.807955 6.138676 8.075134 7.516942 8.387214 33 H 5.718878 4.781677 6.787721 6.016414 6.916946 34 H 6.978563 6.316694 8.182704 7.624189 8.468791 35 H 6.199237 4.730669 7.145889 5.910390 7.024110 36 H 7.666250 6.397437 8.729704 7.633924 8.718040 37 H 6.498503 5.637225 7.608761 6.883642 7.779310 38 H 6.920304 5.145057 7.755615 6.216094 7.451830 39 H 8.770542 6.954190 9.648438 8.025189 9.319350 40 H 11.140747 10.190211 12.368400 11.516038 12.542558 41 H 11.187074 9.438309 12.113435 10.512204 11.808723 42 H 9.231386 8.412756 10.340118 9.613985 10.515531 43 H 2.935191 4.300477 4.264964 5.302319 5.289529 44 H 9.786417 8.143466 10.491247 8.971911 10.120398 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229756 3.324502 0.000000 34 H 9.832259 2.600322 1.779572 0.000000 35 H 8.272763 3.058828 4.255701 4.717499 0.000000 36 H 10.003927 2.497818 4.736509 4.539462 1.776682 37 H 9.097599 2.479705 4.891961 4.857300 1.774825 38 H 8.616339 4.034446 2.553442 3.474547 3.463085 39 H 10.468888 4.281061 4.507418 4.623648 3.497839 40 H 13.900832 4.514707 6.141010 4.682641 6.493150 41 H 12.953372 5.773566 6.576042 6.170933 5.545566 42 H 11.793732 4.750627 3.640957 2.545051 6.731823 43 H 6.630674 5.161703 4.657638 5.256060 5.930999 44 H 11.101122 6.907138 4.770761 5.186335 7.115287 45 H 4.585071 6.837363 5.980153 7.034195 6.637959 46 H 4.601959 5.569614 4.236545 5.782468 3.917394 47 H 2.672987 8.953386 7.704753 9.042209 8.149795 48 H 2.675110 8.045879 6.467018 8.129002 6.150908 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967232 4.805636 0.000000 39 H 3.106203 4.656181 2.418277 0.000000 40 H 5.015906 6.213993 6.027246 4.947688 0.000000 41 H 4.496402 6.265185 4.757429 2.498573 4.295687 42 H 6.249236 7.040912 4.525818 5.268917 4.283364 43 H 6.834166 5.632792 6.630886 8.308570 9.340919 44 H 7.179352 8.307596 3.721496 4.599626 6.795772 45 H 7.954332 6.668976 7.476485 9.284436 11.194568 46 H 5.593559 5.068744 4.187153 5.924906 9.419214 47 H 9.702679 8.500455 8.802372 10.710340 13.280686 48 H 7.897280 7.324929 6.270222 7.989329 11.843342 41 42 43 44 45 41 H 0.000000 42 H 6.057211 0.000000 43 H 10.454119 7.573187 0.000000 44 H 5.576969 4.162659 9.346197 0.000000 45 H 11.632324 9.326043 2.300794 10.309611 0.000000 46 H 8.412680 7.795563 4.762603 7.313094 4.292191 47 H 13.167674 11.193186 4.724827 11.461039 2.458079 48 H 10.446798 9.977150 6.318506 8.879851 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832815 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0776608230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0354773092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3551 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2059 124. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000106 -0.000001458 -0.000001009 2 9 -0.000000052 -0.000001038 -0.000000416 3 9 -0.000000154 0.000000745 -0.000000373 4 8 0.000000132 0.000000590 0.000000042 5 7 0.000000094 -0.000000656 0.000001432 6 7 0.000000079 -0.000000099 -0.000000455 7 7 -0.000000083 0.000000571 0.000001743 8 7 0.000000363 -0.000000296 0.000001677 9 7 0.000000048 0.000000993 0.000000473 10 6 -0.000000134 0.000000072 0.000000220 11 6 0.000000058 -0.000000107 -0.000000678 12 6 0.000000121 -0.000000486 0.000000490 13 6 -0.000000015 0.000000205 -0.000000516 14 6 -0.000000007 0.000000408 -0.000001355 15 6 0.000000009 -0.000000469 -0.000000736 16 6 0.000000025 -0.000000278 -0.000000122 17 6 -0.000000092 0.000000910 -0.000000105 18 6 -0.000000047 -0.000000577 -0.000000630 19 6 -0.000000111 -0.000000160 -0.000000425 20 6 -0.000000036 0.000001127 -0.000000046 21 6 -0.000000009 -0.000001022 0.000001469 22 6 0.000000125 -0.000001381 -0.000000626 23 6 0.000000273 0.000000598 -0.000000384 24 6 -0.000000078 -0.000000278 -0.000000446 25 6 -0.000000319 0.000000427 0.000001905 26 6 0.000000211 -0.000000653 -0.000000386 27 6 0.000000053 0.000000459 -0.000000050 28 6 0.000000040 -0.000000259 -0.000000451 29 6 0.000000246 0.000000664 0.000000404 30 6 0.000000128 0.000000392 0.000000018 31 6 -0.000000566 0.000000424 0.000000567 32 1 0.000000048 -0.000000559 -0.000001019 33 1 0.000000084 -0.000000638 0.000000712 34 1 -0.000000024 -0.000001088 0.000000262 35 1 0.000000000 0.000000899 -0.000001134 36 1 -0.000000025 0.000000749 -0.000001404 37 1 -0.000000039 0.000000310 -0.000001860 38 1 -0.000000126 0.000000774 0.000000719 39 1 0.000000010 0.000001394 0.000000174 40 1 0.000000000 -0.000000577 -0.000000498 41 1 -0.000000043 0.000001681 -0.000000008 42 1 -0.000000074 -0.000001268 0.000001324 43 1 0.000000065 -0.000001754 -0.000000707 44 1 0.000000022 0.000000621 0.000002538 45 1 0.000000010 -0.000001211 -0.000000611 46 1 0.000000002 0.000000689 0.000000060 47 1 -0.000000053 -0.000000630 -0.000000260 48 1 -0.000000056 0.000001241 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000094 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 64 72 83 85 88 137 DE= 1.91D-11 DEPred=-3.30D-11 R=-5.78D-01 Trust test=-5.78D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00230 0.00248 0.00304 0.00453 0.00475 Eigenvalues --- 0.00586 0.01056 0.01204 0.01520 0.01614 Eigenvalues --- 0.01735 0.01834 0.01946 0.01990 0.02102 Eigenvalues --- 0.02147 0.02160 0.02172 0.02181 0.02193 Eigenvalues --- 0.02210 0.02213 0.02222 0.02243 0.02273 Eigenvalues --- 0.02280 0.02285 0.02348 0.02405 0.02471 Eigenvalues --- 0.02522 0.02984 0.03351 0.03892 0.04783 Eigenvalues --- 0.04886 0.05101 0.05354 0.05600 0.05686 Eigenvalues --- 0.05724 0.05811 0.06464 0.06779 0.07856 Eigenvalues --- 0.08103 0.08289 0.09212 0.09386 0.12239 Eigenvalues --- 0.13414 0.14225 0.15264 0.15656 0.15709 Eigenvalues --- 0.15916 0.15963 0.15981 0.15990 0.16004 Eigenvalues --- 0.16018 0.16044 0.16101 0.16521 0.16800 Eigenvalues --- 0.17586 0.19098 0.20381 0.21598 0.21922 Eigenvalues --- 0.22471 0.22745 0.22769 0.23400 0.23808 Eigenvalues --- 0.24166 0.24280 0.24546 0.24888 0.25243 Eigenvalues --- 0.25565 0.25901 0.26440 0.27010 0.27205 Eigenvalues --- 0.28407 0.28780 0.29761 0.31389 0.31401 Eigenvalues --- 0.32376 0.33062 0.33916 0.34168 0.34391 Eigenvalues --- 0.34544 0.34611 0.34798 0.34850 0.35268 Eigenvalues --- 0.35415 0.35487 0.35526 0.35574 0.35642 Eigenvalues --- 0.35677 0.35844 0.36123 0.36286 0.36666 Eigenvalues --- 0.36966 0.38577 0.41549 0.42286 0.42576 Eigenvalues --- 0.43030 0.43958 0.44141 0.45956 0.46271 Eigenvalues --- 0.46786 0.46969 0.47474 0.47729 0.47884 Eigenvalues --- 0.48802 0.49355 0.49783 0.50353 0.51612 Eigenvalues --- 0.52841 0.53507 0.55366 0.56253 0.60959 Eigenvalues --- 0.63153 0.66257 1.27539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.20266105D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30398610D-03 Quartic linear search produced a step of -0.68761. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 -0.00000 0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00000 0.00000 1.87699 A3 2.09642 0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 0.00000 -0.00000 1.92276 A15 1.94292 0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 0.00000 -0.00000 2.10511 A29 2.03105 0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 0.00000 2.08224 A40 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 -0.00000 0.00000 -0.00000 2.07106 A47 2.20905 0.00000 0.00000 -0.00000 0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 0.00000 2.04733 A49 2.11256 0.00000 -0.00000 0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 -0.00000 0.00000 2.12330 A51 2.06780 0.00000 -0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 0.00000 -0.00000 1.92930 A55 2.14066 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 0.00000 -0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 -0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 0.00000 2.10593 A73 2.07494 0.00000 -0.00000 0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 A76 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.661118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719674 2.594767 2 9 0 -3.548505 -0.954856 1.778520 3 9 0 -6.994527 -0.945096 -1.383011 4 8 0 -0.814696 0.222610 -1.278021 5 7 0 -2.097969 2.014389 0.698595 6 7 0 1.549817 -1.063083 0.252811 7 7 0 -1.832714 2.723079 -0.422900 8 7 0 -3.638157 3.568442 0.633425 9 7 0 8.612174 1.019634 -1.665190 10 6 0 -1.509666 -0.228775 -0.144025 11 6 0 -0.881540 -1.592038 0.276921 12 6 0 -1.347345 0.810988 0.992401 13 6 0 -2.997374 -0.431834 -0.467397 14 6 0 -0.813219 -2.562884 -0.906250 15 6 0 0.483074 -1.423719 0.893562 16 6 0 -3.942579 -0.781214 0.494750 17 6 0 -3.470306 -0.266410 -1.769013 18 6 0 2.649745 -0.992343 1.080792 19 6 0 -5.287164 -0.959112 0.221171 20 6 0 -4.810816 -0.435680 -2.096713 21 6 0 -3.181670 2.524960 1.303434 22 6 0 2.404305 -1.311056 2.387670 23 6 0 -5.698473 -0.778921 -1.090287 24 6 0 3.943165 -0.575760 0.505414 25 6 0 -2.782889 3.642507 -0.414556 26 6 0 5.141584 -0.713953 1.215408 27 6 0 3.975178 -0.026269 -0.781549 28 6 0 6.343827 -0.303485 0.662335 29 6 0 5.172820 0.385591 -1.344651 30 6 0 6.363301 0.250355 -0.622611 31 6 0 7.607175 0.675783 -1.200145 32 1 0 -1.539505 -2.010868 1.044084 33 1 0 -0.290337 1.069789 1.080948 34 1 0 -1.705027 0.422718 1.945139 35 1 0 -0.146058 -2.170461 -1.674236 36 1 0 -1.805638 -2.709187 -1.339323 37 1 0 -0.434458 -3.531925 -0.572761 38 1 0 -0.993035 1.173803 -1.371697 39 1 0 -2.753565 -0.004765 -2.537704 40 1 0 -5.985367 -1.226450 1.003843 41 1 0 -5.166830 -0.304933 -3.111218 42 1 0 -3.589795 2.111634 2.214421 43 1 0 3.087503 -1.316003 3.223793 44 1 0 -2.853524 4.391703 -1.189536 45 1 0 5.144372 -1.157861 2.205030 46 1 0 3.046718 0.073287 -1.331498 47 1 0 7.268799 -0.414877 1.216634 48 1 0 5.191336 0.813036 -2.340800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441133 0.000000 3 F 8.740248 4.676584 0.000000 4 O 4.606247 4.266448 6.290062 0.000000 5 N 5.064239 3.476595 6.088343 2.960451 0.000000 6 N 2.560557 5.322818 8.700325 3.096348 4.793318 7 N 5.959190 4.617076 6.404814 2.831949 1.352904 8 N 7.145779 4.666852 5.975221 4.777044 2.188951 9 N 9.352722 12.792180 15.732416 9.468422 11.012910 10 C 3.850634 2.894864 5.668501 1.404521 2.467366 11 C 2.837048 3.126260 6.367301 2.390661 3.829337 12 C 3.656282 2.929385 6.373153 2.405144 1.448424 13 C 5.007405 2.370957 4.132677 2.418573 2.855253 14 C 3.925567 4.156385 6.407270 2.810195 5.017723 15 C 1.747183 4.154109 7.831117 3.018340 4.303532 16 C 5.225510 1.354072 3.587092 3.732832 3.355523 17 C 6.241869 3.614562 3.609674 2.744537 3.629661 18 C 2.536185 6.237510 9.954122 4.363766 5.632699 19 C 6.530939 2.334156 2.342795 4.862820 4.386411 20 C 7.387505 4.108576 2.353183 4.131898 4.601752 21 C 5.927747 3.531203 5.813446 4.191336 1.341984 22 C 1.717087 5.994488 10.133608 5.113842 5.846540 23 C 7.486014 3.589340 1.339051 4.988947 4.895540 24 C 3.984184 7.608524 11.105660 5.143469 6.575827 25 C 7.091294 5.150874 6.302532 4.039190 2.087819 26 C 4.712209 8.711647 12.413316 6.524692 7.753843 27 C 4.967135 8.001378 11.024538 4.821962 6.575578 28 C 6.085795 9.976392 13.509508 7.435469 8.754301 29 C 6.286280 9.360156 12.239957 5.990104 7.726074 30 C 6.763713 10.269463 13.432754 7.207910 8.743598 31 C 8.195602 11.661073 14.692528 8.434413 9.979323 32 H 2.780063 2.385506 6.064976 3.302415 4.078473 33 H 3.339748 3.898905 7.421390 2.560742 2.075090 34 H 3.322099 2.307355 6.397368 3.349850 2.059537 35 H 4.385150 4.997586 6.963323 2.516118 5.191652 36 H 4.794236 3.979473 5.480739 3.095344 5.152741 37 H 3.836553 4.676227 7.098077 3.839075 5.928340 38 H 5.209732 4.580991 6.364572 0.972290 2.492703 39 H 6.446263 4.490478 4.494808 2.323298 3.870454 40 H 6.937732 2.571416 2.606653 5.834597 5.070313 41 H 8.340395 5.191427 2.595570 4.751841 5.414041 42 H 5.801091 3.097592 5.820423 4.844248 2.129021 43 H 2.454607 6.801165 11.090877 6.153114 6.660125 44 H 8.040605 6.154515 6.757719 4.641766 3.128502 45 H 4.447789 8.705701 12.659865 7.039022 8.048852 46 H 4.889548 7.363848 10.092887 3.864670 5.861481 47 H 6.789963 10.845338 14.507990 8.483665 9.690513 48 H 7.106669 9.822375 12.349237 6.127847 7.988438 6 7 8 9 10 6 N 0.000000 7 N 5.121827 0.000000 8 N 6.964981 2.256122 0.000000 9 N 7.608766 10.655547 12.722054 0.000000 10 C 3.195933 2.982544 4.421963 10.311359 0.000000 11 C 2.488347 4.473780 5.861449 10.036096 1.558918 12 C 3.528836 2.427910 3.602809 10.310109 1.548844 13 C 4.646948 3.363315 4.198168 11.761083 1.535929 14 C 3.029318 5.405035 6.924163 10.111798 2.552272 15 C 1.295592 4.928678 6.478726 8.865633 2.544699 16 C 5.504944 4.192097 4.362500 12.865855 2.575323 17 C 5.470292 3.664802 4.528352 12.151173 2.546784 18 C 1.378549 6.013142 7.780656 6.865787 4.402716 19 C 6.837844 5.089851 4.836106 14.165641 3.864744 20 C 6.809666 4.652795 4.986158 13.508546 3.841014 21 C 6.030326 2.199810 1.321419 12.254530 3.531825 22 C 2.312847 6.490444 7.962300 7.771450 4.785392 23 C 7.377152 5.258660 5.110348 14.434679 4.329455 24 C 2.455485 6.716016 8.641021 5.390403 5.502321 25 C 6.431197 1.322215 1.354708 11.759720 4.084251 26 C 3.734873 7.945947 9.785779 4.831994 6.806070 27 C 2.833242 6.435771 8.537387 4.834921 5.525483 28 C 4.871061 8.785991 10.706665 3.509047 7.895135 29 C 4.216241 7.442512 9.574792 3.511967 6.817226 30 C 5.065680 8.563230 10.612092 2.595417 7.902039 31 C 6.467327 9.690563 11.755294 1.159536 9.222277 32 H 3.326909 4.964702 5.975089 10.935296 2.142043 33 H 2.936174 2.715483 4.201362 9.316571 2.161850 34 H 3.957978 3.303872 3.918311 10.946937 2.197093 35 H 2.795673 5.325165 7.103173 9.321127 2.823317 36 H 4.062466 5.509090 6.830702 11.069828 2.769256 37 H 3.273240 6.411134 7.882498 10.185855 3.500098 38 H 3.756166 2.001382 4.092857 9.610929 1.934247 39 H 5.236994 3.572324 4.858639 11.445117 2.706873 40 H 7.574281 5.905836 5.351410 15.008559 4.727034 41 H 7.550155 5.245212 5.600199 13.917846 4.710083 42 H 6.351563 3.227485 2.150390 12.850365 3.920040 43 H 3.354874 7.336285 8.706453 7.738175 5.801571 44 H 7.157127 2.100975 2.148626 11.960742 4.924212 45 H 4.091573 8.405202 10.096569 5.634336 7.117407 46 H 2.458065 5.626349 7.795164 5.655194 4.718259 47 H 5.835742 9.765878 11.626206 3.488178 8.885239 48 H 4.848432 7.527541 9.715874 3.493031 7.128437 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863942 4.489797 17 C 3.555959 3.645978 1.394717 3.616388 4.904884 18 C 3.670942 4.385948 5.882262 4.290345 2.217115 19 C 4.451205 4.387507 2.448527 4.884602 5.827831 20 C 4.733974 4.805459 2.437880 4.682198 6.159808 21 C 4.826386 2.529661 3.451439 6.031453 5.402815 22 C 3.915480 4.530422 6.172728 4.771734 2.436427 23 C 5.072797 5.079145 2.793636 5.204047 6.524029 24 C 4.935870 5.490877 7.009862 5.344591 3.583563 25 C 5.611928 3.472436 4.080325 6.529031 6.168009 26 C 6.158719 6.669437 8.315892 6.586324 4.723247 27 C 5.211497 5.672491 6.991399 5.420214 4.117481 28 C 7.349479 7.778504 9.410144 7.667377 5.971333 29 C 6.572350 6.939404 8.257714 6.687179 5.502446 30 C 7.529362 7.897888 9.386784 7.713444 6.299077 31 C 8.909714 9.220030 10.687384 9.026537 7.716496 32 H 1.094018 2.828864 2.627414 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173569 2.617415 34 H 2.742321 1.089220 2.867185 4.223691 3.050071 35 H 2.163913 4.176492 3.550956 1.090368 2.747183 36 H 2.171226 4.247188 2.714190 1.092635 3.446216 37 H 2.164487 4.705740 4.023705 1.092572 2.726995 38 H 3.221839 2.417876 2.722720 3.769855 3.749322 39 H 3.734438 3.886457 2.127910 3.601466 4.925733 40 H 5.168280 5.065820 3.424042 5.673238 6.472388 41 H 5.612472 5.716068 3.422344 5.377188 7.015081 42 H 4.980536 2.865936 3.743305 6.268898 5.552625 43 H 4.951116 5.401026 7.171636 5.816150 3.496374 44 H 6.468723 4.455440 4.879415 7.253233 7.020778 45 H 6.341745 6.891243 8.599826 6.866371 4.849569 46 H 4.559773 5.025187 6.126408 4.693544 3.710011 47 H 8.288353 8.705801 10.403392 8.627838 6.867911 48 H 7.036808 7.339249 8.492014 7.036295 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621688 6.789947 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128123 2.423525 0.000000 21 C 3.487654 4.161128 6.813691 4.212262 4.793799 22 C 6.644307 7.271888 1.367388 7.998516 8.540137 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888428 7.760687 1.475648 9.242658 9.133612 25 C 4.662727 4.193653 7.295985 5.277352 4.855281 26 C 9.112952 9.125334 2.510954 10.478902 10.492752 27 C 8.055419 7.514518 2.481610 9.363046 8.893310 28 C 10.298858 10.110887 3.780989 11.657805 11.491557 29 C 9.372051 8.678065 3.761301 10.661674 10.045550 30 C 10.417476 9.913683 4.270408 11.743428 11.291790 31 C 11.764027 11.132022 5.706262 13.075052 12.499827 32 H 2.754739 3.832054 4.311445 3.978482 4.800760 33 H 4.136268 4.474362 3.591165 5.461130 5.727015 34 H 2.925700 4.169656 4.659778 4.208708 5.169075 35 H 4.587819 3.832104 4.098128 5.611676 4.994790 36 H 3.412833 2.987125 5.353031 4.197491 3.843640 37 H 4.583984 4.616381 4.323889 5.549635 5.573300 38 H 4.000691 2.892913 4.896604 5.052336 4.206131 39 H 3.348493 1.083080 6.577581 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163607 8.896310 3.398124 1.083080 42 H 3.383828 4.640810 7.060569 4.035293 5.154180 43 H 7.560141 8.308707 2.211073 8.903828 9.563796 44 H 5.548146 4.734367 8.026725 6.045157 5.287494 45 H 9.254167 9.528923 2.741254 10.620364 10.868869 46 H 7.274313 6.540521 2.666889 8.539919 7.911097 47 H 11.240566 11.147399 4.656993 12.607115 12.525805 48 H 9.695895 8.747353 4.628863 10.931750 10.082753 21 22 23 24 25 21 C 0.000000 22 C 6.862485 0.000000 23 C 4.793728 8.833706 0.000000 24 C 7.811183 2.540008 9.774903 0.000000 25 C 2.087925 7.700470 5.339127 7.992492 0.000000 26 C 8.931678 3.037010 11.082748 1.399785 9.188732 27 C 7.878858 3.763280 9.707798 1.399728 7.698446 28 C 9.957219 4.417219 12.178454 2.421144 10.001374 29 C 9.021462 4.947071 10.936444 2.420534 8.646727 30 C 9.999498 5.212816 12.114641 2.794989 9.757191 31 C 11.228826 6.624938 13.385384 4.230869 10.833836 32 H 4.830911 4.224760 4.834278 5.692923 5.969446 33 H 3.244508 3.825838 6.113913 4.578385 3.881781 34 H 2.647957 4.482010 5.158038 5.913700 4.134850 35 H 6.334701 4.872577 5.753842 4.900580 6.506172 36 H 6.022784 5.793864 4.352254 6.403382 6.492629 37 H 6.910364 4.664224 5.962946 5.391192 7.550671 38 H 3.711074 5.643517 5.102301 5.563325 3.195965 39 H 4.619213 7.250470 3.371472 7.377858 4.220333 40 H 4.692925 8.503454 2.160548 9.962308 5.997872 41 H 5.606988 9.411277 2.142773 9.805375 5.342045 42 H 1.080417 6.904640 4.870619 8.178525 3.147410 43 H 7.598902 1.079762 9.802710 2.944436 8.502112 44 H 3.131663 8.541817 5.902453 8.587406 1.080221 45 H 9.148717 2.750417 11.338871 2.161119 9.630536 46 H 7.193496 4.020113 8.789927 2.144556 6.896697 47 H 10.856449 5.083087 13.175909 3.404638 10.961732 48 H 9.290767 5.885384 11.076374 3.404059 8.677821 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138673 8.075136 7.516939 8.387213 33 H 5.718880 4.781721 6.787728 6.016456 6.916971 34 H 6.978583 6.316736 8.182727 7.624230 8.468824 35 H 6.199243 4.730649 7.145892 5.910371 7.024102 36 H 7.666257 6.397421 8.729709 7.633908 8.718034 37 H 6.498520 5.637207 7.608774 6.883626 7.779309 38 H 6.920281 5.145055 7.755592 6.216090 7.451816 39 H 8.770529 6.954173 9.648421 8.025169 9.319330 40 H 11.140757 10.190217 12.368408 11.516043 12.542564 41 H 11.187064 9.438291 12.113420 10.512181 11.808702 42 H 9.231411 8.412805 10.340146 9.614034 10.515571 43 H 2.935188 4.300483 4.264964 5.302326 5.289533 44 H 9.786381 8.143470 10.491210 8.971912 10.120378 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229782 3.324490 0.000000 34 H 9.832292 2.600316 1.779572 0.000000 35 H 8.272755 3.058828 4.255711 4.717504 0.000000 36 H 10.003921 2.497820 4.736509 4.539454 1.776682 37 H 9.097597 2.479703 4.891963 4.857301 1.774825 38 H 8.616325 4.034446 2.553443 3.474545 3.463092 39 H 10.468865 4.281074 4.507417 4.623641 3.497843 40 H 13.900836 4.514712 6.141012 4.682638 6.493135 41 H 12.953347 5.773581 6.576041 6.170924 5.545563 42 H 11.793772 4.750621 3.640965 2.545053 6.731813 43 H 6.630677 5.161702 4.657638 5.256087 5.930995 44 H 11.101099 6.907143 4.770759 5.186336 7.115287 45 H 4.585070 6.837370 5.980137 7.034205 6.637975 46 H 4.601958 5.569608 4.236608 5.782520 3.917358 47 H 2.672987 8.953389 7.704750 9.042226 8.149804 48 H 2.675109 8.045874 6.467072 8.129049 6.150880 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805640 0.000000 39 H 3.106216 4.656190 2.418277 0.000000 40 H 5.015882 6.213975 6.027253 4.947688 0.000000 41 H 4.496406 6.265189 4.757432 2.498573 4.295687 42 H 6.249210 7.040901 4.525807 5.268882 4.283347 43 H 6.834165 5.632792 6.630871 8.308566 9.340940 44 H 7.179355 8.307597 3.721490 4.599618 6.795807 45 H 7.954350 6.669006 7.476456 9.284426 11.194581 46 H 5.593530 5.068710 4.187166 5.924889 9.419220 47 H 9.702689 8.500476 8.802344 10.710323 13.280695 48 H 7.897256 7.324902 6.270228 7.989306 11.843345 41 42 43 44 45 41 H 0.000000 42 H 6.057167 0.000000 43 H 10.454121 7.573231 0.000000 44 H 5.576974 4.162660 9.346186 0.000000 45 H 11.632320 9.326058 2.300782 10.309563 0.000000 46 H 8.412659 7.795621 4.762611 7.313121 4.292191 47 H 13.167660 11.193208 4.724823 11.460990 2.458078 48 H 10.446770 9.977206 6.318514 8.879867 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832808 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0771629527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0349794460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.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 -0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 498. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2606 2154. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000001474 -0.000000886 2 9 0.000000011 -0.000000995 -0.000000423 3 9 -0.000000008 0.000000746 -0.000000372 4 8 0.000000021 0.000000644 0.000000175 5 7 -0.000000060 -0.000000503 0.000001202 6 7 -0.000000006 -0.000000151 -0.000000460 7 7 0.000000047 0.000000278 0.000001520 8 7 0.000000067 -0.000000446 0.000002005 9 7 0.000000015 0.000000963 0.000000478 10 6 0.000000018 0.000000062 -0.000000084 11 6 -0.000000003 -0.000000161 -0.000000736 12 6 0.000000083 -0.000000551 0.000000518 13 6 0.000000005 0.000000291 -0.000000121 14 6 0.000000013 0.000000477 -0.000001331 15 6 0.000000059 -0.000000491 -0.000000800 16 6 0.000000004 -0.000000269 -0.000000265 17 6 -0.000000044 0.000000907 -0.000000103 18 6 -0.000000009 -0.000000619 -0.000000576 19 6 -0.000000001 -0.000000144 -0.000000395 20 6 -0.000000015 0.000001133 -0.000000113 21 6 -0.000000050 -0.000000655 0.000001488 22 6 0.000000034 -0.000001287 -0.000000686 23 6 -0.000000022 0.000000584 -0.000000314 24 6 -0.000000012 -0.000000270 -0.000000328 25 6 -0.000000065 0.000000280 0.000002124 26 6 0.000000083 -0.000000717 -0.000000423 27 6 0.000000019 0.000000478 -0.000000015 28 6 0.000000029 -0.000000319 -0.000000277 29 6 0.000000047 0.000000722 0.000000254 30 6 0.000000026 0.000000359 0.000000090 31 6 -0.000000197 0.000000555 0.000000425 32 1 -0.000000011 -0.000000580 -0.000001058 33 1 0.000000025 -0.000000586 0.000000673 34 1 0.000000000 -0.000001117 0.000000317 35 1 -0.000000020 0.000000909 -0.000001132 36 1 -0.000000020 0.000000711 -0.000001398 37 1 -0.000000000 0.000000307 -0.000001866 38 1 -0.000000050 0.000000744 0.000000696 39 1 -0.000000018 0.000001367 0.000000094 40 1 0.000000012 -0.000000558 -0.000000534 41 1 -0.000000039 0.000001681 -0.000000031 42 1 0.000000016 -0.000001247 0.000001240 43 1 0.000000052 -0.000001760 -0.000000693 44 1 0.000000001 0.000000618 0.000002499 45 1 0.000000028 -0.000001241 -0.000000647 46 1 -0.000000016 0.000000720 0.000000076 47 1 -0.000000010 -0.000000680 -0.000000281 48 1 -0.000000039 0.000001285 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002499 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000046 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 64 85 88 138 DE= -7.32D-11 DEPred=-2.66D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00231 0.00236 0.00297 0.00456 0.00477 Eigenvalues --- 0.00588 0.01057 0.01205 0.01519 0.01616 Eigenvalues --- 0.01737 0.01834 0.01940 0.01991 0.02102 Eigenvalues --- 0.02147 0.02159 0.02173 0.02181 0.02192 Eigenvalues --- 0.02212 0.02213 0.02221 0.02243 0.02273 Eigenvalues --- 0.02280 0.02284 0.02349 0.02400 0.02472 Eigenvalues --- 0.02521 0.02986 0.03365 0.03891 0.04781 Eigenvalues --- 0.04883 0.05096 0.05342 0.05600 0.05686 Eigenvalues --- 0.05712 0.05807 0.06466 0.06770 0.07869 Eigenvalues --- 0.08079 0.08288 0.09222 0.09382 0.12240 Eigenvalues --- 0.13403 0.14251 0.15265 0.15654 0.15699 Eigenvalues --- 0.15914 0.15964 0.15981 0.15990 0.16004 Eigenvalues --- 0.16018 0.16048 0.16100 0.16521 0.16797 Eigenvalues --- 0.17572 0.19106 0.20368 0.21539 0.21921 Eigenvalues --- 0.22464 0.22735 0.22765 0.23398 0.23806 Eigenvalues --- 0.24157 0.24271 0.24547 0.24888 0.25251 Eigenvalues --- 0.25551 0.25903 0.26440 0.27026 0.27224 Eigenvalues --- 0.28431 0.28829 0.29764 0.31393 0.31405 Eigenvalues --- 0.32416 0.33074 0.33931 0.34148 0.34367 Eigenvalues --- 0.34531 0.34605 0.34811 0.34849 0.35273 Eigenvalues --- 0.35417 0.35478 0.35527 0.35544 0.35642 Eigenvalues --- 0.35677 0.35830 0.36092 0.36285 0.36636 Eigenvalues --- 0.37078 0.38528 0.41543 0.42251 0.42449 Eigenvalues --- 0.43034 0.43893 0.44147 0.45975 0.46272 Eigenvalues --- 0.46796 0.46968 0.47480 0.47689 0.47887 Eigenvalues --- 0.48780 0.49406 0.49715 0.50374 0.51611 Eigenvalues --- 0.52802 0.53512 0.55305 0.56285 0.60979 Eigenvalues --- 0.62941 0.65689 1.27493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.55238319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31045926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 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0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.693118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719746 2.594764 2 9 0 -3.548500 -0.954816 1.778538 3 9 0 -6.994540 -0.945052 -1.382974 4 8 0 -0.814692 0.222559 -1.278040 5 7 0 -2.097926 2.014386 0.698556 6 7 0 1.549805 -1.063099 0.252818 7 7 0 -1.832659 2.723058 -0.422947 8 7 0 -3.638097 3.568454 0.633360 9 7 0 8.612128 1.019763 -1.665155 10 6 0 -1.509660 -0.228799 -0.144032 11 6 0 -0.881550 -1.592064 0.276931 12 6 0 -1.347318 0.810979 0.992377 13 6 0 -2.997373 -0.431842 -0.467391 14 6 0 -0.813243 -2.562928 -0.906227 15 6 0 0.483068 -1.423754 0.893567 16 6 0 -3.942578 -0.781189 0.494767 17 6 0 -3.470309 -0.266434 -1.769008 18 6 0 2.649737 -0.992372 1.080793 19 6 0 -5.287167 -0.959069 0.221199 20 6 0 -4.810824 -0.435687 -2.096697 21 6 0 -3.181623 2.524976 1.303386 22 6 0 2.404307 -1.311118 2.387665 23 6 0 -5.698481 -0.778895 -1.090259 24 6 0 3.943150 -0.575763 0.505419 25 6 0 -2.782824 3.642497 -0.414618 26 6 0 5.141581 -0.714015 1.215381 27 6 0 3.975143 -0.026183 -0.781507 28 6 0 6.343817 -0.303513 0.662315 29 6 0 5.172777 0.385709 -1.344601 30 6 0 6.363270 0.250417 -0.622591 31 6 0 7.607135 0.675882 -1.200117 32 1 0 -1.539519 -2.010877 1.044100 33 1 0 -0.290305 1.069766 1.080915 34 1 0 -1.705001 0.422728 1.945123 35 1 0 -0.146077 -2.170524 -1.674219 36 1 0 -1.805664 -2.709224 -1.339297 37 1 0 -0.434494 -3.531969 -0.572725 38 1 0 -0.993016 1.173754 -1.371728 39 1 0 -2.753567 -0.004815 -2.537707 40 1 0 -5.985371 -1.226380 1.003880 41 1 0 -5.166842 -0.304952 -3.111203 42 1 0 -3.589755 2.111666 2.214376 43 1 0 3.087511 -1.316076 3.223784 44 1 0 -2.853449 4.391684 -1.189608 45 1 0 5.144383 -1.157995 2.204971 46 1 0 3.046674 0.073415 -1.331432 47 1 0 7.268798 -0.414951 1.216589 48 1 0 5.191278 0.813225 -2.340720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441148 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606270 4.266449 6.290060 0.000000 5 N 5.064281 3.476591 6.088339 2.960450 0.000000 6 N 2.560557 5.322806 8.700321 3.096334 4.793280 7 N 5.959229 4.617077 6.404818 2.831950 1.352905 8 N 7.145825 4.666843 5.975203 4.777037 2.188951 9 N 9.352720 12.792140 15.732393 9.468385 11.012795 10 C 3.850655 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126265 6.367304 2.390662 3.829337 12 C 3.656321 2.929383 6.373151 2.405145 1.448424 13 C 5.007419 2.370958 4.132677 2.418572 2.855253 14 C 3.925548 4.156394 6.407280 2.810193 5.017722 15 C 1.747182 4.154108 7.831118 3.018344 4.303529 16 C 5.225523 1.354072 3.587092 3.732832 3.355519 17 C 6.241880 3.614563 3.609674 2.744534 3.629662 18 C 2.536185 6.237499 9.954118 4.363762 5.632673 19 C 6.530949 2.334156 2.342795 4.862818 4.386407 20 C 7.387514 4.108576 2.353183 4.131896 4.601751 21 C 5.927793 3.531192 5.813428 4.191330 1.341984 22 C 1.717087 5.994489 10.133610 5.113855 5.846552 23 C 7.486023 3.589340 1.339051 4.988945 4.895537 24 C 3.984184 7.608504 11.105650 5.143452 6.575772 25 C 7.091336 5.150871 6.302529 4.039186 2.087819 26 C 4.712210 8.711638 12.413310 6.524684 7.753821 27 C 4.967131 8.001337 11.024520 4.821922 6.575460 28 C 6.085795 9.976376 13.509498 7.435454 8.754255 29 C 6.286277 9.360111 12.239935 5.990061 7.725944 30 C 6.763711 10.269430 13.432737 7.207879 8.743504 31 C 8.195600 11.661036 14.692508 8.434378 9.979216 32 H 2.780060 2.385512 6.064975 3.302415 4.078475 33 H 3.339794 3.898903 7.421388 2.560745 2.075090 34 H 3.322138 2.307350 6.397365 3.349851 2.059538 35 H 4.385133 4.997594 6.963336 2.516117 5.191651 36 H 4.794221 3.979487 5.480752 3.095340 5.152742 37 H 3.836519 4.676236 7.098087 3.839075 5.928339 38 H 5.209761 4.580991 6.364570 0.972290 2.492702 39 H 6.446273 4.490477 4.494809 2.323295 3.870456 40 H 6.937741 2.571416 2.606653 5.834596 5.070307 41 H 8.340402 5.191427 2.595570 4.751838 5.414041 42 H 5.801137 3.097574 5.820396 4.844242 2.129021 43 H 2.454608 6.801168 11.090880 6.153130 6.660143 44 H 8.040646 6.154514 6.757720 4.641762 3.128502 45 H 4.447792 8.705707 12.659863 7.039024 8.048871 46 H 4.889543 7.363796 10.092864 3.864614 5.861324 47 H 6.789965 10.845330 14.507982 8.483655 9.690488 48 H 7.106665 9.822320 12.349209 6.127792 7.988271 6 7 8 9 10 6 N 0.000000 7 N 5.121787 0.000000 8 N 6.964942 2.256122 0.000000 9 N 7.608767 10.655415 12.721910 0.000000 10 C 3.195915 2.982547 4.421958 10.311319 0.000000 11 C 2.488347 4.473781 5.861446 10.036097 1.558918 12 C 3.528801 2.427909 3.602809 10.310025 1.548845 13 C 4.646936 3.363321 4.198160 11.761050 1.535929 14 C 3.029335 5.405036 6.924159 10.111838 2.552272 15 C 1.295592 4.928676 6.478722 8.865633 2.544699 16 C 5.504933 4.192100 4.362489 12.865820 2.575323 17 C 5.470283 3.664811 4.528343 12.151147 2.546784 18 C 1.378549 6.013113 7.780629 6.865786 4.402706 19 C 6.837837 5.089854 4.836091 14.165610 3.864744 20 C 6.809660 4.652803 4.986146 13.508523 3.841014 21 C 6.030289 2.199810 1.321419 12.254406 3.531821 22 C 2.312848 6.490455 7.962315 7.771447 4.785399 23 C 7.377146 5.258666 5.110332 14.434653 4.329455 24 C 2.455485 6.715955 8.640961 5.390403 5.502300 25 C 6.431157 1.322215 1.354708 11.759570 4.084250 26 C 3.734869 7.945918 9.785757 4.831994 6.806060 27 C 2.833247 6.435640 8.537253 4.834921 5.525441 28 C 4.871058 8.785937 10.706614 3.509047 7.895117 29 C 4.216245 7.442364 9.574639 3.511967 6.817181 30 C 5.065680 8.563123 10.611981 2.595417 7.902006 31 C 6.467327 9.690441 11.755163 1.159536 9.222240 32 H 3.326910 4.964705 5.975087 10.935299 2.142043 33 H 2.936131 2.715480 4.201364 9.316475 2.161850 34 H 3.957946 3.303872 3.918313 10.946858 2.197092 35 H 2.795689 5.325165 7.103167 9.321167 2.823317 36 H 4.062478 5.509094 6.830697 11.069865 2.769257 37 H 3.273268 6.411135 7.882494 10.185923 3.500098 38 H 3.756141 2.001382 4.092850 9.610859 1.934247 39 H 5.236984 3.572334 4.858632 11.445092 2.706872 40 H 7.574274 5.905837 5.351393 15.008526 4.727035 41 H 7.550150 5.245221 5.600187 13.917828 4.710083 42 H 6.351529 3.227485 2.150390 12.850251 3.920034 43 H 3.354874 7.336302 8.706477 7.738169 5.801581 44 H 7.157087 2.100975 2.148626 11.960579 4.924212 45 H 4.091564 8.405215 10.096595 5.634338 7.117409 46 H 2.458074 5.626175 7.794990 5.655194 4.718202 47 H 5.835738 9.765844 11.626179 3.488178 8.885227 48 H 4.848438 7.527350 9.715673 3.493031 7.128381 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082941 0.000000 15 C 1.506901 2.890347 3.866467 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863951 4.489797 17 C 3.555958 3.645978 1.394717 3.616390 4.904884 18 C 3.670941 4.385925 5.882255 4.290353 2.217115 19 C 4.451208 4.387505 2.448527 4.884613 5.827832 20 C 4.733974 4.805459 2.437880 4.682203 6.159809 21 C 4.826382 2.529662 3.451430 6.031449 5.402812 22 C 3.915480 4.530432 6.172732 4.771728 2.436427 23 C 5.072798 5.079144 2.793635 5.204055 6.524029 24 C 4.935869 5.490832 7.009845 5.344609 3.583562 25 C 5.611927 3.472436 4.080325 6.529030 6.168006 26 C 6.158715 6.669419 8.315883 6.586322 4.723245 27 C 5.211501 5.672398 6.991367 5.420265 4.117483 28 C 7.349477 7.778469 9.410129 7.667385 5.971331 29 C 6.572354 6.939306 8.257678 6.687232 5.502447 30 C 7.529362 7.897817 9.386757 7.713476 6.299076 31 C 8.909715 9.219952 10.687354 9.026574 7.716496 32 H 1.094018 2.828867 2.627413 2.153140 2.111452 33 H 2.842763 1.091827 3.461256 4.173567 2.617412 34 H 2.742321 1.089221 2.867183 4.223691 3.050067 35 H 2.163913 4.176490 3.550962 1.090368 2.747182 36 H 2.171227 4.247189 2.714196 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726995 38 H 3.221840 2.417876 2.722720 3.769854 3.749324 39 H 3.734434 3.886457 2.127910 3.601462 4.925732 40 H 5.168285 5.065817 3.424042 5.673250 6.472389 41 H 5.612472 5.716068 3.422344 5.377192 7.015082 42 H 4.980531 2.865937 3.743291 6.268892 5.552623 43 H 4.951117 5.401041 7.171643 5.816143 3.496374 44 H 6.468722 4.455439 4.879417 7.253232 7.020775 45 H 6.341736 6.891257 8.599826 6.866345 4.849563 46 H 4.559780 5.025062 6.126365 4.693620 3.710015 47 H 8.288349 8.705781 10.403381 8.627835 6.867908 48 H 7.036814 7.339126 8.491970 7.036366 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621680 6.789942 0.000000 19 C 1.383619 2.782381 7.983386 0.000000 20 C 2.754798 1.390326 8.128119 2.423525 0.000000 21 C 3.487641 4.161119 6.813666 4.212245 4.793786 22 C 6.644309 7.271892 1.367388 7.998518 8.540141 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888411 7.760675 1.475648 9.242644 9.133602 25 C 4.662726 4.193656 7.295957 5.277349 4.855282 26 C 9.112944 9.125325 2.510953 10.478895 10.492745 27 C 8.055385 7.514495 2.481610 9.363017 8.893292 28 C 10.298843 10.110874 3.780989 11.657792 11.491546 29 C 9.372014 8.678039 3.761301 10.661642 10.045528 30 C 10.417448 9.913662 4.270407 11.743404 11.291772 31 C 11.763995 11.131998 5.706262 13.075023 12.499806 32 H 2.754740 3.832050 4.311445 3.978484 4.800757 33 H 4.136267 4.474363 3.591137 5.461128 5.727015 34 H 2.925697 4.169656 4.659755 4.208705 5.169074 35 H 4.587829 3.832109 4.098135 5.611687 4.994798 36 H 3.412845 2.987125 5.353038 4.197506 3.843645 37 H 4.583992 4.616382 4.323905 5.549645 5.573303 38 H 4.000690 2.892914 4.896592 5.052334 4.206131 39 H 3.348493 1.083080 6.577576 3.865397 2.147661 40 H 2.151835 3.864704 8.638620 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383806 4.640795 7.060547 4.035266 5.154160 43 H 7.560145 8.308714 2.211072 8.903831 9.563802 44 H 5.548147 4.734373 8.026696 6.045157 5.287499 45 H 9.254169 9.528920 2.741252 10.620365 10.868865 46 H 7.274270 6.540492 2.666888 8.539883 7.911074 47 H 11.240557 11.147389 4.656993 12.607106 12.525796 48 H 9.695848 8.747320 4.628862 10.931709 10.082726 21 22 23 24 25 21 C 0.000000 22 C 6.862499 0.000000 23 C 4.793712 8.833709 0.000000 24 C 7.811129 2.540008 9.774892 0.000000 25 C 2.087925 7.700482 5.339125 7.992429 0.000000 26 C 8.931659 3.037014 11.082741 1.399785 9.188705 27 C 7.878737 3.763275 9.707776 1.399728 7.698308 28 C 9.957175 4.417220 12.178442 2.421144 10.001318 29 C 9.021325 4.947066 10.936419 2.420534 8.646568 30 C 9.999400 5.212813 12.114621 2.794988 9.757074 31 C 11.228713 6.624935 13.385361 4.230869 10.833701 32 H 4.830910 4.224760 4.834278 5.692924 5.969448 33 H 3.244511 3.825852 6.113912 4.578330 3.881780 34 H 2.647959 4.482017 5.158036 5.913657 4.134851 35 H 6.334696 4.872570 5.753854 4.900598 6.506169 36 H 6.022780 5.793859 4.352266 6.403397 6.492629 37 H 6.910360 4.664213 5.962954 5.391226 7.550670 38 H 3.711069 5.643530 5.102300 5.563293 3.195961 39 H 4.619206 7.250475 3.371472 7.377847 4.220337 40 H 4.692907 8.503454 2.160548 9.962294 5.997867 41 H 5.606976 9.411282 2.142773 9.805368 5.342047 42 H 1.080417 6.904655 4.870594 8.178476 3.147411 43 H 7.598925 1.079762 9.802714 2.944434 8.502132 44 H 3.131663 8.541829 5.902455 8.587340 1.080221 45 H 9.148744 2.750425 11.338870 2.161119 9.630555 46 H 7.193337 4.020106 8.789900 2.144556 6.896517 47 H 10.856427 5.083090 13.175900 3.404638 10.961698 48 H 9.290590 5.885377 11.076342 3.404059 8.677612 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138676 8.075136 7.516943 8.387215 33 H 5.718859 4.781608 6.787687 6.016339 6.916887 34 H 6.978567 6.316650 8.182694 7.624139 8.468757 35 H 6.199237 4.730707 7.145897 5.910430 7.024135 36 H 7.666254 6.397466 8.729715 7.633956 8.718063 37 H 6.498523 5.637289 7.608794 6.883712 7.779365 38 H 6.920266 5.144980 7.755564 6.216008 7.451759 39 H 8.770519 6.954153 9.648407 8.025145 9.319310 40 H 11.140750 10.190187 12.368396 11.516009 12.542538 41 H 11.187057 9.438278 12.113410 10.512165 11.808688 42 H 9.231398 8.412693 10.340108 9.613908 10.515482 43 H 2.935194 4.300474 4.264966 5.302316 5.289527 44 H 9.786350 8.143327 10.491149 8.971743 10.120253 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229691 3.324492 0.000000 34 H 9.832217 2.600319 1.779572 0.000000 35 H 8.272793 3.058827 4.255707 4.717502 0.000000 36 H 10.003954 2.497820 4.736508 4.539457 1.776682 37 H 9.097660 2.479702 4.891961 4.857301 1.774825 38 H 8.616260 4.034447 2.553444 3.474545 3.463091 39 H 10.468842 4.281068 4.507417 4.623640 3.497844 40 H 13.900806 4.514715 6.141009 4.682634 6.493148 41 H 12.953331 5.773577 6.576041 6.170923 5.545571 42 H 11.793668 4.750618 3.640970 2.545056 6.731808 43 H 6.630671 5.161703 4.657657 5.256100 5.930987 44 H 11.100951 6.907145 4.770757 5.186336 7.115285 45 H 4.585071 6.837365 5.980155 7.034221 6.637943 46 H 4.601958 5.569613 4.236457 5.782408 3.917451 47 H 2.672986 8.953389 7.704728 9.042208 8.149796 48 H 2.675109 8.045880 6.466928 8.128936 6.150962 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967236 4.805640 0.000000 39 H 3.106209 4.656186 2.418278 0.000000 40 H 5.015900 6.213988 6.027251 4.947688 0.000000 41 H 4.496408 6.265191 4.757433 2.498574 4.295687 42 H 6.249204 7.040896 4.525801 5.268870 4.283319 43 H 6.834159 5.632777 6.630889 8.308573 9.340942 44 H 7.179356 8.307597 3.721486 4.599625 6.795805 45 H 7.954326 6.668974 7.476463 9.284419 11.194584 46 H 5.593597 5.068823 4.187059 5.924865 9.419182 47 H 9.702685 8.500480 8.802326 10.710311 13.280687 48 H 7.897321 7.325013 6.270121 7.989277 11.843302 41 42 43 44 45 41 H 0.000000 42 H 6.057148 0.000000 43 H 10.454127 7.573256 0.000000 44 H 5.576980 4.162660 9.346206 0.000000 45 H 11.632315 9.326089 2.300802 10.309579 0.000000 46 H 8.412645 7.795474 4.762599 7.312935 4.292191 47 H 13.167651 11.193192 4.724830 11.460952 2.458079 48 H 10.446751 9.977043 6.318502 8.879643 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832795 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0790008345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0368172776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000004 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2778 2497. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000067 -0.000001460 -0.000000862 2 9 0.000000055 -0.000000985 -0.000000356 3 9 0.000000023 0.000000732 -0.000000359 4 8 0.000000049 0.000000595 0.000000300 5 7 -0.000000018 -0.000000423 0.000001079 6 7 0.000000032 -0.000000152 -0.000000622 7 7 0.000000100 0.000000306 0.000001750 8 7 0.000000080 -0.000000179 0.000002239 9 7 -0.000000035 0.000000872 0.000000493 10 6 0.000000019 0.000000127 -0.000000130 11 6 0.000000073 -0.000000181 -0.000000927 12 6 0.000000103 -0.000000562 0.000000587 13 6 -0.000000018 0.000000191 -0.000000140 14 6 -0.000000024 0.000000527 -0.000001328 15 6 -0.000000062 -0.000000375 -0.000000647 16 6 0.000000027 -0.000000288 -0.000000408 17 6 -0.000000044 0.000000971 -0.000000041 18 6 0.000000080 -0.000000700 -0.000000526 19 6 -0.000000024 -0.000000149 -0.000000412 20 6 0.000000023 0.000001133 -0.000000113 21 6 -0.000000041 -0.000000692 0.000001320 22 6 -0.000000050 -0.000001218 -0.000000696 23 6 -0.000000076 0.000000577 -0.000000323 24 6 0.000000020 -0.000000286 -0.000000286 25 6 -0.000000137 -0.000000065 0.000001970 26 6 -0.000000024 -0.000000657 -0.000000392 27 6 -0.000000000 0.000000417 0.000000000 28 6 -0.000000003 -0.000000356 -0.000000231 29 6 0.000000011 0.000000730 0.000000209 30 6 -0.000000006 0.000000345 0.000000059 31 6 -0.000000051 0.000000667 0.000000399 32 1 -0.000000028 -0.000000568 -0.000000993 33 1 0.000000014 -0.000000613 0.000000667 34 1 0.000000014 -0.000001084 0.000000280 35 1 -0.000000020 0.000000896 -0.000001154 36 1 0.000000002 0.000000719 -0.000001398 37 1 0.000000011 0.000000286 -0.000001881 38 1 -0.000000016 0.000000749 0.000000741 39 1 -0.000000122 0.000001354 0.000000093 40 1 0.000000002 -0.000000590 -0.000000539 41 1 -0.000000037 0.000001686 -0.000000049 42 1 0.000000020 -0.000001260 0.000001218 43 1 0.000000037 -0.000001785 -0.000000702 44 1 -0.000000028 0.000000662 0.000002503 45 1 0.000000034 -0.000001188 -0.000000623 46 1 -0.000000024 0.000000700 0.000000033 47 1 0.000000027 -0.000000653 -0.000000227 48 1 -0.000000033 0.000001228 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002503 RMS 0.000000701 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 0.000000051 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 64 85 88 139 DE= 1.41D-11 DEPred=-2.69D-11 R=-5.23D-01 Trust test=-5.23D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00235 0.00262 0.00307 0.00463 0.00474 Eigenvalues --- 0.00588 0.01060 0.01200 0.01520 0.01616 Eigenvalues --- 0.01739 0.01834 0.01939 0.01990 0.02102 Eigenvalues --- 0.02147 0.02159 0.02172 0.02181 0.02192 Eigenvalues --- 0.02212 0.02213 0.02222 0.02243 0.02273 Eigenvalues --- 0.02280 0.02285 0.02350 0.02404 0.02473 Eigenvalues --- 0.02521 0.02985 0.03360 0.03892 0.04782 Eigenvalues --- 0.04886 0.05098 0.05347 0.05599 0.05686 Eigenvalues --- 0.05718 0.05814 0.06464 0.06774 0.07873 Eigenvalues --- 0.08076 0.08286 0.09222 0.09395 0.12230 Eigenvalues --- 0.13364 0.14231 0.15263 0.15654 0.15695 Eigenvalues --- 0.15914 0.15964 0.15981 0.15990 0.16004 Eigenvalues --- 0.16018 0.16048 0.16102 0.16517 0.16791 Eigenvalues --- 0.17567 0.19088 0.20380 0.21519 0.21920 Eigenvalues --- 0.22468 0.22747 0.22763 0.23408 0.23806 Eigenvalues --- 0.24157 0.24265 0.24547 0.24888 0.25250 Eigenvalues --- 0.25556 0.25902 0.26438 0.27012 0.27219 Eigenvalues --- 0.28420 0.28871 0.29772 0.31396 0.31405 Eigenvalues --- 0.32409 0.33069 0.33929 0.34136 0.34371 Eigenvalues --- 0.34533 0.34605 0.34812 0.34853 0.35265 Eigenvalues --- 0.35416 0.35479 0.35529 0.35546 0.35643 Eigenvalues --- 0.35676 0.35832 0.36080 0.36290 0.36561 Eigenvalues --- 0.37082 0.38500 0.41585 0.42242 0.42441 Eigenvalues --- 0.43034 0.43870 0.44145 0.45962 0.46272 Eigenvalues --- 0.46796 0.46892 0.47478 0.47668 0.47884 Eigenvalues --- 0.48728 0.49299 0.49684 0.50302 0.51559 Eigenvalues --- 0.52792 0.53503 0.55294 0.56278 0.60965 Eigenvalues --- 0.62860 0.65646 1.27489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.88314021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34785194D-03 Quartic linear search produced a step of -0.66157. Iteration 1 RMS(Cart)= 0.00004389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 -0.00000 0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 -0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 0.00000 -0.00000 0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 -0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 0.00000 -0.00000 1.87907 A24 1.89662 0.00000 -0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 0.00000 1.94773 A26 1.90866 0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 -0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 -0.00000 -0.00000 -0.00000 2.07106 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 0.00000 -0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 -0.00000 0.00000 -0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 -0.00000 0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 -0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 -0.00000 0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 0.00000 2.08217 A65 2.07777 0.00000 -0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 0.00000 2.12321 A68 2.15511 -0.00000 -0.00000 0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A72 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 -0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 -0.00000 -0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 -0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 -0.00000 -0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 0.00000 -0.00000 0.00000 -0.00000 2.09483 A82 2.09284 -0.00000 -0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 -0.00000 0.00000 2.09552 A84 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 A85 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D2 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D3 -0.00598 -0.00000 -0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 0.00000 0.00000 -0.00000 0.00000 3.12240 D5 -2.82730 0.00000 -0.00000 0.00000 -0.00000 -2.82730 D6 -0.74197 -0.00000 -0.00000 0.00000 -0.00000 -0.74198 D7 1.37385 0.00000 -0.00000 0.00000 -0.00000 1.37385 D8 3.03543 -0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 -0.00000 -0.00000 -0.00000 -0.00000 0.01182 D10 -1.03352 -0.00000 0.00000 -0.00000 0.00000 -1.03352 D11 1.04953 -0.00000 0.00000 -0.00000 0.00000 1.04953 D12 3.11568 -0.00000 0.00000 -0.00000 0.00000 3.11568 D13 1.96259 -0.00000 0.00001 -0.00000 0.00000 1.96260 D14 -2.23755 0.00000 0.00001 -0.00000 0.00000 -2.23754 D15 -0.17140 0.00000 0.00001 -0.00000 0.00000 -0.17139 D16 -0.01814 -0.00000 -0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.02636 -0.00000 -0.00000 -0.00000 -0.00000 -3.02637 D19 0.11947 -0.00000 -0.00000 -0.00000 -0.00000 0.11947 D20 -0.00572 -0.00000 -0.00000 -0.00000 -0.00000 -0.00572 D21 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D22 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D23 -3.12672 -0.00000 -0.00000 0.00000 -0.00000 -3.12672 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 0.00000 0.00000 0.00000 0.00000 0.01559 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00833 -0.00000 -0.00000 -0.00000 -0.00000 -0.00833 D29 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D30 -0.90220 -0.00000 -0.00000 -0.00000 -0.00001 -0.90220 D31 1.26400 -0.00000 -0.00000 -0.00000 -0.00001 1.26400 D32 -2.97265 -0.00000 -0.00000 -0.00000 -0.00001 -2.97265 D33 -2.97259 -0.00000 -0.00000 -0.00000 -0.00000 -2.97260 D34 -0.80639 -0.00000 -0.00000 -0.00000 -0.00001 -0.80640 D35 1.24014 -0.00000 -0.00000 -0.00000 -0.00001 1.24014 D36 1.19359 0.00000 -0.00000 -0.00000 -0.00000 1.19358 D37 -2.92340 0.00000 -0.00000 -0.00000 -0.00001 -2.92340 D38 -0.87686 -0.00000 -0.00000 -0.00000 -0.00001 -0.87687 D39 1.23723 0.00000 0.00000 -0.00000 0.00000 1.23723 D40 -0.84653 0.00000 0.00000 -0.00000 0.00000 -0.84653 D41 -2.95256 0.00000 0.00000 -0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 -0.00000 -0.00000 -2.99179 D43 1.20763 -0.00000 0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 0.00000 0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 -0.00000 0.00000 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0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D86 -3.12280 -0.00000 -0.00000 0.00000 -0.00000 -3.12280 D87 3.13061 0.00000 0.00001 -0.00000 0.00000 3.13062 D88 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D89 -2.93450 -0.00000 -0.00003 -0.00000 -0.00003 -2.93453 D90 0.20898 -0.00000 -0.00003 0.00000 -0.00003 0.20895 D91 0.22285 -0.00000 -0.00003 0.00000 -0.00003 0.22282 D92 -2.91686 -0.00000 -0.00004 0.00000 -0.00003 -2.91689 D93 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D94 0.00085 0.00000 -0.00000 0.00000 -0.00000 0.00085 D95 -0.00203 0.00000 -0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 -0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 -0.00000 0.00000 -0.00000 0.02638 D103 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 -0.00000 -0.00000 -0.00000 -3.11710 D105 3.13141 0.00000 0.00000 -0.00000 0.00000 3.13141 D106 -0.00903 0.00000 0.00000 -0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 -0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 0.00000 0.00000 -0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 -0.00000 0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.751991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719691 2.594769 2 9 0 -3.548506 -0.954846 1.778525 3 9 0 -6.994530 -0.945080 -1.383005 4 8 0 -0.814692 0.222595 -1.278022 5 7 0 -2.097958 2.014387 0.698585 6 7 0 1.549814 -1.063089 0.252814 7 7 0 -1.832692 2.723074 -0.422909 8 7 0 -3.638141 3.568444 0.633401 9 7 0 8.612157 1.019675 -1.665185 10 6 0 -1.509664 -0.228783 -0.144024 11 6 0 -0.881543 -1.592046 0.276927 12 6 0 -1.347339 0.810985 0.992397 13 6 0 -2.997373 -0.431836 -0.467395 14 6 0 -0.813226 -2.562897 -0.906241 15 6 0 0.483073 -1.423729 0.893566 16 6 0 -3.942580 -0.781207 0.494754 17 6 0 -3.470304 -0.266416 -1.769011 18 6 0 2.649743 -0.992352 1.080793 19 6 0 -5.287165 -0.959099 0.221177 20 6 0 -4.810816 -0.435681 -2.096710 21 6 0 -3.181662 2.524961 1.303416 22 6 0 2.404306 -1.311072 2.387670 23 6 0 -5.698475 -0.778912 -1.090282 24 6 0 3.943161 -0.575762 0.505415 25 6 0 -2.782865 3.642505 -0.414574 26 6 0 5.141584 -0.713973 1.215397 27 6 0 3.975166 -0.026244 -0.781537 28 6 0 6.343825 -0.303494 0.662325 29 6 0 5.172805 0.385626 -1.344638 30 6 0 6.363290 0.250373 -0.622608 31 6 0 7.607160 0.675813 -1.200141 32 1 0 -1.539509 -2.010872 1.044091 33 1 0 -0.290330 1.069782 1.080946 34 1 0 -1.705025 0.422720 1.945137 35 1 0 -0.146064 -2.170478 -1.674229 36 1 0 -1.805645 -2.709199 -1.339312 37 1 0 -0.434466 -3.531937 -0.572748 38 1 0 -0.993026 1.173789 -1.371701 39 1 0 -2.753562 -0.004779 -2.537703 40 1 0 -5.985370 -1.226429 1.003850 41 1 0 -5.166829 -0.304936 -3.111216 42 1 0 -3.589794 2.111638 2.214400 43 1 0 3.087507 -1.316021 3.223792 44 1 0 -2.853493 4.391700 -1.189555 45 1 0 5.144377 -1.157903 2.205010 46 1 0 3.046703 0.073325 -1.331477 47 1 0 7.268800 -0.414900 1.216616 48 1 0 5.191315 0.813093 -2.340778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606251 4.266449 6.290062 0.000000 5 N 5.064250 3.476594 6.088339 2.960450 0.000000 6 N 2.560557 5.322816 8.700324 3.096342 4.793309 7 N 5.959198 4.617080 6.404819 2.831950 1.352905 8 N 7.145793 4.666851 5.975210 4.777040 2.188951 9 N 9.352721 12.792169 15.732404 9.468406 11.012875 10 C 3.850639 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367303 2.390661 3.829337 12 C 3.656292 2.929384 6.373151 2.405145 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855252 14 C 3.925563 4.156387 6.407273 2.810194 5.017722 15 C 1.747183 4.154110 7.831118 3.018339 4.303531 16 C 5.225516 1.354072 3.587092 3.732832 3.355521 17 C 6.241873 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237510 9.954121 4.363762 5.632692 19 C 6.530945 2.334156 2.342795 4.862819 4.386409 20 C 7.387509 4.108576 2.353183 4.131898 4.601750 21 C 5.927762 3.531199 5.813433 4.191332 1.341984 22 C 1.717087 5.994492 10.133610 5.113843 5.846544 23 C 7.486019 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608521 11.105656 5.143460 6.575812 25 C 7.091304 5.150876 6.302533 4.039187 2.087819 26 C 4.712210 8.711648 12.413314 6.524686 7.753839 27 C 4.967133 8.001367 11.024529 4.821946 6.575543 28 C 6.085795 9.976391 13.509504 7.435461 8.754289 29 C 6.286279 9.360143 12.239946 5.990087 7.726035 30 C 6.763712 10.269455 13.432746 7.207897 8.743570 31 C 8.195602 11.661063 14.692518 8.434398 9.979291 32 H 2.780063 2.385509 6.064978 3.302415 4.078474 33 H 3.339757 3.898903 7.421389 2.560744 2.075090 34 H 3.322112 2.307352 6.397364 3.349850 2.059537 35 H 4.385146 4.997587 6.963325 2.516117 5.191650 36 H 4.794232 3.979475 5.480744 3.095345 5.152741 37 H 3.836545 4.676230 7.098083 3.839075 5.928339 38 H 5.209737 4.580992 6.364572 0.972290 2.492702 39 H 6.446266 4.490478 4.494808 2.323298 3.870453 40 H 6.937739 2.571416 2.606653 5.834597 5.070310 41 H 8.340398 5.191427 2.595570 4.751840 5.414038 42 H 5.801109 3.097582 5.820401 4.844243 2.129021 43 H 2.454607 6.801170 11.090880 6.153115 6.660130 44 H 8.040613 6.154519 6.757724 4.641764 3.128502 45 H 4.447791 8.705708 12.659866 7.039020 8.048861 46 H 4.889546 7.363833 10.092876 3.864649 5.861434 47 H 6.789965 10.845340 14.507987 8.483658 9.690508 48 H 7.106667 9.822359 12.349223 6.127826 7.988387 6 7 8 9 10 6 N 0.000000 7 N 5.121814 0.000000 8 N 6.964971 2.256122 0.000000 9 N 7.608766 10.655500 12.722009 0.000000 10 C 3.195927 2.982546 4.421960 10.311345 0.000000 11 C 2.488347 4.473781 5.861448 10.036095 1.558918 12 C 3.528829 2.427909 3.602809 10.310085 1.548845 13 C 4.646944 3.363320 4.198163 11.761070 1.535929 14 C 3.029321 5.405036 6.924160 10.111808 2.552272 15 C 1.295592 4.928676 6.478725 8.865632 2.544698 16 C 5.504941 4.192102 4.362496 12.865843 2.575323 17 C 5.470288 3.664809 4.528345 12.151159 2.546784 18 C 1.378549 6.013130 7.780649 6.865787 4.402713 19 C 6.837843 5.089856 4.836099 14.165629 3.864744 20 C 6.809663 4.652802 4.986149 13.508533 3.841014 21 C 6.030318 2.199810 1.321419 12.254495 3.531822 22 C 2.312847 6.490443 7.962306 7.771449 4.785394 23 C 7.377150 5.258666 5.110338 14.434666 4.329455 24 C 2.455485 6.715994 8.641005 5.390403 5.502314 25 C 6.431184 1.322215 1.354708 11.759668 4.084251 26 C 3.734871 7.945934 9.785775 4.831994 6.806067 27 C 2.833243 6.435727 8.537346 4.834921 5.525469 28 C 4.871060 8.785970 10.706651 3.509047 7.895129 29 C 4.216242 7.442462 9.574745 3.511966 6.817211 30 C 5.065679 8.563192 10.612059 2.595417 7.902028 31 C 6.467326 9.690520 11.755254 1.159536 9.222265 32 H 3.326909 4.964704 5.975089 10.935296 2.142044 33 H 2.936165 2.715481 4.201363 9.316545 2.161850 34 H 3.957974 3.303872 3.918312 10.946918 2.197092 35 H 2.795676 5.325164 7.103167 9.321137 2.823316 36 H 4.062468 5.509095 6.830699 11.069837 2.769257 37 H 3.273245 6.411135 7.882496 10.185871 3.500098 38 H 3.756156 2.001382 4.092852 9.610901 1.934247 39 H 5.236989 3.572330 4.858632 11.445102 2.706873 40 H 7.574280 5.905840 5.351403 15.008548 4.727035 41 H 7.550152 5.245218 5.600188 13.917832 4.710083 42 H 6.351557 3.227485 2.150390 12.850338 3.920035 43 H 3.354874 7.336284 8.706461 7.738173 5.801573 44 H 7.157113 2.100975 2.148626 11.960681 4.924213 45 H 4.091570 8.405203 10.096581 5.634337 7.117408 46 H 2.458067 5.626292 7.795110 5.655194 4.718240 47 H 5.835740 9.765863 11.626200 3.488179 8.885235 48 H 4.848434 7.527478 9.715811 3.493030 7.128418 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863944 4.489798 17 C 3.555959 3.645978 1.394717 3.616388 4.904883 18 C 3.670941 4.385944 5.882260 4.290346 2.217115 19 C 4.451207 4.387506 2.448527 4.884606 5.827833 20 C 4.733975 4.805458 2.437880 4.682200 6.159809 21 C 4.826384 2.529662 3.451432 6.031449 5.402815 22 C 3.915480 4.530426 6.172730 4.771732 2.436427 23 C 5.072798 5.079144 2.793636 5.204049 6.524030 24 C 4.935869 5.490866 7.009856 5.344594 3.583562 25 C 5.611927 3.472436 4.080326 6.529030 6.168007 26 C 6.158717 6.669435 8.315890 6.586322 4.723247 27 C 5.211497 5.672465 6.991387 5.420227 4.117481 28 C 7.349478 7.778497 9.410139 7.667377 5.971332 29 C 6.572350 6.939377 8.257700 6.687193 5.502446 30 C 7.529361 7.897869 9.386774 7.713451 6.299076 31 C 8.909714 9.220009 10.687373 9.026546 7.716496 32 H 1.094018 2.828865 2.627415 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173570 2.617414 34 H 2.742322 1.089221 2.867183 4.223691 3.050073 35 H 2.163913 4.176491 3.550956 1.090368 2.747183 36 H 2.171226 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769855 3.749320 39 H 3.734437 3.886457 2.127910 3.601464 4.925732 40 H 5.168283 5.065818 3.424042 5.673241 6.472390 41 H 5.612473 5.716067 3.422344 5.377190 7.015081 42 H 4.980533 2.865937 3.743293 6.268892 5.552627 43 H 4.951116 5.401031 7.171638 5.816148 3.496374 44 H 6.468723 4.455439 4.879418 7.253233 7.020775 45 H 6.341742 6.891250 8.599827 6.866362 4.849568 46 H 4.559774 5.025151 6.126392 4.693564 3.710011 47 H 8.288351 8.705798 10.403388 8.627835 6.867910 48 H 7.036808 7.339214 8.491997 7.036314 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789945 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487647 4.161119 6.813687 4.212252 4.793787 22 C 6.644310 7.271888 1.367388 7.998520 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888423 7.760681 1.475648 9.242654 9.133607 25 C 4.662729 4.193655 7.295975 5.277354 4.855282 26 C 9.112952 9.125329 2.510954 10.478902 10.492748 27 C 8.055408 7.514507 2.481610 9.363036 8.893301 28 C 10.298854 10.110880 3.780989 11.657802 11.491551 29 C 9.372038 8.678052 3.761301 10.661662 10.045538 30 C 10.417467 9.913672 4.270407 11.743420 11.291780 31 C 11.764016 11.132009 5.706262 13.075042 12.499815 32 H 2.754741 3.832055 4.311445 3.978485 4.800761 33 H 4.136268 4.474363 3.591159 5.461128 5.727015 34 H 2.925697 4.169655 4.659777 4.208704 5.169073 35 H 4.587820 3.832103 4.098129 5.611677 4.994789 36 H 3.412835 2.987126 5.353032 4.197494 3.843643 37 H 4.583987 4.616382 4.323891 5.549640 5.573302 38 H 4.000691 2.892914 4.896597 5.052336 4.206132 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383813 4.640796 7.060570 4.035273 5.154162 43 H 7.560145 8.308709 2.211072 8.903832 9.563798 44 H 5.548151 4.734372 8.026712 6.045162 5.287499 45 H 9.254170 9.528921 2.741254 10.620367 10.868867 46 H 7.274298 6.540508 2.666888 8.539906 7.911085 47 H 11.240565 11.147393 4.656993 12.607113 12.525800 48 H 9.695879 8.747337 4.628862 10.931734 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862492 0.000000 23 C 4.793716 8.833708 0.000000 24 C 7.811171 2.540008 9.774899 0.000000 25 C 2.087925 7.700470 5.339128 7.992470 0.000000 26 C 8.931678 3.037012 11.082746 1.399785 9.188722 27 C 7.878824 3.763278 9.707789 1.399728 7.698400 28 C 9.957211 4.417220 12.178449 2.421144 10.001354 29 C 9.021423 4.947070 10.936433 2.420534 8.646674 30 C 9.999472 5.212815 12.114633 2.794989 9.757151 31 C 11.228795 6.624937 13.385373 4.230869 10.833790 32 H 4.830911 4.224761 4.834280 5.692924 5.969448 33 H 3.244510 3.825841 6.113913 4.578372 3.881780 34 H 2.647958 4.482016 5.158035 5.913693 4.134851 35 H 6.334696 4.872575 5.753843 4.900584 6.506168 36 H 6.022779 5.793863 4.352258 6.403385 6.492631 37 H 6.910362 4.664220 5.962950 5.391199 7.550670 38 H 3.711070 5.643516 5.102301 5.563311 3.195962 39 H 4.619205 7.250470 3.371472 7.377851 4.220334 40 H 4.692915 8.503457 2.160548 9.962305 5.997873 41 H 5.606976 9.411278 2.142773 9.805370 5.342046 42 H 1.080417 6.904651 4.870598 8.178518 3.147410 43 H 7.598912 1.079762 9.802713 2.944436 8.502114 44 H 3.131663 8.541815 5.902458 8.587380 1.080221 45 H 9.148732 2.750421 11.338872 2.161119 9.630540 46 H 7.193449 4.020110 8.789915 2.144556 6.896638 47 H 10.856448 5.083089 13.175905 3.404638 10.961719 48 H 9.290715 5.885381 11.076359 3.404059 8.677752 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718877 4.781691 6.787719 6.016425 6.916949 34 H 6.978585 6.316715 8.182724 7.624208 8.468809 35 H 6.199240 4.730664 7.145892 5.910386 7.024110 36 H 7.666255 6.397432 8.729709 7.633920 8.718041 37 H 6.498517 5.637228 7.608776 6.883647 7.779322 38 H 6.920273 5.145028 7.755579 6.216061 7.451794 39 H 8.770522 6.954162 9.648412 8.025155 9.319318 40 H 11.140757 10.190208 12.368406 11.516032 12.542556 41 H 11.187059 9.438281 12.113413 10.512170 11.808692 42 H 9.231417 8.412776 10.340144 9.614001 10.515551 43 H 2.935191 4.300480 4.264965 5.302322 5.289531 44 H 9.786366 8.143420 10.491185 8.971853 10.120332 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229758 3.324490 0.000000 34 H 9.832274 2.600316 1.779572 0.000000 35 H 8.272764 3.058828 4.255712 4.717504 0.000000 36 H 10.003928 2.497819 4.736510 4.539454 1.776682 37 H 9.097612 2.479704 4.891962 4.857301 1.774825 38 H 8.616300 4.034446 2.553444 3.474545 3.463090 39 H 10.468851 4.281073 4.507418 4.623640 3.497841 40 H 13.900826 4.514715 6.141010 4.682634 6.493137 41 H 12.953335 5.773582 6.576041 6.170922 5.545563 42 H 11.793747 4.750619 3.640968 2.545055 6.731807 43 H 6.630675 5.161704 4.657641 5.256095 5.930993 44 H 11.101045 6.907145 4.770757 5.186336 7.115284 45 H 4.585071 6.837370 5.980146 7.034217 6.637964 46 H 4.601958 5.569609 4.236567 5.782490 3.917383 47 H 2.672987 8.953390 7.704747 9.042227 8.149800 48 H 2.675109 8.045875 6.467032 8.129019 6.150902 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805639 0.000000 39 H 3.106216 4.656189 2.418278 0.000000 40 H 5.015886 6.213981 6.027253 4.947688 0.000000 41 H 4.496408 6.265191 4.757433 2.498574 4.295687 42 H 6.249202 7.040897 4.525802 5.268870 4.283328 43 H 6.834164 5.632787 6.630871 8.308566 9.340945 44 H 7.179359 8.307597 3.721487 4.599622 6.795812 45 H 7.954341 6.668993 7.476455 9.284421 11.194586 46 H 5.593548 5.068739 4.187129 5.924876 9.419206 47 H 9.702686 8.500473 8.802334 10.710315 13.280695 48 H 7.897273 7.324931 6.270190 7.989290 11.843330 41 42 43 44 45 41 H 0.000000 42 H 6.057149 0.000000 43 H 10.454122 7.573247 0.000000 44 H 5.576979 4.162660 9.346186 0.000000 45 H 11.632317 9.326079 2.300790 10.309564 0.000000 46 H 8.412649 7.795580 4.762606 7.313058 4.292191 47 H 13.167653 11.193214 4.724827 11.460972 2.458078 48 H 10.446756 9.977161 6.318510 8.879790 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832803 0.0629478 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778422839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356587539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1581 762. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1347 250. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000059 -0.000001489 -0.000000919 2 9 0.000000027 -0.000000991 -0.000000419 3 9 -0.000000001 0.000000736 -0.000000370 4 8 -0.000000032 0.000000696 0.000000194 5 7 0.000000016 -0.000000404 0.000001206 6 7 -0.000000030 -0.000000105 -0.000000545 7 7 0.000000030 0.000000226 0.000001572 8 7 0.000000019 -0.000000342 0.000002062 9 7 -0.000000024 0.000000920 0.000000505 10 6 0.000000021 0.000000025 -0.000000082 11 6 0.000000014 -0.000000137 -0.000000822 12 6 0.000000011 -0.000000560 0.000000529 13 6 -0.000000003 0.000000228 -0.000000133 14 6 -0.000000009 0.000000457 -0.000001327 15 6 0.000000019 -0.000000512 -0.000000691 16 6 -0.000000002 -0.000000292 -0.000000335 17 6 -0.000000015 0.000000947 -0.000000028 18 6 -0.000000008 -0.000000653 -0.000000521 19 6 0.000000020 -0.000000132 -0.000000397 20 6 -0.000000033 0.000001130 -0.000000121 21 6 0.000000000 -0.000000718 0.000001440 22 6 0.000000015 -0.000001267 -0.000000670 23 6 -0.000000030 0.000000584 -0.000000308 24 6 0.000000029 -0.000000276 -0.000000292 25 6 -0.000000058 0.000000195 0.000002097 26 6 0.000000056 -0.000000698 -0.000000410 27 6 -0.000000007 0.000000475 -0.000000035 28 6 -0.000000002 -0.000000346 -0.000000240 29 6 0.000000024 0.000000742 0.000000223 30 6 0.000000015 0.000000339 0.000000119 31 6 -0.000000074 0.000000627 0.000000362 32 1 0.000000015 -0.000000557 -0.000001026 33 1 -0.000000002 -0.000000601 0.000000633 34 1 0.000000027 -0.000001075 0.000000312 35 1 -0.000000020 0.000000901 -0.000001131 36 1 -0.000000016 0.000000715 -0.000001406 37 1 -0.000000003 0.000000296 -0.000001873 38 1 -0.000000012 0.000000737 0.000000713 39 1 -0.000000038 0.000001362 0.000000077 40 1 0.000000011 -0.000000565 -0.000000543 41 1 -0.000000037 0.000001680 -0.000000050 42 1 0.000000031 -0.000001234 0.000001252 43 1 0.000000047 -0.000001776 -0.000000698 44 1 -0.000000017 0.000000633 0.000002495 45 1 0.000000025 -0.000001238 -0.000000640 46 1 -0.000000026 0.000000720 0.000000056 47 1 0.000000006 -0.000000684 -0.000000263 48 1 -0.000000040 0.000001281 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002495 RMS 0.000000701 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 0.000000022 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 64 85 88 140 DE= -3.87D-11 DEPred=-2.75D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00230 0.00235 0.00297 0.00458 0.00476 Eigenvalues --- 0.00588 0.01057 0.01207 0.01520 0.01616 Eigenvalues --- 0.01738 0.01834 0.01940 0.01991 0.02102 Eigenvalues --- 0.02147 0.02159 0.02173 0.02181 0.02191 Eigenvalues --- 0.02212 0.02213 0.02221 0.02243 0.02273 Eigenvalues --- 0.02280 0.02284 0.02349 0.02401 0.02472 Eigenvalues --- 0.02521 0.02986 0.03368 0.03891 0.04780 Eigenvalues --- 0.04882 0.05095 0.05342 0.05600 0.05686 Eigenvalues --- 0.05711 0.05807 0.06466 0.06770 0.07871 Eigenvalues --- 0.08073 0.08287 0.09224 0.09389 0.12241 Eigenvalues --- 0.13405 0.14250 0.15266 0.15656 0.15699 Eigenvalues --- 0.15916 0.15965 0.15981 0.15990 0.16004 Eigenvalues --- 0.16018 0.16050 0.16100 0.16524 0.16797 Eigenvalues --- 0.17572 0.19109 0.20368 0.21543 0.21922 Eigenvalues --- 0.22463 0.22735 0.22767 0.23399 0.23806 Eigenvalues --- 0.24157 0.24269 0.24549 0.24889 0.25251 Eigenvalues --- 0.25554 0.25903 0.26437 0.27033 0.27231 Eigenvalues --- 0.28435 0.28832 0.29764 0.31394 0.31407 Eigenvalues --- 0.32414 0.33075 0.33929 0.34145 0.34367 Eigenvalues --- 0.34531 0.34605 0.34811 0.34849 0.35274 Eigenvalues --- 0.35418 0.35477 0.35527 0.35544 0.35642 Eigenvalues --- 0.35677 0.35831 0.36095 0.36286 0.36654 Eigenvalues --- 0.37076 0.38564 0.41546 0.42256 0.42444 Eigenvalues --- 0.43034 0.43905 0.44149 0.45986 0.46271 Eigenvalues --- 0.46796 0.46983 0.47480 0.47696 0.47887 Eigenvalues --- 0.48812 0.49417 0.49724 0.50385 0.51628 Eigenvalues --- 0.52806 0.53517 0.55308 0.56301 0.60974 Eigenvalues --- 0.62965 0.65696 1.27495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.76493569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29814021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 -0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12877 -0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 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-0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.586505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719757 2.594762 2 9 0 -3.548499 -0.954813 1.778539 3 9 0 -6.994542 -0.945048 -1.382968 4 8 0 -0.814691 0.222553 -1.278042 5 7 0 -2.097920 2.014386 0.698551 6 7 0 1.549803 -1.063099 0.252818 7 7 0 -1.832650 2.723056 -0.422952 8 7 0 -3.638088 3.568458 0.633353 9 7 0 8.612122 1.019778 -1.665150 10 6 0 -1.509660 -0.228802 -0.144033 11 6 0 -0.881551 -1.592067 0.276932 12 6 0 -1.347315 0.810978 0.992374 13 6 0 -2.997373 -0.431843 -0.467391 14 6 0 -0.813246 -2.562933 -0.906225 15 6 0 0.483067 -1.423758 0.893567 16 6 0 -3.942578 -0.781188 0.494769 17 6 0 -3.470311 -0.266436 -1.769007 18 6 0 2.649736 -0.992376 1.080793 19 6 0 -5.287168 -0.959066 0.221203 20 6 0 -4.810826 -0.435688 -2.096695 21 6 0 -3.181617 2.524979 1.303379 22 6 0 2.404307 -1.311127 2.387664 23 6 0 -5.698483 -0.778893 -1.090255 24 6 0 3.943148 -0.575763 0.505419 25 6 0 -2.782813 3.642498 -0.414625 26 6 0 5.141580 -0.714019 1.215379 27 6 0 3.975139 -0.026175 -0.781503 28 6 0 6.343815 -0.303514 0.662315 29 6 0 5.172773 0.385721 -1.344596 30 6 0 6.363266 0.250425 -0.622589 31 6 0 7.607130 0.675893 -1.200113 32 1 0 -1.539520 -2.010878 1.044102 33 1 0 -0.290302 1.069763 1.080912 34 1 0 -1.704999 0.422729 1.945121 35 1 0 -0.146080 -2.170530 -1.674218 36 1 0 -1.805667 -2.709229 -1.339294 37 1 0 -0.434497 -3.531973 -0.572722 38 1 0 -0.993013 1.173749 -1.371730 39 1 0 -2.753569 -0.004819 -2.537707 40 1 0 -5.985371 -1.226375 1.003885 41 1 0 -5.166845 -0.304954 -3.111200 42 1 0 -3.589751 2.111671 2.214370 43 1 0 3.087512 -1.316089 3.223782 44 1 0 -2.853436 4.391684 -1.189615 45 1 0 5.144383 -1.158006 2.204967 46 1 0 3.046669 0.073426 -1.331426 47 1 0 7.268797 -0.414955 1.216586 48 1 0 5.191271 0.813243 -2.340713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441149 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606273 4.266449 6.290060 0.000000 5 N 5.064288 3.476592 6.088340 2.960450 0.000000 6 N 2.560557 5.322803 8.700320 3.096332 4.793274 7 N 5.959235 4.617079 6.404822 2.831949 1.352905 8 N 7.145832 4.666847 5.975205 4.777036 2.188951 9 N 9.352719 12.792134 15.732391 9.468381 11.012780 10 C 3.850658 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367304 2.390662 3.829337 12 C 3.656327 2.929383 6.373151 2.405145 1.448424 13 C 5.007421 2.370958 4.132677 2.418572 2.855253 14 C 3.925546 4.156395 6.407281 2.810193 5.017723 15 C 1.747182 4.154107 7.831118 3.018345 4.303528 16 C 5.225524 1.354072 3.587092 3.732832 3.355521 17 C 6.241882 3.614563 3.609674 2.744535 3.629663 18 C 2.536185 6.237497 9.954117 4.363762 5.632669 19 C 6.530950 2.334156 2.342795 4.862818 4.386408 20 C 7.387515 4.108576 2.353183 4.131896 4.601752 21 C 5.927800 3.531194 5.813428 4.191329 1.341984 22 C 1.717087 5.994489 10.133610 5.113857 5.846554 23 C 7.486024 3.589340 1.339051 4.988946 4.895538 24 C 3.984184 7.608501 11.105649 5.143450 6.575764 25 C 7.091343 5.150875 6.302533 4.039185 2.087819 26 C 4.712210 8.711636 12.413309 6.524683 7.753816 27 C 4.967131 8.001332 11.024518 4.821918 6.575447 28 C 6.085795 9.976373 13.509497 7.435452 8.754248 29 C 6.286277 9.360106 12.239933 5.990057 7.725929 30 C 6.763711 10.269425 13.432735 7.207876 8.743492 31 C 8.195600 11.661031 14.692506 8.434375 9.979203 32 H 2.780060 2.385512 6.064975 3.302415 4.078476 33 H 3.339800 3.898902 7.421388 2.560745 2.075090 34 H 3.322145 2.307349 6.397363 3.349851 2.059538 35 H 4.385132 4.997594 6.963337 2.516117 5.191650 36 H 4.794218 3.979488 5.480754 3.095340 5.152743 37 H 3.836514 4.676237 7.098089 3.839075 5.928340 38 H 5.209765 4.580991 6.364572 0.972290 2.492700 39 H 6.446275 4.490477 4.494809 2.323295 3.870456 40 H 6.937742 2.571416 2.606653 5.834596 5.070309 41 H 8.340404 5.191427 2.595570 4.751838 5.414041 42 H 5.801145 3.097575 5.820393 4.844240 2.129021 43 H 2.454608 6.801168 11.090881 6.153132 6.660147 44 H 8.040652 6.154518 6.757726 4.641761 3.128502 45 H 4.447792 8.705706 12.659863 7.039024 8.048870 46 H 4.889543 7.363790 10.092862 3.864608 5.861308 47 H 6.789965 10.845327 14.507981 8.483653 9.690482 48 H 7.106665 9.822313 12.349207 6.127787 7.988253 6 7 8 9 10 6 N 0.000000 7 N 5.121780 0.000000 8 N 6.964936 2.256122 0.000000 9 N 7.608767 10.655397 12.721891 0.000000 10 C 3.195912 2.982547 4.421959 10.311315 0.000000 11 C 2.488347 4.473781 5.861446 10.036097 1.558917 12 C 3.528796 2.427909 3.602809 10.310016 1.548845 13 C 4.646934 3.363323 4.198161 11.761046 1.535929 14 C 3.029337 5.405036 6.924159 10.111842 2.552272 15 C 1.295592 4.928675 6.478722 8.865632 2.544699 16 C 5.504931 4.192104 4.362492 12.865816 2.575323 17 C 5.470283 3.664814 4.528344 12.151144 2.546784 18 C 1.378549 6.013108 7.780625 6.865786 4.402705 19 C 6.837835 5.089858 4.836094 14.165606 3.864744 20 C 6.809659 4.652807 4.986147 13.508521 3.841014 21 C 6.030284 2.199810 1.321419 12.254390 3.531820 22 C 2.312848 6.490455 7.962317 7.771447 4.785400 23 C 7.377145 5.258669 5.110334 14.434650 4.329455 24 C 2.455485 6.715946 8.640953 5.390403 5.502298 25 C 6.431150 1.322215 1.354708 11.759550 4.084251 26 C 3.734869 7.945911 9.785751 4.831994 6.806058 27 C 2.833247 6.435624 8.537237 4.834921 5.525436 28 C 4.871058 8.785927 10.706604 3.509047 7.895115 29 C 4.216245 7.442346 9.574620 3.511966 6.817176 30 C 5.065680 8.563108 10.611966 2.595417 7.902002 31 C 6.467327 9.690424 11.755146 1.159536 9.222236 32 H 3.326910 4.964706 5.975089 10.935299 2.142043 33 H 2.936124 2.715479 4.201364 9.316464 2.161850 34 H 3.957943 3.303872 3.918313 10.946850 2.197092 35 H 2.795692 5.325164 7.103167 9.321173 2.823317 36 H 4.062480 5.509095 6.830699 11.069869 2.769257 37 H 3.273271 6.411135 7.882495 10.185929 3.500098 38 H 3.756137 2.001381 4.092848 9.610850 1.934247 39 H 5.236984 3.572336 4.858632 11.445090 2.706872 40 H 7.574273 5.905841 5.351397 15.008522 4.727035 41 H 7.550150 5.245224 5.600187 13.917827 4.710083 42 H 6.351525 3.227485 2.150391 12.850238 3.920033 43 H 3.354874 7.336304 8.706481 7.738168 5.801582 44 H 7.157080 2.100975 2.148626 11.960556 4.924213 45 H 4.091564 8.405212 10.096594 5.634338 7.117408 46 H 2.458074 5.626155 7.794971 5.655194 4.718196 47 H 5.835737 9.765836 11.626172 3.488178 8.885226 48 H 4.848438 7.527328 9.715650 3.493030 7.128375 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532027 3.908092 3.082942 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863951 4.489796 17 C 3.555958 3.645978 1.394717 3.616390 4.904884 18 C 3.670941 4.385923 5.882254 4.290354 2.217115 19 C 4.451208 4.387505 2.448527 4.884614 5.827831 20 C 4.733975 4.805458 2.437880 4.682204 6.159809 21 C 4.826383 2.529662 3.451430 6.031449 5.402812 22 C 3.915480 4.530434 6.172733 4.771727 2.436427 23 C 5.072799 5.079143 2.793635 5.204056 6.524029 24 C 4.935869 5.490826 7.009844 5.344611 3.583562 25 C 5.611927 3.472436 4.080328 6.529030 6.168005 26 C 6.158714 6.669416 8.315882 6.586322 4.723245 27 C 5.211501 5.672388 6.991363 5.420270 4.117483 28 C 7.349476 7.778464 9.410127 7.667386 5.971331 29 C 6.572354 6.939295 8.257674 6.687238 5.502447 30 C 7.529362 7.897809 9.386754 7.713479 6.299076 31 C 8.909715 9.219943 10.687350 9.026578 7.716496 32 H 1.094018 2.828867 2.627412 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173567 2.617411 34 H 2.742321 1.089221 2.867183 4.223692 3.050067 35 H 2.163913 4.176490 3.550962 1.090368 2.747183 36 H 2.171227 4.247189 2.714197 1.092635 3.446216 37 H 2.164487 4.705740 4.023709 1.092572 2.726995 38 H 3.221839 2.417876 2.722721 3.769854 3.749323 39 H 3.734434 3.886457 2.127910 3.601463 4.925733 40 H 5.168285 5.065817 3.424042 5.673251 6.472389 41 H 5.612472 5.716068 3.422344 5.377193 7.015082 42 H 4.980531 2.865937 3.743289 6.268892 5.552623 43 H 4.951117 5.401045 7.171644 5.816141 3.496374 44 H 6.468723 4.455439 4.879420 7.253232 7.020774 45 H 6.341736 6.891257 8.599826 6.866344 4.849563 46 H 4.559781 5.025050 6.126361 4.693627 3.710015 47 H 8.288348 8.705778 10.403380 8.627836 6.867908 48 H 7.036814 7.339113 8.491965 7.036373 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621679 6.789942 0.000000 19 C 1.383619 2.782380 7.983385 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487642 4.161118 6.813663 4.212246 4.793785 22 C 6.644309 7.271893 1.367388 7.998518 8.540142 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888409 7.760675 1.475648 9.242642 9.133602 25 C 4.662729 4.193658 7.295952 5.277353 4.855285 26 C 9.112943 9.125325 2.510953 10.478894 10.492745 27 C 8.055381 7.514493 2.481610 9.363014 8.893290 28 C 10.298841 10.110873 3.780989 11.657791 11.491545 29 C 9.372009 8.678037 3.761301 10.661638 10.045527 30 C 10.417444 9.913660 4.270407 11.743401 11.291770 31 C 11.763991 11.131995 5.706261 13.075020 12.499804 32 H 2.754740 3.832050 4.311445 3.978483 4.800756 33 H 4.136267 4.474363 3.591133 5.461128 5.727016 34 H 2.925696 4.169655 4.659753 4.208703 5.169073 35 H 4.587829 3.832109 4.098136 5.611688 4.994799 36 H 3.412846 2.987127 5.353038 4.197507 3.843647 37 H 4.583993 4.616383 4.323906 5.549647 5.573305 38 H 4.000691 2.892916 4.896590 5.052336 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147661 40 H 2.151835 3.864704 8.638619 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383806 4.640792 7.060545 4.035265 5.154157 43 H 7.560145 8.308716 2.211072 8.903831 9.563803 44 H 5.548151 4.734376 8.026690 6.045162 5.287504 45 H 9.254168 9.528920 2.741252 10.620365 10.868865 46 H 7.274265 6.540490 2.666888 8.539879 7.911072 47 H 11.240555 11.147388 4.656993 12.607105 12.525795 48 H 9.695843 8.747317 4.628862 10.931705 10.082724 21 22 23 24 25 21 C 0.000000 22 C 6.862502 0.000000 23 C 4.793712 8.833709 0.000000 24 C 7.811121 2.540007 9.774891 0.000000 25 C 2.087925 7.700483 5.339129 7.992419 0.000000 26 C 8.931655 3.037014 11.082740 1.399785 9.188698 27 C 7.878723 3.763275 9.707774 1.399728 7.698291 28 C 9.957168 4.417220 12.178441 2.421144 10.001307 29 C 9.021309 4.947066 10.936417 2.420534 8.646548 30 C 9.999387 5.212813 12.114619 2.794988 9.757058 31 C 11.228698 6.624935 13.385358 4.230869 10.833682 32 H 4.830911 4.224759 4.834277 5.692924 5.969449 33 H 3.244511 3.825854 6.113912 4.578323 3.881779 34 H 2.647959 4.482020 5.158034 5.913653 4.134852 35 H 6.334696 4.872570 5.753854 4.900601 6.506168 36 H 6.022781 5.793858 4.352267 6.403399 6.492631 37 H 6.910361 4.664210 5.962955 5.391229 7.550670 38 H 3.711067 5.643531 5.102302 5.563288 3.195959 39 H 4.619204 7.250477 3.371472 7.377846 4.220338 40 H 4.692908 8.503454 2.160548 9.962291 5.997872 41 H 5.606974 9.411283 2.142773 9.805368 5.342050 42 H 1.080417 6.904659 4.870591 8.178471 3.147411 43 H 7.598929 1.079762 9.802714 2.944434 8.502135 44 H 3.131663 8.541829 5.902460 8.587329 1.080221 45 H 9.148744 2.750425 11.338869 2.161119 9.630552 46 H 7.193321 4.020106 8.789898 2.144556 6.896496 47 H 10.856422 5.083090 13.175899 3.404638 10.961690 48 H 9.290571 5.885377 11.076339 3.404059 8.677587 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807957 6.138676 8.075136 7.516944 8.387215 33 H 5.718855 4.781596 6.787681 6.016327 6.916878 34 H 6.978565 6.316642 8.182691 7.624130 8.468750 35 H 6.199238 4.730714 7.145899 5.910437 7.024140 36 H 7.666255 6.397471 8.729717 7.633961 8.718067 37 H 6.498524 5.637296 7.608796 6.883719 7.779371 38 H 6.920263 5.144971 7.755559 6.215999 7.451751 39 H 8.770519 6.954152 9.648407 8.025143 9.319309 40 H 11.140748 10.190184 12.368393 11.516005 12.542535 41 H 11.187057 9.438277 12.113410 10.512165 11.808687 42 H 9.231395 8.412681 10.340103 9.613894 10.515471 43 H 2.935194 4.300473 4.264966 5.302316 5.289527 44 H 9.786342 8.143308 10.491136 8.971721 10.120234 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229681 3.324492 0.000000 34 H 9.832210 2.600319 1.779572 0.000000 35 H 8.272798 3.058827 4.255707 4.717503 0.000000 36 H 10.003958 2.497820 4.736508 4.539457 1.776682 37 H 9.097667 2.479703 4.891960 4.857301 1.774825 38 H 8.616251 4.034447 2.553443 3.474544 3.463090 39 H 10.468841 4.281068 4.507418 4.623640 3.497844 40 H 13.900803 4.514714 6.141009 4.682633 6.493148 41 H 12.953330 5.773577 6.576042 6.170922 5.545572 42 H 11.793655 4.750619 3.640970 2.545056 6.731807 43 H 6.630671 5.161702 4.657661 5.256103 5.930986 44 H 11.100930 6.907146 4.770756 5.186337 7.115284 45 H 4.585071 6.837365 5.980155 7.034222 6.637943 46 H 4.601958 5.569613 4.236442 5.782398 3.917461 47 H 2.672986 8.953389 7.704724 9.042206 8.149797 48 H 2.675109 8.045880 6.466913 8.128925 6.150971 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967237 4.805640 0.000000 39 H 3.106210 4.656187 2.418281 0.000000 40 H 5.015901 6.213990 6.027252 4.947688 0.000000 41 H 4.496410 6.265192 4.757435 2.498574 4.295687 42 H 6.249204 7.040897 4.525799 5.268868 4.283318 43 H 6.834157 5.632774 6.630891 8.308575 9.340942 44 H 7.179358 8.307597 3.721484 4.599627 6.795811 45 H 7.954324 6.668972 7.476461 9.284419 11.194583 46 H 5.593604 5.068832 4.187048 5.924863 9.419178 47 H 9.702686 8.500481 8.802322 10.710311 13.280685 48 H 7.897328 7.325023 6.270109 7.989275 11.843298 41 42 43 44 45 41 H 0.000000 42 H 6.057144 0.000000 43 H 10.454128 7.573262 0.000000 44 H 5.576985 4.162660 9.346208 0.000000 45 H 11.632315 9.326091 2.300803 10.309576 0.000000 46 H 8.412644 7.795459 4.762598 7.312913 4.292191 47 H 13.167650 11.193189 4.724830 11.460941 2.458079 48 H 10.446750 9.977026 6.318501 8.879616 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832793 0.0629483 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0790932242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0369096710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3030 1919. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000033 -0.000001418 -0.000000883 2 9 0.000000036 -0.000000988 -0.000000377 3 9 0.000000013 0.000000733 -0.000000361 4 8 0.000000029 0.000000590 0.000000254 5 7 -0.000000021 -0.000000425 0.000001108 6 7 0.000000081 -0.000000149 -0.000000601 7 7 0.000000044 0.000000298 0.000001695 8 7 0.000000091 -0.000000260 0.000002180 9 7 -0.000000028 0.000000880 0.000000498 10 6 0.000000014 0.000000135 -0.000000104 11 6 0.000000036 -0.000000185 -0.000000883 12 6 0.000000092 -0.000000569 0.000000581 13 6 -0.000000012 0.000000216 -0.000000170 14 6 -0.000000022 0.000000527 -0.000001321 15 6 -0.000000066 -0.000000433 -0.000000663 16 6 0.000000010 -0.000000274 -0.000000350 17 6 -0.000000023 0.000000959 -0.000000043 18 6 0.000000085 -0.000000661 -0.000000537 19 6 -0.000000005 -0.000000154 -0.000000405 20 6 0.000000003 0.000001131 -0.000000115 21 6 -0.000000048 -0.000000724 0.000001384 22 6 -0.000000025 -0.000001263 -0.000000700 23 6 -0.000000062 0.000000571 -0.000000331 24 6 0.000000005 -0.000000284 -0.000000311 25 6 -0.000000090 0.000000033 0.000001985 26 6 -0.000000028 -0.000000653 -0.000000392 27 6 -0.000000004 0.000000401 0.000000017 28 6 0.000000003 -0.000000368 -0.000000206 29 6 -0.000000014 0.000000708 0.000000215 30 6 -0.000000004 0.000000342 0.000000063 31 6 -0.000000032 0.000000668 0.000000377 32 1 -0.000000024 -0.000000579 -0.000000998 33 1 0.000000038 -0.000000621 0.000000667 34 1 0.000000005 -0.000001079 0.000000288 35 1 -0.000000009 0.000000906 -0.000001154 36 1 0.000000001 0.000000726 -0.000001398 37 1 0.000000005 0.000000298 -0.000001878 38 1 -0.000000023 0.000000748 0.000000723 39 1 -0.000000088 0.000001372 0.000000097 40 1 0.000000005 -0.000000588 -0.000000539 41 1 -0.000000036 0.000001690 -0.000000047 42 1 0.000000010 -0.000001253 0.000001235 43 1 0.000000032 -0.000001773 -0.000000709 44 1 -0.000000027 0.000000654 0.000002502 45 1 0.000000035 -0.000001187 -0.000000633 46 1 -0.000000019 0.000000710 0.000000048 47 1 0.000000029 -0.000000651 -0.000000236 48 1 -0.000000029 0.000001244 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000042 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 64 85 88 141 DE= 3.82D-11 DEPred=-1.59D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 1.15D-04 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 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00235 0.00261 0.00304 0.00463 0.00474 Eigenvalues --- 0.00588 0.01059 0.01201 0.01520 0.01616 Eigenvalues --- 0.01739 0.01834 0.01939 0.01990 0.02102 Eigenvalues --- 0.02147 0.02159 0.02172 0.02181 0.02192 Eigenvalues --- 0.02212 0.02213 0.02222 0.02243 0.02273 Eigenvalues --- 0.02280 0.02285 0.02350 0.02403 0.02473 Eigenvalues --- 0.02521 0.02985 0.03364 0.03892 0.04781 Eigenvalues --- 0.04886 0.05098 0.05347 0.05600 0.05686 Eigenvalues --- 0.05717 0.05813 0.06465 0.06775 0.07875 Eigenvalues --- 0.08076 0.08286 0.09223 0.09399 0.12232 Eigenvalues --- 0.13376 0.14232 0.15264 0.15656 0.15696 Eigenvalues --- 0.15915 0.15965 0.15981 0.15990 0.16004 Eigenvalues --- 0.16018 0.16049 0.16102 0.16520 0.16792 Eigenvalues --- 0.17569 0.19091 0.20378 0.21521 0.21920 Eigenvalues --- 0.22466 0.22746 0.22766 0.23408 0.23806 Eigenvalues --- 0.24157 0.24267 0.24547 0.24888 0.25249 Eigenvalues --- 0.25555 0.25902 0.26437 0.27021 0.27225 Eigenvalues --- 0.28424 0.28869 0.29774 0.31395 0.31406 Eigenvalues --- 0.32410 0.33070 0.33928 0.34136 0.34370 Eigenvalues --- 0.34533 0.34605 0.34812 0.34852 0.35266 Eigenvalues --- 0.35416 0.35479 0.35529 0.35546 0.35642 Eigenvalues --- 0.35676 0.35832 0.36084 0.36290 0.36574 Eigenvalues --- 0.37078 0.38530 0.41582 0.42247 0.42442 Eigenvalues --- 0.43034 0.43877 0.44147 0.45967 0.46272 Eigenvalues --- 0.46796 0.46906 0.47479 0.47672 0.47884 Eigenvalues --- 0.48768 0.49313 0.49693 0.50320 0.51574 Eigenvalues --- 0.52795 0.53506 0.55298 0.56285 0.60965 Eigenvalues --- 0.62877 0.65654 1.27490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.71813517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34669410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 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0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.829591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719674 2.594772 2 9 0 -3.548508 -0.954857 1.778521 3 9 0 -6.994527 -0.945088 -1.383014 4 8 0 -0.814692 0.222604 -1.278017 5 7 0 -2.097967 2.014387 0.698593 6 7 0 1.549816 -1.063087 0.252814 7 7 0 -1.832697 2.723080 -0.422896 8 7 0 -3.638155 3.568439 0.633408 9 7 0 8.612165 1.019648 -1.665195 10 6 0 -1.509665 -0.228779 -0.144022 11 6 0 -0.881540 -1.592042 0.276927 12 6 0 -1.347346 0.810986 0.992404 13 6 0 -2.997373 -0.431836 -0.467395 14 6 0 -0.813221 -2.562890 -0.906243 15 6 0 0.483074 -1.423722 0.893566 16 6 0 -3.942580 -0.781213 0.494751 17 6 0 -3.470303 -0.266411 -1.769012 18 6 0 2.649744 -0.992345 1.080794 19 6 0 -5.287164 -0.959109 0.221170 20 6 0 -4.810813 -0.435678 -2.096713 21 6 0 -3.181675 2.524955 1.303421 22 6 0 2.404306 -1.311055 2.387673 23 6 0 -5.698473 -0.778917 -1.090288 24 6 0 3.943163 -0.575761 0.505414 25 6 0 -2.782874 3.642507 -0.414562 26 6 0 5.141586 -0.713965 1.215400 27 6 0 3.975172 -0.026256 -0.781544 28 6 0 6.343827 -0.303492 0.662326 29 6 0 5.172812 0.385606 -1.344647 30 6 0 6.363296 0.250360 -0.622614 31 6 0 7.607167 0.675793 -1.200149 32 1 0 -1.539506 -2.010870 1.044090 33 1 0 -0.290337 1.069785 1.080956 34 1 0 -1.705033 0.422717 1.945141 35 1 0 -0.146061 -2.170467 -1.674231 36 1 0 -1.805639 -2.709194 -1.339314 37 1 0 -0.434457 -3.531929 -0.572754 38 1 0 -0.993027 1.173798 -1.371692 39 1 0 -2.753561 -0.004767 -2.537702 40 1 0 -5.985369 -1.226445 1.003842 41 1 0 -5.166826 -0.304929 -3.111219 42 1 0 -3.589811 2.111626 2.214401 43 1 0 3.087505 -1.315999 3.223795 44 1 0 -2.853500 4.391706 -1.189541 45 1 0 5.144376 -1.157884 2.205018 46 1 0 3.046710 0.073307 -1.331487 47 1 0 7.268801 -0.414893 1.216620 48 1 0 5.191324 0.813062 -2.340792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441137 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606245 4.266449 6.290063 0.000000 5 N 5.064239 3.476597 6.088339 2.960450 0.000000 6 N 2.560557 5.322819 8.700325 3.096343 4.793316 7 N 5.959186 4.617084 6.404823 2.831950 1.352905 8 N 7.145783 4.666854 5.975209 4.777039 2.188951 9 N 9.352721 12.792178 15.732407 9.468411 11.012897 10 C 3.850634 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126261 6.367303 2.390661 3.829337 12 C 3.656282 2.929385 6.373151 2.405145 1.448424 13 C 5.007406 2.370958 4.132677 2.418573 2.855252 14 C 3.925567 4.156383 6.407272 2.810195 5.017722 15 C 1.747183 4.154110 7.831119 3.018337 4.303531 16 C 5.225514 1.354072 3.587092 3.732832 3.355523 17 C 6.241871 3.614563 3.609674 2.744537 3.629658 18 C 2.536185 6.237512 9.954122 4.363760 5.632697 19 C 6.530944 2.334156 2.342795 4.862820 4.386410 20 C 7.387508 4.108576 2.353183 4.131899 4.601748 21 C 5.927753 3.531201 5.813429 4.191330 1.341984 22 C 1.717087 5.994492 10.133610 5.113838 5.846539 23 C 7.486018 3.589340 1.339051 4.988948 4.895537 24 C 3.984184 7.608525 11.105657 5.143462 6.575822 25 C 7.091292 5.150880 6.302535 4.039187 2.087819 26 C 4.712210 8.711651 12.413315 6.524686 7.753845 27 C 4.967134 8.001374 11.024532 4.821951 6.575564 28 C 6.085795 9.976395 13.509505 7.435462 8.754299 29 C 6.286279 9.360152 12.239949 5.990093 7.726058 30 C 6.763712 10.269462 13.432748 7.207901 8.743588 31 C 8.195602 11.661071 14.692520 8.434403 9.979312 32 H 2.780064 2.385506 6.064979 3.302415 4.078473 33 H 3.339744 3.898903 7.421389 2.560745 2.075090 34 H 3.322103 2.307352 6.397362 3.349850 2.059537 35 H 4.385151 4.997584 6.963321 2.516117 5.191650 36 H 4.794236 3.979470 5.480742 3.095348 5.152741 37 H 3.836553 4.676227 7.098083 3.839075 5.928339 38 H 5.209728 4.580993 6.364574 0.972290 2.492701 39 H 6.446264 4.490478 4.494808 2.323299 3.870451 40 H 6.937737 2.571416 2.606653 5.834597 5.070312 41 H 8.340397 5.191427 2.595570 4.751841 5.414036 42 H 5.801101 3.097582 5.820393 4.844241 2.129021 43 H 2.454607 6.801169 11.090880 6.153109 6.660123 44 H 8.040601 6.154524 6.757729 4.641764 3.128502 45 H 4.447791 8.705708 12.659866 7.039018 8.048860 46 H 4.889546 7.363842 10.092879 3.864657 5.861460 47 H 6.789965 10.845343 14.507988 8.483659 9.690515 48 H 7.106668 9.822369 12.349226 6.127834 7.988416 6 7 8 9 10 6 N 0.000000 7 N 5.121820 0.000000 8 N 6.964978 2.256122 0.000000 9 N 7.608765 10.655521 12.722037 0.000000 10 C 3.195931 2.982547 4.421960 10.311352 0.000000 11 C 2.488347 4.473782 5.861447 10.036095 1.558918 12 C 3.528837 2.427909 3.602809 10.310103 1.548845 13 C 4.646946 3.363323 4.198162 11.761075 1.535929 14 C 3.029318 5.405037 6.924159 10.111799 2.552272 15 C 1.295592 4.928675 6.478725 8.865632 2.544698 16 C 5.504943 4.192106 4.362497 12.865849 2.575323 17 C 5.470290 3.664810 4.528341 12.151163 2.546785 18 C 1.378549 6.013131 7.780654 6.865787 4.402714 19 C 6.837844 5.089860 4.836100 14.165634 3.864744 20 C 6.809664 4.652804 4.986145 13.508535 3.841014 21 C 6.030326 2.199810 1.321419 12.254521 3.531821 22 C 2.312847 6.490434 7.962301 7.771450 4.785391 23 C 7.377152 5.258670 5.110337 14.434670 4.329455 24 C 2.455485 6.716002 8.641016 5.390403 5.502318 25 C 6.431190 1.322215 1.354708 11.759693 4.084251 26 C 3.734872 7.945937 9.785782 4.831994 6.806068 27 C 2.833243 6.435746 8.537369 4.834921 5.525476 28 C 4.871060 8.785977 10.706664 3.509047 7.895132 29 C 4.216241 7.442484 9.574772 3.511966 6.817219 30 C 5.065679 8.563208 10.612080 2.595417 7.902034 31 C 6.467326 9.690539 11.755279 1.159536 9.222271 32 H 3.326909 4.964705 5.975088 10.935295 2.142043 33 H 2.936175 2.715480 4.201363 9.316566 2.161851 34 H 3.957982 3.303872 3.918312 10.946937 2.197092 35 H 2.795674 5.325165 7.103166 9.321128 2.823315 36 H 4.062465 5.509098 6.830698 11.069829 2.769258 37 H 3.273238 6.411136 7.882495 10.185855 3.500098 38 H 3.756158 2.001383 4.092851 9.610911 1.934247 39 H 5.236991 3.572330 4.858626 11.445104 2.706873 40 H 7.574282 5.905845 5.351406 15.008554 4.727035 41 H 7.550153 5.245220 5.600183 13.917833 4.710083 42 H 6.351566 3.227485 2.150391 12.850365 3.920033 43 H 3.354874 7.336273 8.706454 7.738174 5.801569 44 H 7.157118 2.100975 2.148626 11.960706 4.924213 45 H 4.091571 8.405199 10.096580 5.634337 7.117407 46 H 2.458066 5.626318 7.795138 5.655193 4.718250 47 H 5.835740 9.765867 11.626210 3.488179 8.885238 48 H 4.848433 7.527507 9.715846 3.493030 7.128428 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863941 4.489798 17 C 3.555960 3.645977 1.394717 3.616389 4.904884 18 C 3.670941 4.385948 5.882261 4.290344 2.217115 19 C 4.451206 4.387506 2.448527 4.884603 5.827833 20 C 4.733976 4.805457 2.437880 4.682200 6.159809 21 C 4.826383 2.529662 3.451430 6.031447 5.402816 22 C 3.915480 4.530422 6.172728 4.771734 2.436427 23 C 5.072798 5.079143 2.793636 5.204048 6.524030 24 C 4.935869 5.490875 7.009858 5.344590 3.583562 25 C 5.611927 3.472436 4.080327 6.529030 6.168006 26 C 6.158717 6.669440 8.315891 6.586320 4.723247 27 C 5.211497 5.672483 6.991392 5.420218 4.117481 28 C 7.349478 7.778506 9.410141 7.667374 5.971332 29 C 6.572349 6.939396 8.257706 6.687183 5.502446 30 C 7.529361 7.897884 9.386778 7.713444 6.299076 31 C 8.909713 9.220025 10.687377 9.026537 7.716496 32 H 1.094018 2.828863 2.627416 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173571 2.617414 34 H 2.742322 1.089220 2.867182 4.223691 3.050075 35 H 2.163913 4.176492 3.550954 1.090368 2.747184 36 H 2.171226 4.247188 2.714191 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769856 3.749317 39 H 3.734439 3.886456 2.127910 3.601467 4.925732 40 H 5.168282 5.065818 3.424042 5.673238 6.472390 41 H 5.612474 5.716066 3.422344 5.377191 7.015082 42 H 4.980531 2.865937 3.743288 6.268889 5.552628 43 H 4.951116 5.401025 7.171636 5.816151 3.496374 44 H 6.468724 4.455439 4.879420 7.253233 7.020773 45 H 6.341743 6.891251 8.599827 6.866364 4.849568 46 H 4.559773 5.025173 6.126398 4.693551 3.710011 47 H 8.288351 8.705805 10.403390 8.627834 6.867910 48 H 7.036807 7.339237 8.492004 7.036301 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621689 6.789945 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487646 4.161114 6.813693 4.212250 4.793782 22 C 6.644309 7.271887 1.367388 7.998519 8.540137 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888427 7.760683 1.475648 9.242657 9.133608 25 C 4.662733 4.193654 7.295977 5.277357 4.855282 26 C 9.112953 9.125330 2.510953 10.478903 10.492749 27 C 8.055413 7.514510 2.481610 9.363040 8.893302 28 C 10.298857 10.110882 3.780989 11.657805 11.491552 29 C 9.372045 8.678056 3.761301 10.661667 10.045540 30 C 10.417472 9.913675 4.270407 11.743424 11.291782 31 C 11.764022 11.132012 5.706262 13.075046 12.499817 32 H 2.754740 3.832057 4.311445 3.978485 4.800763 33 H 4.136268 4.474362 3.591164 5.461128 5.727015 34 H 2.925696 4.169653 4.659783 4.208703 5.169071 35 H 4.587817 3.832101 4.098128 5.611674 4.994787 36 H 3.412831 2.987128 5.353031 4.197491 3.843644 37 H 4.583986 4.616384 4.323888 5.549638 5.573304 38 H 4.000693 2.892916 4.896595 5.052338 4.206134 39 H 3.348493 1.083079 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638629 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383809 4.640788 7.060577 4.035268 5.154154 43 H 7.560143 8.308706 2.211072 8.903831 9.563796 44 H 5.548155 4.734372 8.026713 6.045167 5.287501 45 H 9.254170 9.528921 2.741254 10.620368 10.868867 46 H 7.274305 6.540512 2.666888 8.539911 7.911087 47 H 11.240567 11.147394 4.656993 12.607115 12.525801 48 H 9.695886 8.747341 4.628862 10.931741 10.082741 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793712 8.833708 0.000000 24 C 7.811183 2.540008 9.774901 0.000000 25 C 2.087925 7.700463 5.339131 7.992479 0.000000 26 C 8.931686 3.037012 11.082747 1.399785 9.188726 27 C 7.878846 3.763278 9.707792 1.399728 7.698421 28 C 9.957224 4.417220 12.178451 2.421144 10.001363 29 C 9.021449 4.947070 10.936436 2.420534 8.646699 30 C 9.999493 5.212816 12.114635 2.794989 9.757170 31 C 11.228819 6.624938 13.385376 4.230869 10.833812 32 H 4.830909 4.224761 4.834282 5.692923 5.969448 33 H 3.244510 3.825834 6.113912 4.578384 3.881780 34 H 2.647959 4.482016 5.158034 5.913704 4.134851 35 H 6.334694 4.872578 5.753840 4.900581 6.506168 36 H 6.022777 5.793864 4.352256 6.403381 6.492632 37 H 6.910361 4.664223 5.962950 5.391191 7.550670 38 H 3.711069 5.643508 5.102304 5.563313 3.195962 39 H 4.619199 7.250468 3.371472 7.377852 4.220331 40 H 4.692915 8.503457 2.160548 9.962308 5.997878 41 H 5.606970 9.411277 2.142773 9.805370 5.342045 42 H 1.080417 6.904651 4.870591 8.178532 3.147410 43 H 7.598907 1.079762 9.802712 2.944436 8.502104 44 H 3.131663 8.541807 5.902462 8.587388 1.080221 45 H 9.148733 2.750420 11.338872 2.161119 9.630537 46 H 7.193476 4.020111 8.789919 2.144556 6.896665 47 H 10.856459 5.083088 13.175907 3.404638 10.961725 48 H 9.290747 5.885382 11.076363 3.404059 8.677785 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138673 8.075136 7.516939 8.387213 33 H 5.718883 4.781713 6.787730 6.016448 6.916967 34 H 6.978592 6.316733 8.182734 7.624227 8.468825 35 H 6.199239 4.730654 7.145889 5.910376 7.024103 36 H 7.666254 6.397425 8.729706 7.633911 8.718035 37 H 6.498513 5.637212 7.608769 6.883630 7.779309 38 H 6.920272 5.145037 7.755581 6.216072 7.451801 39 H 8.770523 6.954164 9.648413 8.025158 9.319320 40 H 11.140759 10.190212 12.368409 11.516037 12.542561 41 H 11.187059 9.438282 12.113413 10.512170 11.808692 42 H 9.231427 8.412799 10.340159 9.614028 10.515574 43 H 2.935190 4.300480 4.264965 5.302323 5.289532 44 H 9.786368 8.143440 10.491193 8.971877 10.120350 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229778 3.324488 0.000000 34 H 9.832292 2.600315 1.779572 0.000000 35 H 8.272756 3.058828 4.255714 4.717504 0.000000 36 H 10.003921 2.497819 4.736511 4.539453 1.776682 37 H 9.097597 2.479705 4.891963 4.857302 1.774825 38 H 8.616308 4.034446 2.553443 3.474544 3.463090 39 H 10.468854 4.281076 4.507418 4.623639 3.497841 40 H 13.900832 4.514714 6.141010 4.682633 6.493133 41 H 12.953336 5.773584 6.576041 6.170920 5.545561 42 H 11.793773 4.750616 3.640969 2.545055 6.731804 43 H 6.630676 5.161704 4.657633 5.256092 5.930996 44 H 11.101066 6.907146 4.770756 5.186336 7.115284 45 H 4.585070 6.837370 5.980145 7.034219 6.637968 46 H 4.601957 5.569608 4.236594 5.782511 3.917368 47 H 2.672987 8.953390 7.704755 9.042236 8.149799 48 H 2.675109 8.045874 6.467060 8.129042 6.150888 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805640 0.000000 39 H 3.106222 4.656193 2.418280 0.000000 40 H 5.015881 6.213979 6.027256 4.947688 0.000000 41 H 4.496411 6.265193 4.757435 2.498573 4.295687 42 H 6.249197 7.040895 4.525800 5.268863 4.283324 43 H 6.834166 5.632792 6.630862 8.308563 9.340945 44 H 7.179361 8.307598 3.721487 4.599620 6.795818 45 H 7.954343 6.668995 7.476451 9.284422 11.194586 46 H 5.593538 5.068720 4.187143 5.924879 9.419212 47 H 9.702684 8.500468 8.802335 10.710316 13.280697 48 H 7.897261 7.324911 6.270206 7.989293 11.843337 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454121 7.573245 0.000000 44 H 5.576980 4.162660 9.346174 0.000000 45 H 11.632317 9.326082 2.300788 10.309559 0.000000 46 H 8.412650 7.795606 4.762607 7.313084 4.292191 47 H 13.167653 11.193226 4.724826 11.460976 2.458078 48 H 10.446757 9.977193 6.318511 8.879823 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0776650962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0354815655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000003 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1633 850. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000033 -0.000001443 -0.000000948 2 9 -0.000000001 -0.000001005 -0.000000458 3 9 -0.000000043 0.000000724 -0.000000381 4 8 -0.000000048 0.000000777 0.000000124 5 7 0.000000082 -0.000000344 0.000001203 6 7 0.000000014 -0.000000084 -0.000000526 7 7 -0.000000073 0.000000147 0.000001467 8 7 -0.000000020 -0.000000429 0.000001925 9 7 -0.000000013 0.000000944 0.000000519 10 6 -0.000000008 -0.000000041 -0.000000011 11 6 -0.000000033 -0.000000135 -0.000000764 12 6 -0.000000058 -0.000000523 0.000000494 13 6 -0.000000003 0.000000270 -0.000000189 14 6 -0.000000002 0.000000429 -0.000001339 15 6 0.000000039 -0.000000593 -0.000000689 16 6 -0.000000012 -0.000000309 -0.000000259 17 6 -0.000000005 0.000000933 -0.000000031 18 6 -0.000000039 -0.000000575 -0.000000497 19 6 0.000000025 -0.000000130 -0.000000393 20 6 -0.000000072 0.000001130 -0.000000120 21 6 0.000000031 -0.000000788 0.000001594 22 6 0.000000092 -0.000001368 -0.000000688 23 6 0.000000047 0.000000606 -0.000000322 24 6 -0.000000015 -0.000000275 -0.000000324 25 6 0.000000043 0.000000365 0.000002165 26 6 0.000000033 -0.000000698 -0.000000408 27 6 -0.000000018 0.000000438 -0.000000020 28 6 0.000000007 -0.000000383 -0.000000145 29 6 -0.000000050 0.000000746 0.000000213 30 6 0.000000004 0.000000344 0.000000143 31 6 0.000000002 0.000000627 0.000000284 32 1 0.000000047 -0.000000592 -0.000001048 33 1 -0.000000008 -0.000000584 0.000000625 34 1 0.000000030 -0.000001096 0.000000349 35 1 -0.000000017 0.000000913 -0.000001117 36 1 -0.000000021 0.000000720 -0.000001403 37 1 -0.000000012 0.000000313 -0.000001866 38 1 -0.000000022 0.000000728 0.000000692 39 1 0.000000019 0.000001360 0.000000085 40 1 0.000000015 -0.000000553 -0.000000535 41 1 -0.000000033 0.000001672 -0.000000041 42 1 0.000000023 -0.000001202 0.000001281 43 1 0.000000042 -0.000001776 -0.000000698 44 1 -0.000000017 0.000000621 0.000002487 45 1 0.000000032 -0.000001242 -0.000000661 46 1 -0.000000004 0.000000737 0.000000070 47 1 0.000000019 -0.000000696 -0.000000281 48 1 -0.000000031 0.000001318 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002487 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000049 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 64 72 83 85 88 142 DE= 6.82D-12 DEPred=-2.83D-11 R=-2.41D-01 Trust test=-2.41D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00230 0.00287 0.00309 0.00449 0.00475 Eigenvalues --- 0.00613 0.01062 0.01221 0.01518 0.01598 Eigenvalues --- 0.01758 0.01832 0.01924 0.01996 0.02102 Eigenvalues --- 0.02148 0.02156 0.02169 0.02182 0.02190 Eigenvalues --- 0.02209 0.02213 0.02222 0.02243 0.02273 Eigenvalues --- 0.02281 0.02284 0.02347 0.02402 0.02477 Eigenvalues --- 0.02519 0.02988 0.03385 0.03882 0.04755 Eigenvalues --- 0.04874 0.05096 0.05370 0.05587 0.05685 Eigenvalues --- 0.05721 0.05909 0.06455 0.06666 0.07780 Eigenvalues --- 0.08017 0.08277 0.09036 0.09235 0.12245 Eigenvalues --- 0.13413 0.14289 0.15264 0.15639 0.15669 Eigenvalues --- 0.15917 0.15968 0.15984 0.15988 0.16004 Eigenvalues --- 0.16020 0.16046 0.16110 0.16541 0.16726 Eigenvalues --- 0.17504 0.19089 0.20614 0.21353 0.21920 Eigenvalues --- 0.22470 0.22753 0.22836 0.23454 0.23801 Eigenvalues --- 0.24173 0.24216 0.24550 0.24878 0.25278 Eigenvalues --- 0.25547 0.25902 0.26433 0.27004 0.27228 Eigenvalues --- 0.28423 0.29020 0.29788 0.31336 0.31395 Eigenvalues --- 0.32301 0.32912 0.33342 0.34036 0.34369 Eigenvalues --- 0.34529 0.34596 0.34807 0.34858 0.35202 Eigenvalues --- 0.35361 0.35433 0.35497 0.35536 0.35642 Eigenvalues --- 0.35667 0.35744 0.35960 0.36280 0.36429 Eigenvalues --- 0.37249 0.38528 0.41557 0.41745 0.42505 Eigenvalues --- 0.43027 0.43823 0.44189 0.45998 0.46271 Eigenvalues --- 0.46622 0.46796 0.47459 0.47599 0.47885 Eigenvalues --- 0.48529 0.49207 0.49549 0.50530 0.51631 Eigenvalues --- 0.52719 0.53527 0.55034 0.56318 0.60621 Eigenvalues --- 0.62474 0.64486 1.27523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.67086805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30286879D-03 Quartic linear search produced a step of -0.56177. Iteration 1 RMS(Cart)= 0.00003398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64521 0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 -0.00000 0.00000 0.00000 1.87699 A3 2.09642 -0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 0.00000 2.18258 A39 2.08224 0.00000 -0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 -0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 0.00000 -0.00000 2.20905 A48 2.04733 0.00000 -0.00000 0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 -0.00000 0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 0.00000 2.12117 A53 2.09422 0.00000 -0.00000 0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 0.00000 -0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 0.00000 -0.00000 2.00485 A67 2.12321 0.00000 -0.00000 0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 0.00000 2.15511 A69 2.10733 0.00000 -0.00000 0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 -0.00000 0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 0.00000 2.10231 A75 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 -0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 0.00000 -0.00000 0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 -0.00000 0.00000 2.09483 A82 2.09284 0.00000 -0.00000 0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 -0.00000 0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 -0.00000 0.00000 -0.00598 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 0.00000 0.00000 -2.82730 D6 -0.74197 0.00000 0.00000 0.00000 0.00000 -0.74197 D7 1.37385 0.00000 0.00000 0.00000 0.00000 1.37385 D8 3.03543 0.00000 -0.00000 -0.00000 -0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 -0.00000 0.00000 -1.03352 D11 1.04953 0.00000 -0.00000 -0.00000 -0.00000 1.04953 D12 3.11568 0.00000 0.00000 -0.00000 -0.00000 3.11568 D13 1.96259 0.00000 -0.00000 -0.00000 -0.00000 1.96259 D14 -2.23755 -0.00000 -0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17140 -0.00000 -0.00000 -0.00000 -0.00000 -0.17140 D16 -0.01814 0.00000 0.00000 -0.00000 0.00000 -0.01814 D17 3.12770 -0.00000 0.00000 -0.00000 0.00000 3.12770 D18 -3.02637 0.00000 0.00000 0.00000 0.00000 -3.02637 D19 0.11947 0.00000 0.00000 0.00000 0.00000 0.11947 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D22 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D23 -3.12672 0.00000 0.00000 -0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D25 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D26 0.01559 -0.00000 -0.00000 0.00000 -0.00000 0.01559 D27 -3.13047 -0.00000 -0.00000 0.00000 -0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00833 D29 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D30 -0.90220 0.00000 0.00000 -0.00000 0.00000 -0.90220 D31 1.26400 -0.00000 0.00000 -0.00000 0.00000 1.26400 D32 -2.97266 0.00000 0.00000 -0.00000 0.00000 -2.97265 D33 -2.97260 0.00000 0.00000 -0.00000 0.00000 -2.97260 D34 -0.80640 0.00000 0.00000 -0.00000 0.00000 -0.80639 D35 1.24014 0.00000 0.00000 -0.00000 0.00000 1.24014 D36 1.19358 -0.00000 0.00000 -0.00000 0.00000 1.19359 D37 -2.92340 -0.00000 0.00000 -0.00000 0.00000 -2.92340 D38 -0.87687 0.00000 0.00000 -0.00000 0.00000 -0.87687 D39 1.23723 -0.00000 -0.00000 -0.00000 -0.00000 1.23723 D40 -0.84653 -0.00000 -0.00000 -0.00000 -0.00000 -0.84653 D41 -2.95256 -0.00000 -0.00000 -0.00000 -0.00000 -2.95256 D42 -2.99179 -0.00000 -0.00000 -0.00000 -0.00000 -2.99179 D43 1.20763 0.00000 0.00000 -0.00000 0.00000 1.20763 D44 -0.89840 -0.00000 0.00000 -0.00000 0.00000 -0.89840 D45 -0.88317 -0.00000 -0.00000 -0.00000 -0.00000 -0.88317 D46 -2.96694 0.00000 0.00000 -0.00000 -0.00000 -2.96694 D47 1.21022 0.00000 0.00000 -0.00000 -0.00000 1.21022 D48 -3.05756 0.00000 0.00000 -0.00000 0.00000 -3.05756 D49 0.08103 0.00000 0.00000 0.00000 0.00000 0.08103 D50 1.16396 0.00000 0.00000 -0.00000 0.00000 1.16396 D51 -1.98063 0.00000 0.00000 0.00000 0.00000 -1.98063 D52 -0.95432 -0.00000 0.00000 -0.00000 0.00000 -0.95431 D53 2.18428 -0.00000 0.00000 0.00000 0.00000 2.18428 D54 1.11753 0.00000 0.00000 -0.00000 0.00000 1.11753 D55 -0.98368 0.00000 0.00000 -0.00000 0.00000 -0.98368 D56 -3.07386 0.00000 0.00000 -0.00000 0.00000 -3.07386 D57 -1.06752 -0.00000 0.00000 -0.00000 0.00000 -1.06752 D58 3.11445 -0.00000 0.00000 -0.00000 0.00000 3.11445 D59 1.02427 -0.00000 0.00000 -0.00000 0.00000 1.02428 D60 -3.12309 0.00000 0.00000 -0.00000 0.00000 -3.12309 D61 1.05889 0.00000 0.00000 -0.00000 0.00000 1.05889 D62 -1.03129 0.00000 0.00000 -0.00000 0.00000 -1.03129 D63 1.92796 0.00000 0.00003 -0.00000 0.00002 1.92799 D64 -1.21767 0.00000 0.00003 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-3.14121 D83 3.13415 -0.00000 0.00000 -0.00000 0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 -0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D86 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 -0.00000 0.00000 -0.00000 3.13062 D88 0.00357 0.00000 -0.00000 0.00000 0.00000 0.00357 D89 -2.93453 0.00000 0.00002 0.00000 0.00002 -2.93451 D90 0.20895 0.00000 0.00002 0.00000 0.00002 0.20897 D91 0.22281 0.00000 0.00002 0.00000 0.00002 0.22284 D92 -2.91689 0.00000 0.00002 0.00000 0.00002 -2.91687 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 -0.00000 0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 -0.00000 0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 0.00000 -0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00000 -0.00000 0.00000 0.02638 D103 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13141 D106 -0.00902 -0.00000 -0.00000 0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 0.00000 -0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 -0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.601989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719718 2.594767 2 9 0 -3.548503 -0.954833 1.778531 3 9 0 -6.994534 -0.945069 -1.382990 4 8 0 -0.814692 0.222577 -1.278030 5 7 0 -2.097942 2.014387 0.698570 6 7 0 1.549809 -1.063092 0.252817 7 7 0 -1.832672 2.723068 -0.422926 8 7 0 -3.638119 3.568450 0.633377 9 7 0 8.612142 1.019716 -1.665172 10 6 0 -1.509662 -0.228791 -0.144027 11 6 0 -0.881546 -1.592055 0.276930 12 6 0 -1.347330 0.810982 0.992388 13 6 0 -2.997373 -0.431839 -0.467393 14 6 0 -0.813234 -2.562912 -0.906233 15 6 0 0.483070 -1.423740 0.893567 16 6 0 -3.942579 -0.781200 0.494761 17 6 0 -3.470307 -0.266425 -1.769009 18 6 0 2.649740 -0.992361 1.080794 19 6 0 -5.287166 -0.959087 0.221187 20 6 0 -4.810820 -0.435685 -2.096703 21 6 0 -3.181645 2.524968 1.303397 22 6 0 2.404307 -1.311094 2.387669 23 6 0 -5.698478 -0.778905 -1.090271 24 6 0 3.943155 -0.575762 0.505417 25 6 0 -2.782841 3.642503 -0.414597 26 6 0 5.141583 -0.713997 1.215388 27 6 0 3.975154 -0.026210 -0.781521 28 6 0 6.343821 -0.303507 0.662318 29 6 0 5.172790 0.385670 -1.344619 30 6 0 6.363280 0.250394 -0.622601 31 6 0 7.607148 0.675846 -1.200130 32 1 0 -1.539514 -2.010873 1.044097 33 1 0 -0.290319 1.069774 1.080933 34 1 0 -1.705016 0.422724 1.945131 35 1 0 -0.146071 -2.170500 -1.674223 36 1 0 -1.805654 -2.709213 -1.339302 37 1 0 -0.434478 -3.531952 -0.572736 38 1 0 -0.993020 1.173772 -1.371712 39 1 0 -2.753565 -0.004796 -2.537705 40 1 0 -5.985370 -1.226408 1.003864 41 1 0 -5.166835 -0.304944 -3.111209 42 1 0 -3.589781 2.111650 2.214383 43 1 0 3.087509 -1.316047 3.223788 44 1 0 -2.853465 4.391695 -1.189582 45 1 0 5.144381 -1.157954 2.204988 46 1 0 3.046687 0.073376 -1.331452 47 1 0 7.268800 -0.414932 1.216599 48 1 0 5.191295 0.813163 -2.340747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606260 4.266449 6.290061 0.000000 5 N 5.064266 3.476595 6.088340 2.960450 0.000000 6 N 2.560557 5.322811 8.700322 3.096337 4.793294 7 N 5.959213 4.617082 6.404824 2.831950 1.352905 8 N 7.145810 4.666851 5.975208 4.777037 2.188951 9 N 9.352720 12.792155 15.732398 9.468395 11.012836 10 C 3.850647 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656307 2.929384 6.373151 2.405145 1.448424 13 C 5.007414 2.370958 4.132677 2.418572 2.855253 14 C 3.925555 4.156389 6.407276 2.810194 5.017722 15 C 1.747183 4.154109 7.831118 3.018341 4.303530 16 C 5.225520 1.354072 3.587092 3.732832 3.355522 17 C 6.241877 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237505 9.954119 4.363761 5.632683 19 C 6.530948 2.334156 2.342795 4.862819 4.386410 20 C 7.387512 4.108576 2.353183 4.131897 4.601751 21 C 5.927780 3.531197 5.813429 4.191329 1.341984 22 C 1.717087 5.994491 10.133610 5.113848 5.846548 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608513 11.105653 5.143456 6.575792 25 C 7.091320 5.150878 6.302536 4.039185 2.087819 26 C 4.712210 8.711644 12.413312 6.524685 7.753832 27 C 4.967132 8.001351 11.024524 4.821933 6.575500 28 C 6.085795 9.976384 13.509501 7.435457 8.754274 29 C 6.286278 9.360127 12.239940 5.990073 7.725988 30 C 6.763711 10.269443 13.432741 7.207887 8.743537 31 C 8.195601 11.661050 14.692512 8.434388 9.979255 32 H 2.780062 2.385509 6.064976 3.302415 4.078474 33 H 3.339775 3.898903 7.421389 2.560745 2.075090 34 H 3.322127 2.307350 6.397363 3.349851 2.059538 35 H 4.385140 4.997589 6.963329 2.516117 5.191650 36 H 4.794226 3.979479 5.480747 3.095344 5.152742 37 H 3.836531 4.676232 7.098085 3.839075 5.928339 38 H 5.209748 4.580992 6.364573 0.972290 2.492701 39 H 6.446270 4.490478 4.494808 2.323297 3.870454 40 H 6.937740 2.571416 2.606653 5.834597 5.070311 41 H 8.340401 5.191427 2.595570 4.751840 5.414040 42 H 5.801127 3.097578 5.820393 4.844240 2.129021 43 H 2.454608 6.801170 11.090881 6.153122 6.660137 44 H 8.040629 6.154521 6.757729 4.641762 3.128502 45 H 4.447791 8.705708 12.659864 7.039022 8.048869 46 H 4.889544 7.363813 10.092870 3.864630 5.861376 47 H 6.789965 10.845336 14.507984 8.483656 9.690500 48 H 7.106666 9.822339 12.349215 6.127808 7.988327 6 7 8 9 10 6 N 0.000000 7 N 5.121798 0.000000 8 N 6.964956 2.256122 0.000000 9 N 7.608766 10.655455 12.721960 0.000000 10 C 3.195921 2.982547 4.421959 10.311332 0.000000 11 C 2.488347 4.473782 5.861447 10.036096 1.558918 12 C 3.528815 2.427909 3.602809 10.310057 1.548845 13 C 4.646940 3.363324 4.198162 11.761060 1.535929 14 C 3.029328 5.405037 6.924159 10.111821 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504937 4.192105 4.362494 12.865832 2.575323 17 C 5.470286 3.664813 4.528342 12.151153 2.546784 18 C 1.378549 6.013119 7.780639 6.865786 4.402710 19 C 6.837839 5.089860 4.836097 14.165620 3.864744 20 C 6.809661 4.652807 4.986146 13.508527 3.841014 21 C 6.030303 2.199810 1.321419 12.254452 3.531820 22 C 2.312847 6.490446 7.962311 7.771448 4.785396 23 C 7.377148 5.258671 5.110336 14.434659 4.329455 24 C 2.455484 6.715972 8.640983 5.390403 5.502307 25 C 6.431168 1.322215 1.354708 11.759617 4.084251 26 C 3.734870 7.945925 9.785768 4.831994 6.806063 27 C 2.833245 6.435679 8.537297 4.834921 5.525454 28 C 4.871059 8.785952 10.706634 3.509047 7.895123 29 C 4.216243 7.442409 9.574690 3.511966 6.817196 30 C 5.065679 8.563155 10.612020 2.595417 7.902017 31 C 6.467326 9.690478 11.755209 1.159536 9.222252 32 H 3.326910 4.964705 5.975088 10.935297 2.142043 33 H 2.936148 2.715479 4.201364 9.316513 2.161850 34 H 3.957962 3.303872 3.918313 10.946891 2.197092 35 H 2.795683 5.325164 7.103166 9.321151 2.823316 36 H 4.062473 5.509097 6.830698 11.069850 2.769257 37 H 3.273255 6.411136 7.882495 10.185894 3.500098 38 H 3.756146 2.001382 4.092849 9.610878 1.934247 39 H 5.236987 3.572334 4.858629 11.445096 2.706873 40 H 7.574277 5.905844 5.351402 15.008537 4.727035 41 H 7.550151 5.245224 5.600186 13.917829 4.710083 42 H 6.351544 3.227485 2.150391 12.850299 3.920033 43 H 3.354874 7.336291 8.706470 7.738171 5.801577 44 H 7.157097 2.100975 2.148626 11.960626 4.924213 45 H 4.091567 8.405209 10.096592 5.634337 7.117409 46 H 2.458071 5.626227 7.795045 5.655194 4.718220 47 H 5.835738 9.765852 11.626193 3.488179 8.885232 48 H 4.848436 7.527409 9.715738 3.493030 7.128399 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489797 17 C 3.555959 3.645978 1.394717 3.616389 4.904884 18 C 3.670941 4.385935 5.882257 4.290349 2.217115 19 C 4.451207 4.387505 2.448527 4.884608 5.827832 20 C 4.733975 4.805458 2.437880 4.682201 6.159809 21 C 4.826383 2.529662 3.451430 6.031448 5.402814 22 C 3.915480 4.530430 6.172731 4.771730 2.436427 23 C 5.072798 5.079144 2.793636 5.204052 6.524030 24 C 4.935869 5.490850 7.009851 5.344601 3.583562 25 C 5.611927 3.472436 4.080328 6.529030 6.168005 26 C 6.158715 6.669429 8.315887 6.586320 4.723245 27 C 5.211499 5.672431 6.991376 5.420247 4.117482 28 C 7.349477 7.778485 9.410134 7.667379 5.971331 29 C 6.572352 6.939341 8.257688 6.687212 5.502447 30 C 7.529361 7.897845 9.386765 7.713462 6.299076 31 C 8.909714 9.219982 10.687363 9.026558 7.716496 32 H 1.094018 2.828865 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742322 1.089221 2.867182 4.223691 3.050071 35 H 2.163913 4.176491 3.550958 1.090368 2.747183 36 H 2.171227 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769855 3.749320 39 H 3.734436 3.886457 2.127910 3.601464 4.925732 40 H 5.168283 5.065818 3.424042 5.673245 6.472389 41 H 5.612472 5.716067 3.422344 5.377191 7.015082 42 H 4.980531 2.865937 3.743288 6.268890 5.552626 43 H 4.951116 5.401037 7.171641 5.816145 3.496374 44 H 6.468723 4.455439 4.879421 7.253233 7.020773 45 H 6.341738 6.891256 8.599827 6.866351 4.849565 46 H 4.559777 5.025105 6.126378 4.693594 3.710013 47 H 8.288349 8.705793 10.403385 8.627833 6.867909 48 H 7.036811 7.339170 8.491983 7.036340 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621684 6.789944 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487644 4.161116 6.813678 4.212248 4.793784 22 C 6.644310 7.271891 1.367388 7.998519 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888417 7.760678 1.475648 9.242649 9.133604 25 C 4.662731 4.193657 7.295964 5.277356 4.855285 26 C 9.112948 9.125327 2.510953 10.478899 10.492746 27 C 8.055396 7.514501 2.481610 9.363026 8.893296 28 C 10.298849 10.110877 3.780989 11.657798 11.491548 29 C 9.372026 8.678045 3.761301 10.661651 10.045532 30 C 10.417457 9.913667 4.270407 11.743412 11.291775 31 C 11.764005 11.132003 5.706262 13.075032 12.499810 32 H 2.754740 3.832053 4.311445 3.978484 4.800759 33 H 4.136267 4.474363 3.591148 5.461128 5.727016 34 H 2.925696 4.169654 4.659768 4.208703 5.169072 35 H 4.587823 3.832105 4.098132 5.611681 4.994792 36 H 3.412839 2.987127 5.353035 4.197499 3.843645 37 H 4.583989 4.616383 4.323897 5.549642 5.573304 38 H 4.000692 2.892916 4.896592 5.052337 4.206134 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383807 4.640790 7.060561 4.035266 5.154155 43 H 7.560145 8.308712 2.211072 8.903832 9.563800 44 H 5.548154 4.734375 8.026701 6.045166 5.287504 45 H 9.254170 9.528920 2.741253 10.620367 10.868866 46 H 7.274283 6.540499 2.666888 8.539893 7.911079 47 H 11.240561 11.147391 4.656993 12.607110 12.525798 48 H 9.695863 8.747327 4.628862 10.931721 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793712 8.833709 0.000000 24 C 7.811151 2.540008 9.774895 0.000000 25 C 2.087925 7.700475 5.339131 7.992447 0.000000 26 C 8.931672 3.037013 11.082743 1.399785 9.188713 27 C 7.878779 3.763276 9.707782 1.399728 7.698349 28 C 9.957196 4.417220 12.178445 2.421144 10.001335 29 C 9.021374 4.947068 10.936425 2.420534 8.646616 30 C 9.999438 5.212814 12.114627 2.794989 9.757110 31 C 11.228756 6.624936 13.385367 4.230869 10.833743 32 H 4.830910 4.224760 4.834279 5.692924 5.969448 33 H 3.244511 3.825846 6.113912 4.578352 3.881779 34 H 2.647959 4.482019 5.158034 5.913678 4.134851 35 H 6.334695 4.872573 5.753847 4.900591 6.506168 36 H 6.022779 5.793861 4.352261 6.403391 6.492631 37 H 6.910361 4.664215 5.962952 5.391210 7.550670 38 H 3.711068 5.643521 5.102303 5.563300 3.195960 39 H 4.619202 7.250473 3.371472 7.377849 4.220336 40 H 4.692911 8.503456 2.160548 9.962299 5.997876 41 H 5.606972 9.411280 2.142773 9.805369 5.342049 42 H 1.080417 6.904657 4.870591 8.178501 3.147410 43 H 7.598921 1.079762 9.802714 2.944435 8.502122 44 H 3.131663 8.541820 5.902463 8.587356 1.080221 45 H 9.148743 2.750423 11.338871 2.161119 9.630548 46 H 7.193390 4.020108 8.789907 2.144556 6.896571 47 H 10.856443 5.083090 13.175903 3.404638 10.961709 48 H 9.290651 5.885379 11.076350 3.404059 8.677676 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138675 8.075136 7.516942 8.387214 33 H 5.718870 4.781650 6.787706 6.016383 6.916920 34 H 6.978580 6.316684 8.182713 7.624175 8.468786 35 H 6.199237 4.730687 7.145893 5.910409 7.024122 36 H 7.666253 6.397450 8.729711 7.633938 8.718051 37 H 6.498517 5.637258 7.608781 6.883678 7.779341 38 H 6.920268 5.145001 7.755570 6.216032 7.451774 39 H 8.770521 6.954157 9.648410 8.025149 9.319314 40 H 11.140754 10.190197 12.368401 11.516020 12.542547 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231413 8.412735 10.340132 9.613956 10.515520 43 H 2.935193 4.300476 4.264966 5.302319 5.289529 44 H 9.786356 8.143367 10.491164 8.971792 10.120288 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229727 3.324490 0.000000 34 H 9.832249 2.600317 1.779572 0.000000 35 H 8.272778 3.058828 4.255710 4.717503 0.000000 36 H 10.003940 2.497819 4.736509 4.539455 1.776682 37 H 9.097633 2.479704 4.891961 4.857301 1.774825 38 H 8.616278 4.034446 2.553443 3.474544 3.463090 39 H 10.468846 4.281071 4.507419 4.623639 3.497842 40 H 13.900816 4.514714 6.141010 4.682633 6.493140 41 H 12.953332 5.773580 6.576042 6.170921 5.545566 42 H 11.793712 4.750617 3.640970 2.545056 6.731805 43 H 6.630673 5.161703 4.657649 5.256100 5.930990 44 H 11.100994 6.907146 4.770756 5.186336 7.115284 45 H 4.585071 6.837367 5.980153 7.034224 6.637952 46 H 4.601958 5.569611 4.236510 5.782449 3.917420 47 H 2.672987 8.953389 7.704741 9.042222 8.149797 48 H 2.675109 8.045877 6.466980 8.128978 6.150933 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805640 0.000000 39 H 3.106215 4.656189 2.418281 0.000000 40 H 5.015891 6.213984 6.027254 4.947688 0.000000 41 H 4.496410 6.265192 4.757435 2.498574 4.295687 42 H 6.249200 7.040895 4.525799 5.268865 4.283321 43 H 6.834161 5.632781 6.630878 8.308570 9.340944 44 H 7.179360 8.307597 3.721485 4.599624 6.795816 45 H 7.954331 6.668979 7.476458 9.284420 11.194585 46 H 5.593575 5.068782 4.187090 5.924870 9.419193 47 H 9.702684 8.500472 8.802329 10.710313 13.280691 48 H 7.897298 7.324972 6.270153 7.989283 11.843315 41 42 43 44 45 41 H 0.000000 42 H 6.057141 0.000000 43 H 10.454125 7.573256 0.000000 44 H 5.576984 4.162660 9.346193 0.000000 45 H 11.632315 9.326091 2.300797 10.309571 0.000000 46 H 8.412646 7.795525 4.762602 7.312988 4.292191 47 H 13.167651 11.193210 4.724829 11.460960 2.458079 48 H 10.446752 9.977102 6.318505 8.879709 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0783793505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0361958086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2291 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2619 2174. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 -0.000001417 -0.000000897 2 9 0.000000025 -0.000000985 -0.000000419 3 9 -0.000000006 0.000000738 -0.000000373 4 8 -0.000000014 0.000000658 0.000000204 5 7 -0.000000122 -0.000000403 0.000001302 6 7 -0.000000096 -0.000000199 -0.000000567 7 7 0.000000093 0.000000221 0.000001536 8 7 0.000000047 -0.000000461 0.000002150 9 7 -0.000000045 0.000000887 0.000000517 10 6 0.000000017 0.000000070 -0.000000046 11 6 0.000000002 -0.000000153 -0.000000810 12 6 0.000000046 -0.000000607 0.000000530 13 6 -0.000000002 0.000000233 -0.000000128 14 6 -0.000000003 0.000000497 -0.000001345 15 6 0.000000098 -0.000000454 -0.000000751 16 6 -0.000000015 -0.000000290 -0.000000348 17 6 -0.000000012 0.000000954 -0.000000039 18 6 -0.000000054 -0.000000606 -0.000000588 19 6 0.000000014 -0.000000144 -0.000000410 20 6 -0.000000041 0.000001126 -0.000000126 21 6 0.000000004 -0.000000693 0.000001439 22 6 0.000000003 -0.000001331 -0.000000578 23 6 -0.000000023 0.000000564 -0.000000276 24 6 0.000000077 -0.000000286 -0.000000283 25 6 -0.000000087 0.000000260 0.000002041 26 6 0.000000083 -0.000000655 -0.000000378 27 6 -0.000000009 0.000000439 -0.000000075 28 6 -0.000000013 -0.000000347 -0.000000227 29 6 0.000000065 0.000000720 0.000000217 30 6 -0.000000017 0.000000333 0.000000105 31 6 -0.000000037 0.000000658 0.000000347 32 1 0.000000017 -0.000000587 -0.000001023 33 1 0.000000015 -0.000000602 0.000000647 34 1 0.000000027 -0.000001061 0.000000279 35 1 -0.000000027 0.000000896 -0.000001120 36 1 -0.000000012 0.000000716 -0.000001407 37 1 -0.000000003 0.000000295 -0.000001872 38 1 -0.000000020 0.000000741 0.000000709 39 1 -0.000000030 0.000001385 0.000000081 40 1 0.000000022 -0.000000576 -0.000000551 41 1 -0.000000040 0.000001690 -0.000000056 42 1 0.000000052 -0.000001210 0.000001184 43 1 0.000000057 -0.000001769 -0.000000686 44 1 -0.000000014 0.000000647 0.000002481 45 1 0.000000018 -0.000001193 -0.000000631 46 1 -0.000000040 0.000000704 0.000000050 47 1 0.000000004 -0.000000653 -0.000000255 48 1 -0.000000035 0.000001245 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000000700 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 0.000000034 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 64 85 88 143 DE= -1.36D-12 DEPred=-2.60D-11 R= 5.24D-02 Trust test= 5.24D-02 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00237 0.00261 0.00316 0.00448 0.00477 Eigenvalues --- 0.00588 0.01055 0.01215 0.01522 0.01618 Eigenvalues --- 0.01741 0.01831 0.01933 0.01994 0.02102 Eigenvalues --- 0.02148 0.02159 0.02173 0.02181 0.02192 Eigenvalues --- 0.02211 0.02214 0.02223 0.02243 0.02273 Eigenvalues --- 0.02279 0.02284 0.02353 0.02404 0.02465 Eigenvalues --- 0.02521 0.02982 0.03408 0.03880 0.04762 Eigenvalues --- 0.04883 0.05100 0.05356 0.05600 0.05685 Eigenvalues --- 0.05721 0.05806 0.06459 0.06669 0.07876 Eigenvalues --- 0.07910 0.08275 0.08991 0.09240 0.12241 Eigenvalues --- 0.13476 0.14206 0.15278 0.15650 0.15686 Eigenvalues --- 0.15922 0.15971 0.15984 0.15989 0.16004 Eigenvalues --- 0.16017 0.16049 0.16104 0.16541 0.16781 Eigenvalues --- 0.17544 0.19006 0.20427 0.21508 0.21927 Eigenvalues --- 0.22464 0.22740 0.22819 0.23418 0.23777 Eigenvalues --- 0.24177 0.24253 0.24549 0.24888 0.25233 Eigenvalues --- 0.25555 0.25898 0.26440 0.27060 0.27267 Eigenvalues --- 0.28458 0.28766 0.29773 0.31343 0.31417 Eigenvalues --- 0.32165 0.32961 0.33571 0.34053 0.34363 Eigenvalues --- 0.34529 0.34599 0.34782 0.34852 0.35261 Eigenvalues --- 0.35417 0.35475 0.35516 0.35530 0.35643 Eigenvalues --- 0.35676 0.35804 0.35994 0.36200 0.36499 Eigenvalues --- 0.36910 0.38660 0.41464 0.41886 0.42418 Eigenvalues --- 0.43005 0.43871 0.44182 0.45981 0.46272 Eigenvalues --- 0.46784 0.47012 0.47490 0.47689 0.47884 Eigenvalues --- 0.48897 0.49141 0.49562 0.50491 0.51616 Eigenvalues --- 0.52736 0.53497 0.55082 0.56318 0.60587 Eigenvalues --- 0.62903 0.64731 1.27500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.57851444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36715848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 -0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 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0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.376335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719665 2.594774 2 9 0 -3.548510 -0.954862 1.778518 3 9 0 -6.994524 -0.945092 -1.383022 4 8 0 -0.814691 0.222611 -1.278012 5 7 0 -2.097972 2.014387 0.698599 6 7 0 1.549817 -1.063084 0.252814 7 7 0 -1.832703 2.723083 -0.422888 8 7 0 -3.638164 3.568436 0.633415 9 7 0 8.612169 1.019632 -1.665203 10 6 0 -1.509665 -0.228776 -0.144019 11 6 0 -0.881539 -1.592038 0.276927 12 6 0 -1.347350 0.810987 0.992408 13 6 0 -2.997372 -0.431834 -0.467396 14 6 0 -0.813218 -2.562885 -0.906244 15 6 0 0.483075 -1.423717 0.893567 16 6 0 -3.942581 -0.781216 0.494748 17 6 0 -3.470301 -0.266408 -1.769013 18 6 0 2.649745 -0.992341 1.080794 19 6 0 -5.287164 -0.959113 0.221165 20 6 0 -4.810810 -0.435676 -2.096717 21 6 0 -3.181683 2.524952 1.303426 22 6 0 2.404306 -1.311048 2.387674 23 6 0 -5.698471 -0.778919 -1.090293 24 6 0 3.943165 -0.575760 0.505413 25 6 0 -2.782881 3.642509 -0.414554 26 6 0 5.141587 -0.713957 1.215402 27 6 0 3.975175 -0.026266 -0.781550 28 6 0 6.343828 -0.303489 0.662327 29 6 0 5.172816 0.385592 -1.344654 30 6 0 6.363299 0.250353 -0.622618 31 6 0 7.607171 0.675781 -1.200154 32 1 0 -1.539504 -2.010868 1.044090 33 1 0 -0.290342 1.069788 1.080962 34 1 0 -1.705037 0.422715 1.945144 35 1 0 -0.146059 -2.170460 -1.674231 36 1 0 -1.805637 -2.709191 -1.339315 37 1 0 -0.434454 -3.531924 -0.572755 38 1 0 -0.993028 1.173805 -1.371686 39 1 0 -2.753558 -0.004761 -2.537701 40 1 0 -5.985370 -1.226452 1.003834 41 1 0 -5.166822 -0.304926 -3.111223 42 1 0 -3.589820 2.111619 2.214404 43 1 0 3.087505 -1.315990 3.223796 44 1 0 -2.853508 4.391709 -1.189531 45 1 0 5.144376 -1.157868 2.205024 46 1 0 3.046714 0.073292 -1.331494 47 1 0 7.268802 -0.414885 1.216622 48 1 0 5.191329 0.813040 -2.340802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606242 4.266449 6.290062 0.000000 5 N 5.064235 3.476597 6.088340 2.960450 0.000000 6 N 2.560557 5.322822 8.700325 3.096344 4.793321 7 N 5.959181 4.617084 6.404823 2.831951 1.352905 8 N 7.145778 4.666854 5.975208 4.777039 2.188951 9 N 9.352722 12.792184 15.732407 9.468414 11.012912 10 C 3.850632 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126261 6.367303 2.390660 3.829337 12 C 3.656278 2.929385 6.373151 2.405145 1.448424 13 C 5.007406 2.370958 4.132677 2.418573 2.855252 14 C 3.925569 4.156382 6.407270 2.810196 5.017722 15 C 1.747183 4.154112 7.831119 3.018336 4.303531 16 C 5.225515 1.354072 3.587092 3.732832 3.355523 17 C 6.241870 3.614563 3.609674 2.744537 3.629658 18 C 2.536185 6.237516 9.954122 4.363759 5.632700 19 C 6.530945 2.334156 2.342795 4.862820 4.386410 20 C 7.387508 4.108576 2.353183 4.131899 4.601748 21 C 5.927749 3.531200 5.813429 4.191330 1.341984 22 C 1.717087 5.994495 10.133611 5.113835 5.846538 23 C 7.486019 3.589340 1.339051 4.988948 4.895537 24 C 3.984184 7.608530 11.105658 5.143462 6.575829 25 C 7.091288 5.150880 6.302535 4.039187 2.087819 26 C 4.712210 8.711654 12.413316 6.524686 7.753848 27 C 4.967134 8.001380 11.024532 4.821954 6.575578 28 C 6.085795 9.976399 13.509506 7.435462 8.754306 29 C 6.286280 9.360158 12.239949 5.990096 7.726074 30 C 6.763713 10.269468 13.432749 7.207902 8.743600 31 C 8.195602 11.661077 14.692521 8.434405 9.979326 32 H 2.780065 2.385506 6.064980 3.302415 4.078472 33 H 3.339738 3.898904 7.421389 2.560745 2.075090 34 H 3.322100 2.307352 6.397363 3.349850 2.059537 35 H 4.385152 4.997583 6.963318 2.516118 5.191651 36 H 4.794237 3.979468 5.480739 3.095350 5.152741 37 H 3.836556 4.676226 7.098081 3.839076 5.928339 38 H 5.209724 4.580993 6.364574 0.972290 2.492702 39 H 6.446262 4.490478 4.494808 2.323299 3.870451 40 H 6.937739 2.571416 2.606653 5.834597 5.070312 41 H 8.340397 5.191427 2.595570 4.751841 5.414036 42 H 5.801098 3.097581 5.820392 4.844240 2.129021 43 H 2.454607 6.801172 11.090881 6.153106 6.660121 44 H 8.040597 6.154523 6.757728 4.641765 3.128502 45 H 4.447791 8.705710 12.659867 7.039016 8.048859 46 H 4.889547 7.363848 10.092879 3.864661 5.861478 47 H 6.789965 10.845347 14.507988 8.483659 9.690519 48 H 7.106668 9.822376 12.349226 6.127839 7.988436 6 7 8 9 10 6 N 0.000000 7 N 5.121824 0.000000 8 N 6.964983 2.256122 0.000000 9 N 7.608765 10.655536 12.722056 0.000000 10 C 3.195932 2.982548 4.421960 10.311356 0.000000 11 C 2.488347 4.473782 5.861447 10.036094 1.558918 12 C 3.528841 2.427909 3.602809 10.310114 1.548845 13 C 4.646947 3.363323 4.198162 11.761078 1.535929 14 C 3.029316 5.405039 6.924158 10.111794 2.552272 15 C 1.295592 4.928675 6.478726 8.865632 2.544698 16 C 5.504945 4.192106 4.362496 12.865853 2.575323 17 C 5.470289 3.664810 4.528340 12.151163 2.546785 18 C 1.378549 6.013134 7.780658 6.865787 4.402715 19 C 6.837845 5.089860 4.836100 14.165637 3.864744 20 C 6.809664 4.652804 4.986144 13.508534 3.841014 21 C 6.030331 2.199810 1.321419 12.254538 3.531820 22 C 2.312847 6.490433 7.962300 7.771450 4.785390 23 C 7.377152 5.258670 5.110336 14.434671 4.329455 24 C 2.455485 6.716008 8.641024 5.390403 5.502320 25 C 6.431195 1.322215 1.354708 11.759710 4.084251 26 C 3.734872 7.945940 9.785787 4.831993 6.806070 27 C 2.833242 6.435760 8.537385 4.834921 5.525480 28 C 4.871060 8.785983 10.706671 3.509047 7.895134 29 C 4.216241 7.442501 9.574791 3.511966 6.817223 30 C 5.065679 8.563220 10.612095 2.595417 7.902037 31 C 6.467326 9.690552 11.755296 1.159536 9.222275 32 H 3.326909 4.964704 5.975087 10.935295 2.142043 33 H 2.936181 2.715480 4.201363 9.316579 2.161851 34 H 3.957987 3.303872 3.918312 10.946948 2.197092 35 H 2.795672 5.325166 7.103166 9.321123 2.823315 36 H 4.062464 5.509099 6.830697 11.069824 2.769258 37 H 3.273235 6.411137 7.882495 10.185848 3.500098 38 H 3.756160 2.001383 4.092852 9.610918 1.934247 39 H 5.236990 3.572330 4.858626 11.445103 2.706873 40 H 7.574283 5.905845 5.351406 15.008557 4.727035 41 H 7.550152 5.245220 5.600182 13.917831 4.710083 42 H 6.351571 3.227485 2.150390 12.850382 3.920032 43 H 3.354874 7.336271 8.706453 7.738175 5.801568 44 H 7.157122 2.100975 2.148626 11.960724 4.924214 45 H 4.091572 8.405197 10.096579 5.634337 7.117407 46 H 2.458065 5.626337 7.795158 5.655193 4.718256 47 H 5.835741 9.765870 11.626215 3.488179 8.885239 48 H 4.848432 7.527529 9.715870 3.493030 7.128434 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863940 4.489799 17 C 3.555961 3.645977 1.394717 3.616389 4.904883 18 C 3.670941 4.385952 5.882261 4.290343 2.217115 19 C 4.451206 4.387506 2.448527 4.884601 5.827834 20 C 4.733976 4.805457 2.437880 4.682199 6.159809 21 C 4.826383 2.529662 3.451429 6.031447 5.402816 22 C 3.915480 4.530421 6.172728 4.771735 2.436427 23 C 5.072798 5.079144 2.793636 5.204046 6.524031 24 C 4.935869 5.490882 7.009860 5.344588 3.583562 25 C 5.611928 3.472436 4.080327 6.529031 6.168006 26 C 6.158718 6.669443 8.315892 6.586320 4.723247 27 C 5.211496 5.672494 6.991395 5.420212 4.117481 28 C 7.349478 7.778511 9.410142 7.667372 5.971333 29 C 6.572349 6.939408 8.257709 6.687177 5.502446 30 C 7.529360 7.897894 9.386780 7.713440 6.299076 31 C 8.909713 9.220035 10.687380 9.026533 7.716496 32 H 1.094018 2.828862 2.627416 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173572 2.617415 34 H 2.742322 1.089220 2.867182 4.223691 3.050076 35 H 2.163913 4.176493 3.550952 1.090368 2.747184 36 H 2.171226 4.247188 2.714190 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769857 3.749316 39 H 3.734439 3.886456 2.127910 3.601468 4.925732 40 H 5.168282 5.065819 3.424042 5.673236 6.472392 41 H 5.612474 5.716066 3.422344 5.377190 7.015081 42 H 4.980530 2.865936 3.743288 6.268887 5.552629 43 H 4.951116 5.401024 7.171636 5.816152 3.496374 44 H 6.468724 4.455439 4.879420 7.253234 7.020774 45 H 6.341744 6.891250 8.599827 6.866366 4.849569 46 H 4.559772 5.025188 6.126402 4.693543 3.710011 47 H 8.288352 8.705808 10.403391 8.627834 6.867910 48 H 7.036806 7.339252 8.492008 7.036293 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621691 6.789944 0.000000 19 C 1.383619 2.782380 7.983395 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487645 4.161114 6.813698 4.212250 4.793781 22 C 6.644310 7.271886 1.367388 7.998521 8.540137 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888429 7.760682 1.475648 9.242659 9.133608 25 C 4.662732 4.193654 7.295980 5.277357 4.855282 26 C 9.112956 9.125330 2.510954 10.478905 10.492749 27 C 8.055417 7.514511 2.481610 9.363043 8.893302 28 C 10.298860 10.110881 3.780989 11.657807 11.491552 29 C 9.372049 8.678056 3.761301 10.661670 10.045540 30 C 10.417475 9.913675 4.270407 11.743427 11.291781 31 C 11.764026 11.132013 5.706262 13.075049 12.499817 32 H 2.754741 3.832058 4.311445 3.978486 4.800764 33 H 4.136268 4.474362 3.591168 5.461129 5.727015 34 H 2.925696 4.169653 4.659787 4.208704 5.169071 35 H 4.587815 3.832100 4.098127 5.611671 4.994785 36 H 3.412829 2.987128 5.353030 4.197487 3.843643 37 H 4.583984 4.616384 4.323886 5.549636 5.573303 38 H 4.000693 2.892916 4.896595 5.052338 4.206133 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638631 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383808 4.640787 7.060582 4.035267 5.154153 43 H 7.560145 8.308706 2.211073 8.903833 9.563796 44 H 5.548155 4.734372 8.026715 6.045167 5.287501 45 H 9.254171 9.528921 2.741254 10.620369 10.868867 46 H 7.274310 6.540512 2.666888 8.539914 7.911087 47 H 11.240569 11.147394 4.656993 12.607117 12.525800 48 H 9.695891 8.747342 4.628862 10.931744 10.082741 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793712 8.833709 0.000000 24 C 7.811191 2.540008 9.774901 0.000000 25 C 2.087925 7.700462 5.339130 7.992486 0.000000 26 C 8.931691 3.037012 11.082748 1.399785 9.188729 27 C 7.878862 3.763279 9.707793 1.399728 7.698436 28 C 9.957232 4.417220 12.178451 2.421144 10.001370 29 C 9.021466 4.947071 10.936438 2.420534 8.646717 30 C 9.999507 5.212816 12.114636 2.794989 9.757183 31 C 11.228835 6.624938 13.385377 4.230869 10.833828 32 H 4.830908 4.224761 4.834283 5.692923 5.969447 33 H 3.244510 3.825833 6.113913 4.578391 3.881780 34 H 2.647958 4.482016 5.158034 5.913711 4.134851 35 H 6.334694 4.872578 5.753838 4.900578 6.506169 36 H 6.022776 5.793865 4.352254 6.403380 6.492632 37 H 6.910360 4.664224 5.962949 5.391187 7.550671 38 H 3.711069 5.643506 5.102304 5.563316 3.195962 39 H 4.619199 7.250467 3.371472 7.377851 4.220331 40 H 4.692914 8.503460 2.160548 9.962311 5.997878 41 H 5.606969 9.411276 2.142773 9.805369 5.342044 42 H 1.080417 6.904652 4.870590 8.178540 3.147410 43 H 7.598907 1.079762 9.802713 2.944436 8.502102 44 H 3.131663 8.541805 5.902462 8.587395 1.080221 45 H 9.148733 2.750420 11.338873 2.161119 9.630535 46 H 7.193495 4.020112 8.789920 2.144556 6.896685 47 H 10.856464 5.083088 13.175907 3.404638 10.961729 48 H 9.290769 5.885383 11.076364 3.404059 8.677809 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138672 8.075136 7.516939 8.387213 33 H 5.718887 4.781728 6.787736 6.016464 6.916979 34 H 6.978596 6.316744 8.182740 7.624239 8.468835 35 H 6.199240 4.730647 7.145888 5.910369 7.024099 36 H 7.666254 6.397419 8.729705 7.633906 8.718031 37 H 6.498513 5.637203 7.608766 6.883621 7.779303 38 H 6.920272 5.145044 7.755583 6.216080 7.451806 39 H 8.770522 6.954163 9.648412 8.025157 9.319319 40 H 11.140762 10.190216 12.368412 11.516041 12.542564 41 H 11.187058 9.438280 12.113412 10.512169 11.808691 42 H 9.231432 8.412814 10.340167 9.614045 10.515587 43 H 2.935190 4.300482 4.264965 5.302325 5.289533 44 H 9.786371 8.143455 10.491199 8.971896 10.120363 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229790 3.324486 0.000000 34 H 9.832302 2.600313 1.779572 0.000000 35 H 8.272751 3.058828 4.255716 4.717505 0.000000 36 H 10.003917 2.497819 4.736511 4.539452 1.776682 37 H 9.097590 2.479705 4.891963 4.857301 1.774825 38 H 8.616315 4.034446 2.553443 3.474544 3.463091 39 H 10.468853 4.281077 4.507418 4.623639 3.497840 40 H 13.900835 4.514715 6.141011 4.682634 6.493130 41 H 12.953334 5.773586 6.576041 6.170920 5.545559 42 H 11.793788 4.750614 3.640969 2.545055 6.731803 43 H 6.630677 5.161704 4.657631 5.256093 5.930997 44 H 11.101083 6.907146 4.770756 5.186336 7.115285 45 H 4.585070 6.837370 5.980144 7.034220 6.637971 46 H 4.601957 5.569607 4.236613 5.782525 3.917358 47 H 2.672986 8.953390 7.704759 9.042240 8.149799 48 H 2.675109 8.045873 6.467079 8.129057 6.150878 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967245 4.805641 0.000000 39 H 3.106223 4.656193 2.418279 0.000000 40 H 5.015878 6.213977 6.027255 4.947688 0.000000 41 H 4.496411 6.265193 4.757435 2.498573 4.295687 42 H 6.249195 7.040893 4.525800 5.268862 4.283324 43 H 6.834166 5.632793 6.630859 8.308561 9.340948 44 H 7.179362 8.307599 3.721488 4.599620 6.795818 45 H 7.954346 6.668998 7.476449 9.284420 11.194588 46 H 5.593530 5.068708 4.187154 5.924878 9.419216 47 H 9.702685 8.500468 8.802335 10.710315 13.280700 48 H 7.897254 7.324898 6.270217 7.989293 11.843341 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454120 7.573245 0.000000 44 H 5.576979 4.162660 9.346171 0.000000 45 H 11.632316 9.326082 2.300786 10.309556 0.000000 46 H 8.412648 7.795624 4.762609 7.313104 4.292191 47 H 13.167652 11.193232 4.724826 11.460980 2.458078 48 H 10.446755 9.977214 6.318512 8.879848 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832807 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0774646337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0352811041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3609 233. 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 3609 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000028 -0.000001423 -0.000000896 2 9 0.000000018 -0.000001012 -0.000000439 3 9 -0.000000073 0.000000730 -0.000000385 4 8 -0.000000043 0.000000759 0.000000131 5 7 0.000000126 -0.000000354 0.000001106 6 7 0.000000092 -0.000000111 -0.000000522 7 7 -0.000000152 0.000000169 0.000001496 8 7 -0.000000073 -0.000000381 0.000001845 9 7 0.000000003 0.000000941 0.000000508 10 6 -0.000000037 0.000000002 -0.000000003 11 6 -0.000000009 -0.000000159 -0.000000771 12 6 -0.000000060 -0.000000516 0.000000480 13 6 -0.000000016 0.000000267 -0.000000176 14 6 -0.000000007 0.000000462 -0.000001329 15 6 -0.000000022 -0.000000611 -0.000000720 16 6 0.000000041 -0.000000279 -0.000000284 17 6 -0.000000030 0.000000932 -0.000000058 18 6 0.000000067 -0.000000531 -0.000000433 19 6 -0.000000039 -0.000000136 -0.000000417 20 6 -0.000000031 0.000001137 -0.000000123 21 6 0.000000058 -0.000000778 0.000001631 22 6 0.000000098 -0.000001368 -0.000000804 23 6 0.000000083 0.000000589 -0.000000304 24 6 -0.000000099 -0.000000273 -0.000000348 25 6 0.000000136 0.000000308 0.000002186 26 6 -0.000000050 -0.000000722 -0.000000416 27 6 -0.000000021 0.000000410 0.000000056 28 6 0.000000041 -0.000000387 -0.000000122 29 6 -0.000000120 0.000000743 0.000000189 30 6 0.000000004 0.000000338 0.000000147 31 6 0.000000036 0.000000654 0.000000274 32 1 0.000000018 -0.000000603 -0.000001032 33 1 -0.000000004 -0.000000585 0.000000630 34 1 0.000000036 -0.000001101 0.000000352 35 1 -0.000000011 0.000000907 -0.000001125 36 1 -0.000000018 0.000000722 -0.000001396 37 1 -0.000000005 0.000000309 -0.000001865 38 1 -0.000000012 0.000000736 0.000000698 39 1 0.000000002 0.000001362 0.000000097 40 1 0.000000016 -0.000000559 -0.000000518 41 1 -0.000000032 0.000001672 -0.000000033 42 1 -0.000000007 -0.000001232 0.000001335 43 1 0.000000025 -0.000001774 -0.000000710 44 1 -0.000000024 0.000000615 0.000002502 45 1 0.000000043 -0.000001228 -0.000000659 46 1 0.000000019 0.000000734 0.000000070 47 1 0.000000031 -0.000000691 -0.000000268 48 1 -0.000000026 0.000001318 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000049 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 64 83 85 88 144 DE= -1.05D-11 DEPred=-1.38D-11 R= 7.60D-01 Trust test= 7.60D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00223 0.00267 0.00299 0.00448 0.00478 Eigenvalues --- 0.00607 0.01062 0.01232 0.01523 0.01617 Eigenvalues --- 0.01746 0.01832 0.01930 0.01997 0.02102 Eigenvalues --- 0.02149 0.02162 0.02173 0.02181 0.02190 Eigenvalues --- 0.02211 0.02213 0.02221 0.02243 0.02273 Eigenvalues --- 0.02280 0.02284 0.02353 0.02397 0.02475 Eigenvalues --- 0.02521 0.02970 0.03395 0.03890 0.04745 Eigenvalues --- 0.04882 0.05093 0.05311 0.05600 0.05687 Eigenvalues --- 0.05693 0.05822 0.06458 0.06707 0.07855 Eigenvalues --- 0.07999 0.08277 0.09058 0.09239 0.12246 Eigenvalues --- 0.13501 0.14271 0.15282 0.15651 0.15687 Eigenvalues --- 0.15920 0.15972 0.15984 0.15990 0.16004 Eigenvalues --- 0.16018 0.16050 0.16105 0.16567 0.16793 Eigenvalues --- 0.17542 0.19139 0.20441 0.21446 0.21929 Eigenvalues --- 0.22455 0.22714 0.22839 0.23436 0.23806 Eigenvalues --- 0.24167 0.24250 0.24549 0.24889 0.25262 Eigenvalues --- 0.25541 0.25901 0.26437 0.27082 0.27296 Eigenvalues --- 0.28464 0.29018 0.29777 0.31332 0.31414 Eigenvalues --- 0.32420 0.32999 0.33683 0.34042 0.34358 Eigenvalues --- 0.34521 0.34603 0.34811 0.34856 0.35269 Eigenvalues --- 0.35422 0.35472 0.35517 0.35537 0.35642 Eigenvalues --- 0.35681 0.35813 0.36054 0.36249 0.36562 Eigenvalues --- 0.37152 0.38699 0.41596 0.42001 0.42388 Eigenvalues --- 0.43016 0.43839 0.44186 0.45995 0.46270 Eigenvalues --- 0.46785 0.47090 0.47468 0.47751 0.47890 Eigenvalues --- 0.48903 0.49293 0.49602 0.50657 0.51620 Eigenvalues --- 0.52738 0.53496 0.55135 0.56386 0.60791 Eigenvalues --- 0.62875 0.64717 1.27495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.67337397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22973662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 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1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 0.00000 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-0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.019589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719746 2.594763 2 9 0 -3.548497 -0.954817 1.778538 3 9 0 -6.994541 -0.945057 -1.382969 4 8 0 -0.814693 0.222559 -1.278042 5 7 0 -2.097925 2.014386 0.698554 6 7 0 1.549804 -1.063097 0.252818 7 7 0 -1.832654 2.723060 -0.422946 8 7 0 -3.638095 3.568457 0.633357 9 7 0 8.612127 1.019761 -1.665155 10 6 0 -1.509660 -0.228799 -0.144033 11 6 0 -0.881550 -1.592064 0.276930 12 6 0 -1.347318 0.810979 0.992376 13 6 0 -2.997374 -0.431842 -0.467391 14 6 0 -0.813241 -2.562926 -0.906229 15 6 0 0.483067 -1.423752 0.893566 16 6 0 -3.942578 -0.781190 0.494768 17 6 0 -3.470312 -0.266435 -1.769007 18 6 0 2.649736 -0.992372 1.080794 19 6 0 -5.287167 -0.959072 0.221202 20 6 0 -4.810827 -0.435689 -2.096695 21 6 0 -3.181624 2.524976 1.303381 22 6 0 2.404306 -1.311119 2.387666 23 6 0 -5.698483 -0.778898 -1.090256 24 6 0 3.943150 -0.575762 0.505420 25 6 0 -2.782818 3.642500 -0.414619 26 6 0 5.141581 -0.714016 1.215381 27 6 0 3.975142 -0.026181 -0.781505 28 6 0 6.343816 -0.303515 0.662316 29 6 0 5.172777 0.385711 -1.344600 30 6 0 6.363270 0.250417 -0.622590 31 6 0 7.607135 0.675881 -1.200116 32 1 0 -1.539519 -2.010877 1.044098 33 1 0 -0.290306 1.069766 1.080915 34 1 0 -1.705002 0.422728 1.945122 35 1 0 -0.146079 -2.170519 -1.674222 36 1 0 -1.805662 -2.709226 -1.339297 37 1 0 -0.434487 -3.531966 -0.572729 38 1 0 -0.993013 1.173755 -1.371727 39 1 0 -2.753571 -0.004815 -2.537707 40 1 0 -5.985369 -1.226384 1.003884 41 1 0 -5.166846 -0.304955 -3.111200 42 1 0 -3.589760 2.111664 2.214369 43 1 0 3.087510 -1.316078 3.223784 44 1 0 -2.853440 4.391689 -1.189607 45 1 0 5.144382 -1.157997 2.204971 46 1 0 3.046673 0.073419 -1.331430 47 1 0 7.268798 -0.414954 1.216589 48 1 0 5.191277 0.813227 -2.340718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606271 4.266448 6.290061 0.000000 5 N 5.064282 3.476592 6.088340 2.960449 0.000000 6 N 2.560557 5.322803 8.700320 3.096335 4.793278 7 N 5.959229 4.617081 6.404827 2.831950 1.352905 8 N 7.145826 4.666848 5.975208 4.777036 2.188951 9 N 9.352720 12.792137 15.732395 9.468386 11.012794 10 C 3.850655 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390662 3.829337 12 C 3.656322 2.929382 6.373151 2.405145 1.448424 13 C 5.007418 2.370957 4.132677 2.418572 2.855253 14 C 3.925548 4.156395 6.407281 2.810191 5.017722 15 C 1.747183 4.154105 7.831117 3.018344 4.303528 16 C 5.225521 1.354072 3.587092 3.732832 3.355521 17 C 6.241880 3.614563 3.609674 2.744535 3.629662 18 C 2.536185 6.237496 9.954118 4.363764 5.632672 19 C 6.530946 2.334156 2.342795 4.862819 4.386409 20 C 7.387513 4.108576 2.353183 4.131897 4.601752 21 C 5.927794 3.531194 5.813428 4.191328 1.341984 22 C 1.717087 5.994485 10.133608 5.113857 5.846552 23 C 7.486021 3.589340 1.339051 4.988946 4.895538 24 C 3.984184 7.608501 11.105650 5.143454 6.575770 25 C 7.091336 5.150876 6.302539 4.039185 2.087819 26 C 4.712211 8.711635 12.413310 6.524686 7.753821 27 C 4.967131 8.001334 11.024521 4.821923 6.575458 28 C 6.085796 9.976373 13.509499 7.435455 8.754255 29 C 6.286277 9.360108 12.239936 5.990062 7.725941 30 C 6.763711 10.269427 13.432738 7.207880 8.743502 31 C 8.195601 11.661033 14.692509 8.434379 9.979216 32 H 2.780061 2.385510 6.064972 3.302415 4.078476 33 H 3.339794 3.898901 7.421389 2.560746 2.075090 34 H 3.322139 2.307348 6.397363 3.349851 2.059538 35 H 4.385136 4.997593 6.963334 2.516113 5.191647 36 H 4.794220 3.979488 5.480754 3.095341 5.152744 37 H 3.836518 4.676239 7.098091 3.839073 5.928339 38 H 5.209760 4.580992 6.364576 0.972290 2.492700 39 H 6.446275 4.490477 4.494808 2.323296 3.870456 40 H 6.937737 2.571416 2.606653 5.834596 5.070309 41 H 8.340402 5.191427 2.595570 4.751839 5.414041 42 H 5.801139 3.097573 5.820389 4.844239 2.129021 43 H 2.454608 6.801164 11.090878 6.153131 6.660144 44 H 8.040645 6.154520 6.757734 4.641762 3.128502 45 H 4.447793 8.705704 12.659863 7.039026 8.048872 46 H 4.889543 7.363793 10.092866 3.864614 5.861321 47 H 6.789966 10.845327 14.507982 8.483656 9.690488 48 H 7.106665 9.822317 12.349211 6.127793 7.988268 6 7 8 9 10 6 N 0.000000 7 N 5.121784 0.000000 8 N 6.964941 2.256122 0.000000 9 N 7.608766 10.655410 12.721908 0.000000 10 C 3.195914 2.982548 4.421959 10.311319 0.000000 11 C 2.488347 4.473782 5.861446 10.036096 1.558918 12 C 3.528800 2.427909 3.602809 10.310025 1.548845 13 C 4.646936 3.363325 4.198161 11.761050 1.535929 14 C 3.029334 5.405037 6.924159 10.111834 2.552272 15 C 1.295592 4.928674 6.478722 8.865632 2.544698 16 C 5.504932 4.192106 4.362493 12.865819 2.575323 17 C 5.470285 3.664817 4.528344 12.151149 2.546784 18 C 1.378549 6.013110 7.780628 6.865786 4.402707 19 C 6.837836 5.089861 4.836096 14.165610 3.864744 20 C 6.809661 4.652811 4.986147 13.508525 3.841014 21 C 6.030288 2.199810 1.321419 12.254406 3.531820 22 C 2.312848 6.490452 7.962315 7.771448 4.785400 23 C 7.377146 5.258674 5.110336 14.434654 4.329455 24 C 2.455484 6.715951 8.640960 5.390403 5.502300 25 C 6.431154 1.322214 1.354708 11.759566 4.084251 26 C 3.734869 7.945915 9.785756 4.831994 6.806060 27 C 2.833246 6.435635 8.537250 4.834921 5.525440 28 C 4.871058 8.785933 10.706613 3.509047 7.895118 29 C 4.216244 7.442359 9.574635 3.511966 6.817180 30 C 5.065679 8.563118 10.611979 2.595418 7.902006 31 C 6.467327 9.690436 11.755161 1.159536 9.222240 32 H 3.326910 4.964707 5.975089 10.935298 2.142043 33 H 2.936129 2.715478 4.201364 9.316475 2.161850 34 H 3.957946 3.303872 3.918314 10.946858 2.197092 35 H 2.795690 5.325162 7.103164 9.321166 2.823315 36 H 4.062478 5.509099 6.830701 11.069863 2.769258 37 H 3.273263 6.411135 7.882496 10.185914 3.500098 38 H 3.756138 2.001382 4.092849 9.610855 1.934247 39 H 5.236987 3.572339 4.858631 11.445095 2.706872 40 H 7.574272 5.905844 5.351400 15.008525 4.727034 41 H 7.550151 5.245228 5.600188 13.917831 4.710083 42 H 6.351528 3.227485 2.150391 12.850253 3.920031 43 H 3.354874 7.336300 8.706478 7.738170 5.801581 44 H 7.157083 2.100975 2.148626 11.960572 4.924214 45 H 4.091565 8.405213 10.096596 5.634338 7.117410 46 H 2.458073 5.626169 7.794986 5.655194 4.718201 47 H 5.835737 9.765841 11.626179 3.488179 8.885228 48 H 4.848437 7.527345 9.715669 3.493030 7.128380 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082942 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863952 4.489795 17 C 3.555958 3.645978 1.394717 3.616391 4.904884 18 C 3.670941 4.385925 5.882255 4.290351 2.217115 19 C 4.451207 4.387505 2.448527 4.884614 5.827830 20 C 4.733974 4.805458 2.437880 4.682204 6.159809 21 C 4.826382 2.529662 3.451428 6.031448 5.402811 22 C 3.915480 4.530432 6.172732 4.771727 2.436427 23 C 5.072798 5.079143 2.793636 5.204057 6.524028 24 C 4.935869 5.490831 7.009846 5.344607 3.583562 25 C 5.611927 3.472435 4.080329 6.529030 6.168004 26 C 6.158714 6.669419 8.315884 6.586320 4.723245 27 C 5.211500 5.672396 6.991367 5.420263 4.117482 28 C 7.349476 7.778470 9.410129 7.667382 5.971331 29 C 6.572353 6.939304 8.257678 6.687230 5.502447 30 C 7.529361 7.897817 9.386757 7.713473 6.299076 31 C 8.909714 9.219951 10.687354 9.026571 7.716496 32 H 1.094018 2.828867 2.627411 2.153140 2.111452 33 H 2.842763 1.091827 3.461256 4.173567 2.617411 34 H 2.742321 1.089221 2.867182 4.223692 3.050066 35 H 2.163913 4.176488 3.550960 1.090368 2.747184 36 H 2.171227 4.247190 2.714199 1.092635 3.446216 37 H 2.164487 4.705739 4.023711 1.092572 2.726993 38 H 3.221839 2.417875 2.722724 3.769853 3.749321 39 H 3.734435 3.886458 2.127910 3.601463 4.925734 40 H 5.168283 5.065816 3.424042 5.673251 6.472387 41 H 5.612471 5.716068 3.422344 5.377193 7.015082 42 H 4.980530 2.865937 3.743285 6.268890 5.552622 43 H 4.951116 5.401042 7.171642 5.816141 3.496374 44 H 6.468723 4.455439 4.879423 7.253233 7.020773 45 H 6.341736 6.891258 8.599826 6.866344 4.849564 46 H 4.559779 5.025060 6.126365 4.693618 3.710014 47 H 8.288348 8.705782 10.403382 8.627833 6.867908 48 H 7.036812 7.339124 8.491970 7.036363 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621679 6.789944 0.000000 19 C 1.383619 2.782381 7.983385 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487641 4.161116 6.813667 4.212246 4.793783 22 C 6.644307 7.271893 1.367388 7.998516 8.540141 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888410 7.760677 1.475648 9.242643 9.133604 25 C 4.662732 4.193661 7.295954 5.277357 4.855289 26 C 9.112943 9.125327 2.510953 10.478894 10.492746 27 C 8.055384 7.514497 2.481610 9.363017 8.893294 28 C 10.298842 10.110876 3.780989 11.657792 11.491548 29 C 9.372012 8.678041 3.761300 10.661641 10.045530 30 C 10.417447 9.913664 4.270407 11.743403 11.291774 31 C 11.763994 11.132000 5.706262 13.075023 12.499809 32 H 2.754738 3.832049 4.311445 3.978481 4.800755 33 H 4.136266 4.474364 3.591136 5.461127 5.727016 34 H 2.925695 4.169654 4.659755 4.208702 5.169072 35 H 4.587827 3.832107 4.098137 5.611686 4.994796 36 H 3.412847 2.987129 5.353037 4.197508 3.843649 37 H 4.583995 4.616384 4.323899 5.549649 5.573307 38 H 4.000693 2.892920 4.896590 5.052339 4.206137 39 H 3.348493 1.083080 6.577580 3.865397 2.147660 40 H 2.151835 3.864705 8.638618 1.082374 3.408568 41 H 3.837791 2.163606 8.896309 3.398124 1.083080 42 H 3.383802 4.640788 7.060549 4.035261 5.154152 43 H 7.560143 8.308715 2.211072 8.903828 9.563801 44 H 5.548155 4.734380 8.026692 6.045168 5.287509 45 H 9.254168 9.528922 2.741253 10.620364 10.868866 46 H 7.274269 6.540494 2.666888 8.539882 7.911076 47 H 11.240556 11.147391 4.656993 12.607105 12.525798 48 H 9.695847 8.747322 4.628862 10.931709 10.082729 21 22 23 24 25 21 C 0.000000 22 C 6.862501 0.000000 23 C 4.793711 8.833707 0.000000 24 C 7.811128 2.540008 9.774892 0.000000 25 C 2.087925 7.700480 5.339134 7.992425 0.000000 26 C 8.931660 3.037014 11.082741 1.399785 9.188701 27 C 7.878735 3.763275 9.707777 1.399728 7.698303 28 C 9.957176 4.417221 12.178443 2.421144 10.001314 29 C 9.021323 4.947066 10.936420 2.420534 8.646562 30 C 9.999400 5.212814 12.114622 2.794988 9.757070 31 C 11.228712 6.624936 13.385362 4.230869 10.833696 32 H 4.830911 4.224760 4.834275 5.692924 5.969449 33 H 3.244511 3.825852 6.113912 4.578329 3.881778 34 H 2.647960 4.482017 5.158034 5.913657 4.134852 35 H 6.334693 4.872573 5.753852 4.900599 6.506165 36 H 6.022782 5.793858 4.352268 6.403396 6.492634 37 H 6.910361 4.664209 5.962958 5.391219 7.550670 38 H 3.711067 5.643528 5.102306 5.563290 3.195960 39 H 4.619203 7.250478 3.371472 7.377850 4.220340 40 H 4.692908 8.503451 2.160548 9.962291 5.997876 41 H 5.606973 9.411282 2.142773 9.805371 5.342054 42 H 1.080417 6.904658 4.870586 8.178477 3.147410 43 H 7.598927 1.079762 9.802712 2.944434 8.502131 44 H 3.131663 8.541826 5.902467 8.587335 1.080221 45 H 9.148746 2.750426 11.338870 2.161119 9.630553 46 H 7.193334 4.020106 8.789901 2.144556 6.896511 47 H 10.856429 5.083091 13.175901 3.404638 10.961695 48 H 9.290588 5.885377 11.076343 3.404059 8.677605 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807957 6.138676 8.075136 7.516943 8.387215 33 H 5.718859 4.781606 6.787687 6.016338 6.916887 34 H 6.978567 6.316649 8.182695 7.624138 8.468757 35 H 6.199238 4.730707 7.145897 5.910430 7.024135 36 H 7.666253 6.397466 8.729714 7.633955 8.718062 37 H 6.498516 5.637282 7.608786 6.883704 7.779357 38 H 6.920264 5.144976 7.755561 6.216005 7.451756 39 H 8.770523 6.954156 9.648411 8.025148 9.319314 40 H 11.140748 10.190186 12.368394 11.516008 12.542537 41 H 11.187059 9.438281 12.113413 10.512169 11.808691 42 H 9.231400 8.412692 10.340111 9.613908 10.515483 43 H 2.935195 4.300474 4.264967 5.302317 5.289528 44 H 9.786345 8.143320 10.491143 8.971735 10.120246 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229691 3.324493 0.000000 34 H 9.832217 2.600320 1.779572 0.000000 35 H 8.272792 3.058827 4.255705 4.717501 0.000000 36 H 10.003953 2.497818 4.736509 4.539458 1.776682 37 H 9.097652 2.479704 4.891959 4.857302 1.774825 38 H 8.616257 4.034447 2.553441 3.474544 3.463087 39 H 10.468846 4.281067 4.507419 4.623640 3.497842 40 H 13.900805 4.514712 6.141008 4.682632 6.493147 41 H 12.953334 5.773575 6.576042 6.170922 5.545569 42 H 11.793669 4.750618 3.640971 2.545056 6.731803 43 H 6.630672 5.161703 4.657658 5.256100 5.930989 44 H 11.100945 6.907147 4.770755 5.186337 7.115281 45 H 4.585071 6.837366 5.980156 7.034222 6.637945 46 H 4.601958 5.569612 4.236454 5.782406 3.917452 47 H 2.672987 8.953389 7.704729 9.042209 8.149797 48 H 2.675109 8.045879 6.466926 8.128934 6.150961 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805638 0.000000 39 H 3.106213 4.656188 2.418285 0.000000 40 H 5.015901 6.213992 6.027255 4.947688 0.000000 41 H 4.496412 6.265194 4.757439 2.498574 4.295687 42 H 6.249203 7.040896 4.525798 5.268864 4.283314 43 H 6.834157 5.632773 6.630887 8.308575 9.340938 44 H 7.179362 8.307597 3.721486 4.599630 6.795817 45 H 7.954324 6.668968 7.476461 9.284423 11.194581 46 H 5.593598 5.068816 4.187055 5.924868 9.419180 47 H 9.702683 8.500472 8.802324 10.710315 13.280685 48 H 7.897321 7.325006 6.270117 7.989281 11.843301 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454128 7.573260 0.000000 44 H 5.576991 4.162660 9.346203 0.000000 45 H 11.632317 9.326093 2.300803 10.309575 0.000000 46 H 8.412648 7.795472 4.762599 7.312928 4.292191 47 H 13.167653 11.193196 4.724831 11.460947 2.458079 48 H 10.446755 9.977042 6.318502 8.879635 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832795 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0789683052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0367847538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 997. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2764 1523. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000011 -0.000001400 -0.000001060 2 9 -0.000000021 -0.000000986 -0.000000434 3 9 0.000000000 0.000000737 -0.000000351 4 8 0.000000067 0.000000653 0.000000182 5 7 -0.000000087 -0.000000409 0.000001358 6 7 0.000000089 -0.000000154 -0.000000573 7 7 0.000000058 0.000000331 0.000001595 8 7 0.000000173 -0.000000429 0.000002128 9 7 -0.000000053 0.000000878 0.000000533 10 6 -0.000000027 0.000000052 0.000000047 11 6 -0.000000029 -0.000000065 -0.000000909 12 6 0.000000076 -0.000000574 0.000000595 13 6 0.000000031 0.000000224 -0.000000355 14 6 -0.000000017 0.000000431 -0.000001388 15 6 -0.000000050 -0.000000539 -0.000000492 16 6 -0.000000078 -0.000000352 -0.000000197 17 6 0.000000040 0.000000956 0.000000019 18 6 -0.000000052 -0.000000636 -0.000000603 19 6 0.000000074 -0.000000137 -0.000000370 20 6 -0.000000101 0.000001095 -0.000000094 21 6 0.000000016 -0.000000830 0.000001443 22 6 0.000000047 -0.000001276 -0.000000560 23 6 -0.000000012 0.000000596 -0.000000388 24 6 0.000000141 -0.000000309 -0.000000280 25 6 -0.000000158 0.000000238 0.000001939 26 6 0.000000079 -0.000000612 -0.000000410 27 6 -0.000000008 0.000000447 -0.000000051 28 6 -0.000000097 -0.000000381 -0.000000187 29 6 0.000000089 0.000000688 0.000000249 30 6 0.000000001 0.000000367 0.000000030 31 6 -0.000000071 0.000000649 0.000000347 32 1 0.000000062 -0.000000586 -0.000001005 33 1 0.000000017 -0.000000615 0.000000650 34 1 0.000000008 -0.000001039 0.000000239 35 1 -0.000000022 0.000000904 -0.000001108 36 1 -0.000000024 0.000000730 -0.000001420 37 1 -0.000000019 0.000000287 -0.000001864 38 1 -0.000000086 0.000000739 0.000000709 39 1 -0.000000033 0.000001400 0.000000101 40 1 0.000000003 -0.000000586 -0.000000561 41 1 -0.000000042 0.000001695 -0.000000059 42 1 0.000000024 -0.000001199 0.000001212 43 1 0.000000058 -0.000001751 -0.000000726 44 1 -0.000000014 0.000000670 0.000002461 45 1 0.000000002 -0.000001201 -0.000000613 46 1 -0.000000036 0.000000699 0.000000035 47 1 0.000000023 -0.000000636 -0.000000246 48 1 -0.000000031 0.000001235 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002461 RMS 0.000000701 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 0.000000056 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 64 83 85 88 145 DE= 3.50D-11 DEPred=-3.02D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00265 0.00331 0.00435 0.00479 Eigenvalues --- 0.00590 0.01050 0.01212 0.01523 0.01621 Eigenvalues --- 0.01747 0.01833 0.01945 0.01997 0.02102 Eigenvalues --- 0.02148 0.02161 0.02174 0.02181 0.02193 Eigenvalues --- 0.02211 0.02213 0.02225 0.02243 0.02273 Eigenvalues --- 0.02280 0.02284 0.02354 0.02413 0.02463 Eigenvalues --- 0.02522 0.02972 0.03416 0.03890 0.04762 Eigenvalues --- 0.04888 0.05103 0.05350 0.05605 0.05686 Eigenvalues --- 0.05732 0.05819 0.06456 0.06729 0.07871 Eigenvalues --- 0.08050 0.08279 0.09229 0.09294 0.12244 Eigenvalues --- 0.13450 0.14195 0.15283 0.15650 0.15716 Eigenvalues --- 0.15921 0.15972 0.15985 0.15991 0.16005 Eigenvalues --- 0.16018 0.16048 0.16108 0.16564 0.16806 Eigenvalues --- 0.17573 0.19080 0.20487 0.21592 0.21932 Eigenvalues --- 0.22475 0.22753 0.22833 0.23437 0.23787 Eigenvalues --- 0.24163 0.24271 0.24547 0.24892 0.25227 Eigenvalues --- 0.25562 0.25896 0.26440 0.27089 0.27287 Eigenvalues --- 0.28426 0.28736 0.29743 0.31345 0.31422 Eigenvalues --- 0.32239 0.33001 0.33751 0.34108 0.34399 Eigenvalues --- 0.34540 0.34608 0.34783 0.34852 0.35264 Eigenvalues --- 0.35417 0.35488 0.35528 0.35577 0.35642 Eigenvalues --- 0.35678 0.35856 0.36108 0.36210 0.36581 Eigenvalues --- 0.36830 0.38727 0.41516 0.42200 0.42495 Eigenvalues --- 0.42979 0.43913 0.44150 0.45970 0.46275 Eigenvalues --- 0.46794 0.47104 0.47502 0.47770 0.47883 Eigenvalues --- 0.48926 0.49281 0.49699 0.50681 0.51604 Eigenvalues --- 0.52805 0.53493 0.55184 0.56337 0.60786 Eigenvalues --- 0.63419 0.65457 1.27561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-7.35941279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22355729D-03 Quartic linear search produced a step of -0.77631. Iteration 1 RMS(Cart)= 0.00004995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 -0.00000 0.00000 -0.00000 1.90866 A27 2.14703 0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 0.00000 -0.00000 2.00299 A46 2.07106 0.00000 -0.00000 0.00000 -0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 -0.00000 0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A55 2.14066 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 -0.00000 -0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 0.00000 1.92168 A58 2.11217 0.00000 -0.00000 0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 -0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 0.00000 -0.00000 0.00000 -0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 -0.00000 0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 0.00000 2.10063 A71 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 -0.00000 0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 A76 2.10111 -0.00000 -0.00000 0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 -0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 -0.00000 -0.00000 0.00000 -0.00000 2.10042 A80 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A81 2.09483 0.00000 -0.00000 -0.00000 -0.00000 2.09483 A82 2.09284 -0.00000 -0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 -0.00000 0.00000 2.09552 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D1 0.00690 0.00000 0.00000 -0.00000 0.00000 0.00690 D2 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D3 -0.00598 -0.00000 -0.00000 0.00000 -0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 -0.00000 0.00000 3.12240 D5 -2.82729 0.00000 -0.00000 -0.00000 -0.00001 -2.82730 D6 -0.74197 -0.00000 -0.00000 -0.00000 -0.00001 -0.74198 D7 1.37386 -0.00000 -0.00000 -0.00000 -0.00001 1.37385 D8 3.03543 -0.00000 -0.00000 0.00000 0.00000 3.03543 D9 0.01182 -0.00000 -0.00000 0.00000 -0.00000 0.01182 D10 -1.03352 -0.00000 0.00000 0.00000 0.00000 -1.03352 D11 1.04952 0.00000 0.00000 0.00000 0.00000 1.04953 D12 3.11567 -0.00000 0.00000 0.00000 0.00000 3.11568 D13 1.96259 -0.00000 0.00000 0.00000 0.00000 1.96260 D14 -2.23755 0.00000 0.00000 0.00000 0.00000 -2.23755 D15 -0.17140 -0.00000 0.00000 0.00000 0.00000 -0.17139 D16 -0.01814 -0.00000 -0.00000 0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02637 -0.00000 -0.00000 0.00000 -0.00000 -3.02637 D19 0.11947 0.00000 -0.00000 0.00000 -0.00000 0.11947 D20 -0.00572 -0.00000 -0.00000 0.00000 -0.00000 -0.00572 D21 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D22 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D23 -3.12672 -0.00000 -0.00000 0.00000 -0.00000 -3.12672 D24 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 -0.00000 0.00000 0.00000 3.13375 D26 0.01559 0.00000 0.00000 -0.00000 0.00000 0.01559 D27 -3.13047 0.00000 0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00833 -0.00000 -0.00000 0.00000 -0.00000 -0.00833 D29 3.13915 0.00000 -0.00000 -0.00000 -0.00000 3.13915 D30 -0.90220 -0.00000 -0.00001 -0.00000 -0.00001 -0.90220 D31 1.26401 0.00000 -0.00001 -0.00000 -0.00001 1.26400 D32 -2.97265 -0.00000 -0.00001 -0.00000 -0.00001 -2.97266 D33 -2.97259 -0.00000 -0.00001 -0.00000 -0.00001 -2.97260 D34 -0.80639 -0.00000 -0.00001 -0.00000 -0.00001 -0.80640 D35 1.24014 -0.00000 -0.00001 -0.00000 -0.00001 1.24014 D36 1.19359 -0.00000 -0.00001 -0.00000 -0.00001 1.19358 D37 -2.92339 -0.00000 -0.00001 -0.00000 -0.00001 -2.92340 D38 -0.87686 -0.00000 -0.00001 -0.00000 -0.00001 -0.87687 D39 1.23723 0.00000 0.00000 -0.00000 0.00000 1.23723 D40 -0.84653 -0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 -0.00000 0.00000 -2.99179 D43 1.20763 -0.00000 -0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 0.00000 -0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96694 -0.00000 0.00000 0.00000 0.00000 -2.96693 D47 1.21022 -0.00000 0.00000 0.00000 0.00000 1.21022 D48 -3.05756 -0.00000 -0.00000 0.00000 -0.00000 -3.05756 D49 0.08104 -0.00000 -0.00000 0.00000 -0.00000 0.08103 D50 1.16396 -0.00000 -0.00000 0.00000 -0.00000 1.16396 D51 -1.98063 -0.00000 -0.00000 0.00000 -0.00000 -1.98063 D52 -0.95431 0.00000 -0.00000 -0.00000 -0.00000 -0.95432 D53 2.18428 0.00000 -0.00000 -0.00000 -0.00000 2.18428 D54 1.11753 -0.00000 0.00000 0.00000 0.00000 1.11753 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07386 0.00000 0.00000 0.00000 0.00000 -3.07386 D57 -1.06752 0.00000 0.00000 0.00000 0.00000 -1.06752 D58 3.11445 0.00000 0.00000 0.00000 0.00000 3.11445 D59 1.02427 0.00000 0.00000 0.00000 0.00000 1.02428 D60 -3.12309 -0.00000 0.00000 0.00000 0.00000 -3.12309 D61 1.05889 -0.00000 0.00000 0.00000 0.00000 1.05889 D62 -1.03129 -0.00000 0.00000 0.00000 0.00000 -1.03129 D63 1.92800 -0.00000 -0.00003 -0.00000 -0.00004 1.92797 D64 -1.21764 -0.00000 -0.00003 -0.00000 -0.00004 -1.21767 D65 -2.17880 -0.00000 -0.00003 -0.00000 -0.00004 -2.17883 D66 0.95875 -0.00000 -0.00003 -0.00000 -0.00004 0.95871 D67 -0.10686 -0.00000 -0.00003 -0.00000 -0.00004 -0.10689 D68 3.03069 -0.00000 -0.00003 -0.00000 -0.00004 3.03065 D69 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D70 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D71 -3.13978 0.00000 0.00000 -0.00000 0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 0.00000 -0.00000 0.00000 0.00000 -3.13606 D74 0.01367 -0.00000 0.00000 0.00000 0.00000 0.01367 D75 0.00273 0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13073 -0.00000 -0.00000 0.00000 0.00000 -3.13073 D77 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D78 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D79 0.00311 -0.00000 -0.00000 0.00000 0.00000 0.00311 D80 -3.13666 -0.00000 -0.00000 0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D83 3.13415 0.00000 -0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D86 -3.12280 0.00000 -0.00000 0.00000 -0.00000 -3.12280 D87 3.13061 0.00000 0.00001 -0.00000 0.00000 3.13062 D88 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93450 -0.00000 -0.00003 0.00000 -0.00003 -2.93453 D90 0.20898 -0.00000 -0.00003 0.00000 -0.00003 0.20895 D91 0.22285 -0.00000 -0.00003 0.00000 -0.00003 0.22282 D92 -2.91685 -0.00000 -0.00003 0.00000 -0.00003 -2.91689 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 -0.00000 0.00000 -0.00000 0.02638 D103 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 -0.00000 0.00000 -0.00000 -3.11710 D105 3.13141 0.00000 0.00000 -0.00000 0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00149 -0.00000 -0.00000 0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.290741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719680 2.594772 2 9 0 -3.548509 -0.954852 1.778523 3 9 0 -6.994527 -0.945086 -1.383013 4 8 0 -0.814691 0.222601 -1.278016 5 7 0 -2.097965 2.014388 0.698589 6 7 0 1.549816 -1.063087 0.252815 7 7 0 -1.832697 2.723077 -0.422902 8 7 0 -3.638152 3.568441 0.633402 9 7 0 8.612161 1.019660 -1.665192 10 6 0 -1.509665 -0.228779 -0.144021 11 6 0 -0.881541 -1.592043 0.276929 12 6 0 -1.347345 0.810987 0.992403 13 6 0 -2.997373 -0.431836 -0.467394 14 6 0 -0.813223 -2.562892 -0.906240 15 6 0 0.483074 -1.423724 0.893568 16 6 0 -3.942580 -0.781211 0.494752 17 6 0 -3.470302 -0.266414 -1.769012 18 6 0 2.649745 -0.992349 1.080794 19 6 0 -5.287165 -0.959105 0.221172 20 6 0 -4.810813 -0.435681 -2.096713 21 6 0 -3.181672 2.524959 1.303417 22 6 0 2.404308 -1.311064 2.387672 23 6 0 -5.698472 -0.778916 -1.090287 24 6 0 3.943163 -0.575762 0.505413 25 6 0 -2.782872 3.642506 -0.414570 26 6 0 5.141587 -0.713974 1.215396 27 6 0 3.975169 -0.026247 -0.781540 28 6 0 6.343827 -0.303499 0.662323 29 6 0 5.172808 0.385619 -1.344642 30 6 0 6.363294 0.250365 -0.622612 31 6 0 7.607164 0.675802 -1.200147 32 1 0 -1.539507 -2.010870 1.044093 33 1 0 -0.290336 1.069786 1.080954 34 1 0 -1.705032 0.422720 1.945141 35 1 0 -0.146061 -2.170471 -1.674227 36 1 0 -1.805641 -2.709195 -1.339311 37 1 0 -0.434462 -3.531932 -0.572749 38 1 0 -0.993028 1.173795 -1.371694 39 1 0 -2.753559 -0.004774 -2.537702 40 1 0 -5.985370 -1.226438 1.003844 41 1 0 -5.166825 -0.304935 -3.111219 42 1 0 -3.589807 2.111633 2.214399 43 1 0 3.087508 -1.316010 3.223793 44 1 0 -2.853499 4.391702 -1.189550 45 1 0 5.144379 -1.157902 2.205010 46 1 0 3.046706 0.073322 -1.331479 47 1 0 7.268803 -0.414906 1.216613 48 1 0 5.191318 0.813084 -2.340782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441142 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606247 4.266449 6.290062 0.000000 5 N 5.064246 3.476596 6.088339 2.960449 0.000000 6 N 2.560556 5.322820 8.700324 3.096342 4.793315 7 N 5.959193 4.617082 6.404820 2.831949 1.352905 8 N 7.145790 4.666853 5.975208 4.777038 2.188951 9 N 9.352721 12.792176 15.732405 9.468408 11.012890 10 C 3.850637 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126262 6.367303 2.390660 3.829338 12 C 3.656288 2.929385 6.373151 2.405144 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855252 14 C 3.925565 4.156384 6.407271 2.810194 5.017722 15 C 1.747183 4.154112 7.831119 3.018337 4.303532 16 C 5.225517 1.354072 3.587092 3.732832 3.355522 17 C 6.241872 3.614563 3.609674 2.744537 3.629659 18 C 2.536185 6.237514 9.954122 4.363761 5.632698 19 C 6.530947 2.334156 2.342795 4.862820 4.386409 20 C 7.387509 4.108576 2.353183 4.131898 4.601749 21 C 5.927760 3.531201 5.813431 4.191330 1.341984 22 C 1.717087 5.994495 10.133612 5.113840 5.846545 23 C 7.486020 3.589340 1.339051 4.988948 4.895537 24 C 3.984184 7.608526 11.105657 5.143461 6.575821 25 C 7.091300 5.150879 6.302533 4.039186 2.087819 26 C 4.712210 8.711653 12.413315 6.524686 7.753848 27 C 4.967133 8.001372 11.024530 4.821948 6.575555 28 C 6.085795 9.976396 13.509505 7.435462 8.754300 29 C 6.286279 9.360149 12.239947 5.990089 7.726049 30 C 6.763712 10.269461 13.432747 7.207898 8.743583 31 C 8.195602 11.661070 14.692518 8.434400 9.979306 32 H 2.780064 2.385508 6.064980 3.302415 4.078474 33 H 3.339751 3.898904 7.421389 2.560744 2.075090 34 H 3.322111 2.307352 6.397363 3.349850 2.059537 35 H 4.385148 4.997585 6.963322 2.516117 5.191650 36 H 4.794234 3.979471 5.480741 3.095346 5.152740 37 H 3.836549 4.676228 7.098081 3.839075 5.928339 38 H 5.209732 4.580992 6.364572 0.972290 2.492701 39 H 6.446264 4.490478 4.494808 2.323299 3.870452 40 H 6.937741 2.571416 2.606653 5.834597 5.070311 41 H 8.340398 5.191427 2.595570 4.751841 5.414037 42 H 5.801109 3.097584 5.820397 4.844242 2.129021 43 H 2.454607 6.801174 11.090882 6.153111 6.660130 44 H 8.040609 6.154521 6.757725 4.641763 3.128502 45 H 4.447791 8.705712 12.659867 7.039019 8.048868 46 H 4.889546 7.363838 10.092877 3.864651 5.861446 47 H 6.789965 10.845345 14.507988 8.483659 9.690519 48 H 7.106667 9.822365 12.349223 6.127829 7.988402 6 7 8 9 10 6 N 0.000000 7 N 5.121819 0.000000 8 N 6.964977 2.256122 0.000000 9 N 7.608766 10.655514 12.722028 0.000000 10 C 3.195930 2.982546 4.421960 10.311349 0.000000 11 C 2.488347 4.473782 5.861448 10.036095 1.558918 12 C 3.528836 2.427910 3.602809 10.310098 1.548845 13 C 4.646945 3.363321 4.198162 11.761073 1.535929 14 C 3.029319 5.405036 6.924158 10.111802 2.552272 15 C 1.295592 4.928676 6.478727 8.865632 2.544698 16 C 5.504943 4.192104 4.362496 12.865847 2.575323 17 C 5.470288 3.664809 4.528342 12.151160 2.546785 18 C 1.378549 6.013134 7.780656 6.865787 4.402715 19 C 6.837844 5.089857 4.836099 14.165633 3.864744 20 C 6.809663 4.652802 4.986146 13.508532 3.841014 21 C 6.030325 2.199810 1.321419 12.254512 3.531821 22 C 2.312847 6.490442 7.962308 7.771449 4.785393 23 C 7.377151 5.258667 5.110336 14.434668 4.329455 24 C 2.455485 6.716001 8.641015 5.390403 5.502317 25 C 6.431189 1.322215 1.354708 11.759684 4.084251 26 C 3.734871 7.945941 9.785786 4.831994 6.806069 27 C 2.833243 6.435737 8.537359 4.834921 5.525473 28 C 4.871060 8.785979 10.706665 3.509047 7.895132 29 C 4.216242 7.442474 9.574760 3.511966 6.817215 30 C 5.065679 8.563204 10.612074 2.595417 7.902032 31 C 6.467326 9.690533 11.755271 1.159536 9.222269 32 H 3.326909 4.964705 5.975089 10.935296 2.142044 33 H 2.936174 2.715480 4.201363 9.316560 2.161850 34 H 3.957982 3.303872 3.918312 10.946932 2.197093 35 H 2.795673 5.325164 7.103166 9.321131 2.823316 36 H 4.062466 5.509094 6.830696 11.069831 2.769256 37 H 3.273241 6.411135 7.882495 10.185863 3.500098 38 H 3.756158 2.001381 4.092850 9.610908 1.934247 39 H 5.236989 3.572329 4.858629 11.445101 2.706873 40 H 7.574282 5.905842 5.351404 15.008552 4.727034 41 H 7.550151 5.245218 5.600185 13.917830 4.710083 42 H 6.351565 3.227485 2.150391 12.850357 3.920034 43 H 3.354874 7.336282 8.706463 7.738173 5.801572 44 H 7.157117 2.100975 2.148626 11.960697 4.924213 45 H 4.091570 8.405208 10.096590 5.634337 7.117409 46 H 2.458068 5.626303 7.795123 5.655193 4.718245 47 H 5.835740 9.765871 11.626214 3.488179 8.885238 48 H 4.848434 7.527492 9.715828 3.493030 7.128423 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890352 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863942 4.489799 17 C 3.555960 3.645977 1.394717 3.616387 4.904883 18 C 3.670941 4.385950 5.882261 4.290344 2.217115 19 C 4.451207 4.387506 2.448527 4.884603 5.827834 20 C 4.733975 4.805457 2.437880 4.682198 6.159809 21 C 4.826384 2.529662 3.451431 6.031448 5.402818 22 C 3.915480 4.530427 6.172730 4.771732 2.436427 23 C 5.072798 5.079143 2.793636 5.204047 6.524031 24 C 4.935869 5.490875 7.009858 5.344591 3.583562 25 C 5.611927 3.472436 4.080326 6.529029 6.168007 26 C 6.158717 6.669443 8.315891 6.586318 4.723247 27 C 5.211497 5.672476 6.991390 5.420223 4.117481 28 C 7.349478 7.778506 9.410141 7.667373 5.971332 29 C 6.572350 6.939389 8.257703 6.687188 5.502446 30 C 7.529361 7.897881 9.386776 7.713446 6.299076 31 C 8.909713 9.220021 10.687375 9.026541 7.716496 32 H 1.094018 2.828865 2.627416 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173571 2.617416 34 H 2.742323 1.089221 2.867183 4.223692 3.050077 35 H 2.163913 4.176492 3.550954 1.090368 2.747183 36 H 2.171226 4.247188 2.714190 1.092635 3.446216 37 H 2.164487 4.705741 4.023705 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769855 3.749319 39 H 3.734437 3.886456 2.127910 3.601464 4.925731 40 H 5.168283 5.065818 3.424042 5.673239 6.472392 41 H 5.612473 5.716067 3.422344 5.377188 7.015081 42 H 4.980533 2.865937 3.743292 6.268891 5.552630 43 H 4.951116 5.401031 7.171639 5.816149 3.496374 44 H 6.468723 4.455439 4.879419 7.253231 7.020775 45 H 6.341742 6.891257 8.599828 6.866359 4.849568 46 H 4.559774 5.025162 6.126395 4.693559 3.710012 47 H 8.288351 8.705807 10.403390 8.627832 6.867910 48 H 7.036808 7.339226 8.492000 7.036308 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621690 6.789945 0.000000 19 C 1.383619 2.782380 7.983395 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487647 4.161117 6.813695 4.212251 4.793785 22 C 6.644312 7.271888 1.367388 7.998522 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888427 7.760681 1.475648 9.242657 9.133607 25 C 4.662731 4.193654 7.295979 5.277355 4.855281 26 C 9.112955 9.125329 2.510953 10.478904 10.492748 27 C 8.055411 7.514508 2.481610 9.363038 8.893300 28 C 10.298858 10.110880 3.780989 11.657805 11.491551 29 C 9.372042 8.678053 3.761301 10.661665 10.045538 30 C 10.417471 9.913673 4.270407 11.743423 11.291780 31 C 11.764020 11.132010 5.706262 13.075045 12.499815 32 H 2.754742 3.832056 4.311445 3.978486 4.800763 33 H 4.136267 4.474362 3.591166 5.461128 5.727015 34 H 2.925697 4.169654 4.659785 4.208704 5.169072 35 H 4.587818 3.832101 4.098127 5.611675 4.994787 36 H 3.412832 2.987125 5.353030 4.197491 3.843641 37 H 4.583985 4.616381 4.323889 5.549638 5.573301 38 H 4.000691 2.892914 4.896598 5.052336 4.206132 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383812 4.640793 7.060579 4.035271 5.154159 43 H 7.560147 8.308708 2.211072 8.903834 9.563798 44 H 5.548153 4.734371 8.026715 6.045163 5.287498 45 H 9.254173 9.528921 2.741253 10.620369 10.868867 46 H 7.274302 6.540508 2.666888 8.539908 7.911085 47 H 11.240568 11.147393 4.656993 12.607116 12.525800 48 H 9.695883 8.747337 4.628862 10.931737 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862496 0.000000 23 C 4.793714 8.833710 0.000000 24 C 7.811182 2.540008 9.774900 0.000000 25 C 2.087925 7.700470 5.339128 7.992478 0.000000 26 C 8.931689 3.037012 11.082747 1.399785 9.188730 27 C 7.878837 3.763278 9.707790 1.399728 7.698411 28 C 9.957225 4.417220 12.178450 2.421144 10.001365 29 C 9.021438 4.947069 10.936434 2.420534 8.646687 30 C 9.999487 5.212815 12.114634 2.794989 9.757164 31 C 11.228812 6.624937 13.385374 4.230869 10.833805 32 H 4.830911 4.224761 4.834282 5.692923 5.969449 33 H 3.244510 3.825841 6.113912 4.578383 3.881780 34 H 2.647959 4.482021 5.158034 5.913703 4.134851 35 H 6.334695 4.872575 5.753841 4.900580 6.506167 36 H 6.022777 5.793863 4.352255 6.403382 6.492629 37 H 6.910361 4.664221 5.962948 5.391194 7.550669 38 H 3.711069 5.643514 5.102301 5.563314 3.195961 39 H 4.619202 7.250469 3.371472 7.377850 4.220332 40 H 4.692914 8.503461 2.160548 9.962308 5.997875 41 H 5.606973 9.411278 2.142773 9.805369 5.342044 42 H 1.080417 6.904657 4.870595 8.178531 3.147410 43 H 7.598915 1.079762 9.802715 2.944436 8.502113 44 H 3.131663 8.541814 5.902458 8.587387 1.080221 45 H 9.148741 2.750421 11.338873 2.161119 9.630547 46 H 7.193462 4.020110 8.789916 2.144556 6.896649 47 H 10.856462 5.083089 13.175907 3.404638 10.961730 48 H 9.290731 5.885381 11.076360 3.404059 8.677767 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138673 8.075136 7.516940 8.387213 33 H 5.718886 4.781705 6.787731 6.016440 6.916963 34 H 6.978595 6.316727 8.182735 7.624220 8.468822 35 H 6.199236 4.730658 7.145887 5.910380 7.024105 36 H 7.666252 6.397428 8.729705 7.633915 8.718036 37 H 6.498512 5.637221 7.608770 6.883640 7.779315 38 H 6.920275 5.145033 7.755583 6.216067 7.451799 39 H 8.770521 6.954161 9.648411 8.025154 9.319317 40 H 11.140761 10.190211 12.368410 11.516035 12.542560 41 H 11.187058 9.438280 12.113411 10.512168 11.808690 42 H 9.231430 8.412791 10.340159 9.614017 10.515568 43 H 2.935191 4.300479 4.264965 5.302322 5.289531 44 H 9.786373 8.143430 10.491195 8.971866 10.120344 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229773 3.324489 0.000000 34 H 9.832288 2.600317 1.779572 0.000000 35 H 8.272758 3.058828 4.255714 4.717505 0.000000 36 H 10.003923 2.497819 4.736510 4.539454 1.776682 37 H 9.097604 2.479704 4.891963 4.857302 1.774825 38 H 8.616306 4.034447 2.553444 3.474545 3.463090 39 H 10.468851 4.281075 4.507418 4.623639 3.497839 40 H 13.900831 4.514716 6.141010 4.682634 6.493134 41 H 12.953333 5.773584 6.576041 6.170921 5.545560 42 H 11.793765 4.750619 3.640969 2.545055 6.731807 43 H 6.630675 5.161704 4.657640 5.256099 5.930993 44 H 11.101059 6.907146 4.770757 5.186336 7.115283 45 H 4.585071 6.837369 5.980153 7.034226 6.637962 46 H 4.601958 5.569609 4.236581 5.782502 3.917377 47 H 2.672987 8.953389 7.704758 9.042239 8.149796 48 H 2.675109 8.045875 6.467048 8.129032 6.150896 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805640 0.000000 39 H 3.106216 4.656189 2.418278 0.000000 40 H 5.015883 6.213979 6.027253 4.947688 0.000000 41 H 4.496407 6.265190 4.757433 2.498573 4.295687 42 H 6.249199 7.040896 4.525801 5.268867 4.283327 43 H 6.834164 5.632789 6.630868 8.308564 9.340949 44 H 7.179357 8.307596 3.721486 4.599620 6.795814 45 H 7.954339 6.668990 7.476456 9.284420 11.194589 46 H 5.593544 5.068733 4.187136 5.924875 9.419210 47 H 9.702682 8.500467 8.802338 10.710314 13.280699 48 H 7.897268 7.324923 6.270198 7.989290 11.843333 41 42 43 44 45 41 H 0.000000 42 H 6.057144 0.000000 43 H 10.454122 7.573252 0.000000 44 H 5.576978 4.162660 9.346183 0.000000 45 H 11.632316 9.326090 2.300790 10.309569 0.000000 46 H 8.412647 7.795593 4.762606 7.313068 4.292191 47 H 13.167652 11.193229 4.724827 11.460982 2.458078 48 H 10.446754 9.977178 6.318509 8.879805 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832804 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775990204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0354154925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.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 -0.000002 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2800 2607. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000001528 -0.000000887 2 9 0.000000025 -0.000000982 -0.000000435 3 9 0.000000007 0.000000747 -0.000000373 4 8 -0.000000078 0.000000667 0.000000154 5 7 -0.000000029 -0.000000424 0.000001271 6 7 -0.000000117 -0.000000113 -0.000000509 7 7 0.000000014 0.000000192 0.000001561 8 7 0.000000022 -0.000000370 0.000002119 9 7 -0.000000017 0.000000922 0.000000505 10 6 0.000000070 0.000000056 -0.000000096 11 6 0.000000007 -0.000000133 -0.000000755 12 6 0.000000022 -0.000000586 0.000000514 13 6 0.000000009 0.000000236 -0.000000075 14 6 0.000000019 0.000000439 -0.000001338 15 6 0.000000106 -0.000000487 -0.000000799 16 6 -0.000000010 -0.000000276 -0.000000326 17 6 -0.000000034 0.000000936 -0.000000076 18 6 -0.000000040 -0.000000630 -0.000000583 19 6 0.000000010 -0.000000138 -0.000000410 20 6 -0.000000022 0.000001134 -0.000000126 21 6 0.000000002 -0.000000710 0.000001424 22 6 0.000000001 -0.000001273 -0.000000616 23 6 -0.000000046 0.000000563 -0.000000262 24 6 0.000000047 -0.000000266 -0.000000283 25 6 -0.000000055 0.000000243 0.000002066 26 6 0.000000090 -0.000000719 -0.000000421 27 6 -0.000000008 0.000000498 -0.000000033 28 6 0.000000010 -0.000000324 -0.000000260 29 6 0.000000073 0.000000740 0.000000224 30 6 0.000000013 0.000000336 0.000000118 31 6 -0.000000118 0.000000618 0.000000384 32 1 -0.000000003 -0.000000524 -0.000001043 33 1 0.000000011 -0.000000617 0.000000640 34 1 0.000000029 -0.000001072 0.000000294 35 1 -0.000000035 0.000000901 -0.000001120 36 1 -0.000000020 0.000000707 -0.000001408 37 1 -0.000000001 0.000000292 -0.000001870 38 1 -0.000000001 0.000000731 0.000000724 39 1 -0.000000010 0.000001378 0.000000079 40 1 0.000000020 -0.000000563 -0.000000552 41 1 -0.000000043 0.000001683 -0.000000054 42 1 0.000000055 -0.000001219 0.000001223 43 1 0.000000054 -0.000001778 -0.000000683 44 1 -0.000000014 0.000000640 0.000002490 45 1 0.000000023 -0.000001225 -0.000000642 46 1 -0.000000035 0.000000705 0.000000056 47 1 -0.000000009 -0.000000671 -0.000000272 48 1 -0.000000036 0.000001264 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002490 RMS 0.000000702 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 0.000000030 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 64 85 88 146 DE= -7.46D-11 DEPred=-3.29D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00235 0.00309 0.00433 0.00481 Eigenvalues --- 0.00591 0.01051 0.01216 0.01522 0.01623 Eigenvalues --- 0.01740 0.01832 0.01938 0.01998 0.02102 Eigenvalues --- 0.02148 0.02161 0.02174 0.02181 0.02191 Eigenvalues --- 0.02211 0.02214 0.02224 0.02243 0.02273 Eigenvalues --- 0.02279 0.02284 0.02352 0.02405 0.02465 Eigenvalues --- 0.02522 0.02971 0.03431 0.03889 0.04753 Eigenvalues --- 0.04881 0.05096 0.05330 0.05602 0.05687 Eigenvalues --- 0.05713 0.05799 0.06458 0.06706 0.07889 Eigenvalues --- 0.07976 0.08276 0.09236 0.09247 0.12246 Eigenvalues --- 0.13454 0.14222 0.15286 0.15649 0.15699 Eigenvalues --- 0.15919 0.15973 0.15985 0.15990 0.16005 Eigenvalues --- 0.16018 0.16053 0.16106 0.16568 0.16807 Eigenvalues --- 0.17553 0.19095 0.20440 0.21505 0.21930 Eigenvalues --- 0.22464 0.22725 0.22825 0.23412 0.23787 Eigenvalues --- 0.24157 0.24256 0.24550 0.24891 0.25236 Eigenvalues --- 0.25545 0.25900 0.26443 0.27090 0.27315 Eigenvalues --- 0.28500 0.28736 0.29741 0.31341 0.31432 Eigenvalues --- 0.32290 0.33007 0.33721 0.34074 0.34365 Eigenvalues --- 0.34522 0.34603 0.34787 0.34850 0.35272 Eigenvalues --- 0.35422 0.35476 0.35527 0.35529 0.35642 Eigenvalues --- 0.35679 0.35829 0.36076 0.36198 0.36584 Eigenvalues --- 0.37006 0.38746 0.41494 0.42077 0.42382 Eigenvalues --- 0.42989 0.43874 0.44159 0.46002 0.46272 Eigenvalues --- 0.46794 0.47137 0.47491 0.47788 0.47888 Eigenvalues --- 0.48949 0.49409 0.49672 0.50658 0.51678 Eigenvalues --- 0.52762 0.53509 0.55147 0.56402 0.60792 Eigenvalues --- 0.63110 0.64928 1.27495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.44444881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59739 0.40261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 -0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 -0.00000 1.95432 A7 1.79069 0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 -0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 -0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 -0.00000 0.00000 -0.00000 2.08224 A40 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 -0.00000 0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 -0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 0.00000 -0.00000 2.20905 A48 2.04733 0.00000 -0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 -0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 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D115 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.145540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719713 2.594767 2 9 0 -3.548504 -0.954838 1.778529 3 9 0 -6.994533 -0.945069 -1.382994 4 8 0 -0.814692 0.222582 -1.278028 5 7 0 -2.097945 2.014386 0.698575 6 7 0 1.549810 -1.063092 0.252816 7 7 0 -1.832676 2.723070 -0.422919 8 7 0 -3.638123 3.568448 0.633386 9 7 0 8.612145 1.019706 -1.665176 10 6 0 -1.509663 -0.228789 -0.144027 11 6 0 -0.881545 -1.592053 0.276928 12 6 0 -1.347332 0.810981 0.992391 13 6 0 -2.997373 -0.431839 -0.467394 14 6 0 -0.813232 -2.562909 -0.906236 15 6 0 0.483071 -1.423738 0.893566 16 6 0 -3.942579 -0.781202 0.494759 17 6 0 -3.470306 -0.266422 -1.769010 18 6 0 2.649740 -0.992359 1.080793 19 6 0 -5.287166 -0.959090 0.221184 20 6 0 -4.810819 -0.435682 -2.096705 21 6 0 -3.181648 2.524966 1.303404 22 6 0 2.404306 -1.311089 2.387669 23 6 0 -5.698477 -0.778906 -1.090274 24 6 0 3.943156 -0.575761 0.505416 25 6 0 -2.782845 3.642504 -0.414588 26 6 0 5.141582 -0.713983 1.215393 27 6 0 3.975158 -0.026225 -0.781528 28 6 0 6.343821 -0.303496 0.662323 29 6 0 5.172795 0.385652 -1.344627 30 6 0 6.363282 0.250389 -0.622603 31 6 0 7.607150 0.675838 -1.200133 32 1 0 -1.539513 -2.010874 1.044094 33 1 0 -0.290321 1.069774 1.080937 34 1 0 -1.705018 0.422721 1.945132 35 1 0 -0.146070 -2.170495 -1.674226 36 1 0 -1.805652 -2.709210 -1.339306 37 1 0 -0.434476 -3.531949 -0.572740 38 1 0 -0.993021 1.173776 -1.371709 39 1 0 -2.753564 -0.004790 -2.537704 40 1 0 -5.985370 -1.226413 1.003860 41 1 0 -5.166834 -0.304939 -3.111211 42 1 0 -3.589784 2.111645 2.214388 43 1 0 3.087508 -1.316042 3.223789 44 1 0 -2.853469 4.391698 -1.189571 45 1 0 5.144378 -1.157928 2.204999 46 1 0 3.046693 0.073351 -1.331464 47 1 0 7.268798 -0.414910 1.216608 48 1 0 5.191301 0.813133 -2.340761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606258 4.266449 6.290061 0.000000 5 N 5.064261 3.476595 6.088340 2.960450 0.000000 6 N 2.560557 5.322812 8.700322 3.096338 4.793297 7 N 5.959208 4.617082 6.404824 2.831950 1.352905 8 N 7.145805 4.666851 5.975209 4.777038 2.188951 9 N 9.352721 12.792158 15.732399 9.468397 11.012844 10 C 3.850645 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367304 2.390661 3.829337 12 C 3.656302 2.929384 6.373151 2.405145 1.448424 13 C 5.007413 2.370958 4.132677 2.418572 2.855253 14 C 3.925557 4.156389 6.407276 2.810194 5.017722 15 C 1.747183 4.154109 7.831118 3.018340 4.303529 16 C 5.225519 1.354072 3.587092 3.732832 3.355522 17 C 6.241876 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237506 9.954120 4.363761 5.632684 19 C 6.530947 2.334156 2.342795 4.862819 4.386410 20 C 7.387511 4.108576 2.353183 4.131897 4.601751 21 C 5.927774 3.531198 5.813430 4.191330 1.341984 22 C 1.717087 5.994491 10.133610 5.113847 5.846545 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608515 11.105654 5.143456 6.575795 25 C 7.091315 5.150878 6.302536 4.039186 2.087819 26 C 4.712210 8.711644 12.413312 6.524684 7.753829 27 C 4.967133 8.001356 11.024525 4.821937 6.575514 28 C 6.085796 9.976385 13.509501 7.435457 8.754273 29 C 6.286279 9.360132 12.239941 5.990077 7.726002 30 C 6.763712 10.269446 13.432742 7.207889 8.743544 31 C 8.195601 11.661053 14.692513 8.434390 9.979263 32 H 2.780062 2.385509 6.064977 3.302415 4.078474 33 H 3.339769 3.898903 7.421389 2.560745 2.075090 34 H 3.322122 2.307351 6.397363 3.349850 2.059537 35 H 4.385142 4.997589 6.963328 2.516117 5.191650 36 H 4.794228 3.979478 5.480747 3.095345 5.152742 37 H 3.836535 4.676232 7.098085 3.839075 5.928339 38 H 5.209745 4.580992 6.364573 0.972290 2.492701 39 H 6.446269 4.490478 4.494808 2.323297 3.870454 40 H 6.937740 2.571416 2.606653 5.834596 5.070311 41 H 8.340400 5.191427 2.595570 4.751840 5.414039 42 H 5.801121 3.097579 5.820394 4.844241 2.129021 43 H 2.454608 6.801169 11.090880 6.153120 6.660133 44 H 8.040624 6.154521 6.757730 4.641764 3.128502 45 H 4.447791 8.705707 12.659865 7.039020 8.048859 46 H 4.889545 7.363820 10.092871 3.864636 5.861397 47 H 6.789965 10.845335 14.507985 8.483655 9.690496 48 H 7.106667 9.822345 12.349217 6.127814 7.988347 6 7 8 9 10 6 N 0.000000 7 N 5.121801 0.000000 8 N 6.964959 2.256122 0.000000 9 N 7.608766 10.655465 12.721971 0.000000 10 C 3.195922 2.982548 4.421960 10.311335 0.000000 11 C 2.488347 4.473782 5.861447 10.036096 1.558918 12 C 3.528818 2.427909 3.602809 10.310063 1.548845 13 C 4.646940 3.363324 4.198163 11.761062 1.535929 14 C 3.029327 5.405038 6.924160 10.111818 2.552272 15 C 1.295592 4.928674 6.478724 8.865632 2.544698 16 C 5.504938 4.192105 4.362495 12.865834 2.575323 17 C 5.470286 3.664813 4.528344 12.151154 2.546784 18 C 1.378549 6.013120 7.780640 6.865787 4.402710 19 C 6.837840 5.089860 4.836099 14.165622 3.864745 20 C 6.809662 4.652806 4.986148 13.508528 3.841014 21 C 6.030306 2.199810 1.321419 12.254462 3.531821 22 C 2.312847 6.490443 7.962307 7.771449 4.785395 23 C 7.377149 5.258671 5.110337 14.434661 4.329455 24 C 2.455485 6.715976 8.640987 5.390403 5.502309 25 C 6.431171 1.322215 1.354708 11.759628 4.084251 26 C 3.734871 7.945922 9.785764 4.831994 6.806063 27 C 2.833244 6.435693 8.537312 4.834921 5.525459 28 C 4.871059 8.785951 10.706633 3.509047 7.895124 29 C 4.216243 7.442424 9.574706 3.511966 6.817200 30 C 5.065679 8.563162 10.612028 2.595417 7.902019 31 C 6.467326 9.690487 11.755218 1.159536 9.222255 32 H 3.326910 4.964705 5.975088 10.935297 2.142043 33 H 2.936151 2.715479 4.201363 9.316520 2.161850 34 H 3.957964 3.303872 3.918313 10.946897 2.197092 35 H 2.795682 5.325165 7.103167 9.321148 2.823316 36 H 4.062472 5.509098 6.830699 11.069847 2.769258 37 H 3.273253 6.411136 7.882496 10.185889 3.500098 38 H 3.756148 2.001382 4.092850 9.610883 1.934247 39 H 5.236987 3.572334 4.858631 11.445097 2.706873 40 H 7.574278 5.905844 5.351403 15.008539 4.727035 41 H 7.550151 5.245223 5.600187 13.917829 4.710083 42 H 6.351547 3.227485 2.150390 12.850308 3.920033 43 H 3.354874 7.336287 8.706465 7.738172 5.801575 44 H 7.157100 2.100975 2.148626 11.960637 4.924214 45 H 4.091569 8.405199 10.096580 5.634337 7.117407 46 H 2.458069 5.626251 7.795069 5.655193 4.718227 47 H 5.835739 9.765848 11.626187 3.488178 8.885231 48 H 4.848434 7.527431 9.715763 3.493030 7.128405 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489797 17 C 3.555959 3.645978 1.394717 3.616390 4.904884 18 C 3.670941 4.385936 5.882257 4.290349 2.217115 19 C 4.451207 4.387506 2.448527 4.884608 5.827832 20 C 4.733975 4.805458 2.437880 4.682201 6.159809 21 C 4.826383 2.529662 3.451430 6.031448 5.402814 22 C 3.915480 4.530427 6.172730 4.771731 2.436427 23 C 5.072799 5.079144 2.793636 5.204052 6.524030 24 C 4.935869 5.490853 7.009852 5.344600 3.583562 25 C 5.611927 3.472436 4.080329 6.529031 6.168005 26 C 6.158717 6.669427 8.315887 6.586323 4.723246 27 C 5.211498 5.672442 6.991379 5.420240 4.117482 28 C 7.349478 7.778485 9.410134 7.667381 5.971332 29 C 6.572351 6.939352 8.257692 6.687206 5.502446 30 C 7.529361 7.897850 9.386767 7.713460 6.299076 31 C 8.909714 9.219988 10.687365 9.026555 7.716496 32 H 1.094018 2.828864 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617412 34 H 2.742321 1.089220 2.867182 4.223691 3.050071 35 H 2.163913 4.176491 3.550957 1.090368 2.747184 36 H 2.171227 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769855 3.749320 39 H 3.734437 3.886457 2.127910 3.601465 4.925732 40 H 5.168283 5.065818 3.424042 5.673244 6.472390 41 H 5.612473 5.716067 3.422344 5.377192 7.015082 42 H 4.980531 2.865937 3.743289 6.268890 5.552625 43 H 4.951116 5.401034 7.171640 5.816146 3.496374 44 H 6.468724 4.455439 4.879422 7.253234 7.020773 45 H 6.341741 6.891250 8.599826 6.866359 4.849567 46 H 4.559775 5.025122 6.126382 4.693581 3.710012 47 H 8.288351 8.705789 10.403384 8.627837 6.867909 48 H 7.036809 7.339184 8.491987 7.036330 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621684 6.789944 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487645 4.161117 6.813679 4.212249 4.793785 22 C 6.644309 7.271890 1.367388 7.998519 8.540139 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888419 7.760679 1.475648 9.242650 9.133605 25 C 4.662732 4.193658 7.295965 5.277357 4.855285 26 C 9.112948 9.125327 2.510953 10.478899 10.492747 27 C 8.055399 7.514502 2.481610 9.363029 8.893297 28 C 10.298850 10.110877 3.780989 11.657798 11.491549 29 C 9.372029 8.678047 3.761301 10.661654 10.045534 30 C 10.417460 9.913668 4.270407 11.743414 11.291776 31 C 11.764008 11.132004 5.706262 13.075034 12.499811 32 H 2.754740 3.832054 4.311445 3.978484 4.800760 33 H 4.136267 4.474363 3.591149 5.461128 5.727016 34 H 2.925696 4.169654 4.659769 4.208703 5.169072 35 H 4.587822 3.832105 4.098133 5.611680 4.994792 36 H 3.412838 2.987128 5.353035 4.197498 3.843645 37 H 4.583989 4.616384 4.323896 5.549642 5.573304 38 H 4.000692 2.892916 4.896592 5.052337 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383808 4.640791 7.060562 4.035267 5.154156 43 H 7.560145 8.308711 2.211072 8.903831 9.563799 44 H 5.548154 4.734376 8.026702 6.045166 5.287504 45 H 9.254169 9.528920 2.741253 10.620366 10.868866 46 H 7.274288 6.540502 2.666888 8.539897 7.911080 47 H 11.240561 11.147391 4.656993 12.607110 12.525798 48 H 9.695868 8.747330 4.628862 10.931725 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793713 8.833708 0.000000 24 C 7.811155 2.540008 9.774896 0.000000 25 C 2.087925 7.700472 5.339132 7.992451 0.000000 26 C 8.931669 3.037013 11.082744 1.399785 9.188709 27 C 7.878794 3.763278 9.707784 1.399728 7.698365 28 C 9.957195 4.417220 12.178446 2.421144 10.001334 29 C 9.021389 4.947069 10.936427 2.420534 8.646633 30 C 9.999445 5.212815 12.114628 2.794989 9.757119 31 C 11.228764 6.624937 13.385368 4.230869 10.833753 32 H 4.830910 4.224760 4.834280 5.692924 5.969448 33 H 3.244510 3.825842 6.113912 4.578356 3.881779 34 H 2.647959 4.482017 5.158034 5.913681 4.134851 35 H 6.334695 4.872575 5.753846 4.900590 6.506169 36 H 6.022779 5.793861 4.352261 6.403390 6.492633 37 H 6.910361 4.664217 5.962953 5.391208 7.550671 38 H 3.711068 5.643519 5.102303 5.563302 3.195961 39 H 4.619202 7.250472 3.371472 7.377849 4.220336 40 H 4.692912 8.503456 2.160548 9.962301 5.997876 41 H 5.606973 9.411279 2.142773 9.805369 5.342049 42 H 1.080417 6.904654 4.870592 8.178504 3.147410 43 H 7.598917 1.079762 9.802713 2.944436 8.502118 44 H 3.131663 8.541816 5.902463 8.587360 1.080221 45 H 9.148732 2.750422 11.338871 2.161119 9.630538 46 H 7.193412 4.020109 8.789909 2.144556 6.896595 47 H 10.856437 5.083089 13.175903 3.404638 10.961703 48 H 9.290672 5.885381 11.076352 3.404059 8.677701 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138674 8.075137 7.516941 8.387214 33 H 5.718867 4.781663 6.787705 6.016396 6.916927 34 H 6.978578 6.316694 8.182713 7.624185 8.468791 35 H 6.199241 4.730679 7.145896 5.910402 7.024120 36 H 7.666256 6.397444 8.729713 7.633932 8.718049 37 H 6.498521 5.637247 7.608784 6.883668 7.779337 38 H 6.920266 5.145009 7.755570 6.216040 7.451778 39 H 8.770521 6.954158 9.648410 8.025151 9.319314 40 H 11.140754 10.190200 12.368402 11.516023 12.542549 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231409 8.412749 10.340131 9.613970 10.515527 43 H 2.935192 4.300478 4.264965 5.302321 5.289531 44 H 9.786352 8.143383 10.491163 8.971809 10.120297 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229734 3.324489 0.000000 34 H 9.832255 2.600316 1.779572 0.000000 35 H 8.272775 3.058828 4.255711 4.717503 0.000000 36 H 10.003938 2.497819 4.736509 4.539455 1.776682 37 H 9.097628 2.479704 4.891961 4.857301 1.774825 38 H 8.616282 4.034446 2.553444 3.474544 3.463090 39 H 10.468847 4.281072 4.507418 4.623639 3.497842 40 H 13.900819 4.514714 6.141010 4.682633 6.493139 41 H 12.953332 5.773581 6.576041 6.170921 5.545565 42 H 11.793720 4.750617 3.640970 2.545055 6.731806 43 H 6.630674 5.161703 4.657645 5.256097 5.930992 44 H 11.101004 6.907146 4.770756 5.186336 7.115285 45 H 4.585071 6.837369 5.980144 7.034217 6.637961 46 H 4.601957 5.569609 4.236531 5.782464 3.917405 47 H 2.672986 8.953390 7.704737 9.042220 8.149801 48 H 2.675109 8.045876 6.466998 8.128992 6.150922 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805640 0.000000 39 H 3.106217 4.656190 2.418280 0.000000 40 H 5.015890 6.213984 6.027254 4.947688 0.000000 41 H 4.496411 6.265193 4.757435 2.498574 4.295687 42 H 6.249201 7.040895 4.525800 5.268866 4.283322 43 H 6.834162 5.632783 6.630875 8.308568 9.340944 44 H 7.179362 8.307598 3.721487 4.599625 6.795816 45 H 7.954338 6.668990 7.476453 9.284420 11.194585 46 H 5.593564 5.068765 4.187104 5.924871 9.419198 47 H 9.702688 8.500477 8.802327 10.710313 13.280691 48 H 7.897289 7.324957 6.270165 7.989285 11.843320 41 42 43 44 45 41 H 0.000000 42 H 6.057143 0.000000 43 H 10.454124 7.573252 0.000000 44 H 5.576985 4.162660 9.346189 0.000000 45 H 11.632316 9.326080 2.300793 10.309560 0.000000 46 H 8.412647 7.795545 4.762605 7.313014 4.292191 47 H 13.167652 11.193205 4.724828 11.460954 2.458078 48 H 10.446753 9.977122 6.318508 8.879735 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782603810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360768437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1508 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3339 2935. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000083 -0.000001324 -0.000000917 2 9 0.000000035 -0.000001016 -0.000000372 3 9 -0.000000042 0.000000711 -0.000000382 4 8 0.000000003 0.000000716 0.000000216 5 7 0.000000037 -0.000000268 0.000001014 6 7 0.000000176 -0.000000180 -0.000000685 7 7 -0.000000076 0.000000246 0.000001659 8 7 -0.000000168 -0.000000336 0.000002057 9 7 0.000000059 0.000000897 0.000000465 10 6 -0.000000083 0.000000071 -0.000000025 11 6 -0.000000005 -0.000000195 -0.000000888 12 6 -0.000000001 -0.000000523 0.000000523 13 6 -0.000000032 0.000000249 -0.000000222 14 6 -0.000000031 0.000000492 -0.000001322 15 6 -0.000000199 -0.000000584 -0.000000570 16 6 0.000000065 -0.000000270 -0.000000410 17 6 0.000000002 0.000000970 0.000000028 18 6 0.000000173 -0.000000587 -0.000000326 19 6 -0.000000014 -0.000000171 -0.000000380 20 6 0.000000012 0.000001138 -0.000000117 21 6 0.000000073 -0.000000847 0.000001557 22 6 0.000000007 -0.000001311 -0.000000779 23 6 0.000000013 0.000000588 -0.000000346 24 6 -0.000000035 -0.000000274 -0.000000323 25 6 0.000000237 0.000000091 0.000002020 26 6 -0.000000056 -0.000000652 -0.000000385 27 6 0.000000015 0.000000389 0.000000023 28 6 0.000000013 -0.000000331 -0.000000228 29 6 0.000000027 0.000000686 0.000000224 30 6 0.000000097 0.000000371 0.000000029 31 6 -0.000000247 0.000000597 0.000000442 32 1 0.000000009 -0.000000604 -0.000001008 33 1 -0.000000003 -0.000000596 0.000000647 34 1 0.000000030 -0.000001088 0.000000321 35 1 -0.000000002 0.000000909 -0.000001143 36 1 0.000000007 0.000000728 -0.000001391 37 1 0.000000003 0.000000306 -0.000001872 38 1 -0.000000007 0.000000746 0.000000702 39 1 -0.000000079 0.000001377 0.000000112 40 1 0.000000006 -0.000000593 -0.000000528 41 1 -0.000000040 0.000001688 -0.000000038 42 1 -0.000000012 -0.000001232 0.000001278 43 1 0.000000007 -0.000001759 -0.000000749 44 1 -0.000000047 0.000000660 0.000002494 45 1 0.000000030 -0.000001179 -0.000000641 46 1 -0.000000009 0.000000712 0.000000044 47 1 0.000000008 -0.000000659 -0.000000244 48 1 -0.000000039 0.000001242 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002494 RMS 0.000000701 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 0.000000061 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 64 85 88 147 DE= 5.55D-11 DEPred=-1.15D-11 R=-4.84D+00 Trust test=-4.84D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00274 0.00336 0.00456 0.00478 Eigenvalues --- 0.00597 0.01055 0.01207 0.01524 0.01626 Eigenvalues --- 0.01742 0.01833 0.01935 0.01998 0.02102 Eigenvalues --- 0.02149 0.02160 0.02174 0.02181 0.02192 Eigenvalues --- 0.02211 0.02214 0.02226 0.02243 0.02273 Eigenvalues --- 0.02280 0.02285 0.02355 0.02411 0.02466 Eigenvalues --- 0.02521 0.02974 0.03427 0.03890 0.04759 Eigenvalues --- 0.04891 0.05102 0.05338 0.05601 0.05686 Eigenvalues --- 0.05723 0.05806 0.06455 0.06715 0.07888 Eigenvalues --- 0.08004 0.08276 0.09233 0.09248 0.12234 Eigenvalues --- 0.13401 0.14190 0.15282 0.15651 0.15691 Eigenvalues --- 0.15918 0.15972 0.15984 0.15990 0.16005 Eigenvalues --- 0.16018 0.16052 0.16108 0.16561 0.16796 Eigenvalues --- 0.17539 0.19078 0.20454 0.21439 0.21926 Eigenvalues --- 0.22462 0.22731 0.22835 0.23431 0.23791 Eigenvalues --- 0.24159 0.24247 0.24542 0.24889 0.25235 Eigenvalues --- 0.25547 0.25898 0.26443 0.27079 0.27288 Eigenvalues --- 0.28477 0.28811 0.29756 0.31346 0.31427 Eigenvalues --- 0.32275 0.33006 0.33698 0.34062 0.34369 Eigenvalues --- 0.34525 0.34601 0.34789 0.34852 0.35256 Eigenvalues --- 0.35419 0.35478 0.35519 0.35533 0.35642 Eigenvalues --- 0.35676 0.35819 0.36048 0.36229 0.36505 Eigenvalues --- 0.36933 0.38710 0.41540 0.42032 0.42411 Eigenvalues --- 0.42989 0.43838 0.44150 0.45930 0.46270 Eigenvalues --- 0.46795 0.47032 0.47492 0.47690 0.47882 Eigenvalues --- 0.48802 0.49147 0.49624 0.50484 0.51533 Eigenvalues --- 0.52739 0.53486 0.55133 0.56333 0.60783 Eigenvalues --- 0.62907 0.64884 1.27485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.06208571D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25490412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 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0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-5.542360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719591 2.594784 2 9 0 -3.548518 -0.954901 1.778503 3 9 0 -6.994510 -0.945128 -1.383061 4 8 0 -0.814691 0.222654 -1.277989 5 7 0 -2.098013 2.014390 0.698631 6 7 0 1.549829 -1.063072 0.252813 7 7 0 -1.832743 2.723103 -0.422845 8 7 0 -3.638226 3.568418 0.633452 9 7 0 8.612206 1.019519 -1.665242 10 6 0 -1.509670 -0.228755 -0.144008 11 6 0 -0.881530 -1.592016 0.276926 12 6 0 -1.347377 0.810996 0.992433 13 6 0 -2.997372 -0.431828 -0.467399 14 6 0 -0.813196 -2.562849 -0.906255 15 6 0 0.483082 -1.423685 0.893569 16 6 0 -3.942582 -0.781240 0.494733 17 6 0 -3.470294 -0.266386 -1.769016 18 6 0 2.649754 -0.992313 1.080796 19 6 0 -5.287161 -0.959151 0.221137 20 6 0 -4.810799 -0.435668 -2.096732 21 6 0 -3.181737 2.524932 1.303454 22 6 0 2.404306 -1.310984 2.387682 23 6 0 -5.698461 -0.778941 -1.090321 24 6 0 3.943179 -0.575757 0.505408 25 6 0 -2.782935 3.642514 -0.414508 26 6 0 5.141594 -0.713926 1.215414 27 6 0 3.975201 -0.026319 -0.781577 28 6 0 6.343842 -0.303487 0.662330 29 6 0 5.172848 0.385510 -1.344691 30 6 0 6.363325 0.250298 -0.622639 31 6 0 7.607203 0.675695 -1.200185 32 1 0 -1.539491 -2.010860 1.044084 33 1 0 -0.290374 1.069810 1.080999 34 1 0 -1.705068 0.422709 1.945162 35 1 0 -0.146043 -2.170408 -1.674238 36 1 0 -1.805613 -2.709163 -1.339326 37 1 0 -0.434418 -3.531887 -0.572776 38 1 0 -0.993039 1.173847 -1.371653 39 1 0 -2.753550 -0.004717 -2.537696 40 1 0 -5.985368 -1.226514 1.003798 41 1 0 -5.166805 -0.304905 -3.111238 42 1 0 -3.589876 2.111583 2.214425 43 1 0 3.087501 -1.315910 3.223808 44 1 0 -2.853565 4.391722 -1.189477 45 1 0 5.144374 -1.157793 2.205055 46 1 0 3.046745 0.073219 -1.331534 47 1 0 7.268810 -0.414861 1.216638 48 1 0 5.191371 0.812914 -2.340857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441130 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606218 4.266449 6.290064 0.000000 5 N 5.064196 3.476604 6.088338 2.960449 0.000000 6 N 2.560556 5.322835 8.700329 3.096353 4.793358 7 N 5.959141 4.617090 6.404823 2.831951 1.352904 8 N 7.145740 4.666862 5.975204 4.777038 2.188951 9 N 9.352722 12.792221 15.732420 9.468440 11.013013 10 C 3.850613 2.894864 5.668501 1.404521 2.467364 11 C 2.837050 3.126256 6.367303 2.390660 3.829338 12 C 3.656242 2.929389 6.373150 2.405144 1.448424 13 C 5.007395 2.370958 4.132678 2.418574 2.855251 14 C 3.925587 4.156369 6.407261 2.810199 5.017721 15 C 1.747183 4.154114 7.831120 3.018330 4.303535 16 C 5.225507 1.354072 3.587092 3.732833 3.355525 17 C 6.241861 3.614563 3.609674 2.744539 3.629652 18 C 2.536185 6.237529 9.954126 4.363759 5.632726 19 C 6.530941 2.334156 2.342795 4.862821 4.386412 20 C 7.387503 4.108576 2.353183 4.131900 4.601743 21 C 5.927712 3.531209 5.813425 4.191329 1.341984 22 C 1.717087 5.994499 10.133612 5.113818 5.846528 23 C 7.486016 3.589341 1.339051 4.988950 4.895536 24 C 3.984184 7.608551 11.105664 5.143471 6.575880 25 C 7.091247 5.150887 6.302533 4.039186 2.087819 26 C 4.712209 8.711669 12.413321 6.524690 7.753882 27 C 4.967135 8.001414 11.024543 4.821979 6.575671 28 C 6.085795 9.976420 13.509513 7.435473 8.754358 29 C 6.286281 9.360196 12.239962 5.990125 7.726179 30 C 6.763713 10.269499 13.432759 7.207924 8.743684 31 C 8.195603 11.661112 14.692533 8.434430 9.979420 32 H 2.780069 2.385500 6.064985 3.302415 4.078471 33 H 3.339692 3.898906 7.421389 2.560744 2.075090 34 H 3.322068 2.307356 6.397362 3.349850 2.059537 35 H 4.385169 4.997571 6.963304 2.516118 5.191650 36 H 4.794252 3.979449 5.480728 3.095358 5.152740 37 H 3.836588 4.676215 7.098076 3.839076 5.928339 38 H 5.209692 4.580996 6.364576 0.972290 2.492701 39 H 6.446254 4.490478 4.494807 2.323302 3.870443 40 H 6.937737 2.571416 2.606653 5.834598 5.070317 41 H 8.340393 5.191427 2.595570 4.751843 5.414029 42 H 5.801065 3.097589 5.820388 4.844239 2.129021 43 H 2.454606 6.801175 11.090882 6.153086 6.660103 44 H 8.040556 6.154530 6.757726 4.641764 3.128501 45 H 4.447789 8.705716 12.659870 7.039012 8.048865 46 H 4.889549 7.363888 10.092892 3.864698 5.861591 47 H 6.789964 10.845364 14.507994 8.483666 9.690561 48 H 7.106670 9.822421 12.349241 6.127877 7.988564 6 7 8 9 10 6 N 0.000000 7 N 5.121858 0.000000 8 N 6.965020 2.256122 0.000000 9 N 7.608764 10.655642 12.722184 0.000000 10 C 3.195949 2.982548 4.421958 10.311388 0.000000 11 C 2.488346 4.473783 5.861447 10.036092 1.558918 12 C 3.528877 2.427909 3.602809 10.310190 1.548845 13 C 4.646957 3.363322 4.198159 11.761103 1.535929 14 C 3.029300 5.405039 6.924155 10.111757 2.552272 15 C 1.295592 4.928675 6.478729 8.865631 2.544698 16 C 5.504955 4.192109 4.362499 12.865882 2.575323 17 C 5.470296 3.664804 4.528330 12.151178 2.546785 18 C 1.378549 6.013154 7.780686 6.865787 4.402723 19 C 6.837853 5.089863 4.836101 14.165662 3.864744 20 C 6.809668 4.652799 4.986134 13.508546 3.841014 21 C 6.030368 2.199810 1.321419 12.254653 3.531819 22 C 2.312847 6.490417 7.962292 7.771451 4.785383 23 C 7.377157 5.258670 5.110332 14.434687 4.329455 24 C 2.455484 6.716056 8.641081 5.390403 5.502337 25 C 6.431229 1.322214 1.354708 11.759833 4.084250 26 C 3.734873 7.945970 9.785826 4.831993 6.806081 27 C 2.833240 6.435855 8.537489 4.834920 5.525513 28 C 4.871060 8.786034 10.706734 3.509047 7.895151 29 C 4.216239 7.442611 9.574914 3.511966 6.817258 30 C 5.065678 8.563306 10.612196 2.595417 7.902065 31 C 6.467325 9.690651 11.755413 1.159536 9.222305 32 H 3.326907 4.964703 5.975086 10.935292 2.142044 33 H 2.936226 2.715479 4.201364 9.316667 2.161851 34 H 3.958023 3.303872 3.918312 10.947024 2.197093 35 H 2.795657 5.325166 7.103161 9.321086 2.823314 36 H 4.062452 5.509101 6.830692 11.069790 2.769259 37 H 3.273206 6.411137 7.882493 10.185784 3.500098 38 H 3.756178 2.001383 4.092851 9.610970 1.934247 39 H 5.236996 3.572321 4.858613 11.445115 2.706875 40 H 7.574291 5.905851 5.351411 15.008585 4.727034 41 H 7.550154 5.245213 5.600169 13.917836 4.710083 42 H 6.351608 3.227485 2.150391 12.850495 3.920031 43 H 3.354873 7.336246 8.706435 7.738178 5.801558 44 H 7.157155 2.100975 2.148626 11.960853 4.924213 45 H 4.091574 8.405200 10.096587 5.634336 7.117410 46 H 2.458062 5.626456 7.795282 5.655193 4.718297 47 H 5.835741 9.765910 11.626266 3.488179 8.885252 48 H 4.848430 7.527667 9.716022 3.493030 7.128476 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082931 0.000000 15 C 1.506900 2.890355 3.866468 2.493471 0.000000 16 C 3.174088 3.085126 1.393272 3.863929 4.489800 17 C 3.555963 3.645974 1.394717 3.616389 4.904884 18 C 3.670942 4.385976 5.882268 4.290335 2.217116 19 C 4.451204 4.387507 2.448527 4.884590 5.827835 20 C 4.733978 4.805455 2.437880 4.682196 6.159809 21 C 4.826383 2.529661 3.451426 6.031444 5.402822 22 C 3.915481 4.530414 6.172725 4.771741 2.436427 23 C 5.072798 5.079143 2.793636 5.204039 6.524032 24 C 4.935869 5.490926 7.009873 5.344570 3.583563 25 C 5.611927 3.472435 4.080325 6.529029 6.168007 26 C 6.158719 6.669472 8.315901 6.586313 4.723248 27 C 5.211494 5.672570 6.991418 5.420174 4.117480 28 C 7.349478 7.778553 9.410156 7.667357 5.971333 29 C 6.572347 6.939490 8.257735 6.687135 5.502445 30 C 7.529359 7.897960 9.386801 7.713410 6.299076 31 C 8.909711 9.220108 10.687403 9.026499 7.716495 32 H 1.094018 2.828860 2.627420 2.153141 2.111453 33 H 2.842765 1.091827 3.461256 4.173576 2.617419 34 H 2.742324 1.089221 2.867182 4.223691 3.050085 35 H 2.163913 4.176495 3.550944 1.090368 2.747185 36 H 2.171226 4.247188 2.714185 1.092635 3.446216 37 H 2.164487 4.705741 4.023704 1.092572 2.726993 38 H 3.221838 2.417875 2.722723 3.769859 3.749312 39 H 3.734444 3.886453 2.127911 3.601474 4.925732 40 H 5.168278 5.065820 3.424042 5.673222 6.472393 41 H 5.612476 5.716063 3.422343 5.377190 7.015082 42 H 4.980530 2.865936 3.743284 6.268884 5.552636 43 H 4.951116 5.401010 7.171631 5.816160 3.496374 44 H 6.468723 4.455439 4.879418 7.253233 7.020773 45 H 6.341747 6.891257 8.599829 6.866373 4.849571 46 H 4.559768 5.025281 6.126430 4.693491 3.710010 47 H 8.288352 8.705842 10.403401 8.627824 6.867911 48 H 7.036803 7.339350 8.492039 7.036241 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621700 6.789947 0.000000 19 C 1.383619 2.782380 7.983403 0.000000 20 C 2.754797 1.390326 8.128123 2.423525 0.000000 21 C 3.487648 4.161105 6.813727 4.212251 4.793773 22 C 6.644312 7.271881 1.367387 7.998523 8.540134 23 C 2.365483 2.384967 8.628555 1.386205 1.385151 24 C 7.888445 7.760689 1.475648 9.242672 9.133613 25 C 4.662735 4.193645 7.296003 5.277359 4.855273 26 C 9.112966 9.125334 2.510954 10.478914 10.492752 27 C 8.055443 7.514524 2.481610 9.363064 8.893312 28 C 10.298876 10.110889 3.780989 11.657820 11.491557 29 C 9.372078 8.678072 3.761301 10.661694 10.045551 30 C 10.417499 9.913687 4.270407 11.743447 11.291790 31 C 11.764052 11.132027 5.706262 13.075072 12.499827 32 H 2.754741 3.832065 4.311445 3.978487 4.800771 33 H 4.136269 4.474360 3.591197 5.461129 5.727013 34 H 2.925698 4.169652 4.659816 4.208704 5.169070 35 H 4.587803 3.832092 4.098121 5.611657 4.994775 36 H 3.412814 2.987132 5.353024 4.197471 3.843642 37 H 4.583977 4.616387 4.323870 5.549628 5.573304 38 H 4.000695 2.892915 4.896600 5.052341 4.206134 39 H 3.348493 1.083079 6.577577 3.865396 2.147659 40 H 2.151835 3.864704 8.638641 1.082374 3.408567 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383809 4.640779 7.060613 4.035267 5.154145 43 H 7.560145 8.308699 2.211072 8.903835 9.563792 44 H 5.548158 4.734363 8.026736 6.045169 5.287492 45 H 9.254176 9.528922 2.741254 10.620373 10.868869 46 H 7.274341 6.540529 2.666888 8.539939 7.911099 47 H 11.240582 11.147400 4.656993 12.607128 12.525805 48 H 9.695926 8.747361 4.628862 10.931773 10.082755 21 22 23 24 25 21 C 0.000000 22 C 6.862484 0.000000 23 C 4.793708 8.833709 0.000000 24 C 7.811247 2.540008 9.774910 0.000000 25 C 2.087925 7.700447 5.339127 7.992538 0.000000 26 C 8.931729 3.037011 11.082754 1.399785 9.188763 27 C 7.878960 3.763281 9.707807 1.399728 7.698538 28 C 9.957291 4.417220 12.178460 2.421144 10.001428 29 C 9.021579 4.947072 10.936453 2.420534 8.646837 30 C 9.999600 5.212817 12.114650 2.794989 9.757280 31 C 11.228941 6.624939 13.385392 4.230869 10.833940 32 H 4.830906 4.224763 4.834288 5.692922 5.969446 33 H 3.244511 3.825820 6.113912 4.578446 3.881779 34 H 2.647958 4.482016 5.158033 5.913756 4.134850 35 H 6.334691 4.872585 5.753824 4.900562 6.506165 36 H 6.022770 5.793870 4.352244 6.403365 6.492631 37 H 6.910358 4.664234 5.962945 5.391154 7.550669 38 H 3.711068 5.643487 5.102306 5.563337 3.195962 39 H 4.619188 7.250460 3.371471 7.377855 4.220318 40 H 4.692919 8.503465 2.160548 9.962325 5.997883 41 H 5.606958 9.411272 2.142773 9.805371 5.342032 42 H 1.080417 6.904651 4.870585 8.178597 3.147410 43 H 7.598893 1.079762 9.802713 2.944437 8.502078 44 H 3.131663 8.541788 5.902459 8.587445 1.080221 45 H 9.148742 2.750417 11.338876 2.161119 9.630540 46 H 7.193612 4.020114 8.789937 2.144556 6.896809 47 H 10.856512 5.083087 13.175915 3.404637 10.961775 48 H 9.290906 5.885385 11.076384 3.404059 8.677961 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807958 6.138671 8.075134 7.516936 8.387211 33 H 5.718921 4.781822 6.787786 6.016563 6.917057 34 H 6.978628 6.316818 8.182784 7.624319 8.468901 35 H 6.199236 4.730604 7.145876 5.910323 7.024069 36 H 7.666248 6.397387 8.729692 7.633869 8.718004 37 H 6.498495 5.637140 7.608736 6.883552 7.779249 38 H 6.920284 5.145095 7.755606 6.216138 7.451849 39 H 8.770525 6.954173 9.648418 8.025168 9.319328 40 H 11.140773 10.190239 12.368427 11.516068 12.542587 41 H 11.187059 9.438284 12.113414 10.512173 11.808694 42 H 9.231473 8.412909 10.340227 9.614154 10.515679 43 H 2.935188 4.300485 4.264965 5.302328 5.289535 44 H 9.786405 8.143557 10.491257 8.972020 10.120462 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793688 0.000000 33 H 8.229875 3.324483 0.000000 34 H 9.832375 2.600311 1.779572 0.000000 35 H 8.272717 3.058828 4.255723 4.717507 0.000000 36 H 10.003886 2.497818 4.736514 4.539449 1.776682 37 H 9.097530 2.479706 4.891966 4.857303 1.774825 38 H 8.616363 4.034446 2.553442 3.474544 3.463091 39 H 10.468863 4.281086 4.507416 4.623637 3.497838 40 H 13.900861 4.514714 6.141012 4.682636 6.493115 41 H 12.953338 5.773594 6.576038 6.170918 5.545550 42 H 11.793893 4.750612 3.640969 2.545054 6.731800 43 H 6.630679 5.161706 4.657610 5.256087 5.931006 44 H 11.101200 6.907145 4.770756 5.186335 7.115281 45 H 4.585070 6.837371 5.980151 7.034230 6.637983 46 H 4.601957 5.569606 4.236729 5.782612 3.917295 47 H 2.672986 8.953388 7.704797 9.042276 8.149794 48 H 2.675109 8.045870 6.467195 8.129150 6.150819 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967252 4.805641 0.000000 39 H 3.106237 4.656201 2.418278 0.000000 40 H 5.015858 6.213966 6.027259 4.947687 0.000000 41 H 4.496414 6.265196 4.757434 2.498572 4.295687 42 H 6.249187 7.040891 4.525800 5.268853 4.283327 43 H 6.834173 5.632808 6.630834 8.308552 9.340953 44 H 7.179362 8.307597 3.721487 4.599606 6.795824 45 H 7.954352 6.669003 7.476445 9.284422 11.194593 46 H 5.593486 5.068628 4.187224 5.924890 9.419243 47 H 9.702677 8.500446 8.802352 10.710319 13.280712 48 H 7.897207 7.324814 6.270291 7.989307 11.843372 41 42 43 44 45 41 H 0.000000 42 H 6.057128 0.000000 43 H 10.454114 7.573238 0.000000 44 H 5.576966 4.162660 9.346145 0.000000 45 H 11.632317 9.326094 2.300779 10.309559 0.000000 46 H 8.412652 7.795735 4.762613 7.313228 4.292191 47 H 13.167654 11.193282 4.724824 11.461026 2.458077 48 H 10.446760 9.977345 6.318517 8.880008 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832821 0.0629471 0.0598730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0762945153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0341109967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000004 -0.000002 Rot= 1.000000 0.000002 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1288 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 -0.000001453 -0.000000828 2 9 0.000000008 -0.000001009 -0.000000433 3 9 -0.000000091 0.000000746 -0.000000381 4 8 -0.000000093 0.000000710 0.000000073 5 7 -0.000000128 -0.000000264 0.000001444 6 7 -0.000000243 -0.000000172 -0.000000547 7 7 -0.000000014 0.000000099 0.000001300 8 7 0.000000047 -0.000000710 0.000002043 9 7 -0.000000098 0.000000922 0.000000568 10 6 0.000000045 -0.000000067 0.000000065 11 6 -0.000000052 -0.000000075 -0.000000705 12 6 -0.000000018 -0.000000651 0.000000498 13 6 0.000000024 0.000000279 -0.000000172 14 6 0.000000037 0.000000469 -0.000001395 15 6 0.000000388 -0.000000509 -0.000000908 16 6 -0.000000024 -0.000000272 -0.000000283 17 6 -0.000000049 0.000000898 -0.000000110 18 6 -0.000000201 -0.000000467 -0.000000668 19 6 -0.000000100 -0.000000134 -0.000000478 20 6 -0.000000083 0.000001144 -0.000000121 21 6 -0.000000007 -0.000000754 0.000001670 22 6 0.000000072 -0.000001513 -0.000000484 23 6 0.000000152 0.000000555 -0.000000202 24 6 0.000000010 -0.000000270 -0.000000314 25 6 0.000000029 0.000000576 0.000002099 26 6 0.000000095 -0.000000795 -0.000000380 27 6 -0.000000076 0.000000500 -0.000000084 28 6 -0.000000006 -0.000000411 -0.000000069 29 6 -0.000000043 0.000000778 0.000000202 30 6 -0.000000029 0.000000343 0.000000164 31 6 0.000000204 0.000000701 0.000000160 32 1 0.000000020 -0.000000610 -0.000001039 33 1 0.000000008 -0.000000573 0.000000638 34 1 0.000000054 -0.000001076 0.000000294 35 1 -0.000000045 0.000000885 -0.000001062 36 1 -0.000000024 0.000000724 -0.000001392 37 1 -0.000000015 0.000000301 -0.000001845 38 1 -0.000000027 0.000000749 0.000000673 39 1 0.000000095 0.000001380 0.000000089 40 1 0.000000056 -0.000000548 -0.000000524 41 1 -0.000000044 0.000001671 -0.000000048 42 1 0.000000078 -0.000001120 0.000001130 43 1 0.000000068 -0.000001773 -0.000000629 44 1 -0.000000011 0.000000653 0.000002455 45 1 0.000000040 -0.000001186 -0.000000682 46 1 -0.000000019 0.000000702 0.000000064 47 1 0.000000041 -0.000000673 -0.000000266 48 1 -0.000000032 0.000001302 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002455 RMS 0.000000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000071 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 64 72 83 85 88 148 DE= 1.73D-11 DEPred=-5.54D-11 R=-3.12D-01 Trust test=-3.12D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00278 0.00308 0.00449 0.00474 Eigenvalues --- 0.00598 0.01058 0.01208 0.01521 0.01604 Eigenvalues --- 0.01746 0.01833 0.01936 0.01996 0.02102 Eigenvalues --- 0.02149 0.02162 0.02172 0.02181 0.02191 Eigenvalues --- 0.02210 0.02213 0.02222 0.02243 0.02273 Eigenvalues --- 0.02280 0.02284 0.02353 0.02406 0.02473 Eigenvalues --- 0.02521 0.02984 0.03381 0.03891 0.04764 Eigenvalues --- 0.04884 0.05100 0.05344 0.05599 0.05686 Eigenvalues --- 0.05722 0.05848 0.06468 0.06737 0.07914 Eigenvalues --- 0.08023 0.08280 0.09209 0.09279 0.12252 Eigenvalues --- 0.13449 0.14245 0.15266 0.15664 0.15676 Eigenvalues --- 0.15919 0.15969 0.15979 0.15991 0.16005 Eigenvalues --- 0.16017 0.16046 0.16103 0.16508 0.16767 Eigenvalues --- 0.17535 0.19068 0.20422 0.21469 0.21921 Eigenvalues --- 0.22466 0.22737 0.22816 0.23432 0.23800 Eigenvalues --- 0.24176 0.24229 0.24548 0.24883 0.25258 Eigenvalues --- 0.25558 0.25902 0.26441 0.27038 0.27246 Eigenvalues --- 0.28405 0.28928 0.29778 0.31296 0.31397 Eigenvalues --- 0.32349 0.33036 0.33820 0.34062 0.34369 Eigenvalues --- 0.34529 0.34607 0.34819 0.34856 0.35260 Eigenvalues --- 0.35412 0.35474 0.35516 0.35532 0.35643 Eigenvalues --- 0.35678 0.35790 0.35998 0.36223 0.36476 Eigenvalues --- 0.37165 0.38645 0.41539 0.42071 0.42425 Eigenvalues --- 0.43015 0.43853 0.44179 0.45971 0.46271 Eigenvalues --- 0.46791 0.46927 0.47471 0.47648 0.47883 Eigenvalues --- 0.48705 0.49236 0.49608 0.50513 0.51598 Eigenvalues --- 0.52751 0.53514 0.55121 0.56311 0.60960 Eigenvalues --- 0.62929 0.64779 1.27518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.03676368D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52457 0.47543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 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0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 -0.00000 0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 -0.00000 0.00000 2.10111 A77 2.09243 -0.00000 -0.00000 0.00000 -0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 -0.00000 -0.00000 0.00000 0.00000 2.09191 A81 2.09483 -0.00000 0.00000 -0.00000 0.00000 2.09483 A82 2.09284 0.00000 -0.00000 0.00000 0.00000 2.09284 A83 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12241 -0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 -0.00000 0.00000 -2.82730 D6 -0.74197 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 1.05889 D62 -1.03130 0.00000 0.00000 0.00000 0.00000 -1.03129 D63 1.92792 0.00000 0.00003 0.00000 0.00003 1.92795 D64 -1.21772 0.00000 0.00003 0.00000 0.00003 -1.21769 D65 -2.17888 0.00000 0.00003 0.00000 0.00003 -2.17885 D66 0.95867 0.00000 0.00003 0.00000 0.00003 0.95870 D67 -0.10694 0.00000 0.00003 0.00000 0.00003 -0.10691 D68 3.03061 0.00000 0.00003 0.00000 0.00003 3.03064 D69 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D70 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D71 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 -0.00000 0.00000 -3.13606 D74 0.01367 0.00000 -0.00000 -0.00000 -0.00000 0.01367 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13073 0.00000 -0.00000 0.00000 -0.00000 -3.13073 D77 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D78 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 0.00000 0.00000 -0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 -0.00000 0.00000 -3.13666 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12281 D87 3.13063 -0.00000 -0.00000 -0.00000 -0.00000 3.13062 D88 0.00357 -0.00000 -0.00000 0.00000 -0.00000 0.00357 D89 -2.93455 0.00000 0.00001 0.00000 0.00001 -2.93454 D90 0.20892 0.00000 0.00002 0.00000 0.00002 0.20894 D91 0.22279 0.00000 0.00002 -0.00000 0.00002 0.22281 D92 -2.91692 0.00000 0.00002 -0.00000 0.00002 -2.91690 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 0.00000 -0.00000 3.13990 D98 -0.00275 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-3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.746529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719649 2.594777 2 9 0 -3.548512 -0.954872 1.778515 3 9 0 -6.994520 -0.945101 -1.383032 4 8 0 -0.814691 0.222621 -1.278006 5 7 0 -2.097982 2.014389 0.698606 6 7 0 1.549820 -1.063081 0.252815 7 7 0 -1.832711 2.723088 -0.422879 8 7 0 -3.638179 3.568432 0.633420 9 7 0 8.612177 1.019606 -1.665213 10 6 0 -1.509667 -0.228771 -0.144016 11 6 0 -0.881537 -1.592033 0.276929 12 6 0 -1.347357 0.810990 0.992414 13 6 0 -2.997372 -0.431833 -0.467396 14 6 0 -0.813214 -2.562877 -0.906244 15 6 0 0.483077 -1.423710 0.893569 16 6 0 -3.942581 -0.781222 0.494744 17 6 0 -3.470299 -0.266402 -1.769013 18 6 0 2.649748 -0.992334 1.080795 19 6 0 -5.287163 -0.959123 0.221158 20 6 0 -4.810807 -0.435674 -2.096720 21 6 0 -3.181697 2.524947 1.303430 22 6 0 2.404307 -1.311034 2.387676 23 6 0 -5.698468 -0.778925 -1.090300 24 6 0 3.943168 -0.575759 0.505412 25 6 0 -2.782893 3.642510 -0.414546 26 6 0 5.141589 -0.713954 1.215403 27 6 0 3.975180 -0.026274 -0.781554 28 6 0 6.343832 -0.303492 0.662325 29 6 0 5.172823 0.385577 -1.344661 30 6 0 6.363305 0.250341 -0.622623 31 6 0 7.607178 0.675761 -1.200163 32 1 0 -1.539501 -2.010866 1.044091 33 1 0 -0.290350 1.069794 1.080971 34 1 0 -1.705045 0.422715 1.945149 35 1 0 -0.146055 -2.170450 -1.674230 36 1 0 -1.805632 -2.709184 -1.339315 37 1 0 -0.434446 -3.531916 -0.572757 38 1 0 -0.993030 1.173814 -1.371678 39 1 0 -2.753555 -0.004750 -2.537699 40 1 0 -5.985369 -1.226468 1.003825 41 1 0 -5.166817 -0.304921 -3.111226 42 1 0 -3.589835 2.111612 2.214406 43 1 0 3.087506 -1.315974 3.223799 44 1 0 -2.853520 4.391712 -1.189521 45 1 0 5.144377 -1.157858 2.205028 46 1 0 3.046720 0.073282 -1.331500 47 1 0 7.268805 -0.414886 1.216622 48 1 0 5.191337 0.813018 -2.340812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606237 4.266449 6.290062 0.000000 5 N 5.064228 3.476601 6.088340 2.960450 0.000000 6 N 2.560556 5.322825 8.700325 3.096346 4.793330 7 N 5.959174 4.617088 6.404824 2.831951 1.352905 8 N 7.145773 4.666857 5.975205 4.777037 2.188951 9 N 9.352722 12.792193 15.732409 9.468419 11.012935 10 C 3.850629 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126258 6.367303 2.390660 3.829337 12 C 3.656272 2.929387 6.373151 2.405144 1.448424 13 C 5.007404 2.370958 4.132677 2.418573 2.855252 14 C 3.925573 4.156377 6.407267 2.810197 5.017722 15 C 1.747183 4.154113 7.831119 3.018335 4.303533 16 C 5.225514 1.354072 3.587092 3.732832 3.355525 17 C 6.241869 3.614563 3.609674 2.744537 3.629656 18 C 2.536185 6.237519 9.954123 4.363759 5.632707 19 C 6.530945 2.334156 2.342795 4.862820 4.386412 20 C 7.387508 4.108576 2.353183 4.131898 4.601747 21 C 5.927744 3.531204 5.813427 4.191329 1.341984 22 C 1.717087 5.994497 10.133612 5.113832 5.846538 23 C 7.486019 3.589340 1.339051 4.988948 4.895537 24 C 3.984184 7.608535 11.105659 5.143464 6.575841 25 C 7.091281 5.150884 6.302535 4.039186 2.087819 26 C 4.712210 8.711659 12.413317 6.524687 7.753858 27 C 4.967134 8.001387 11.024534 4.821959 6.575597 28 C 6.085795 9.976405 13.509507 7.435465 8.754320 29 C 6.286280 9.360166 12.239951 5.990102 7.726096 30 C 6.763713 10.269475 13.432750 7.207907 8.743620 31 C 8.195602 11.661085 14.692522 8.434410 9.979347 32 H 2.780065 2.385504 6.064982 3.302415 4.078472 33 H 3.339730 3.898906 7.421389 2.560745 2.075090 34 H 3.322096 2.307355 6.397363 3.349850 2.059537 35 H 4.385155 4.997579 6.963314 2.516119 5.191651 36 H 4.794240 3.979461 5.480735 3.095352 5.152740 37 H 3.836562 4.676221 7.098078 3.839076 5.928339 38 H 5.209717 4.580995 6.364575 0.972290 2.492701 39 H 6.446261 4.490478 4.494808 2.323299 3.870448 40 H 6.937740 2.571416 2.606653 5.834597 5.070315 41 H 8.340397 5.191427 2.595570 4.751841 5.414034 42 H 5.801094 3.097585 5.820390 4.844240 2.129021 43 H 2.454607 6.801175 11.090883 6.153102 6.660120 44 H 8.040589 6.154527 6.757729 4.641764 3.128502 45 H 4.447790 8.705713 12.659868 7.039016 8.048865 46 H 4.889547 7.363856 10.092881 3.864668 5.861500 47 H 6.789964 10.845352 14.507989 8.483660 9.690532 48 H 7.106669 9.822385 12.349228 6.127846 7.988462 6 7 8 9 10 6 N 0.000000 7 N 5.121831 0.000000 8 N 6.964992 2.256122 0.000000 9 N 7.608765 10.655559 12.722085 0.000000 10 C 3.195936 2.982548 4.421959 10.311363 0.000000 11 C 2.488347 4.473783 5.861446 10.036094 1.558918 12 C 3.528850 2.427909 3.602809 10.310132 1.548845 13 C 4.646949 3.363323 4.198160 11.761083 1.535929 14 C 3.029312 5.405039 6.924156 10.111786 2.552272 15 C 1.295592 4.928676 6.478727 8.865632 2.544698 16 C 5.504947 4.192108 4.362497 12.865860 2.575323 17 C 5.470291 3.664809 4.528335 12.151165 2.546784 18 C 1.378549 6.013139 7.780666 6.865787 4.402717 19 C 6.837847 5.089863 4.836100 14.165643 3.864744 20 C 6.809665 4.652803 4.986139 13.508536 3.841014 21 C 6.030340 2.199810 1.321419 12.254565 3.531819 22 C 2.312847 6.490431 7.962302 7.771450 4.785389 23 C 7.377153 5.258671 5.110333 14.434673 4.329455 24 C 2.455485 6.716018 8.641038 5.390403 5.502324 25 C 6.431202 1.322215 1.354708 11.759737 4.084251 26 C 3.734872 7.945948 9.785799 4.831993 6.806073 27 C 2.833242 6.435779 8.537406 4.834920 5.525487 28 C 4.871060 8.785996 10.706689 3.509047 7.895138 29 C 4.216241 7.442523 9.574817 3.511966 6.817231 30 C 5.065679 8.563239 10.612118 2.595417 7.902043 31 C 6.467325 9.690574 11.755323 1.159536 9.222282 32 H 3.326908 4.964705 5.975087 10.935294 2.142043 33 H 2.936192 2.715479 4.201364 9.316600 2.161851 34 H 3.957996 3.303872 3.918312 10.946966 2.197093 35 H 2.795668 5.325167 7.103164 9.321114 2.823315 36 H 4.062461 5.509099 6.830694 11.069816 2.769258 37 H 3.273229 6.411137 7.882493 10.185834 3.500098 38 H 3.756164 2.001383 4.092850 9.610929 1.934247 39 H 5.236991 3.572327 4.858619 11.445104 2.706873 40 H 7.574285 5.905849 5.351408 15.008563 4.727034 41 H 7.550152 5.245218 5.600175 13.917830 4.710083 42 H 6.351580 3.227485 2.150390 12.850409 3.920031 43 H 3.354874 7.336267 8.706453 7.738176 5.801567 44 H 7.157129 2.100975 2.148626 11.960752 4.924214 45 H 4.091572 8.405201 10.096586 5.634337 7.117409 46 H 2.458065 5.626359 7.795181 5.655193 4.718263 47 H 5.835740 9.765882 11.626231 3.488179 8.885243 48 H 4.848432 7.527555 9.715900 3.493030 7.128442 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082934 0.000000 15 C 1.506900 2.890353 3.866467 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863936 4.489799 17 C 3.555961 3.645976 1.394717 3.616389 4.904884 18 C 3.670942 4.385959 5.882263 4.290341 2.217115 19 C 4.451205 4.387507 2.448527 4.884597 5.827834 20 C 4.733977 4.805456 2.437880 4.682198 6.159809 21 C 4.826382 2.529661 3.451427 6.031445 5.402819 22 C 3.915481 4.530422 6.172728 4.771736 2.436427 23 C 5.072798 5.079143 2.793636 5.204044 6.524031 24 C 4.935869 5.490892 7.009863 5.344584 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168007 26 C 6.158718 6.669452 8.315894 6.586317 4.723247 27 C 5.211496 5.672510 6.991399 5.420205 4.117481 28 C 7.349478 7.778523 9.410146 7.667368 5.971333 29 C 6.572349 6.939426 8.257714 6.687168 5.502446 30 C 7.529360 7.897909 9.386785 7.713433 6.299076 31 C 8.909712 9.220052 10.687385 9.026525 7.716496 32 H 1.094018 2.828862 2.627418 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173573 2.617417 34 H 2.742323 1.089221 2.867182 4.223691 3.050079 35 H 2.163913 4.176494 3.550950 1.090368 2.747184 36 H 2.171226 4.247188 2.714188 1.092635 3.446216 37 H 2.164487 4.705741 4.023705 1.092572 2.726993 38 H 3.221839 2.417876 2.722722 3.769857 3.749316 39 H 3.734441 3.886454 2.127910 3.601470 4.925732 40 H 5.168280 5.065820 3.424042 5.673231 6.472392 41 H 5.612475 5.716065 3.422344 5.377190 7.015082 42 H 4.980530 2.865937 3.743286 6.268886 5.552632 43 H 4.951116 5.401023 7.171636 5.816153 3.496374 44 H 6.468724 4.455439 4.879420 7.253234 7.020774 45 H 6.341744 6.891255 8.599828 6.866366 4.849569 46 H 4.559772 5.025206 6.126407 4.693534 3.710011 47 H 8.288351 8.705819 10.403393 8.627830 6.867910 48 H 7.036806 7.339272 8.492014 7.036283 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621693 6.789945 0.000000 19 C 1.383619 2.782380 7.983398 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487646 4.161109 6.813706 4.212250 4.793777 22 C 6.644312 7.271886 1.367388 7.998523 8.540137 23 C 2.365483 2.384967 8.628552 1.386205 1.385151 24 C 7.888433 7.760683 1.475648 9.242662 9.133608 25 C 4.662735 4.193650 7.295986 5.277359 4.855279 26 C 9.112959 9.125330 2.510954 10.478908 10.492749 27 C 8.055422 7.514513 2.481610 9.363047 8.893303 28 C 10.298864 10.110883 3.780989 11.657810 11.491552 29 C 9.372055 8.678058 3.761301 10.661675 10.045542 30 C 10.417481 9.913677 4.270407 11.743431 11.291782 31 C 11.764031 11.132015 5.706262 13.075054 12.499818 32 H 2.754741 3.832060 4.311445 3.978486 4.800767 33 H 4.136268 4.474361 3.591176 5.461129 5.727014 34 H 2.925697 4.169653 4.659795 4.208705 5.169071 35 H 4.587811 3.832098 4.098125 5.611667 4.994783 36 H 3.412823 2.987129 5.353029 4.197482 3.843643 37 H 4.583981 4.616385 4.323883 5.549633 5.573303 38 H 4.000694 2.892915 4.896596 5.052339 4.206133 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638634 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383808 4.640783 7.060591 4.035267 5.154149 43 H 7.560146 8.308705 2.211072 8.903835 9.563796 44 H 5.548157 4.734369 8.026720 6.045169 5.287498 45 H 9.254173 9.528921 2.741254 10.620371 10.868867 46 H 7.274316 6.540515 2.666888 8.539919 7.911089 47 H 11.240573 11.147395 4.656993 12.607120 12.525801 48 H 9.695898 8.747344 4.628862 10.931749 10.082742 21 22 23 24 25 21 C 0.000000 22 C 6.862492 0.000000 23 C 4.793709 8.833710 0.000000 24 C 7.811205 2.540008 9.774903 0.000000 25 C 2.087925 7.700461 5.339130 7.992498 0.000000 26 C 8.931703 3.037012 11.082749 1.399785 9.188739 27 C 7.878882 3.763279 9.707795 1.399728 7.698456 28 C 9.957248 4.417220 12.178453 2.421144 10.001385 29 C 9.021490 4.947071 10.936440 2.420534 8.646741 30 C 9.999529 5.212816 12.114639 2.794989 9.757205 31 C 11.228860 6.624938 13.385380 4.230869 10.833853 32 H 4.830907 4.224762 4.834284 5.692923 5.969447 33 H 3.244511 3.825833 6.113912 4.578405 3.881779 34 H 2.647959 4.482019 5.158034 5.913722 4.134851 35 H 6.334693 4.872579 5.753834 4.900574 6.506168 36 H 6.022773 5.793865 4.352250 6.403376 6.492631 37 H 6.910359 4.664226 5.962947 5.391180 7.550670 38 H 3.711068 5.643503 5.102304 5.563320 3.195962 39 H 4.619193 7.250465 3.371472 7.377851 4.220325 40 H 4.692916 8.503462 2.160548 9.962314 5.997881 41 H 5.606964 9.411276 2.142773 9.805369 5.342040 42 H 1.080417 6.904656 4.870587 8.178555 3.147410 43 H 7.598908 1.079762 9.802714 2.944436 8.502099 44 H 3.131663 8.541803 5.902462 8.587406 1.080221 45 H 9.148740 2.750419 11.338874 2.161119 9.630540 46 H 7.193518 4.020112 8.789923 2.144556 6.896708 47 H 10.856480 5.083088 13.175909 3.404638 10.961743 48 H 9.290797 5.885383 11.076367 3.404059 8.677838 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138672 8.075136 7.516939 8.387212 33 H 5.718897 4.781748 6.787750 6.016485 6.916998 34 H 6.978606 6.316760 8.182752 7.624257 8.468851 35 H 6.199237 4.730639 7.145884 5.910359 7.024092 36 H 7.666251 6.397413 8.729701 7.633898 8.718025 37 H 6.498507 5.637192 7.608759 6.883608 7.779291 38 H 6.920275 5.145054 7.755589 6.216091 7.451815 39 H 8.770522 6.954164 9.648412 8.025158 9.319320 40 H 11.140765 10.190221 12.368416 11.516046 12.542569 41 H 11.187058 9.438280 12.113411 10.512168 11.808690 42 H 9.231446 8.412835 10.340185 9.614069 10.515610 43 H 2.935190 4.300482 4.264965 5.302325 5.289533 44 H 9.786381 8.143475 10.491213 8.971920 10.120385 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229810 3.324486 0.000000 34 H 9.832320 2.600313 1.779572 0.000000 35 H 8.272743 3.058828 4.255718 4.717506 0.000000 36 H 10.003910 2.497819 4.736512 4.539451 1.776682 37 H 9.097577 2.479705 4.891964 4.857301 1.774825 38 H 8.616325 4.034446 2.553443 3.474544 3.463092 39 H 10.468853 4.281080 4.507416 4.623638 3.497841 40 H 13.900841 4.514714 6.141011 4.682635 6.493125 41 H 12.953333 5.773589 6.576039 6.170919 5.545557 42 H 11.793814 4.750614 3.640970 2.545055 6.731803 43 H 6.630677 5.161705 4.657629 5.256094 5.930998 44 H 11.101108 6.907146 4.770756 5.186336 7.115284 45 H 4.585070 6.837370 5.980150 7.034226 6.637971 46 H 4.601957 5.569607 4.236636 5.782543 3.917347 47 H 2.672987 8.953389 7.704771 9.042251 8.149796 48 H 2.675109 8.045873 6.467103 8.129076 6.150867 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967247 4.805641 0.000000 39 H 3.106227 4.656196 2.418278 0.000000 40 H 5.015871 6.213972 6.027257 4.947688 0.000000 41 H 4.496412 6.265194 4.757434 2.498573 4.295687 42 H 6.249192 7.040892 4.525800 5.268857 4.283325 43 H 6.834167 5.632795 6.630854 8.308560 9.340950 44 H 7.179361 8.307598 3.721487 4.599614 6.795822 45 H 7.954345 6.668996 7.476449 9.284420 11.194590 46 H 5.593523 5.068694 4.187167 5.924879 9.419221 47 H 9.702681 8.500461 8.802340 10.710315 13.280703 48 H 7.897245 7.324883 6.270231 7.989294 11.843347 41 42 43 44 45 41 H 0.000000 42 H 6.057133 0.000000 43 H 10.454119 7.573249 0.000000 44 H 5.576975 4.162660 9.346168 0.000000 45 H 11.632316 9.326091 2.300786 10.309561 0.000000 46 H 8.412648 7.795646 4.762609 7.313126 4.292191 47 H 13.167652 11.193249 4.724826 11.460993 2.458078 48 H 10.446754 9.977241 6.318513 8.879878 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832810 0.0629475 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0771350523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0349515254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000001 -0.000001440 -0.000000861 2 9 0.000000024 -0.000000977 -0.000000453 3 9 -0.000000015 0.000000746 -0.000000371 4 8 -0.000000016 0.000000675 0.000000167 5 7 0.000000023 -0.000000452 0.000001221 6 7 -0.000000076 -0.000000213 -0.000000493 7 7 0.000000013 0.000000214 0.000001551 8 7 0.000000025 -0.000000395 0.000001992 9 7 -0.000000056 0.000000900 0.000000525 10 6 0.000000035 0.000000071 -0.000000037 11 6 0.000000031 -0.000000179 -0.000000774 12 6 0.000000003 -0.000000564 0.000000519 13 6 0.000000002 0.000000235 -0.000000094 14 6 0.000000004 0.000000492 -0.000001347 15 6 0.000000130 -0.000000448 -0.000000819 16 6 -0.000000009 -0.000000301 -0.000000268 17 6 -0.000000051 0.000000943 -0.000000104 18 6 -0.000000057 -0.000000569 -0.000000594 19 6 -0.000000001 -0.000000135 -0.000000418 20 6 -0.000000037 0.000001121 -0.000000129 21 6 0.000000006 -0.000000665 0.000001467 22 6 0.000000053 -0.000001322 -0.000000667 23 6 -0.000000011 0.000000567 -0.000000276 24 6 -0.000000004 -0.000000286 -0.000000309 25 6 -0.000000074 0.000000257 0.000002126 26 6 0.000000051 -0.000000682 -0.000000403 27 6 -0.000000029 0.000000428 -0.000000011 28 6 0.000000014 -0.000000382 -0.000000150 29 6 -0.000000061 0.000000739 0.000000184 30 6 -0.000000059 0.000000314 0.000000163 31 6 0.000000114 0.000000705 0.000000265 32 1 0.000000000 -0.000000581 -0.000001022 33 1 0.000000012 -0.000000606 0.000000636 34 1 0.000000029 -0.000001074 0.000000299 35 1 -0.000000027 0.000000895 -0.000001116 36 1 -0.000000025 0.000000713 -0.000001409 37 1 -0.000000004 0.000000296 -0.000001863 38 1 -0.000000016 0.000000736 0.000000716 39 1 -0.000000011 0.000001380 0.000000077 40 1 0.000000024 -0.000000569 -0.000000543 41 1 -0.000000040 0.000001684 -0.000000047 42 1 0.000000026 -0.000001234 0.000001255 43 1 0.000000059 -0.000001769 -0.000000675 44 1 -0.000000011 0.000000615 0.000002501 45 1 0.000000027 -0.000001208 -0.000000631 46 1 -0.000000011 0.000000711 0.000000062 47 1 0.000000018 -0.000000657 -0.000000264 48 1 -0.000000021 0.000001271 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002501 RMS 0.000000699 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 0.000000020 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 64 85 88 149 DE= -3.87D-11 DEPred=-3.75D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00258 0.00312 0.00454 0.00476 Eigenvalues --- 0.00596 0.01055 0.01208 0.01523 0.01613 Eigenvalues --- 0.01739 0.01833 0.01937 0.01996 0.02102 Eigenvalues --- 0.02149 0.02163 0.02174 0.02181 0.02191 Eigenvalues --- 0.02211 0.02213 0.02223 0.02243 0.02273 Eigenvalues --- 0.02280 0.02284 0.02352 0.02406 0.02470 Eigenvalues --- 0.02522 0.02986 0.03392 0.03892 0.04765 Eigenvalues --- 0.04886 0.05101 0.05338 0.05601 0.05686 Eigenvalues --- 0.05717 0.05808 0.06467 0.06743 0.07894 Eigenvalues --- 0.08040 0.08281 0.09194 0.09270 0.12249 Eigenvalues --- 0.13475 0.14209 0.15271 0.15652 0.15690 Eigenvalues --- 0.15919 0.15970 0.15978 0.15991 0.16005 Eigenvalues --- 0.16017 0.16046 0.16102 0.16515 0.16786 Eigenvalues --- 0.17559 0.19053 0.20376 0.21509 0.21922 Eigenvalues --- 0.22462 0.22731 0.22818 0.23423 0.23797 Eigenvalues --- 0.24177 0.24239 0.24547 0.24885 0.25242 Eigenvalues --- 0.25559 0.25900 0.26439 0.27063 0.27252 Eigenvalues --- 0.28414 0.28867 0.29777 0.31316 0.31396 Eigenvalues --- 0.32310 0.33029 0.33857 0.34097 0.34373 Eigenvalues --- 0.34528 0.34609 0.34803 0.34853 0.35271 Eigenvalues --- 0.35418 0.35481 0.35528 0.35536 0.35643 Eigenvalues --- 0.35676 0.35828 0.36064 0.36204 0.36517 Eigenvalues --- 0.36992 0.38628 0.41469 0.42199 0.42427 Eigenvalues --- 0.43008 0.43849 0.44173 0.45949 0.46271 Eigenvalues --- 0.46792 0.47027 0.47478 0.47668 0.47881 Eigenvalues --- 0.48732 0.49232 0.49665 0.50531 0.51538 Eigenvalues --- 0.52757 0.53495 0.55162 0.56271 0.60922 Eigenvalues --- 0.63118 0.65020 1.27511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.28329177D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33903174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 0.00000 0.00000 -0.00000 -0.00000 2.10511 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 -0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 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2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 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-0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.436820D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719661 2.594775 2 9 0 -3.548511 -0.954868 1.778517 3 9 0 -6.994523 -0.945090 -1.383024 4 8 0 -0.814691 0.222612 -1.278010 5 7 0 -2.097973 2.014387 0.698601 6 7 0 1.549818 -1.063086 0.252814 7 7 0 -1.832701 2.723084 -0.422885 8 7 0 -3.638167 3.568433 0.633412 9 7 0 8.612170 1.019629 -1.665205 10 6 0 -1.509665 -0.228775 -0.144018 11 6 0 -0.881539 -1.592038 0.276928 12 6 0 -1.347351 0.810986 0.992411 13 6 0 -2.997372 -0.431834 -0.467395 14 6 0 -0.813218 -2.562885 -0.906243 15 6 0 0.483076 -1.423717 0.893568 16 6 0 -3.942580 -0.781219 0.494747 17 6 0 -3.470300 -0.266404 -1.769012 18 6 0 2.649746 -0.992340 1.080794 19 6 0 -5.287164 -0.959116 0.221163 20 6 0 -4.810809 -0.435672 -2.096717 21 6 0 -3.181688 2.524949 1.303424 22 6 0 2.404306 -1.311044 2.387675 23 6 0 -5.698470 -0.778918 -1.090295 24 6 0 3.943166 -0.575760 0.505412 25 6 0 -2.782881 3.642508 -0.414553 26 6 0 5.141587 -0.713955 1.215402 27 6 0 3.975176 -0.026270 -0.781551 28 6 0 6.343829 -0.303488 0.662326 29 6 0 5.172817 0.385588 -1.344657 30 6 0 6.363299 0.250351 -0.622620 31 6 0 7.607171 0.675779 -1.200157 32 1 0 -1.539504 -2.010869 1.044091 33 1 0 -0.290343 1.069788 1.080966 34 1 0 -1.705040 0.422714 1.945146 35 1 0 -0.146058 -2.170460 -1.674229 36 1 0 -1.805637 -2.709189 -1.339315 37 1 0 -0.434454 -3.531924 -0.572754 38 1 0 -0.993026 1.173806 -1.371683 39 1 0 -2.753557 -0.004755 -2.537700 40 1 0 -5.985370 -1.226457 1.003832 41 1 0 -5.166820 -0.304919 -3.111223 42 1 0 -3.589827 2.111615 2.214401 43 1 0 3.087505 -1.315985 3.223797 44 1 0 -2.853506 4.391709 -1.189530 45 1 0 5.144376 -1.157863 2.205025 46 1 0 3.046715 0.073287 -1.331497 47 1 0 7.268802 -0.414881 1.216623 48 1 0 5.191330 0.813033 -2.340806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606240 4.266449 6.290062 0.000000 5 N 5.064232 3.476600 6.088338 2.960450 0.000000 6 N 2.560557 5.322822 8.700325 3.096344 4.793323 7 N 5.959177 4.617088 6.404824 2.831951 1.352905 8 N 7.145776 4.666857 5.975201 4.777036 2.188951 9 N 9.352722 12.792185 15.732406 9.468413 11.012914 10 C 3.850630 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126259 6.367304 2.390661 3.829337 12 C 3.656275 2.929387 6.373150 2.405145 1.448424 13 C 5.007405 2.370958 4.132677 2.418573 2.855252 14 C 3.925571 4.156378 6.407270 2.810196 5.017722 15 C 1.747183 4.154112 7.831120 3.018335 4.303532 16 C 5.225514 1.354072 3.587092 3.732832 3.355524 17 C 6.241870 3.614563 3.609674 2.744537 3.629656 18 C 2.536185 6.237516 9.954123 4.363758 5.632701 19 C 6.530945 2.334156 2.342795 4.862820 4.386411 20 C 7.387508 4.108576 2.353183 4.131898 4.601746 21 C 5.927747 3.531203 5.813423 4.191328 1.341984 22 C 1.717087 5.994495 10.133612 5.113833 5.846536 23 C 7.486020 3.589340 1.339051 4.988948 4.895536 24 C 3.984184 7.608530 11.105658 5.143461 6.575831 25 C 7.091284 5.150884 6.302533 4.039186 2.087819 26 C 4.712210 8.711655 12.413316 6.524684 7.753849 27 C 4.967134 8.001382 11.024531 4.821953 6.575582 28 C 6.085796 9.976400 13.509505 7.435461 8.754307 29 C 6.286280 9.360160 12.239948 5.990096 7.726078 30 C 6.763713 10.269469 13.432748 7.207902 8.743602 31 C 8.195602 11.661078 14.692520 8.434405 9.979328 32 H 2.780065 2.385504 6.064982 3.302415 4.078472 33 H 3.339734 3.898905 7.421388 2.560745 2.075090 34 H 3.322099 2.307354 6.397362 3.349850 2.059537 35 H 4.385153 4.997580 6.963319 2.516119 5.191651 36 H 4.794239 3.979463 5.480739 3.095350 5.152740 37 H 3.836559 4.676221 7.098080 3.839076 5.928339 38 H 5.209720 4.580995 6.364575 0.972290 2.492701 39 H 6.446262 4.490478 4.494808 2.323298 3.870447 40 H 6.937740 2.571416 2.606653 5.834597 5.070314 41 H 8.340398 5.191427 2.595570 4.751841 5.414033 42 H 5.801098 3.097583 5.820384 4.844239 2.129021 43 H 2.454607 6.801173 11.090882 6.153103 6.660119 44 H 8.040593 6.154527 6.757727 4.641763 3.128502 45 H 4.447791 8.705711 12.659867 7.039014 8.048858 46 H 4.889547 7.363850 10.092879 3.864662 5.861483 47 H 6.789965 10.845347 14.507988 8.483657 9.690520 48 H 7.106668 9.822378 12.349225 6.127839 7.988441 6 7 8 9 10 6 N 0.000000 7 N 5.121825 0.000000 8 N 6.964985 2.256122 0.000000 9 N 7.608765 10.655536 12.722059 0.000000 10 C 3.195933 2.982548 4.421958 10.311356 0.000000 11 C 2.488347 4.473783 5.861446 10.036094 1.558918 12 C 3.528844 2.427909 3.602809 10.310117 1.548845 13 C 4.646947 3.363324 4.198159 11.761078 1.535929 14 C 3.029315 5.405039 6.924156 10.111793 2.552272 15 C 1.295592 4.928674 6.478726 8.865632 2.544698 16 C 5.504945 4.192109 4.362496 12.865854 2.575323 17 C 5.470290 3.664809 4.528333 12.151162 2.546785 18 C 1.378549 6.013132 7.780659 6.865787 4.402715 19 C 6.837846 5.089863 4.836097 14.165638 3.864744 20 C 6.809664 4.652803 4.986136 13.508533 3.841014 21 C 6.030333 2.199810 1.321419 12.254543 3.531819 22 C 2.312847 6.490429 7.962300 7.771450 4.785389 23 C 7.377152 5.258671 5.110330 14.434670 4.329455 24 C 2.455485 6.716007 8.641026 5.390403 5.502320 25 C 6.431196 1.322215 1.354708 11.759711 4.084251 26 C 3.734872 7.945937 9.785788 4.831994 6.806069 27 C 2.833242 6.435761 8.537389 4.834921 5.525481 28 C 4.871060 8.785981 10.706673 3.509047 7.895134 29 C 4.216241 7.442502 9.574795 3.511966 6.817224 30 C 5.065679 8.563220 10.612098 2.595417 7.902038 31 C 6.467326 9.690552 11.755300 1.159536 9.222275 32 H 3.326909 4.964705 5.975086 10.935295 2.142043 33 H 2.936185 2.715479 4.201364 9.316582 2.161851 34 H 3.957990 3.303872 3.918313 10.946952 2.197092 35 H 2.795670 5.325167 7.103164 9.321121 2.823316 36 H 4.062463 5.509099 6.830692 11.069823 2.769257 37 H 3.273234 6.411137 7.882492 10.185848 3.500098 38 H 3.756160 2.001383 4.092849 9.610916 1.934247 39 H 5.236990 3.572327 4.858617 11.445101 2.706873 40 H 7.574284 5.905849 5.351405 15.008558 4.727035 41 H 7.550152 5.245218 5.600172 13.917829 4.710083 42 H 6.351575 3.227485 2.150390 12.850389 3.920030 43 H 3.354874 7.336266 8.706452 7.738175 5.801567 44 H 7.157123 2.100975 2.148626 11.960724 4.924213 45 H 4.091572 8.405193 10.096579 5.634337 7.117407 46 H 2.458065 5.626340 7.795163 5.655193 4.718257 47 H 5.835741 9.765868 11.626216 3.488179 8.885239 48 H 4.848432 7.527532 9.715875 3.493030 7.128435 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082935 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863938 4.489799 17 C 3.555962 3.645976 1.394717 3.616390 4.904884 18 C 3.670941 4.385953 5.882261 4.290343 2.217115 19 C 4.451206 4.387506 2.448527 4.884599 5.827834 20 C 4.733977 4.805456 2.437880 4.682200 6.159810 21 C 4.826382 2.529662 3.451426 6.031445 5.402817 22 C 3.915480 4.530421 6.172728 4.771736 2.436427 23 C 5.072799 5.079143 2.793636 5.204046 6.524031 24 C 4.935869 5.490884 7.009860 5.344588 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168005 26 C 6.158718 6.669444 8.315892 6.586321 4.723247 27 C 5.211496 5.672498 6.991395 5.420210 4.117481 28 C 7.349478 7.778512 9.410142 7.667373 5.971333 29 C 6.572349 6.939412 8.257709 6.687175 5.502445 30 C 7.529360 7.897896 9.386780 7.713439 6.299076 31 C 8.909713 9.220038 10.687380 9.026532 7.716496 32 H 1.094018 2.828862 2.627417 2.153141 2.111453 33 H 2.842764 1.091827 3.461257 4.173572 2.617415 34 H 2.742322 1.089220 2.867182 4.223691 3.050078 35 H 2.163913 4.176493 3.550952 1.090368 2.747183 36 H 2.171226 4.247188 2.714189 1.092635 3.446216 37 H 2.164487 4.705740 4.023705 1.092572 2.726995 38 H 3.221839 2.417875 2.722723 3.769857 3.749315 39 H 3.734441 3.886454 2.127910 3.601471 4.925732 40 H 5.168281 5.065819 3.424042 5.673233 6.472392 41 H 5.612476 5.716065 3.422344 5.377192 7.015082 42 H 4.980529 2.865937 3.743283 6.268885 5.552631 43 H 4.951116 5.401022 7.171636 5.816153 3.496374 44 H 6.468723 4.455439 4.879420 7.253233 7.020773 45 H 6.341744 6.891250 8.599826 6.866368 4.849569 46 H 4.559771 5.025193 6.126402 4.693540 3.710011 47 H 8.288352 8.705809 10.403390 8.627834 6.867910 48 H 7.036806 7.339256 8.492008 7.036291 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621691 6.789944 0.000000 19 C 1.383619 2.782380 7.983396 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487644 4.161107 6.813700 4.212247 4.793774 22 C 6.644311 7.271886 1.367388 7.998521 8.540137 23 C 2.365483 2.384967 8.628551 1.386205 1.385151 24 C 7.888429 7.760682 1.475648 9.242659 9.133607 25 C 4.662734 4.193650 7.295980 5.277358 4.855277 26 C 9.112956 9.125329 2.510954 10.478905 10.492748 27 C 8.055418 7.514510 2.481610 9.363043 8.893301 28 C 10.298860 10.110881 3.780989 11.657807 11.491551 29 C 9.372049 8.678055 3.761301 10.661670 10.045539 30 C 10.417476 9.913674 4.270407 11.743427 11.291780 31 C 11.764026 11.132011 5.706262 13.075049 12.499816 32 H 2.754741 3.832060 4.311445 3.978486 4.800767 33 H 4.136268 4.474361 3.591169 5.461129 5.727014 34 H 2.925697 4.169652 4.659790 4.208704 5.169070 35 H 4.587814 3.832101 4.098126 5.611670 4.994787 36 H 3.412826 2.987130 5.353030 4.197485 3.843644 37 H 4.583981 4.616385 4.323887 5.549634 5.573304 38 H 4.000694 2.892916 4.896593 5.052339 4.206134 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638632 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383805 4.640781 7.060586 4.035263 5.154145 43 H 7.560145 8.308705 2.211073 8.903834 9.563796 44 H 5.548157 4.734369 8.026714 6.045169 5.287497 45 H 9.254172 9.528920 2.741254 10.620369 10.868867 46 H 7.274310 6.540512 2.666888 8.539915 7.911086 47 H 11.240569 11.147393 4.656993 12.607117 12.525800 48 H 9.695892 8.747341 4.628862 10.931744 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793706 8.833709 0.000000 24 C 7.811194 2.540008 9.774901 0.000000 25 C 2.087925 7.700459 5.339129 7.992486 0.000000 26 C 8.931693 3.037012 11.082747 1.399785 9.188728 27 C 7.878866 3.763279 9.707792 1.399728 7.698438 28 C 9.957235 4.417220 12.178451 2.421144 10.001369 29 C 9.021471 4.947071 10.936437 2.420534 8.646719 30 C 9.999511 5.212816 12.114636 2.794989 9.757184 31 C 11.228839 6.624938 13.385376 4.230869 10.833829 32 H 4.830907 4.224762 4.834284 5.692923 5.969447 33 H 3.244511 3.825831 6.113912 4.578394 3.881779 34 H 2.647959 4.482017 5.158033 5.913714 4.134851 35 H 6.334693 4.872578 5.753838 4.900577 6.506168 36 H 6.022772 5.793866 4.352253 6.403379 6.492630 37 H 6.910358 4.664227 5.962948 5.391188 7.550670 38 H 3.711068 5.643502 5.102304 5.563314 3.195961 39 H 4.619192 7.250466 3.371472 7.377850 4.220325 40 H 4.692913 8.503461 2.160548 9.962311 5.997880 41 H 5.606961 9.411276 2.142773 9.805368 5.342038 42 H 1.080417 6.904655 4.870583 8.178545 3.147410 43 H 7.598907 1.079762 9.802713 2.944436 8.502098 44 H 3.131663 8.541802 5.902461 8.587393 1.080221 45 H 9.148734 2.750419 11.338873 2.161119 9.630533 46 H 7.193501 4.020112 8.789919 2.144556 6.896689 47 H 10.856466 5.083088 13.175907 3.404638 10.961727 48 H 9.290775 5.885383 11.076363 3.404059 8.677812 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138672 8.075136 7.516939 8.387213 33 H 5.718888 4.781733 6.787738 6.016469 6.916982 34 H 6.978599 6.316749 8.182743 7.624244 8.468838 35 H 6.199239 4.730644 7.145887 5.910366 7.024097 36 H 7.666254 6.397417 8.729705 7.633904 8.718030 37 H 6.498514 5.637202 7.608768 6.883620 7.779303 38 H 6.920270 5.145043 7.755581 6.216079 7.451805 39 H 8.770521 6.954162 9.648411 8.025155 9.319318 40 H 11.140762 10.190216 12.368413 11.516042 12.542565 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231437 8.412820 10.340172 9.614051 10.515594 43 H 2.935190 4.300482 4.264965 5.302325 5.289533 44 H 9.786369 8.143456 10.491197 8.971897 10.120362 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229794 3.324486 0.000000 34 H 9.832306 2.600313 1.779572 0.000000 35 H 8.272750 3.058828 4.255717 4.717505 0.000000 36 H 10.003916 2.497819 4.736511 4.539452 1.776682 37 H 9.097590 2.479704 4.891964 4.857301 1.774825 38 H 8.616313 4.034446 2.553443 3.474544 3.463092 39 H 10.468851 4.281079 4.507417 4.623637 3.497844 40 H 13.900836 4.514714 6.141011 4.682634 6.493128 41 H 12.953332 5.773588 6.576039 6.170919 5.545561 42 H 11.793795 4.750613 3.640971 2.545055 6.731802 43 H 6.630677 5.161705 4.657628 5.256093 5.930997 44 H 11.101082 6.907146 4.770756 5.186336 7.115284 45 H 4.585070 6.837371 5.980143 7.034221 6.637971 46 H 4.601957 5.569607 4.236620 5.782530 3.917354 47 H 2.672987 8.953390 7.704760 9.042242 8.149799 48 H 2.675109 8.045873 6.467085 8.129062 6.150875 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967245 4.805641 0.000000 39 H 3.106226 4.656196 2.418278 0.000000 40 H 5.015875 6.213973 6.027257 4.947688 0.000000 41 H 4.496413 6.265195 4.757434 2.498573 4.295687 42 H 6.249191 7.040891 4.525799 5.268855 4.283320 43 H 6.834168 5.632796 6.630855 8.308560 9.340949 44 H 7.179360 8.307598 3.721486 4.599614 6.795821 45 H 7.954347 6.669001 7.476445 9.284419 11.194589 46 H 5.593527 5.068705 4.187155 5.924877 9.419217 47 H 9.702685 8.500470 8.802332 10.710313 13.280700 48 H 7.897251 7.324896 6.270217 7.989291 11.843341 41 42 43 44 45 41 H 0.000000 42 H 6.057129 0.000000 43 H 10.454120 7.573248 0.000000 44 H 5.576974 4.162660 9.346167 0.000000 45 H 11.632316 9.326086 2.300786 10.309553 0.000000 46 H 8.412647 7.795631 4.762609 7.313107 4.292191 47 H 13.167651 11.193237 4.724826 11.460977 2.458078 48 H 10.446753 9.977221 6.318513 8.879851 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832808 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775451519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353616151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2411 763. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000012 -0.000001402 -0.000000870 2 9 0.000000020 -0.000000999 -0.000000448 3 9 -0.000000002 0.000000696 -0.000000386 4 8 -0.000000023 0.000000727 0.000000206 5 7 0.000000066 -0.000000380 0.000001141 6 7 0.000000005 -0.000000166 -0.000000482 7 7 -0.000000023 0.000000196 0.000001583 8 7 -0.000000061 -0.000000349 0.000001985 9 7 -0.000000042 0.000000841 0.000000502 10 6 -0.000000001 0.000000063 -0.000000063 11 6 -0.000000011 -0.000000203 -0.000000785 12 6 -0.000000017 -0.000000524 0.000000497 13 6 -0.000000010 0.000000267 -0.000000131 14 6 -0.000000003 0.000000479 -0.000001322 15 6 0.000000053 -0.000000518 -0.000000785 16 6 0.000000011 -0.000000292 -0.000000293 17 6 -0.000000024 0.000000988 -0.000000041 18 6 -0.000000008 -0.000000597 -0.000000563 19 6 0.000000027 -0.000000163 -0.000000407 20 6 -0.000000026 0.000001129 -0.000000124 21 6 0.000000023 -0.000000757 0.000001471 22 6 0.000000071 -0.000001296 -0.000000703 23 6 -0.000000026 0.000000581 -0.000000303 24 6 0.000000003 -0.000000253 -0.000000276 25 6 0.000000019 0.000000231 0.000002147 26 6 -0.000000017 -0.000000648 -0.000000387 27 6 -0.000000030 0.000000406 0.000000013 28 6 0.000000006 -0.000000403 -0.000000091 29 6 -0.000000109 0.000000711 0.000000141 30 6 -0.000000073 0.000000295 0.000000138 31 6 0.000000155 0.000000746 0.000000254 32 1 0.000000018 -0.000000596 -0.000001031 33 1 -0.000000010 -0.000000595 0.000000639 34 1 0.000000028 -0.000001090 0.000000322 35 1 -0.000000019 0.000000909 -0.000001135 36 1 -0.000000008 0.000000711 -0.000001395 37 1 0.000000004 0.000000308 -0.000001875 38 1 -0.000000016 0.000000727 0.000000701 39 1 -0.000000036 0.000001382 0.000000094 40 1 0.000000012 -0.000000585 -0.000000540 41 1 -0.000000033 0.000001679 -0.000000045 42 1 0.000000017 -0.000001239 0.000001284 43 1 0.000000043 -0.000001772 -0.000000697 44 1 -0.000000019 0.000000633 0.000002492 45 1 0.000000031 -0.000001202 -0.000000639 46 1 -0.000000000 0.000000725 0.000000063 47 1 0.000000037 -0.000000676 -0.000000261 48 1 -0.000000017 0.000001277 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002492 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000052 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 64 85 88 150 Trust test= 0.00D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00273 0.00319 0.00464 0.00476 Eigenvalues --- 0.00603 0.01057 0.01203 0.01525 0.01614 Eigenvalues --- 0.01741 0.01835 0.01937 0.02000 0.02102 Eigenvalues --- 0.02149 0.02162 0.02175 0.02181 0.02193 Eigenvalues --- 0.02211 0.02213 0.02228 0.02244 0.02273 Eigenvalues --- 0.02281 0.02285 0.02357 0.02408 0.02471 Eigenvalues --- 0.02522 0.02993 0.03404 0.03894 0.04769 Eigenvalues --- 0.04894 0.05104 0.05342 0.05601 0.05685 Eigenvalues --- 0.05724 0.05812 0.06463 0.06751 0.07897 Eigenvalues --- 0.08056 0.08281 0.09190 0.09272 0.12247 Eigenvalues --- 0.13458 0.14195 0.15269 0.15654 0.15686 Eigenvalues --- 0.15918 0.15971 0.15977 0.15991 0.16005 Eigenvalues --- 0.16017 0.16046 0.16103 0.16516 0.16786 Eigenvalues --- 0.17553 0.19071 0.20375 0.21477 0.21921 Eigenvalues --- 0.22461 0.22736 0.22820 0.23430 0.23798 Eigenvalues --- 0.24178 0.24233 0.24544 0.24884 0.25242 Eigenvalues --- 0.25559 0.25900 0.26435 0.27049 0.27236 Eigenvalues --- 0.28401 0.28901 0.29785 0.31312 0.31390 Eigenvalues --- 0.32308 0.33025 0.33858 0.34095 0.34375 Eigenvalues --- 0.34530 0.34608 0.34803 0.34852 0.35262 Eigenvalues --- 0.35417 0.35482 0.35526 0.35537 0.35643 Eigenvalues --- 0.35675 0.35823 0.36043 0.36208 0.36464 Eigenvalues --- 0.36990 0.38551 0.41486 0.42189 0.42435 Eigenvalues --- 0.43008 0.43806 0.44168 0.45915 0.46275 Eigenvalues --- 0.46792 0.46956 0.47475 0.47648 0.47879 Eigenvalues --- 0.48614 0.49141 0.49654 0.50450 0.51503 Eigenvalues --- 0.52747 0.53479 0.55153 0.56248 0.60908 Eigenvalues --- 0.63042 0.65029 1.27509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.40482040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33911486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 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 0.000278 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.598420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719573 2.594789 2 9 0 -3.548522 -0.954909 1.778499 3 9 0 -6.994504 -0.945144 -1.383075 4 8 0 -0.814691 0.222665 -1.277982 5 7 0 -2.098026 2.014392 0.698639 6 7 0 1.549831 -1.063066 0.252814 7 7 0 -1.832755 2.723109 -0.422834 8 7 0 -3.638245 3.568414 0.633458 9 7 0 8.612218 1.019482 -1.665256 10 6 0 -1.509672 -0.228749 -0.144004 11 6 0 -0.881527 -1.592008 0.276929 12 6 0 -1.347386 0.811000 0.992440 13 6 0 -2.997372 -0.431827 -0.467399 14 6 0 -0.813191 -2.562840 -0.906253 15 6 0 0.483084 -1.423675 0.893572 16 6 0 -3.942583 -0.781246 0.494728 17 6 0 -3.470291 -0.266381 -1.769017 18 6 0 2.649756 -0.992302 1.080797 19 6 0 -5.287160 -0.959164 0.221128 20 6 0 -4.810794 -0.435669 -2.096737 21 6 0 -3.181754 2.524928 1.303460 22 6 0 2.404308 -1.310968 2.387685 23 6 0 -5.698457 -0.778951 -1.090330 24 6 0 3.943182 -0.575754 0.505408 25 6 0 -2.782950 3.642518 -0.414498 26 6 0 5.141597 -0.713927 1.215413 27 6 0 3.975206 -0.026320 -0.781580 28 6 0 6.343847 -0.303497 0.662325 29 6 0 5.172855 0.385499 -1.344697 30 6 0 6.363332 0.250283 -0.622646 31 6 0 7.607212 0.675668 -1.200196 32 1 0 -1.539488 -2.010856 1.044086 33 1 0 -0.290383 1.069819 1.081009 34 1 0 -1.705077 0.422710 1.945167 35 1 0 -0.146039 -2.170396 -1.674236 36 1 0 -1.805608 -2.709158 -1.339324 37 1 0 -0.434410 -3.531877 -0.572775 38 1 0 -0.993042 1.173858 -1.371645 39 1 0 -2.753546 -0.004706 -2.537694 40 1 0 -5.985368 -1.226533 1.003785 41 1 0 -5.166797 -0.304904 -3.111244 42 1 0 -3.589894 2.111575 2.214427 43 1 0 3.087503 -1.315891 3.223811 44 1 0 -2.853580 4.391728 -1.189465 45 1 0 5.144376 -1.157790 2.205056 46 1 0 3.046750 0.073220 -1.331536 47 1 0 7.268815 -0.414875 1.216633 48 1 0 5.191379 0.812899 -2.340865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441132 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606213 4.266449 6.290064 0.000000 5 N 5.064191 3.476606 6.088340 2.960450 0.000000 6 N 2.560556 5.322839 8.700328 3.096354 4.793367 7 N 5.959134 4.617093 6.404826 2.831952 1.352904 8 N 7.145736 4.666864 5.975206 4.777038 2.188951 9 N 9.352723 12.792234 15.732423 9.468448 11.013045 10 C 3.850610 2.894864 5.668501 1.404521 2.467365 11 C 2.837050 3.126254 6.367302 2.390660 3.829338 12 C 3.656237 2.929390 6.373151 2.405144 1.448424 13 C 5.007395 2.370958 4.132677 2.418574 2.855251 14 C 3.925590 4.156365 6.407256 2.810201 5.017722 15 C 1.747183 4.154117 7.831120 3.018328 4.303537 16 C 5.225508 1.354072 3.587092 3.732833 3.355527 17 C 6.241861 3.614563 3.609674 2.744538 3.629651 18 C 2.536185 6.237534 9.954127 4.363758 5.632733 19 C 6.530943 2.334156 2.342795 4.862821 4.386414 20 C 7.387503 4.108576 2.353183 4.131900 4.601743 21 C 5.927708 3.531211 5.813427 4.191329 1.341984 22 C 1.717087 5.994503 10.133614 5.113815 5.846529 23 C 7.486017 3.589341 1.339051 4.988949 4.895537 24 C 3.984184 7.608558 11.105665 5.143473 6.575894 25 C 7.091242 5.150890 6.302537 4.039187 2.087819 26 C 4.712209 8.711676 12.413321 6.524691 7.753897 27 C 4.967136 8.001423 11.024544 4.821984 6.575690 28 C 6.085795 9.976429 13.509514 7.435476 8.754378 29 C 6.286281 9.360206 12.239963 5.990131 7.726203 30 C 6.763714 10.269509 13.432761 7.207929 8.743709 31 C 8.195604 11.661124 14.692535 8.434437 9.979449 32 H 2.780069 2.385498 6.064986 3.302415 4.078470 33 H 3.339685 3.898908 7.421389 2.560743 2.075089 34 H 3.322065 2.307358 6.397364 3.349850 2.059537 35 H 4.385171 4.997567 6.963296 2.516120 5.191651 36 H 4.794254 3.979442 5.480721 3.095362 5.152740 37 H 3.836593 4.676211 7.098071 3.839078 5.928340 38 H 5.209686 4.580997 6.364577 0.972290 2.492702 39 H 6.446252 4.490478 4.494807 2.323301 3.870441 40 H 6.937740 2.571416 2.606653 5.834598 5.070320 41 H 8.340393 5.191427 2.595570 4.751843 5.414029 42 H 5.801062 3.097591 5.820389 4.844239 2.129021 43 H 2.454607 6.801181 11.090885 6.153082 6.660104 44 H 8.040549 6.154533 6.757731 4.641765 3.128502 45 H 4.447788 8.705722 12.659870 7.039012 8.048877 46 H 4.889549 7.363897 10.092893 3.864703 5.861610 47 H 6.789963 10.845373 14.507996 8.483669 9.690581 48 H 7.106671 9.822432 12.349243 6.127885 7.988591 6 7 8 9 10 6 N 0.000000 7 N 5.121866 0.000000 8 N 6.965029 2.256122 0.000000 9 N 7.608765 10.655675 12.722223 0.000000 10 C 3.195952 2.982548 4.421958 10.311398 0.000000 11 C 2.488346 4.473784 5.861447 10.036093 1.558918 12 C 3.528886 2.427909 3.602809 10.310214 1.548845 13 C 4.646959 3.363323 4.198158 11.761111 1.535929 14 C 3.029296 5.405041 6.924155 10.111748 2.552272 15 C 1.295592 4.928677 6.478732 8.865632 2.544698 16 C 5.504957 4.192111 4.362500 12.865891 2.575323 17 C 5.470296 3.664804 4.528328 12.151182 2.546785 18 C 1.378549 6.013160 7.780694 6.865787 4.402725 19 C 6.837854 5.089866 4.836104 14.165669 3.864744 20 C 6.809667 4.652800 4.986133 13.508548 3.841014 21 C 6.030377 2.199810 1.321419 12.254689 3.531819 22 C 2.312847 6.490416 7.962294 7.771452 4.785383 23 C 7.377157 5.258672 5.110333 14.434691 4.329455 24 C 2.455485 6.716069 8.641097 5.390403 5.502342 25 C 6.431237 1.322215 1.354708 11.759870 4.084251 26 C 3.734873 7.945984 9.785844 4.831994 6.806085 27 C 2.833241 6.435874 8.537510 4.834921 5.525519 28 C 4.871060 8.786053 10.706759 3.509048 7.895157 29 C 4.216240 7.442635 9.574942 3.511967 6.817266 30 C 5.065679 8.563331 10.612225 2.595417 7.902072 31 C 6.467325 9.690681 11.755449 1.159536 9.222315 32 H 3.326907 4.964704 5.975086 10.935292 2.142044 33 H 2.936238 2.715479 4.201364 9.316695 2.161851 34 H 3.958032 3.303872 3.918312 10.947048 2.197093 35 H 2.795654 5.325168 7.103161 9.321076 2.823314 36 H 4.062450 5.509103 6.830691 11.069782 2.769259 37 H 3.273200 6.411139 7.882492 10.185767 3.500098 38 H 3.756181 2.001384 4.092852 9.610986 1.934247 39 H 5.236995 3.572319 4.858609 11.445116 2.706875 40 H 7.574293 5.905854 5.351415 15.008593 4.727034 41 H 7.550152 5.245213 5.600167 13.917835 4.710083 42 H 6.351618 3.227485 2.150391 12.850530 3.920030 43 H 3.354874 7.336244 8.706437 7.738179 5.801558 44 H 7.157162 2.100975 2.148626 11.960892 4.924214 45 H 4.091573 8.405209 10.096601 5.634337 7.117412 46 H 2.458063 5.626475 7.795302 5.655194 4.718304 47 H 5.835741 9.765929 11.626291 3.488179 8.885258 48 H 4.848431 7.527695 9.716054 3.493031 7.128485 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908094 3.082930 0.000000 15 C 1.506900 2.890358 3.866468 2.493471 0.000000 16 C 3.174087 3.085127 1.393272 3.863925 4.489801 17 C 3.555964 3.645973 1.394717 3.616388 4.904884 18 C 3.670941 4.385983 5.882269 4.290333 2.217116 19 C 4.451203 4.387508 2.448527 4.884584 5.827836 20 C 4.733978 4.805455 2.437880 4.682194 6.159809 21 C 4.826383 2.529661 3.451425 6.031443 5.402824 22 C 3.915481 4.530416 6.172726 4.771741 2.436428 23 C 5.072797 5.079143 2.793636 5.204034 6.524032 24 C 4.935869 5.490938 7.009876 5.344566 3.583563 25 C 5.611928 3.472435 4.080326 6.529030 6.168009 26 C 6.158718 6.669484 8.315903 6.586308 4.723248 27 C 5.211495 5.672587 6.991422 5.420169 4.117481 28 C 7.349478 7.778569 9.410160 7.667351 5.971333 29 C 6.572347 6.939510 8.257740 6.687128 5.502445 30 C 7.529359 7.897979 9.386807 7.713402 6.299076 31 C 8.909711 9.220130 10.687410 9.026491 7.716496 32 H 1.094018 2.828859 2.627422 2.153141 2.111453 33 H 2.842766 1.091827 3.461256 4.173578 2.617422 34 H 2.742324 1.089221 2.867182 4.223691 3.050088 35 H 2.163913 4.176496 3.550940 1.090368 2.747185 36 H 2.171226 4.247188 2.714183 1.092635 3.446216 37 H 2.164486 4.705742 4.023703 1.092572 2.726992 38 H 3.221839 2.417875 2.722723 3.769861 3.749311 39 H 3.734446 3.886452 2.127911 3.601476 4.925732 40 H 5.168277 5.065822 3.424042 5.673216 6.472394 41 H 5.612477 5.716063 3.422344 5.377188 7.015081 42 H 4.980530 2.865936 3.743283 6.268882 5.552639 43 H 4.951117 5.401011 7.171632 5.816161 3.496374 44 H 6.468725 4.455439 4.879419 7.253235 7.020775 45 H 6.341745 6.891266 8.599831 6.866368 4.849570 46 H 4.559770 5.025297 6.126435 4.693487 3.710011 47 H 8.288351 8.705858 10.403405 8.627817 6.867910 48 H 7.036804 7.339371 8.492046 7.036234 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621703 6.789946 0.000000 19 C 1.383619 2.782380 7.983405 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487649 4.161103 6.813735 4.212253 4.793772 22 C 6.644314 7.271881 1.367388 7.998526 8.540134 23 C 2.365483 2.384967 8.628556 1.386205 1.385151 24 C 7.888449 7.760690 1.475648 9.242675 9.133613 25 C 4.662738 4.193644 7.296009 5.277363 4.855274 26 C 9.112971 9.125335 2.510954 10.478918 10.492752 27 C 8.055449 7.514525 2.481610 9.363068 8.893312 28 C 10.298882 10.110890 3.780989 11.657825 11.491558 29 C 9.372085 8.678074 3.761301 10.661699 10.045552 30 C 10.417507 9.913689 4.270408 11.743452 11.291791 31 C 11.764061 11.132030 5.706263 13.075079 12.499829 32 H 2.754741 3.832068 4.311445 3.978488 4.800774 33 H 4.136269 4.474359 3.591206 5.461130 5.727013 34 H 2.925699 4.169651 4.659824 4.208706 5.169070 35 H 4.587798 3.832089 4.098119 5.611650 4.994770 36 H 3.412807 2.987133 5.353022 4.197463 3.843640 37 H 4.583973 4.616387 4.323866 5.549623 5.573302 38 H 4.000696 2.892915 4.896601 5.052342 4.206134 39 H 3.348493 1.083079 6.577575 3.865396 2.147659 40 H 2.151835 3.864704 8.638643 1.082374 3.408568 41 H 3.837791 2.163606 8.896304 3.398124 1.083080 42 H 3.383810 4.640777 7.060623 4.035269 5.154143 43 H 7.560148 8.308698 2.211072 8.903839 9.563792 44 H 5.548161 4.734363 8.026741 6.045173 5.287493 45 H 9.254179 9.528922 2.741254 10.620375 10.868868 46 H 7.274347 6.540530 2.666888 8.539943 7.911099 47 H 11.240588 11.147401 4.656993 12.607133 12.525806 48 H 9.695934 8.747364 4.628863 10.931779 10.082756 21 22 23 24 25 21 C 0.000000 22 C 6.862487 0.000000 23 C 4.793709 8.833710 0.000000 24 C 7.811263 2.540008 9.774911 0.000000 25 C 2.087925 7.700448 5.339131 7.992552 0.000000 26 C 8.931747 3.037010 11.082755 1.399785 9.188779 27 C 7.878980 3.763281 9.707808 1.399728 7.698558 28 C 9.957314 4.417220 12.178462 2.421144 10.001449 29 C 9.021606 4.947072 10.936456 2.420535 8.646864 30 C 9.999627 5.212817 12.114652 2.794989 9.757307 31 C 11.228973 6.624940 13.385396 4.230870 10.833974 32 H 4.830905 4.224764 4.834289 5.692922 5.969447 33 H 3.244511 3.825822 6.113912 4.578461 3.881779 34 H 2.647958 4.482020 5.158035 5.913769 4.134851 35 H 6.334691 4.872586 5.753817 4.900557 6.506167 36 H 6.022768 5.793870 4.352238 6.403361 6.492633 37 H 6.910357 4.664234 5.962941 5.391146 7.550670 38 H 3.711069 5.643484 5.102306 5.563342 3.195963 39 H 4.619185 7.250458 3.371471 7.377854 4.220316 40 H 4.692922 8.503469 2.160548 9.962329 5.997888 41 H 5.606957 9.411271 2.142773 9.805369 5.342033 42 H 1.080417 6.904656 4.870585 8.178614 3.147410 43 H 7.598896 1.079762 9.802715 2.944437 8.502077 44 H 3.131663 8.541787 5.902463 8.587459 1.080221 45 H 9.148755 2.750416 11.338877 2.161119 9.630551 46 H 7.193631 4.020114 8.789938 2.144556 6.896828 47 H 10.856536 5.083087 13.175917 3.404638 10.961797 48 H 9.290936 5.885385 11.076387 3.404059 8.677992 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807957 6.138671 8.075133 7.516937 8.387210 33 H 5.718936 4.781842 6.787805 6.016586 6.917081 34 H 6.978641 6.316834 8.182801 7.624338 8.468920 35 H 6.199231 4.730598 7.145870 5.910316 7.024061 36 H 7.666243 6.397383 8.729686 7.633863 8.717998 37 H 6.498485 5.637130 7.608723 6.883539 7.779235 38 H 6.920289 5.145104 7.755614 6.216150 7.451860 39 H 8.770524 6.954172 9.648417 8.025169 9.319329 40 H 11.140777 10.190244 12.368433 11.516074 12.542593 41 H 11.187058 9.438282 12.113412 10.512172 11.808693 42 H 9.231491 8.412930 10.340251 9.614180 10.515707 43 H 2.935188 4.300484 4.264965 5.302328 5.289535 44 H 9.786419 8.143577 10.491279 8.972047 10.120490 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793689 0.000000 33 H 8.229901 3.324482 0.000000 34 H 9.832397 2.600309 1.779572 0.000000 35 H 8.272708 3.058828 4.255726 4.717508 0.000000 36 H 10.003879 2.497817 4.736516 4.539448 1.776682 37 H 9.097515 2.479706 4.891968 4.857302 1.774825 38 H 8.616378 4.034446 2.553442 3.474544 3.463093 39 H 10.468864 4.281089 4.507414 4.623637 3.497837 40 H 13.900869 4.514714 6.141013 4.682638 6.493107 41 H 12.953338 5.773597 6.576037 6.170918 5.545545 42 H 11.793925 4.750610 3.640970 2.545054 6.731799 43 H 6.630680 5.161707 4.657610 5.256090 5.931007 44 H 11.101234 6.907146 4.770756 5.186336 7.115283 45 H 4.585070 6.837369 5.980162 7.034240 6.637979 46 H 4.601958 5.569607 4.236749 5.782627 3.917290 47 H 2.672987 8.953386 7.704816 9.042292 8.149788 48 H 2.675109 8.045871 6.467221 8.129171 6.150811 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967256 4.805642 0.000000 39 H 3.106241 4.656204 2.418276 0.000000 40 H 5.015849 6.213960 6.027260 4.947687 0.000000 41 H 4.496413 6.265195 4.757434 2.498572 4.295687 42 H 6.249183 7.040890 4.525800 5.268850 4.283330 43 H 6.834174 5.632808 6.630830 8.308550 9.340958 44 H 7.179365 8.307599 3.721489 4.599604 6.795829 45 H 7.954348 6.668994 7.476448 9.284420 11.194596 46 H 5.593484 5.068620 4.187234 5.924890 9.419248 47 H 9.702670 8.500433 8.802360 10.710319 13.280718 48 H 7.897201 7.324801 6.270306 7.989308 11.843379 41 42 43 44 45 41 H 0.000000 42 H 6.057126 0.000000 43 H 10.454114 7.573243 0.000000 44 H 5.576967 4.162660 9.346143 0.000000 45 H 11.632315 9.326109 2.300779 10.309570 0.000000 46 H 8.412651 7.795754 4.762612 7.313247 4.292191 47 H 13.167653 11.193306 4.724825 11.461048 2.458077 48 H 10.446759 9.977374 6.318517 8.880039 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832822 0.0629469 0.0598730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0757010177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0335175072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2776 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 813 241. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 -0.000001512 -0.000000871 2 9 0.000000004 -0.000001010 -0.000000442 3 9 -0.000000093 0.000000756 -0.000000369 4 8 -0.000000009 0.000000689 0.000000098 5 7 -0.000000033 -0.000000377 0.000001244 6 7 -0.000000043 -0.000000073 -0.000000538 7 7 -0.000000007 0.000000224 0.000001435 8 7 0.000000203 -0.000000458 0.000002004 9 7 -0.000000006 0.000001010 0.000000527 10 6 -0.000000025 0.000000002 0.000000010 11 6 -0.000000004 -0.000000111 -0.000000717 12 6 0.000000019 -0.000000577 0.000000498 13 6 -0.000000003 0.000000234 -0.000000233 14 6 -0.000000007 0.000000452 -0.000001355 15 6 0.000000128 -0.000000448 -0.000000799 16 6 0.000000015 -0.000000264 -0.000000242 17 6 -0.000000049 0.000000868 -0.000000113 18 6 -0.000000055 -0.000000594 -0.000000569 19 6 -0.000000088 -0.000000125 -0.000000455 20 6 -0.000000040 0.000001141 -0.000000100 21 6 -0.000000068 -0.000000775 0.000001657 22 6 0.000000058 -0.000001404 -0.000000619 23 6 0.000000140 0.000000578 -0.000000272 24 6 -0.000000033 -0.000000300 -0.000000383 25 6 -0.000000099 0.000000312 0.000002045 26 6 0.000000102 -0.000000742 -0.000000417 27 6 0.000000012 0.000000464 -0.000000029 28 6 0.000000038 -0.000000321 -0.000000317 29 6 0.000000113 0.000000764 0.000000305 30 6 0.000000050 0.000000373 0.000000127 31 6 -0.000000236 0.000000513 0.000000384 32 1 0.000000009 -0.000000561 -0.000001035 33 1 0.000000066 -0.000000594 0.000000660 34 1 0.000000016 -0.000001094 0.000000329 35 1 -0.000000014 0.000000906 -0.000001118 36 1 -0.000000019 0.000000732 -0.000001400 37 1 -0.000000019 0.000000310 -0.000001852 38 1 -0.000000049 0.000000734 0.000000720 39 1 0.000000025 0.000001345 0.000000111 40 1 0.000000022 -0.000000541 -0.000000513 41 1 -0.000000040 0.000001669 -0.000000029 42 1 0.000000031 -0.000001188 0.000001235 43 1 0.000000034 -0.000001768 -0.000000678 44 1 -0.000000009 0.000000623 0.000002482 45 1 0.000000039 -0.000001216 -0.000000669 46 1 -0.000000026 0.000000721 0.000000061 47 1 -0.000000010 -0.000000669 -0.000000275 48 1 -0.000000043 0.000001300 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002482 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000079 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 64 72 83 85 88 151 DE= 6.14D-11 DEPred=-2.60D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00230 0.00296 0.00306 0.00447 0.00472 Eigenvalues --- 0.00603 0.01059 0.01212 0.01516 0.01595 Eigenvalues --- 0.01752 0.01833 0.01927 0.01996 0.02102 Eigenvalues --- 0.02149 0.02162 0.02167 0.02181 0.02193 Eigenvalues --- 0.02210 0.02213 0.02221 0.02243 0.02273 Eigenvalues --- 0.02281 0.02284 0.02357 0.02407 0.02475 Eigenvalues --- 0.02520 0.02990 0.03379 0.03889 0.04768 Eigenvalues --- 0.04885 0.05099 0.05353 0.05598 0.05686 Eigenvalues --- 0.05728 0.05873 0.06473 0.06724 0.07943 Eigenvalues --- 0.08038 0.08282 0.09193 0.09280 0.12256 Eigenvalues --- 0.13471 0.14264 0.15256 0.15659 0.15669 Eigenvalues --- 0.15909 0.15964 0.15980 0.15991 0.16005 Eigenvalues --- 0.16017 0.16042 0.16104 0.16513 0.16730 Eigenvalues --- 0.17514 0.19110 0.20444 0.21461 0.21917 Eigenvalues --- 0.22467 0.22736 0.22810 0.23436 0.23810 Eigenvalues --- 0.24181 0.24232 0.24547 0.24876 0.25268 Eigenvalues --- 0.25566 0.25901 0.26436 0.26972 0.27234 Eigenvalues --- 0.28338 0.28968 0.29785 0.31276 0.31397 Eigenvalues --- 0.32394 0.33018 0.33816 0.34057 0.34377 Eigenvalues --- 0.34535 0.34608 0.34823 0.34862 0.35249 Eigenvalues --- 0.35405 0.35475 0.35516 0.35536 0.35643 Eigenvalues --- 0.35672 0.35754 0.35959 0.36244 0.36460 Eigenvalues --- 0.37173 0.38564 0.41685 0.42059 0.42460 Eigenvalues --- 0.43025 0.43836 0.44176 0.45959 0.46269 Eigenvalues --- 0.46785 0.46827 0.47423 0.47653 0.47883 Eigenvalues --- 0.48543 0.49264 0.49590 0.50443 0.51635 Eigenvalues --- 0.52757 0.53527 0.55083 0.56281 0.60869 Eigenvalues --- 0.62911 0.64780 1.27555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.92440437D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33573 0.66427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 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1.85648 A18 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90865 -0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10511 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 -0.00000 1.89346 A36 1.98577 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0.00000 -0.00000 0.00000 -0.74197 D7 1.37385 -0.00000 0.00000 -0.00000 0.00000 1.37385 D8 3.03543 0.00000 -0.00000 -0.00000 -0.00000 3.03543 D9 0.01182 0.00000 -0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 -0.00000 0.00000 0.00000 -1.03352 D11 1.04952 0.00000 -0.00000 0.00000 0.00000 1.04952 D12 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D13 1.96259 0.00000 -0.00000 -0.00000 -0.00000 1.96259 D14 -2.23755 0.00000 -0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17140 0.00000 -0.00000 -0.00000 -0.00000 -0.17140 D16 -0.01814 -0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 -0.00000 0.00000 -0.00000 3.12770 D18 -3.02637 0.00000 0.00000 0.00000 0.00000 -3.02636 D19 0.11947 0.00000 0.00000 0.00000 0.00000 0.11947 D20 -0.00572 -0.00000 -0.00000 0.00000 -0.00000 -0.00572 D21 3.13965 -0.00000 -0.00000 0.00000 0.00000 3.13966 D22 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00094 D23 -3.12673 0.00000 0.00001 -0.00000 0.00000 -3.12673 D24 -0.00207 0.00000 0.00000 -0.00000 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1.05888 0.00000 0.00000 -0.00000 0.00000 1.05888 D62 -1.03130 0.00000 0.00000 -0.00000 0.00000 -1.03129 D63 1.92792 0.00000 0.00003 0.00000 0.00003 1.92794 D64 -1.21772 0.00000 0.00003 -0.00000 0.00003 -1.21770 D65 -2.17889 0.00000 0.00003 0.00000 0.00003 -2.17886 D66 0.95866 0.00000 0.00003 -0.00000 0.00003 0.95869 D67 -0.10695 0.00000 0.00003 -0.00000 0.00003 -0.10692 D68 3.03060 0.00000 0.00003 -0.00000 0.00003 3.03063 D69 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D70 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D71 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 -0.00000 0.00000 -3.13606 D74 0.01367 0.00000 0.00000 -0.00000 0.00000 0.01367 D75 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D76 -3.13073 0.00000 -0.00000 0.00000 0.00000 -3.13073 D77 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D78 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 0.00000 0.00000 -0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 -0.00000 0.00000 -3.13666 D81 0.00087 0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 -0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12281 D87 3.13063 -0.00000 -0.00001 0.00000 -0.00000 3.13062 D88 0.00357 -0.00000 -0.00000 0.00000 -0.00000 0.00357 D89 -2.93455 0.00000 0.00001 0.00001 0.00001 -2.93453 D90 0.20893 0.00000 0.00001 0.00000 0.00001 0.20894 D91 0.22279 0.00000 0.00001 0.00000 0.00001 0.22281 D92 -2.91692 0.00000 0.00001 0.00000 0.00002 -2.91690 D93 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 -0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00380 0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13925 -0.00000 0.00000 -0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.158867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719626 2.594782 2 9 0 -3.548516 -0.954882 1.778510 3 9 0 -6.994514 -0.945118 -1.383047 4 8 0 -0.814691 0.222635 -1.277998 5 7 0 -2.097996 2.014391 0.698615 6 7 0 1.549823 -1.063074 0.252816 7 7 0 -1.832725 2.723096 -0.422866 8 7 0 -3.638202 3.568426 0.633428 9 7 0 8.612190 1.019565 -1.665228 10 6 0 -1.509668 -0.228763 -0.144011 11 6 0 -0.881534 -1.592024 0.276931 12 6 0 -1.347366 0.810995 0.992423 13 6 0 -2.997372 -0.431831 -0.467397 14 6 0 -0.813207 -2.562866 -0.906244 15 6 0 0.483079 -1.423698 0.893571 16 6 0 -3.942582 -0.781229 0.494739 17 6 0 -3.470295 -0.266396 -1.769015 18 6 0 2.649750 -0.992324 1.080796 19 6 0 -5.287162 -0.959137 0.221148 20 6 0 -4.810802 -0.435674 -2.096726 21 6 0 -3.181717 2.524942 1.303437 22 6 0 2.404309 -1.311015 2.387679 23 6 0 -5.698464 -0.778935 -1.090311 24 6 0 3.943173 -0.575757 0.505411 25 6 0 -2.782911 3.642513 -0.414533 26 6 0 5.141593 -0.713952 1.215403 27 6 0 3.975187 -0.026281 -0.781559 28 6 0 6.343838 -0.303500 0.662322 29 6 0 5.172831 0.385560 -1.344669 30 6 0 6.363313 0.250322 -0.622631 31 6 0 7.607189 0.675731 -1.200174 32 1 0 -1.539497 -2.010861 1.044092 33 1 0 -0.290361 1.069804 1.080984 34 1 0 -1.705056 0.422716 1.945155 35 1 0 -0.146051 -2.170434 -1.674230 36 1 0 -1.805625 -2.709177 -1.339314 37 1 0 -0.434435 -3.531903 -0.572759 38 1 0 -0.993034 1.173828 -1.371667 39 1 0 -2.753551 -0.004737 -2.537697 40 1 0 -5.985369 -1.226490 1.003812 41 1 0 -5.166809 -0.304919 -3.111233 42 1 0 -3.589856 2.111602 2.214410 43 1 0 3.087507 -1.315949 3.223803 44 1 0 -2.853539 4.391716 -1.189506 45 1 0 5.144379 -1.157848 2.205031 46 1 0 3.046727 0.073275 -1.331506 47 1 0 7.268810 -0.414895 1.216620 48 1 0 5.191348 0.812993 -2.340824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606230 4.266449 6.290063 0.000000 5 N 5.064220 3.476603 6.088341 2.960450 0.000000 6 N 2.560556 5.322830 8.700325 3.096347 4.793341 7 N 5.959164 4.617090 6.404827 2.831951 1.352905 8 N 7.145764 4.666859 5.975206 4.777037 2.188951 9 N 9.352722 12.792207 15.732413 9.468428 11.012971 10 C 3.850624 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126257 6.367302 2.390661 3.829338 12 C 3.656264 2.929388 6.373152 2.405144 1.448424 13 C 5.007403 2.370958 4.132677 2.418573 2.855252 14 C 3.925577 4.156372 6.407261 2.810199 5.017722 15 C 1.747183 4.154115 7.831119 3.018332 4.303535 16 C 5.225514 1.354072 3.587092 3.732833 3.355526 17 C 6.241867 3.614563 3.609674 2.744537 3.629655 18 C 2.536185 6.237525 9.954124 4.363759 5.632716 19 C 6.530946 2.334156 2.342795 4.862820 4.386414 20 C 7.387507 4.108576 2.353183 4.131899 4.601746 21 C 5.927736 3.531206 5.813428 4.191329 1.341984 22 C 1.717087 5.994501 10.133614 5.113827 5.846538 23 C 7.486020 3.589340 1.339051 4.988948 4.895538 24 C 3.984184 7.608543 11.105660 5.143466 6.575859 25 C 7.091271 5.150887 6.302537 4.039186 2.087819 26 C 4.712209 8.711666 12.413318 6.524688 7.753875 27 C 4.967135 8.001398 11.024536 4.821965 6.575623 28 C 6.085795 9.976414 13.509509 7.435469 8.754342 29 C 6.286280 9.360179 12.239954 5.990110 7.726127 30 C 6.763713 10.269487 13.432753 7.207914 8.743648 31 C 8.195603 11.661098 14.692526 8.434418 9.979380 32 H 2.780067 2.385502 6.064983 3.302415 4.078471 33 H 3.339719 3.898907 7.421390 2.560744 2.075090 34 H 3.322089 2.307356 6.397364 3.349850 2.059537 35 H 4.385159 4.997574 6.963305 2.516119 5.191651 36 H 4.794243 3.979453 5.480728 3.095356 5.152740 37 H 3.836569 4.676217 7.098074 3.839077 5.928339 38 H 5.209709 4.580995 6.364576 0.972290 2.492701 39 H 6.446259 4.490478 4.494808 2.323299 3.870446 40 H 6.937742 2.571416 2.606653 5.834597 5.070318 41 H 8.340396 5.191427 2.595570 4.751841 5.414033 42 H 5.801088 3.097586 5.820389 4.844239 2.129021 43 H 2.454607 6.801179 11.090884 6.153097 6.660119 44 H 8.040580 6.154530 6.757731 4.641764 3.128502 45 H 4.447789 8.705719 12.659868 7.039015 8.048875 46 H 4.889548 7.363867 10.092883 3.864676 5.861527 47 H 6.789964 10.845361 14.507991 8.483664 9.690553 48 H 7.106669 9.822399 12.349231 6.127857 7.988497 6 7 8 9 10 6 N 0.000000 7 N 5.121841 0.000000 8 N 6.965003 2.256122 0.000000 9 N 7.608765 10.655596 12.722131 0.000000 10 C 3.195940 2.982548 4.421958 10.311374 0.000000 11 C 2.488346 4.473783 5.861446 10.036094 1.558918 12 C 3.528861 2.427909 3.602809 10.310159 1.548845 13 C 4.646952 3.363324 4.198158 11.761092 1.535929 14 C 3.029308 5.405040 6.924155 10.111775 2.552272 15 C 1.295592 4.928676 6.478729 8.865632 2.544698 16 C 5.504950 4.192110 4.362498 12.865870 2.575323 17 C 5.470291 3.664808 4.528332 12.151170 2.546785 18 C 1.378549 6.013146 7.780676 6.865787 4.402720 19 C 6.837849 5.089865 4.836101 14.165651 3.864744 20 C 6.809664 4.652803 4.986136 13.508539 3.841014 21 C 6.030351 2.199810 1.321419 12.254606 3.531819 22 C 2.312847 6.490429 7.962303 7.771451 4.785388 23 C 7.377153 5.258673 5.110333 14.434679 4.329455 24 C 2.455485 6.716034 8.641058 5.390403 5.502329 25 C 6.431212 1.322215 1.354708 11.759780 4.084251 26 C 3.734872 7.945963 9.785818 4.831994 6.806077 27 C 2.833242 6.435804 8.537435 4.834921 5.525496 28 C 4.871060 8.786017 10.706716 3.509047 7.895145 29 C 4.216241 7.442554 9.574853 3.511966 6.817241 30 C 5.065679 8.563268 10.612153 2.595417 7.902053 31 C 6.467326 9.690608 11.755364 1.159536 9.222292 32 H 3.326908 4.964704 5.975085 10.935294 2.142044 33 H 2.936206 2.715479 4.201364 9.316631 2.161850 34 H 3.958007 3.303872 3.918313 10.946993 2.197093 35 H 2.795665 5.325167 7.103162 9.321103 2.823315 36 H 4.062458 5.509101 6.830692 11.069806 2.769259 37 H 3.273220 6.411138 7.882492 10.185813 3.500098 38 H 3.756168 2.001383 4.092850 9.610947 1.934247 39 H 5.236991 3.572325 4.858615 11.445107 2.706874 40 H 7.574287 5.905852 5.351411 15.008573 4.727034 41 H 7.550151 5.245217 5.600172 13.917831 4.710083 42 H 6.351592 3.227485 2.150391 12.850450 3.920031 43 H 3.354874 7.336263 8.706453 7.738177 5.801565 44 H 7.157139 2.100975 2.148626 11.960796 4.924213 45 H 4.091571 8.405209 10.096599 5.634337 7.117411 46 H 2.458066 5.626387 7.795211 5.655194 4.718274 47 H 5.835740 9.765902 11.626257 3.488179 8.885249 48 H 4.848432 7.527593 9.715942 3.493030 7.128454 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082932 0.000000 15 C 1.506900 2.890355 3.866468 2.493471 0.000000 16 C 3.174089 3.085127 1.393272 3.863931 4.489800 17 C 3.555962 3.645975 1.394717 3.616388 4.904883 18 C 3.670941 4.385967 5.882265 4.290339 2.217115 19 C 4.451204 4.387507 2.448527 4.884591 5.827835 20 C 4.733977 4.805456 2.437880 4.682195 6.159809 21 C 4.826382 2.529661 3.451426 6.031444 5.402821 22 C 3.915481 4.530423 6.172728 4.771736 2.436428 23 C 5.072797 5.079144 2.793636 5.204039 6.524031 24 C 4.935869 5.490907 7.009867 5.344579 3.583562 25 C 5.611927 3.472435 4.080326 6.529030 6.168008 26 C 6.158717 6.669466 8.315898 6.586312 4.723247 27 C 5.211496 5.672532 6.991406 5.420197 4.117481 28 C 7.349478 7.778540 9.410151 7.667361 5.971332 29 C 6.572349 6.939451 8.257721 6.687159 5.502446 30 C 7.529360 7.897932 9.386792 7.713424 6.299076 31 C 8.909712 9.220078 10.687393 9.026515 7.716496 32 H 1.094018 2.828860 2.627419 2.153141 2.111453 33 H 2.842765 1.091827 3.461256 4.173575 2.617419 34 H 2.742323 1.089221 2.867183 4.223691 3.050083 35 H 2.163913 4.176495 3.550946 1.090368 2.747184 36 H 2.171226 4.247188 2.714186 1.092635 3.446216 37 H 2.164487 4.705741 4.023704 1.092572 2.726992 38 H 3.221839 2.417875 2.722723 3.769859 3.749314 39 H 3.734442 3.886453 2.127910 3.601471 4.925731 40 H 5.168278 5.065821 3.424042 5.673224 6.472393 41 H 5.612475 5.716065 3.422344 5.377188 7.015081 42 H 4.980530 2.865937 3.743284 6.268884 5.552635 43 H 4.951117 5.401023 7.171636 5.816154 3.496374 44 H 6.468724 4.455439 4.879420 7.253234 7.020774 45 H 6.341743 6.891264 8.599830 6.866363 4.849568 46 H 4.559773 5.025229 6.126414 4.693525 3.710012 47 H 8.288351 8.705835 10.403398 8.627823 6.867910 48 H 7.036806 7.339300 8.492023 7.036272 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621696 6.789945 0.000000 19 C 1.383619 2.782380 7.983400 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487647 4.161107 6.813717 4.212251 4.793775 22 C 6.644314 7.271885 1.367388 7.998525 8.540137 23 C 2.365483 2.384967 8.628552 1.386205 1.385151 24 C 7.888438 7.760685 1.475648 9.242666 9.133609 25 C 4.662736 4.193649 7.295994 5.277361 4.855278 26 C 9.112963 9.125331 2.510954 10.478912 10.492750 27 C 8.055430 7.514515 2.481610 9.363053 8.893305 28 C 10.298871 10.110885 3.780989 11.657815 11.491553 29 C 9.372064 8.678062 3.761301 10.661682 10.045544 30 C 10.417489 9.913680 4.270408 11.743438 11.291784 31 C 11.764041 11.132019 5.706262 13.075062 12.499821 32 H 2.754741 3.832063 4.311445 3.978486 4.800769 33 H 4.136269 4.474361 3.591187 5.461130 5.727014 34 H 2.925699 4.169653 4.659806 4.208706 5.169071 35 H 4.587805 3.832093 4.098124 5.611659 4.994776 36 H 3.412817 2.987130 5.353026 4.197473 3.843640 37 H 4.583978 4.616385 4.323877 5.549628 5.573302 38 H 4.000695 2.892915 4.896597 5.052340 4.206134 39 H 3.348493 1.083079 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638637 1.082374 3.408568 41 H 3.837791 2.163606 8.896305 3.398124 1.083080 42 H 3.383808 4.640780 7.060603 4.035267 5.154146 43 H 7.560149 8.308704 2.211072 8.903838 9.563796 44 H 5.548159 4.734367 8.026727 6.045172 5.287497 45 H 9.254177 9.528921 2.741254 10.620373 10.868867 46 H 7.274324 6.540518 2.666888 8.539925 7.911090 47 H 11.240579 11.147397 4.656993 12.607125 12.525802 48 H 9.695908 8.747349 4.628862 10.931757 10.082745 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793709 8.833711 0.000000 24 C 7.811224 2.540008 9.774905 0.000000 25 C 2.087925 7.700460 5.339131 7.992515 0.000000 26 C 8.931722 3.037011 11.082751 1.399785 9.188756 27 C 7.878910 3.763279 9.707798 1.399728 7.698484 28 C 9.957274 4.417220 12.178456 2.421144 10.001409 29 C 9.021524 4.947071 10.936444 2.420534 8.646776 30 C 9.999561 5.212816 12.114642 2.794989 9.757237 31 C 11.228897 6.624939 13.385384 4.230869 10.833891 32 H 4.830906 4.224762 4.834286 5.692923 5.969447 33 H 3.244511 3.825832 6.113913 4.578423 3.881779 34 H 2.647959 4.482022 5.158035 5.913738 4.134851 35 H 6.334692 4.872581 5.753826 4.900570 6.506167 36 H 6.022771 5.793866 4.352244 6.403372 6.492632 37 H 6.910358 4.664226 5.962943 5.391169 7.550670 38 H 3.711068 5.643498 5.102305 5.563327 3.195962 39 H 4.619190 7.250463 3.371471 7.377851 4.220322 40 H 4.692918 8.503466 2.160548 9.962319 5.997885 41 H 5.606961 9.411275 2.142773 9.805368 5.342038 42 H 1.080417 6.904660 4.870586 8.178575 3.147410 43 H 7.598909 1.079762 9.802716 2.944436 8.502096 44 H 3.131663 8.541801 5.902463 8.587422 1.080221 45 H 9.148753 2.750419 11.338875 2.161119 9.630551 46 H 7.193546 4.020112 8.789926 2.144556 6.896737 47 H 10.856504 5.083088 13.175911 3.404638 10.961766 48 H 9.290835 5.885383 11.076372 3.404059 8.677879 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807957 6.138673 8.075135 7.516939 8.387212 33 H 5.718913 4.781775 6.787771 6.016515 6.917025 34 H 6.978620 6.316782 8.182771 7.624281 8.468873 35 H 6.199234 4.730630 7.145878 5.910349 7.024083 36 H 7.666247 6.397407 8.729695 7.633890 8.718017 37 H 6.498497 5.637176 7.608745 6.883589 7.779274 38 H 6.920281 5.145067 7.755598 6.216107 7.451829 39 H 8.770521 6.954165 9.648413 8.025160 9.319321 40 H 11.140769 10.190227 12.368422 11.516054 12.542577 41 H 11.187057 9.438279 12.113410 10.512168 11.808690 42 H 9.231466 8.412863 10.340211 9.614102 10.515642 43 H 2.935190 4.300482 4.264965 5.302325 5.289534 44 H 9.786397 8.143502 10.491238 8.971955 10.120418 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229840 3.324484 0.000000 34 H 9.832345 2.600311 1.779572 0.000000 35 H 8.272733 3.058828 4.255721 4.717506 0.000000 36 H 10.003901 2.497818 4.736514 4.539450 1.776682 37 H 9.097558 2.479705 4.891965 4.857301 1.774825 38 H 8.616341 4.034446 2.553442 3.474544 3.463092 39 H 10.468856 4.281083 4.507415 4.623637 3.497838 40 H 13.900850 4.514714 6.141013 4.682637 6.493117 41 H 12.953333 5.773591 6.576039 6.170920 5.545551 42 H 11.793851 4.750612 3.640971 2.545055 6.731801 43 H 6.630678 5.161706 4.657626 5.256096 5.931000 44 H 11.101148 6.907146 4.770756 5.186336 7.115283 45 H 4.585071 6.837368 5.980160 7.034235 6.637970 46 H 4.601958 5.569609 4.236665 5.782565 3.917336 47 H 2.672987 8.953388 7.704790 9.042269 8.149791 48 H 2.675109 8.045873 6.467136 8.129103 6.150855 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967251 4.805642 0.000000 39 H 3.106232 4.656198 2.418277 0.000000 40 H 5.015861 6.213966 6.027258 4.947688 0.000000 41 H 4.496411 6.265193 4.757434 2.498573 4.295687 42 H 6.249187 7.040891 4.525799 5.268854 4.283326 43 H 6.834169 5.632797 6.630848 8.308557 9.340955 44 H 7.179363 8.307598 3.721487 4.599611 6.795825 45 H 7.954342 6.668989 7.476451 9.284419 11.194594 46 H 5.593516 5.068678 4.187182 5.924881 9.419228 47 H 9.702675 8.500447 8.802348 10.710315 13.280709 48 H 7.897236 7.324862 6.270251 7.989297 11.843356 41 42 43 44 45 41 H 0.000000 42 H 6.057130 0.000000 43 H 10.454118 7.573252 0.000000 44 H 5.576973 4.162660 9.346163 0.000000 45 H 11.632315 9.326105 2.300785 10.309570 0.000000 46 H 8.412647 7.795674 4.762609 7.313155 4.292191 47 H 13.167651 11.193275 4.724826 11.461017 2.458078 48 H 10.446754 9.977279 6.318513 8.879921 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832813 0.0629473 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0765963555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0344128335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 3.77D-15 for 3610. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-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 3.55D-15 for 3610 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 -0.000001386 -0.000000920 2 9 0.000000026 -0.000000989 -0.000000416 3 9 0.000000002 0.000000748 -0.000000373 4 8 -0.000000013 0.000000625 0.000000203 5 7 -0.000000360 -0.000000391 0.000001519 6 7 -0.000000124 -0.000000251 -0.000000648 7 7 0.000000280 0.000000216 0.000001483 8 7 0.000000085 -0.000000643 0.000002306 9 7 0.000000045 0.000000905 0.000000471 10 6 -0.000000004 0.000000082 -0.000000032 11 6 -0.000000008 -0.000000140 -0.000000795 12 6 0.000000087 -0.000000664 0.000000525 13 6 -0.000000015 0.000000205 -0.000000082 14 6 -0.000000009 0.000000500 -0.000001351 15 6 0.000000015 -0.000000454 -0.000000714 16 6 -0.000000020 -0.000000273 -0.000000443 17 6 0.000000028 0.000000950 -0.000000003 18 6 0.000000039 -0.000000603 -0.000000535 19 6 0.000000038 -0.000000158 -0.000000401 20 6 -0.000000038 0.000001139 -0.000000152 21 6 0.000000012 -0.000000680 0.000001388 22 6 -0.000000059 -0.000001321 -0.000000520 23 6 -0.000000070 0.000000530 -0.000000192 24 6 0.000000102 -0.000000286 -0.000000301 25 6 -0.000000186 0.000000363 0.000001966 26 6 0.000000122 -0.000000633 -0.000000351 27 6 0.000000067 0.000000458 -0.000000141 28 6 0.000000003 -0.000000255 -0.000000387 29 6 0.000000244 0.000000685 0.000000288 30 6 0.000000088 0.000000388 -0.000000003 31 6 -0.000000436 0.000000534 0.000000535 32 1 0.000000040 -0.000000566 -0.000001038 33 1 0.000000023 -0.000000598 0.000000656 34 1 0.000000040 -0.000001029 0.000000232 35 1 -0.000000029 0.000000888 -0.000001117 36 1 0.000000002 0.000000717 -0.000001404 37 1 -0.000000004 0.000000290 -0.000001869 38 1 -0.000000018 0.000000742 0.000000703 39 1 -0.000000026 0.000001402 0.000000075 40 1 0.000000035 -0.000000580 -0.000000566 41 1 -0.000000056 0.000001700 -0.000000074 42 1 0.000000101 -0.000001166 0.000001059 43 1 0.000000061 -0.000001746 -0.000000685 44 1 -0.000000002 0.000000670 0.000002445 45 1 0.000000009 -0.000001167 -0.000000620 46 1 -0.000000069 0.000000688 0.000000039 47 1 -0.000000032 -0.000000637 -0.000000247 48 1 -0.000000054 0.000001193 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 RMS 0.000000702 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 0.000000089 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 64 85 88 152 DE= -4.32D-11 DEPred=-5.16D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00271 0.00343 0.00470 0.00497 Eigenvalues --- 0.00607 0.01059 0.01198 0.01523 0.01613 Eigenvalues --- 0.01741 0.01833 0.01931 0.01996 0.02102 Eigenvalues --- 0.02149 0.02162 0.02170 0.02181 0.02193 Eigenvalues --- 0.02211 0.02213 0.02226 0.02243 0.02273 Eigenvalues --- 0.02280 0.02285 0.02355 0.02414 0.02472 Eigenvalues --- 0.02521 0.02993 0.03386 0.03893 0.04770 Eigenvalues --- 0.04892 0.05109 0.05347 0.05600 0.05685 Eigenvalues --- 0.05727 0.05814 0.06469 0.06744 0.07903 Eigenvalues --- 0.08066 0.08282 0.09176 0.09273 0.12240 Eigenvalues --- 0.13464 0.14177 0.15263 0.15664 0.15678 Eigenvalues --- 0.15909 0.15965 0.15978 0.15991 0.16005 Eigenvalues --- 0.16017 0.16042 0.16104 0.16511 0.16765 Eigenvalues --- 0.17547 0.19047 0.20379 0.21487 0.21918 Eigenvalues --- 0.22471 0.22736 0.22814 0.23434 0.23805 Eigenvalues --- 0.24187 0.24240 0.24540 0.24880 0.25246 Eigenvalues --- 0.25558 0.25898 0.26447 0.27006 0.27211 Eigenvalues --- 0.28340 0.28937 0.29795 0.31307 0.31391 Eigenvalues --- 0.32318 0.33010 0.33856 0.34084 0.34369 Eigenvalues --- 0.34531 0.34608 0.34806 0.34854 0.35243 Eigenvalues --- 0.35416 0.35482 0.35528 0.35535 0.35644 Eigenvalues --- 0.35674 0.35799 0.36006 0.36233 0.36451 Eigenvalues --- 0.36999 0.38592 0.41580 0.42153 0.42450 Eigenvalues --- 0.43013 0.43859 0.44171 0.45908 0.46268 Eigenvalues --- 0.46787 0.46899 0.47444 0.47652 0.47882 Eigenvalues --- 0.48661 0.49192 0.49622 0.50380 0.51521 Eigenvalues --- 0.52745 0.53496 0.55120 0.56224 0.60824 Eigenvalues --- 0.62906 0.65019 1.27517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.58390547D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55447 0.44553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 -0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 0.00000 -0.00000 1.87516 A10 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A11 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 -0.00000 1.92276 A15 1.94292 0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 -0.00000 0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 -0.00000 0.00000 -0.00000 1.90866 A27 2.14703 0.00000 -0.00000 0.00000 0.00000 2.14703 A28 2.10511 0.00000 0.00000 -0.00000 0.00000 2.10511 A29 2.03105 -0.00000 -0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 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0.00000 0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 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=-2.551372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719615 2.594782 2 9 0 -3.548518 -0.954892 1.778506 3 9 0 -6.994512 -0.945114 -1.383054 4 8 0 -0.814691 0.222641 -1.277994 5 7 0 -2.098001 2.014388 0.698624 6 7 0 1.549825 -1.063076 0.252813 7 7 0 -1.832730 2.723098 -0.422853 8 7 0 -3.638208 3.568422 0.633443 9 7 0 8.612194 1.019553 -1.665234 10 6 0 -1.509668 -0.228761 -0.144010 11 6 0 -0.881533 -1.592022 0.276928 12 6 0 -1.347369 0.810992 0.992428 13 6 0 -2.997372 -0.431830 -0.467398 14 6 0 -0.813204 -2.562861 -0.906249 15 6 0 0.483080 -1.423695 0.893569 16 6 0 -3.942582 -0.781233 0.494736 17 6 0 -3.470294 -0.266390 -1.769016 18 6 0 2.649751 -0.992321 1.080795 19 6 0 -5.287162 -0.959140 0.221142 20 6 0 -4.810800 -0.435667 -2.096729 21 6 0 -3.181723 2.524935 1.303447 22 6 0 2.404307 -1.311005 2.387680 23 6 0 -5.698463 -0.778933 -1.090316 24 6 0 3.943175 -0.575758 0.505409 25 6 0 -2.782918 3.642514 -0.414518 26 6 0 5.141591 -0.713929 1.215412 27 6 0 3.975194 -0.026310 -0.781573 28 6 0 6.343837 -0.303481 0.662329 29 6 0 5.172839 0.385527 -1.344684 30 6 0 6.363316 0.250314 -0.622635 31 6 0 7.607192 0.675720 -1.200179 32 1 0 -1.539495 -2.010862 1.044088 33 1 0 -0.290364 1.069803 1.080991 34 1 0 -1.705059 0.422709 1.945158 35 1 0 -0.146048 -2.170426 -1.674234 36 1 0 -1.805622 -2.709171 -1.339321 37 1 0 -0.434432 -3.531899 -0.572767 38 1 0 -0.993035 1.173835 -1.371661 39 1 0 -2.753549 -0.004726 -2.537697 40 1 0 -5.985369 -1.226497 1.003804 41 1 0 -5.166807 -0.304906 -3.111235 42 1 0 -3.589862 2.111590 2.214418 43 1 0 3.087503 -1.315936 3.223805 44 1 0 -2.853546 4.391721 -1.189488 45 1 0 5.144374 -1.157802 2.205050 46 1 0 3.046736 0.073228 -1.331528 47 1 0 7.268806 -0.414855 1.216636 48 1 0 5.191358 0.812938 -2.340847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441135 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606225 4.266449 6.290063 0.000000 5 N 5.064208 3.476603 6.088338 2.960450 0.000000 6 N 2.560556 5.322832 8.700327 3.096349 4.793347 7 N 5.959153 4.617090 6.404824 2.831952 1.352905 8 N 7.145752 4.666859 5.975202 4.777038 2.188951 9 N 9.352723 12.792212 15.732413 9.468430 11.012983 10 C 3.850619 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126257 6.367303 2.390660 3.829337 12 C 3.656253 2.929389 6.373151 2.405144 1.448424 13 C 5.007399 2.370958 4.132677 2.418573 2.855251 14 C 3.925581 4.156370 6.407263 2.810199 5.017722 15 C 1.747183 4.154115 7.831120 3.018331 4.303534 16 C 5.225511 1.354072 3.587092 3.732833 3.355525 17 C 6.241865 3.614563 3.609674 2.744537 3.629654 18 C 2.536185 6.237527 9.954125 4.363758 5.632718 19 C 6.530945 2.334156 2.342795 4.862820 4.386412 20 C 7.387506 4.108576 2.353183 4.131899 4.601744 21 C 5.927724 3.531206 5.813424 4.191329 1.341984 22 C 1.717087 5.994500 10.133613 5.113823 5.846531 23 C 7.486019 3.589340 1.339051 4.988948 4.895536 24 C 3.984185 7.608546 11.105662 5.143467 6.575865 25 C 7.091260 5.150887 6.302533 4.039188 2.087819 26 C 4.712210 8.711666 12.413319 6.524686 7.753869 27 C 4.967136 8.001406 11.024538 4.821971 6.575647 28 C 6.085796 9.976415 13.509510 7.435467 8.754340 29 C 6.286281 9.360187 12.239956 5.990116 7.726151 30 C 6.763714 10.269491 13.432754 7.207916 8.743660 31 C 8.195603 11.661103 14.692526 8.434420 9.979392 32 H 2.780067 2.385501 6.064985 3.302415 4.078470 33 H 3.339706 3.898907 7.421389 2.560745 2.075090 34 H 3.322078 2.307357 6.397363 3.349850 2.059537 35 H 4.385162 4.997573 6.963307 2.516120 5.191652 36 H 4.794247 3.979451 5.480729 3.095356 5.152739 37 H 3.836578 4.676214 7.098075 3.839078 5.928339 38 H 5.209701 4.580996 6.364575 0.972290 2.492702 39 H 6.446256 4.490478 4.494808 2.323299 3.870445 40 H 6.937740 2.571416 2.606653 5.834597 5.070316 41 H 8.340395 5.191427 2.595570 4.751841 5.414031 42 H 5.801076 3.097586 5.820386 4.844239 2.129021 43 H 2.454607 6.801178 11.090884 6.153091 6.660109 44 H 8.040568 6.154530 6.757728 4.641765 3.128502 45 H 4.447790 8.705716 12.659870 7.039011 8.048858 46 H 4.889549 7.363879 10.092886 3.864687 5.861565 47 H 6.789964 10.845360 14.507992 8.483661 9.690544 48 H 7.106670 9.822410 12.349234 6.127865 7.988532 6 7 8 9 10 6 N 0.000000 7 N 5.121847 0.000000 8 N 6.965009 2.256122 0.000000 9 N 7.608764 10.655609 12.722146 0.000000 10 C 3.195943 2.982549 4.421958 10.311377 0.000000 11 C 2.488346 4.473783 5.861446 10.036093 1.558918 12 C 3.528867 2.427909 3.602809 10.310168 1.548844 13 C 4.646953 3.363324 4.198158 11.761094 1.535929 14 C 3.029305 5.405041 6.924155 10.111769 2.552272 15 C 1.295592 4.928675 6.478728 8.865631 2.544698 16 C 5.504952 4.192110 4.362497 12.865873 2.575323 17 C 5.470293 3.664807 4.528331 12.151170 2.546785 18 C 1.378549 6.013147 7.780677 6.865787 4.402720 19 C 6.837851 5.089864 4.836100 14.165653 3.864744 20 C 6.809666 4.652801 4.986134 13.508539 3.841014 21 C 6.030357 2.199810 1.321419 12.254620 3.531819 22 C 2.312847 6.490421 7.962295 7.771452 4.785385 23 C 7.377155 5.258671 5.110331 14.434679 4.329455 24 C 2.455485 6.716040 8.641064 5.390403 5.502331 25 C 6.431218 1.322215 1.354708 11.759795 4.084251 26 C 3.734874 7.945956 9.785811 4.831993 6.806076 27 C 2.833240 6.435829 8.537462 4.834920 5.525503 28 C 4.871061 8.786014 10.706712 3.509047 7.895145 29 C 4.216240 7.442580 9.574881 3.511966 6.817248 30 C 5.065679 8.563279 10.612166 2.595417 7.902056 31 C 6.467325 9.690620 11.755379 1.159536 9.222295 32 H 3.326908 4.964704 5.975084 10.935293 2.142043 33 H 2.936213 2.715479 4.201363 9.316642 2.161851 34 H 3.958012 3.303872 3.918312 10.947002 2.197093 35 H 2.795661 5.325169 7.103163 9.321097 2.823315 36 H 4.062456 5.509101 6.830691 11.069800 2.769258 37 H 3.273217 6.411139 7.882492 10.185806 3.500098 38 H 3.756171 2.001385 4.092851 9.610952 1.934247 39 H 5.236992 3.572324 4.858614 11.445106 2.706874 40 H 7.574289 5.905851 5.351409 15.008576 4.727034 41 H 7.550152 5.245215 5.600169 13.917829 4.710083 42 H 6.351598 3.227485 2.150390 12.850464 3.920030 43 H 3.354874 7.336253 8.706441 7.738178 5.801561 44 H 7.157145 2.100975 2.148626 11.960813 4.924214 45 H 4.091575 8.405191 10.096579 5.634336 7.117407 46 H 2.458062 5.626428 7.795253 5.655193 4.718286 47 H 5.835742 9.765891 11.626245 3.488178 8.885246 48 H 4.848430 7.527631 9.715984 3.493030 7.128464 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082932 0.000000 15 C 1.506900 2.890354 3.866468 2.493471 0.000000 16 C 3.174089 3.085127 1.393272 3.863930 4.489801 17 C 3.555963 3.645975 1.394717 3.616389 4.904883 18 C 3.670941 4.385969 5.882266 4.290338 2.217115 19 C 4.451205 4.387507 2.448527 4.884591 5.827835 20 C 4.733978 4.805455 2.437880 4.682197 6.159809 21 C 4.826382 2.529661 3.451426 6.031443 5.402820 22 C 3.915481 4.530417 6.172726 4.771739 2.436427 23 C 5.072799 5.079143 2.793636 5.204040 6.524032 24 C 4.935869 5.490913 7.009868 5.344577 3.583563 25 C 5.611928 3.472435 4.080326 6.529031 6.168007 26 C 6.158719 6.669461 8.315897 6.586318 4.723249 27 C 5.211494 5.672551 6.991410 5.420184 4.117480 28 C 7.349479 7.778539 9.410151 7.667365 5.971333 29 C 6.572347 6.939469 8.257726 6.687147 5.502445 30 C 7.529360 7.897940 9.386794 7.713420 6.299076 31 C 8.909711 9.220087 10.687395 9.026510 7.716495 32 H 1.094018 2.828859 2.627420 2.153141 2.111453 33 H 2.842765 1.091827 3.461257 4.173575 2.617418 34 H 2.742322 1.089220 2.867182 4.223690 3.050082 35 H 2.163913 4.176495 3.550946 1.090368 2.747184 36 H 2.171226 4.247187 2.714185 1.092635 3.446216 37 H 2.164487 4.705741 4.023704 1.092572 2.726994 38 H 3.221839 2.417875 2.722722 3.769859 3.749312 39 H 3.734443 3.886453 2.127910 3.601473 4.925731 40 H 5.168279 5.065820 3.424042 5.673223 6.472394 41 H 5.612477 5.716064 3.422344 5.377191 7.015082 42 H 4.980529 2.865936 3.743283 6.268882 5.552634 43 H 4.951116 5.401015 7.171633 5.816158 3.496374 44 H 6.468724 4.455439 4.879420 7.253235 7.020774 45 H 6.341747 6.891251 8.599828 6.866376 4.849572 46 H 4.559768 5.025259 6.126422 4.693503 3.710009 47 H 8.288353 8.705829 10.403397 8.627831 6.867911 48 H 7.036803 7.339325 8.492029 7.036254 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621698 6.789945 0.000000 19 C 1.383619 2.782380 7.983401 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487646 4.161106 6.813718 4.212249 4.793773 22 C 6.644313 7.271883 1.367388 7.998524 8.540135 23 C 2.365483 2.384967 8.628553 1.386205 1.385151 24 C 7.888440 7.760685 1.475649 9.242668 9.133610 25 C 4.662735 4.193647 7.295995 5.277360 4.855275 26 C 9.112964 9.125331 2.510954 10.478912 10.492750 27 C 8.055436 7.514517 2.481610 9.363058 8.893306 28 C 10.298871 10.110884 3.780990 11.657816 11.491554 29 C 9.372070 8.678064 3.761301 10.661687 10.045545 30 C 10.417492 9.913681 4.270408 11.743440 11.291785 31 C 11.764044 11.132019 5.706262 13.075064 12.499821 32 H 2.754741 3.832064 4.311445 3.978488 4.800771 33 H 4.136269 4.474361 3.591189 5.461130 5.727013 34 H 2.925698 4.169652 4.659808 4.208705 5.169070 35 H 4.587805 3.832095 4.098123 5.611659 4.994778 36 H 3.412815 2.987131 5.353026 4.197473 3.843642 37 H 4.583976 4.616386 4.323877 5.549628 5.573303 38 H 4.000694 2.892914 4.896597 5.052340 4.206133 39 H 3.348493 1.083079 6.577574 3.865397 2.147660 40 H 2.151835 3.864704 8.638639 1.082374 3.408568 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383807 4.640779 7.060605 4.035265 5.154144 43 H 7.560147 8.308701 2.211073 8.903837 9.563794 44 H 5.548158 4.734366 8.026729 6.045170 5.287495 45 H 9.254175 9.528921 2.741255 10.620372 10.868868 46 H 7.274332 6.540521 2.666888 8.539931 7.911092 47 H 11.240578 11.147396 4.656993 12.607125 12.525802 48 H 9.695916 8.747352 4.628862 10.931763 10.082747 21 22 23 24 25 21 C 0.000000 22 C 6.862487 0.000000 23 C 4.793707 8.833710 0.000000 24 C 7.811231 2.540009 9.774906 0.000000 25 C 2.087925 7.700452 5.339129 7.992522 0.000000 26 C 8.931716 3.037011 11.082751 1.399785 9.188749 27 C 7.878935 3.763281 9.707801 1.399728 7.698511 28 C 9.957271 4.417220 12.178456 2.421144 10.001406 29 C 9.021550 4.947073 10.936447 2.420534 8.646805 30 C 9.999573 5.212818 12.114644 2.794989 9.757250 31 C 11.228910 6.624939 13.385385 4.230869 10.833906 32 H 4.830904 4.224762 4.834288 5.692923 5.969446 33 H 3.244511 3.825825 6.113912 4.578430 3.881779 34 H 2.647958 4.482017 5.158034 5.913743 4.134851 35 H 6.334692 4.872582 5.753827 4.900566 6.506169 36 H 6.022769 5.793868 4.352245 6.403370 6.492632 37 H 6.910357 4.664232 5.962944 5.391167 7.550671 38 H 3.711069 5.643492 5.102304 5.563329 3.195963 39 H 4.619189 7.250461 3.371472 7.377851 4.220321 40 H 4.692917 8.503466 2.160548 9.962322 5.997883 41 H 5.606959 9.411274 2.142773 9.805368 5.342035 42 H 1.080417 6.904654 4.870584 8.178582 3.147410 43 H 7.598899 1.079762 9.802714 2.944438 8.502085 44 H 3.131663 8.541793 5.902461 8.587429 1.080221 45 H 9.148734 2.750417 11.338875 2.161119 9.630531 46 H 7.193585 4.020114 8.789930 2.144556 6.896780 47 H 10.856494 5.083087 13.175911 3.404638 10.961754 48 H 9.290872 5.885385 11.076375 3.404059 8.677921 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138671 8.075136 7.516937 8.387211 33 H 5.718908 4.781798 6.787769 6.016537 6.917035 34 H 6.978617 6.316799 8.182770 7.624298 8.468882 35 H 6.199239 4.730614 7.145881 5.910335 7.024078 36 H 7.666252 6.397395 8.729698 7.633878 8.718013 37 H 6.498506 5.637159 7.608750 6.883573 7.779268 38 H 6.920277 5.145080 7.755595 6.216120 7.451834 39 H 8.770521 6.954166 9.648412 8.025161 9.319321 40 H 11.140770 10.190233 12.368423 11.516060 12.542580 41 H 11.187057 9.438280 12.113411 10.512168 11.808689 42 H 9.231460 8.412886 10.340209 9.614127 10.515654 43 H 2.935188 4.300486 4.264965 5.302329 5.289536 44 H 9.786389 8.143530 10.491234 8.971985 10.120431 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793689 0.000000 33 H 8.229851 3.324483 0.000000 34 H 9.832354 2.600309 1.779572 0.000000 35 H 8.272727 3.058828 4.255723 4.717506 0.000000 36 H 10.003895 2.497818 4.736514 4.539448 1.776682 37 H 9.097551 2.479705 4.891966 4.857300 1.774825 38 H 8.616346 4.034446 2.553443 3.474544 3.463094 39 H 10.468855 4.281085 4.507415 4.623637 3.497841 40 H 13.900853 4.514715 6.141012 4.682636 6.493117 41 H 12.953332 5.773594 6.576038 6.170919 5.545553 42 H 11.793864 4.750610 3.640970 2.545055 6.731801 43 H 6.630680 5.161706 4.657616 5.256090 5.931002 44 H 11.101163 6.907145 4.770756 5.186336 7.115286 45 H 4.585070 6.837372 5.980144 7.034223 6.637983 46 H 4.601957 5.569605 4.236702 5.782592 3.917308 47 H 2.672986 8.953390 7.704782 9.042263 8.149799 48 H 2.675109 8.045870 6.467167 8.129127 6.150833 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967251 4.805642 0.000000 39 H 3.106234 4.656200 2.418276 0.000000 40 H 5.015860 6.213965 6.027258 4.947688 0.000000 41 H 4.496414 6.265196 4.757433 2.498573 4.295687 42 H 6.249185 7.040889 4.525800 5.268853 4.283324 43 H 6.834171 5.632804 6.630841 8.308554 9.340954 44 H 7.179363 8.307599 3.721489 4.599610 6.795824 45 H 7.954355 6.669010 7.476442 9.284419 11.194593 46 H 5.593495 5.068648 4.187206 5.924883 9.419235 47 H 9.702682 8.500459 8.802342 10.710314 13.280709 48 H 7.897217 7.324837 6.270270 7.989298 11.843363 41 42 43 44 45 41 H 0.000000 42 H 6.057128 0.000000 43 H 10.454117 7.573243 0.000000 44 H 5.576970 4.162660 9.346152 0.000000 45 H 11.632316 9.326087 2.300779 10.309550 0.000000 46 H 8.412647 7.795710 4.762614 7.313199 4.292191 47 H 13.167651 11.193265 4.724824 11.461004 2.458077 48 H 10.446754 9.977313 6.318518 8.879966 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832815 0.0629472 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0766096336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0344261101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 2401. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1277 785. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000053 -0.000001431 -0.000000866 2 9 0.000000037 -0.000000985 -0.000000402 3 9 -0.000000037 0.000000734 -0.000000368 4 8 -0.000000005 0.000000711 0.000000173 5 7 0.000000289 -0.000000364 0.000000954 6 7 0.000000110 -0.000000102 -0.000000513 7 7 -0.000000219 0.000000204 0.000001599 8 7 -0.000000115 -0.000000179 0.000001844 9 7 -0.000000024 0.000000936 0.000000511 10 6 -0.000000020 0.000000038 -0.000000041 11 6 0.000000028 -0.000000182 -0.000000850 12 6 -0.000000064 -0.000000475 0.000000514 13 6 0.000000004 0.000000260 -0.000000184 14 6 -0.000000003 0.000000482 -0.000001329 15 6 -0.000000005 -0.000000582 -0.000000724 16 6 0.000000042 -0.000000311 -0.000000251 17 6 -0.000000075 0.000000950 -0.000000090 18 6 0.000000016 -0.000000561 -0.000000431 19 6 -0.000000047 -0.000000122 -0.000000404 20 6 -0.000000003 0.000001111 -0.000000101 21 6 0.000000033 -0.000000749 0.000001533 22 6 0.000000104 -0.000001335 -0.000000840 23 6 0.000000039 0.000000614 -0.000000378 24 6 -0.000000079 -0.000000282 -0.000000303 25 6 0.000000159 0.000000088 0.000002209 26 6 -0.000000033 -0.000000721 -0.000000424 27 6 -0.000000057 0.000000415 0.000000051 28 6 0.000000013 -0.000000409 -0.000000119 29 6 -0.000000129 0.000000770 0.000000183 30 6 0.000000024 0.000000349 0.000000149 31 6 0.000000080 0.000000669 0.000000271 32 1 -0.000000012 -0.000000615 -0.000000997 33 1 -0.000000016 -0.000000606 0.000000625 34 1 0.000000026 -0.000001111 0.000000364 35 1 -0.000000013 0.000000903 -0.000001126 36 1 -0.000000019 0.000000720 -0.000001394 37 1 0.000000002 0.000000298 -0.000001864 38 1 -0.000000009 0.000000752 0.000000706 39 1 -0.000000044 0.000001342 0.000000099 40 1 0.000000001 -0.000000563 -0.000000513 41 1 -0.000000027 0.000001664 -0.000000023 42 1 -0.000000035 -0.000001268 0.000001397 43 1 0.000000022 -0.000001784 -0.000000725 44 1 -0.000000036 0.000000610 0.000002519 45 1 0.000000039 -0.000001249 -0.000000659 46 1 0.000000015 0.000000740 0.000000073 47 1 0.000000028 -0.000000701 -0.000000269 48 1 -0.000000033 0.000001327 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002519 RMS 0.000000704 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 0.000000072 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 64 83 85 88 153 DE= -1.77D-11 DEPred=-2.55D-11 R= 6.95D-01 Trust test= 6.95D-01 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00227 0.00272 0.00298 0.00443 0.00477 Eigenvalues --- 0.00610 0.01064 0.01219 0.01520 0.01613 Eigenvalues --- 0.01747 0.01833 0.01929 0.01999 0.02102 Eigenvalues --- 0.02149 0.02163 0.02171 0.02182 0.02191 Eigenvalues --- 0.02212 0.02214 0.02222 0.02243 0.02273 Eigenvalues --- 0.02280 0.02284 0.02355 0.02400 0.02473 Eigenvalues --- 0.02521 0.02984 0.03401 0.03892 0.04756 Eigenvalues --- 0.04885 0.05094 0.05315 0.05601 0.05686 Eigenvalues --- 0.05697 0.05824 0.06468 0.06719 0.07930 Eigenvalues --- 0.08055 0.08282 0.09222 0.09308 0.12250 Eigenvalues --- 0.13441 0.14276 0.15268 0.15652 0.15678 Eigenvalues --- 0.15912 0.15968 0.15979 0.15992 0.16004 Eigenvalues --- 0.16018 0.16048 0.16102 0.16545 0.16773 Eigenvalues --- 0.17545 0.19149 0.20426 0.21357 0.21918 Eigenvalues --- 0.22457 0.22714 0.22820 0.23444 0.23810 Eigenvalues --- 0.24169 0.24240 0.24544 0.24883 0.25258 Eigenvalues --- 0.25546 0.25903 0.26433 0.27031 0.27287 Eigenvalues --- 0.28383 0.29011 0.29781 0.31317 0.31409 Eigenvalues --- 0.32415 0.33036 0.33768 0.34044 0.34362 Eigenvalues --- 0.34522 0.34609 0.34829 0.34860 0.35276 Eigenvalues --- 0.35422 0.35481 0.35529 0.35547 0.35643 Eigenvalues --- 0.35681 0.35806 0.36039 0.36243 0.36572 Eigenvalues --- 0.37179 0.38680 0.41614 0.42142 0.42398 Eigenvalues --- 0.43026 0.43817 0.44157 0.45952 0.46265 Eigenvalues --- 0.46785 0.47074 0.47447 0.47738 0.47887 Eigenvalues --- 0.48686 0.49331 0.49640 0.50403 0.51593 Eigenvalues --- 0.52757 0.53509 0.55129 0.56332 0.60882 Eigenvalues --- 0.62891 0.64898 1.27534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.26320734D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51732 0.48268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 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=-1.194392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719620 2.594782 2 9 0 -3.548516 -0.954889 1.778508 3 9 0 -6.994514 -0.945112 -1.383048 4 8 0 -0.814690 0.222636 -1.277996 5 7 0 -2.097997 2.014389 0.698619 6 7 0 1.549824 -1.063078 0.252814 7 7 0 -1.832724 2.723096 -0.422860 8 7 0 -3.638204 3.568422 0.633432 9 7 0 8.612190 1.019563 -1.665229 10 6 0 -1.509668 -0.228764 -0.144011 11 6 0 -0.881534 -1.592025 0.276929 12 6 0 -1.347367 0.810992 0.992425 13 6 0 -2.997372 -0.431831 -0.467397 14 6 0 -0.813206 -2.562865 -0.906247 15 6 0 0.483080 -1.423698 0.893570 16 6 0 -3.942581 -0.781232 0.494738 17 6 0 -3.470295 -0.266392 -1.769014 18 6 0 2.649751 -0.992323 1.080796 19 6 0 -5.287162 -0.959138 0.221146 20 6 0 -4.810802 -0.435668 -2.096726 21 6 0 -3.181719 2.524937 1.303440 22 6 0 2.404307 -1.311009 2.387680 23 6 0 -5.698464 -0.778931 -1.090312 24 6 0 3.943173 -0.575758 0.505410 25 6 0 -2.782911 3.642512 -0.414527 26 6 0 5.141592 -0.713940 1.215408 27 6 0 3.975190 -0.026296 -0.781566 28 6 0 6.343837 -0.303489 0.662326 29 6 0 5.172834 0.385544 -1.344677 30 6 0 6.363314 0.250320 -0.622632 31 6 0 7.607189 0.675729 -1.200176 32 1 0 -1.539496 -2.010863 1.044089 33 1 0 -0.290362 1.069801 1.080987 34 1 0 -1.705057 0.422711 1.945156 35 1 0 -0.146049 -2.170432 -1.674232 36 1 0 -1.805624 -2.709174 -1.339319 37 1 0 -0.434435 -3.531903 -0.572763 38 1 0 -0.993032 1.173830 -1.371664 39 1 0 -2.753551 -0.004730 -2.537696 40 1 0 -5.985369 -1.226492 1.003809 41 1 0 -5.166810 -0.304908 -3.111232 42 1 0 -3.589860 2.111594 2.214411 43 1 0 3.087504 -1.315941 3.223804 44 1 0 -2.853538 4.391718 -1.189499 45 1 0 5.144376 -1.157824 2.205041 46 1 0 3.046731 0.073250 -1.331517 47 1 0 7.268807 -0.414872 1.216629 48 1 0 5.191352 0.812966 -2.340835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441135 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606227 4.266449 6.290063 0.000000 5 N 5.064212 3.476604 6.088338 2.960450 0.000000 6 N 2.560556 5.322830 8.700327 3.096348 4.793344 7 N 5.959156 4.617092 6.404825 2.831952 1.352905 8 N 7.145757 4.666860 5.975199 4.777036 2.188951 9 N 9.352722 12.792207 15.732412 9.468428 11.012973 10 C 3.850621 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126256 6.367304 2.390660 3.829338 12 C 3.656257 2.929389 6.373150 2.405144 1.448424 13 C 5.007400 2.370958 4.132677 2.418573 2.855251 14 C 3.925580 4.156370 6.407264 2.810199 5.017722 15 C 1.747183 4.154114 7.831120 3.018332 4.303534 16 C 5.225512 1.354072 3.587092 3.732833 3.355526 17 C 6.241866 3.614563 3.609674 2.744537 3.629653 18 C 2.536185 6.237525 9.954125 4.363757 5.632716 19 C 6.530945 2.334156 2.342795 4.862820 4.386413 20 C 7.387506 4.108576 2.353183 4.131899 4.601743 21 C 5.927729 3.531207 5.813421 4.191328 1.341984 22 C 1.717087 5.994499 10.133613 5.113824 5.846533 23 C 7.486019 3.589340 1.339051 4.988948 4.895536 24 C 3.984185 7.608543 11.105661 5.143466 6.575860 25 C 7.091264 5.150888 6.302533 4.039186 2.087819 26 C 4.712210 8.711665 12.413318 6.524687 7.753869 27 C 4.967135 8.001401 11.024537 4.821967 6.575633 28 C 6.085796 9.976413 13.509509 7.435467 8.754338 29 C 6.286281 9.360181 12.239954 5.990112 7.726136 30 C 6.763713 10.269488 13.432753 7.207913 8.743651 31 C 8.195603 11.661099 14.692525 8.434418 9.979382 32 H 2.780067 2.385500 6.064985 3.302415 4.078471 33 H 3.339710 3.898907 7.421388 2.560745 2.075090 34 H 3.322082 2.307357 6.397362 3.349850 2.059537 35 H 4.385161 4.997573 6.963309 2.516120 5.191652 36 H 4.794246 3.979452 5.480731 3.095355 5.152739 37 H 3.836575 4.676214 7.098076 3.839077 5.928339 38 H 5.209703 4.580996 6.364576 0.972290 2.492701 39 H 6.446258 4.490478 4.494808 2.323299 3.870443 40 H 6.937740 2.571416 2.606653 5.834598 5.070317 41 H 8.340396 5.191427 2.595570 4.751841 5.414030 42 H 5.801082 3.097586 5.820380 4.844238 2.129021 43 H 2.454607 6.801176 11.090884 6.153093 6.660111 44 H 8.040572 6.154532 6.757728 4.641764 3.128502 45 H 4.447790 8.705716 12.659869 7.039013 8.048864 46 H 4.889548 7.363872 10.092885 3.864681 5.861544 47 H 6.789964 10.845359 14.507991 8.483661 9.690545 48 H 7.106669 9.822403 12.349232 6.127860 7.988511 6 7 8 9 10 6 N 0.000000 7 N 5.121844 0.000000 8 N 6.965005 2.256122 0.000000 9 N 7.608765 10.655597 12.722134 0.000000 10 C 3.195942 2.982549 4.421957 10.311374 0.000000 11 C 2.488346 4.473783 5.861445 10.036093 1.558918 12 C 3.528864 2.427909 3.602809 10.310161 1.548845 13 C 4.646953 3.363325 4.198156 11.761092 1.535929 14 C 3.029306 5.405040 6.924154 10.111773 2.552272 15 C 1.295592 4.928675 6.478728 8.865631 2.544698 16 C 5.504951 4.192112 4.362496 12.865870 2.575323 17 C 5.470293 3.664807 4.528327 12.151169 2.546785 18 C 1.378549 6.013144 7.780675 6.865787 4.402719 19 C 6.837850 5.089866 4.836098 14.165651 3.864744 20 C 6.809666 4.652802 4.986129 13.508538 3.841014 21 C 6.030354 2.199810 1.321419 12.254609 3.531818 22 C 2.312847 6.490422 7.962297 7.771451 4.785386 23 C 7.377154 5.258672 5.110327 14.434678 4.329455 24 C 2.455485 6.716034 8.641059 5.390403 5.502330 25 C 6.431215 1.322215 1.354708 11.759782 4.084251 26 C 3.734873 7.945956 9.785812 4.831993 6.806076 27 C 2.833241 6.435813 8.537446 4.834920 5.525499 28 C 4.871060 8.786011 10.706711 3.509047 7.895144 29 C 4.216240 7.442563 9.574864 3.511966 6.817244 30 C 5.065679 8.563268 10.612156 2.595417 7.902053 31 C 6.467325 9.690608 11.755367 1.159536 9.222292 32 H 3.326908 4.964705 5.975085 10.935293 2.142043 33 H 2.936210 2.715478 4.201364 9.316634 2.161851 34 H 3.958010 3.303872 3.918313 10.946995 2.197093 35 H 2.795662 5.325169 7.103162 9.321100 2.823315 36 H 4.062457 5.509101 6.830689 11.069804 2.769258 37 H 3.273219 6.411139 7.882491 10.185812 3.500098 38 H 3.756169 2.001384 4.092849 9.610946 1.934247 39 H 5.236992 3.572323 4.858609 11.445106 2.706874 40 H 7.574288 5.905853 5.351408 15.008573 4.727034 41 H 7.550152 5.245215 5.600164 13.917830 4.710083 42 H 6.351595 3.227485 2.150390 12.850455 3.920029 43 H 3.354874 7.336254 8.706445 7.738177 5.801562 44 H 7.157141 2.100975 2.148626 11.960798 4.924213 45 H 4.091573 8.405197 10.096587 5.634336 7.117408 46 H 2.458064 5.626404 7.795230 5.655193 4.718279 47 H 5.835741 9.765892 11.626248 3.488178 8.885246 48 H 4.848431 7.527607 9.715960 3.493030 7.128458 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082933 0.000000 15 C 1.506900 2.890354 3.866468 2.493471 0.000000 16 C 3.174089 3.085127 1.393272 3.863931 4.489800 17 C 3.555963 3.645974 1.394717 3.616390 4.904884 18 C 3.670941 4.385967 5.882265 4.290339 2.217115 19 C 4.451204 4.387507 2.448527 4.884592 5.827835 20 C 4.733978 4.805455 2.437880 4.682198 6.159810 21 C 4.826381 2.529661 3.451423 6.031442 5.402820 22 C 3.915481 4.530418 6.172727 4.771739 2.436428 23 C 5.072799 5.079143 2.793636 5.204041 6.524032 24 C 4.935869 5.490909 7.009867 5.344578 3.583562 25 C 5.611927 3.472435 4.080326 6.529030 6.168007 26 C 6.158718 6.669462 8.315897 6.586316 4.723248 27 C 5.211495 5.672540 6.991407 5.420190 4.117481 28 C 7.349478 7.778538 9.410150 7.667364 5.971333 29 C 6.572348 6.939458 8.257723 6.687153 5.502445 30 C 7.529360 7.897934 9.386792 7.713422 6.299076 31 C 8.909711 9.220080 10.687393 9.026513 7.716495 32 H 1.094018 2.828860 2.627420 2.153141 2.111453 33 H 2.842765 1.091827 3.461256 4.173575 2.617418 34 H 2.742323 1.089220 2.867182 4.223691 3.050083 35 H 2.163913 4.176495 3.550947 1.090368 2.747184 36 H 2.171226 4.247187 2.714186 1.092635 3.446216 37 H 2.164487 4.705741 4.023704 1.092572 2.726994 38 H 3.221839 2.417875 2.722723 3.769859 3.749312 39 H 3.734444 3.886452 2.127910 3.601474 4.925732 40 H 5.168279 5.065820 3.424042 5.673224 6.472393 41 H 5.612477 5.716063 3.422344 5.377192 7.015082 42 H 4.980528 2.865936 3.743280 6.268882 5.552635 43 H 4.951117 5.401016 7.171634 5.816157 3.496374 44 H 6.468724 4.455439 4.879420 7.253234 7.020773 45 H 6.341745 6.891256 8.599828 6.866370 4.849570 46 H 4.559770 5.025243 6.126417 4.693514 3.710010 47 H 8.288352 8.705830 10.403397 8.627828 6.867911 48 H 7.036804 7.339310 8.492025 7.036263 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621696 6.789945 0.000000 19 C 1.383619 2.782380 7.983400 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487645 4.161102 6.813717 4.212247 4.793769 22 C 6.644312 7.271883 1.367388 7.998524 8.540136 23 C 2.365483 2.384967 8.628553 1.386205 1.385151 24 C 7.888438 7.760685 1.475648 9.242666 9.133609 25 C 4.662736 4.193646 7.295993 5.277360 4.855274 26 C 9.112963 9.125331 2.510954 10.478911 10.492750 27 C 8.055432 7.514516 2.481610 9.363055 8.893306 28 C 10.298870 10.110884 3.780990 11.657815 11.491553 29 C 9.372066 8.678063 3.761301 10.661684 10.045544 30 C 10.417490 9.913680 4.270408 11.743438 11.291784 31 C 11.764041 11.132018 5.706262 13.075062 12.499820 32 H 2.754741 3.832064 4.311445 3.978487 4.800771 33 H 4.136269 4.474360 3.591186 5.461129 5.727013 34 H 2.925698 4.169652 4.659806 4.208705 5.169070 35 H 4.587806 3.832097 4.098123 5.611661 4.994780 36 H 3.412816 2.987132 5.353026 4.197474 3.843643 37 H 4.583976 4.616387 4.323878 5.549628 5.573304 38 H 4.000695 2.892915 4.896595 5.052341 4.206134 39 H 3.348493 1.083079 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638637 1.082374 3.408568 41 H 3.837791 2.163606 8.896305 3.398124 1.083080 42 H 3.383804 4.640775 7.060604 4.035261 5.154138 43 H 7.560147 8.308702 2.211073 8.903836 9.563794 44 H 5.548160 4.734365 8.026726 6.045171 5.287494 45 H 9.254175 9.528921 2.741254 10.620372 10.868868 46 H 7.274327 6.540519 2.666888 8.539928 7.911091 47 H 11.240577 11.147396 4.656993 12.607124 12.525802 48 H 9.695911 8.747350 4.628862 10.931759 10.082746 21 22 23 24 25 21 C 0.000000 22 C 6.862489 0.000000 23 C 4.793704 8.833710 0.000000 24 C 7.811226 2.540009 9.774905 0.000000 25 C 2.087925 7.700453 5.339128 7.992515 0.000000 26 C 8.931717 3.037011 11.082751 1.399785 9.188749 27 C 7.878921 3.763280 9.707799 1.399728 7.698494 28 C 9.957271 4.417220 12.178456 2.421144 10.001403 29 C 9.021535 4.947072 10.936445 2.420534 8.646786 30 C 9.999565 5.212817 12.114642 2.794989 9.757239 31 C 11.228901 6.624939 13.385384 4.230869 10.833893 32 H 4.830905 4.224762 4.834287 5.692923 5.969447 33 H 3.244512 3.825826 6.113912 4.578425 3.881779 34 H 2.647959 4.482018 5.158033 5.913740 4.134851 35 H 6.334691 4.872581 5.753829 4.900568 6.506168 36 H 6.022768 5.793868 4.352246 6.403371 6.492631 37 H 6.910356 4.664231 5.962945 5.391170 7.550670 38 H 3.711067 5.643492 5.102305 5.563325 3.195962 39 H 4.619185 7.250462 3.371472 7.377851 4.220318 40 H 4.692915 8.503465 2.160548 9.962320 5.997884 41 H 5.606954 9.411274 2.142773 9.805368 5.342033 42 H 1.080417 6.904657 4.870578 8.178578 3.147410 43 H 7.598902 1.079762 9.802714 2.944437 8.502087 44 H 3.131663 8.541794 5.902461 8.587422 1.080221 45 H 9.148742 2.750418 11.338875 2.161119 9.630538 46 H 7.193564 4.020113 8.789928 2.144556 6.896755 47 H 10.856497 5.083088 13.175911 3.404638 10.961756 48 H 9.290851 5.885384 11.076373 3.404059 8.677896 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807958 6.138672 8.075135 7.516938 8.387212 33 H 5.718909 4.781785 6.787768 6.016524 6.917027 34 H 6.978618 6.316789 8.182769 7.624288 8.468876 35 H 6.199236 4.730622 7.145880 5.910342 7.024081 36 H 7.666250 6.397400 8.729697 7.633884 8.718015 37 H 6.498504 5.637169 7.608750 6.883583 7.779273 38 H 6.920276 5.145071 7.755594 6.216111 7.451828 39 H 8.770521 6.954165 9.648413 8.025160 9.319321 40 H 11.140769 10.190229 12.368422 11.516056 12.542578 41 H 11.187057 9.438280 12.113411 10.512168 11.808690 42 H 9.231463 8.412874 10.340209 9.614113 10.515647 43 H 2.935189 4.300484 4.264965 5.302327 5.289534 44 H 9.786389 8.143512 10.491231 8.971965 10.120419 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229842 3.324484 0.000000 34 H 9.832348 2.600311 1.779572 0.000000 35 H 8.272730 3.058828 4.255722 4.717507 0.000000 36 H 10.003898 2.497819 4.736513 4.539449 1.776682 37 H 9.097557 2.479705 4.891966 4.857301 1.774825 38 H 8.616340 4.034446 2.553442 3.474544 3.463093 39 H 10.468855 4.281085 4.507415 4.623637 3.497843 40 H 13.900850 4.514714 6.141012 4.682636 6.493118 41 H 12.953333 5.773594 6.576038 6.170918 5.545556 42 H 11.793856 4.750610 3.640971 2.545055 6.731799 43 H 6.630678 5.161706 4.657618 5.256091 5.931001 44 H 11.101149 6.907146 4.770756 5.186336 7.115284 45 H 4.585070 6.837371 5.980150 7.034228 6.637976 46 H 4.601957 5.569607 4.236683 5.782577 3.917322 47 H 2.672986 8.953389 7.704784 9.042264 8.149795 48 H 2.675109 8.045872 6.467149 8.129113 6.150844 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967250 4.805642 0.000000 39 H 3.106234 4.656201 2.418277 0.000000 40 H 5.015861 6.213965 6.027259 4.947688 0.000000 41 H 4.496415 6.265197 4.757434 2.498573 4.295687 42 H 6.249184 7.040888 4.525798 5.268848 4.283321 43 H 6.834171 5.632803 6.630842 8.308555 9.340953 44 H 7.179362 8.307598 3.721487 4.599607 6.795826 45 H 7.954349 6.669002 7.476444 9.284419 11.194593 46 H 5.593505 5.068664 4.187192 5.924882 9.419231 47 H 9.702679 8.500456 8.802342 10.710315 13.280708 48 H 7.897226 7.324852 6.270257 7.989297 11.843358 41 42 43 44 45 41 H 0.000000 42 H 6.057122 0.000000 43 H 10.454117 7.573247 0.000000 44 H 5.576968 4.162660 9.346154 0.000000 45 H 11.632316 9.326096 2.300783 10.309556 0.000000 46 H 8.412648 7.795691 4.762611 7.313174 4.292191 47 H 13.167651 11.193269 4.724825 11.461005 2.458077 48 H 10.446754 9.977294 6.318515 8.879938 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832815 0.0629473 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0768084653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0346249344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 1891. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1409 875. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 813 241. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000035 -0.000001445 -0.000000880 2 9 0.000000019 -0.000000991 -0.000000420 3 9 -0.000000019 0.000000733 -0.000000372 4 8 -0.000000016 0.000000691 0.000000182 5 7 0.000000081 -0.000000408 0.000001127 6 7 0.000000024 -0.000000124 -0.000000515 7 7 -0.000000083 0.000000195 0.000001563 8 7 0.000000010 -0.000000297 0.000001989 9 7 -0.000000077 0.000000910 0.000000533 10 6 -0.000000002 0.000000050 -0.000000059 11 6 0.000000012 -0.000000181 -0.000000804 12 6 -0.000000013 -0.000000526 0.000000513 13 6 -0.000000009 0.000000245 -0.000000154 14 6 -0.000000008 0.000000478 -0.000001329 15 6 0.000000021 -0.000000502 -0.000000737 16 6 0.000000014 -0.000000288 -0.000000304 17 6 -0.000000030 0.000000943 -0.000000046 18 6 0.000000013 -0.000000594 -0.000000514 19 6 0.000000006 -0.000000131 -0.000000395 20 6 -0.000000021 0.000001122 -0.000000117 21 6 0.000000017 -0.000000735 0.000001491 22 6 0.000000056 -0.000001309 -0.000000738 23 6 -0.000000005 0.000000584 -0.000000321 24 6 -0.000000026 -0.000000286 -0.000000311 25 6 0.000000008 0.000000203 0.000002121 26 6 -0.000000024 -0.000000658 -0.000000398 27 6 -0.000000047 0.000000377 0.000000023 28 6 -0.000000013 -0.000000398 -0.000000037 29 6 -0.000000156 0.000000711 0.000000132 30 6 -0.000000077 0.000000308 0.000000160 31 6 0.000000265 0.000000736 0.000000196 32 1 0.000000016 -0.000000592 -0.000001023 33 1 0.000000013 -0.000000604 0.000000639 34 1 0.000000021 -0.000001089 0.000000327 35 1 -0.000000016 0.000000905 -0.000001130 36 1 -0.000000018 0.000000715 -0.000001401 37 1 -0.000000002 0.000000302 -0.000001867 38 1 -0.000000023 0.000000737 0.000000707 39 1 -0.000000027 0.000001359 0.000000087 40 1 0.000000009 -0.000000565 -0.000000533 41 1 -0.000000036 0.000001674 -0.000000041 42 1 0.000000011 -0.000001238 0.000001300 43 1 0.000000040 -0.000001778 -0.000000703 44 1 -0.000000021 0.000000620 0.000002502 45 1 0.000000032 -0.000001186 -0.000000632 46 1 0.000000007 0.000000692 0.000000049 47 1 0.000000044 -0.000000637 -0.000000246 48 1 -0.000000011 0.000001270 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000000698 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 0.000000043 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 64 83 85 88 154 DE= 3.05D-11 DEPred=-1.19D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00231 0.00336 0.00455 0.00476 Eigenvalues --- 0.00588 0.01043 0.01184 0.01520 0.01615 Eigenvalues --- 0.01730 0.01835 0.01952 0.01996 0.02103 Eigenvalues --- 0.02148 0.02162 0.02170 0.02181 0.02192 Eigenvalues --- 0.02211 0.02214 0.02228 0.02244 0.02273 Eigenvalues --- 0.02279 0.02285 0.02352 0.02415 0.02472 Eigenvalues --- 0.02522 0.02995 0.03449 0.03886 0.04771 Eigenvalues --- 0.04888 0.05110 0.05378 0.05600 0.05684 Eigenvalues --- 0.05749 0.05779 0.06458 0.06828 0.07754 Eigenvalues --- 0.08120 0.08291 0.09226 0.09791 0.12266 Eigenvalues --- 0.13406 0.14154 0.15265 0.15651 0.15713 Eigenvalues --- 0.15906 0.15968 0.15978 0.15993 0.16005 Eigenvalues --- 0.16017 0.16049 0.16101 0.16488 0.16795 Eigenvalues --- 0.17597 0.19001 0.20313 0.21682 0.21916 Eigenvalues --- 0.22476 0.22748 0.22789 0.23391 0.23807 Eigenvalues --- 0.24195 0.24265 0.24542 0.24882 0.25225 Eigenvalues --- 0.25584 0.25907 0.26455 0.27002 0.27245 Eigenvalues --- 0.28371 0.28803 0.29756 0.31325 0.31405 Eigenvalues --- 0.32275 0.33013 0.33956 0.34217 0.34431 Eigenvalues --- 0.34557 0.34652 0.34792 0.34850 0.35259 Eigenvalues --- 0.35415 0.35488 0.35521 0.35578 0.35642 Eigenvalues --- 0.35676 0.35852 0.36118 0.36213 0.36572 Eigenvalues --- 0.36987 0.38588 0.41455 0.42309 0.42734 Eigenvalues --- 0.43078 0.43895 0.44117 0.45906 0.46280 Eigenvalues --- 0.46818 0.47072 0.47487 0.47761 0.47877 Eigenvalues --- 0.48659 0.49279 0.49716 0.50358 0.51493 Eigenvalues --- 0.52849 0.53497 0.55223 0.56239 0.60887 Eigenvalues --- 0.63329 0.66045 1.27557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.58523762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75872 0.24128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 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1.98577 -0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 -0.00000 -0.00000 -0.00000 2.00299 A46 2.07105 0.00000 -0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 -0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 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2.07494 0.00000 -0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 -0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 0.00000 -0.00000 0.00000 0.00000 2.10042 A80 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09482 A82 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D2 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 -0.00000 -0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12241 D5 -2.82730 0.00000 -0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74197 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00311 D80 -3.13666 0.00000 -0.00000 0.00000 0.00000 -3.13666 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D83 3.13415 0.00000 -0.00000 0.00000 0.00000 3.13415 D84 -0.00793 0.00000 -0.00000 0.00000 0.00000 -0.00793 D85 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D86 -3.12281 0.00000 -0.00000 -0.00000 -0.00000 -3.12281 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 0.00357 D89 -2.93454 -0.00000 -0.00000 -0.00002 -0.00002 -2.93456 D90 0.20893 -0.00000 -0.00000 -0.00001 -0.00002 0.20892 D91 0.22280 -0.00000 -0.00000 -0.00002 -0.00002 0.22278 D92 -2.91691 -0.00000 -0.00000 -0.00001 -0.00002 -2.91693 D93 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 0.00000 0.00000 3.14061 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 -0.00000 0.00000 0.00000 -3.12965 D102 0.02637 0.00000 -0.00000 -0.00000 -0.00000 0.02637 D103 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D104 -3.11710 -0.00000 -0.00000 -0.00000 -0.00000 -3.11710 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D106 -0.00902 -0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.954515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719647 2.594775 2 9 0 -3.548514 -0.954878 1.778511 3 9 0 -6.994519 -0.945100 -1.383038 4 8 0 -0.814691 0.222626 -1.278004 5 7 0 -2.097985 2.014387 0.698614 6 7 0 1.549821 -1.063082 0.252813 7 7 0 -1.832714 2.723091 -0.422868 8 7 0 -3.638181 3.568432 0.633436 9 7 0 8.612179 1.019596 -1.665218 10 6 0 -1.509667 -0.228769 -0.144016 11 6 0 -0.881536 -1.592032 0.276925 12 6 0 -1.347359 0.810987 0.992418 13 6 0 -2.997372 -0.431832 -0.467397 14 6 0 -0.813212 -2.562872 -0.906251 15 6 0 0.483077 -1.423709 0.893566 16 6 0 -3.942581 -0.781225 0.494741 17 6 0 -3.470298 -0.266397 -1.769015 18 6 0 2.649748 -0.992333 1.080794 19 6 0 -5.287164 -0.959126 0.221153 20 6 0 -4.810806 -0.435669 -2.096723 21 6 0 -3.181699 2.524944 1.303441 22 6 0 2.404306 -1.311032 2.387675 23 6 0 -5.698467 -0.778924 -1.090305 24 6 0 3.943169 -0.575760 0.505411 25 6 0 -2.782896 3.642513 -0.414530 26 6 0 5.141586 -0.713926 1.215414 27 6 0 3.975186 -0.026305 -0.781568 28 6 0 6.343829 -0.303467 0.662335 29 6 0 5.172828 0.385544 -1.344676 30 6 0 6.363306 0.250335 -0.622626 31 6 0 7.607180 0.675753 -1.200167 32 1 0 -1.539501 -2.010868 1.044085 33 1 0 -0.290352 1.069792 1.080977 34 1 0 -1.705047 0.422709 1.945151 35 1 0 -0.146054 -2.170441 -1.674236 36 1 0 -1.805630 -2.709180 -1.339322 37 1 0 -0.434443 -3.531912 -0.572767 38 1 0 -0.993031 1.173820 -1.371673 39 1 0 -2.753554 -0.004742 -2.537699 40 1 0 -5.985370 -1.226474 1.003819 41 1 0 -5.166815 -0.304913 -3.111229 42 1 0 -3.589836 2.111605 2.214416 43 1 0 3.087503 -1.315972 3.223799 44 1 0 -2.853523 4.391718 -1.189503 45 1 0 5.144371 -1.157804 2.205050 46 1 0 3.046728 0.073231 -1.331523 47 1 0 7.268799 -0.414839 1.216642 48 1 0 5.191346 0.812961 -2.340837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441137 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606234 4.266449 6.290063 0.000000 5 N 5.064222 3.476600 6.088340 2.960450 0.000000 6 N 2.560556 5.322826 8.700326 3.096347 4.793332 7 N 5.959168 4.617087 6.404824 2.831952 1.352905 8 N 7.145766 4.666859 5.975211 4.777039 2.188951 9 N 9.352723 12.792196 15.732409 9.468420 11.012944 10 C 3.850626 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126259 6.367303 2.390660 3.829337 12 C 3.656266 2.929387 6.373151 2.405145 1.448424 13 C 5.007403 2.370958 4.132677 2.418573 2.855252 14 C 3.925575 4.156377 6.407267 2.810197 5.017722 15 C 1.747183 4.154113 7.831120 3.018334 4.303532 16 C 5.225513 1.354072 3.587092 3.732833 3.355524 17 C 6.241867 3.614563 3.609674 2.744537 3.629657 18 C 2.536185 6.237520 9.954124 4.363759 5.632707 19 C 6.530945 2.334156 2.342795 4.862820 4.386412 20 C 7.387506 4.108576 2.353183 4.131899 4.601747 21 C 5.927737 3.531205 5.813431 4.191331 1.341984 22 C 1.717087 5.994496 10.133612 5.113829 5.846534 23 C 7.486019 3.589340 1.339051 4.988948 4.895538 24 C 3.984185 7.608537 11.105659 5.143464 6.575844 25 C 7.091275 5.150884 6.302537 4.039188 2.087819 26 C 4.712210 8.711657 12.413317 6.524684 7.753848 27 C 4.967136 8.001394 11.024535 4.821964 6.575618 28 C 6.085796 9.976404 13.509507 7.435463 8.754312 29 C 6.286281 9.360173 12.239952 5.990106 7.726117 30 C 6.763714 10.269478 13.432751 7.207908 8.743626 31 C 8.195603 11.661089 14.692523 8.434411 9.979355 32 H 2.780066 2.385504 6.064982 3.302415 4.078472 33 H 3.339723 3.898906 7.421389 2.560745 2.075090 34 H 3.322090 2.307355 6.397363 3.349850 2.059537 35 H 4.385158 4.997579 6.963313 2.516118 5.191651 36 H 4.794242 3.979461 5.480735 3.095353 5.152741 37 H 3.836566 4.676222 7.098079 3.839076 5.928339 38 H 5.209714 4.580994 6.364574 0.972290 2.492702 39 H 6.446259 4.490478 4.494808 2.323299 3.870449 40 H 6.937739 2.571416 2.606653 5.834597 5.070315 41 H 8.340396 5.191427 2.595570 4.751841 5.414035 42 H 5.801088 3.097586 5.820394 4.844241 2.129021 43 H 2.454606 6.801174 11.090882 6.153100 6.660115 44 H 8.040583 6.154527 6.757731 4.641765 3.128502 45 H 4.447790 8.705709 12.659869 7.039011 8.048843 46 H 4.889549 7.363867 10.092883 3.864679 5.861537 47 H 6.789964 10.845349 14.507989 8.483657 9.690517 48 H 7.106670 9.822395 12.349229 6.127854 7.988494 6 7 8 9 10 6 N 0.000000 7 N 5.121834 0.000000 8 N 6.964994 2.256122 0.000000 9 N 7.608765 10.655568 12.722095 0.000000 10 C 3.195937 2.982548 4.421960 10.311365 0.000000 11 C 2.488346 4.473783 5.861448 10.036093 1.558918 12 C 3.528852 2.427909 3.602809 10.310138 1.548845 13 C 4.646950 3.363324 4.198163 11.761085 1.535929 14 C 3.029311 5.405039 6.924158 10.111781 2.552272 15 C 1.295592 4.928675 6.478727 8.865632 2.544698 16 C 5.504948 4.192108 4.362500 12.865862 2.575323 17 C 5.470291 3.664809 4.528340 12.151165 2.546785 18 C 1.378549 6.013139 7.780665 6.865787 4.402717 19 C 6.837848 5.089862 4.836104 14.165644 3.864744 20 C 6.809665 4.652804 4.986145 13.508535 3.841014 21 C 6.030342 2.199810 1.321419 12.254574 3.531821 22 C 2.312847 6.490426 7.962296 7.771452 4.785387 23 C 7.377153 5.258671 5.110338 14.434674 4.329455 24 C 2.455484 6.716021 8.641040 5.390403 5.502325 25 C 6.431205 1.322215 1.354708 11.759747 4.084252 26 C 3.734874 7.945937 9.785785 4.831994 6.806070 27 C 2.833239 6.435802 8.537430 4.834921 5.525493 28 C 4.871061 8.785988 10.706678 3.509047 7.895137 29 C 4.216239 7.442545 9.574841 3.511966 6.817236 30 C 5.065679 8.563246 10.612125 2.595417 7.902045 31 C 6.467325 9.690582 11.755331 1.159536 9.222284 32 H 3.326908 4.964704 5.975088 10.935294 2.142043 33 H 2.936195 2.715479 4.201363 9.316607 2.161851 34 H 3.957998 3.303872 3.918312 10.946973 2.197092 35 H 2.795667 5.325166 7.103165 9.321109 2.823315 36 H 4.062460 5.509100 6.830697 11.069812 2.769258 37 H 3.273226 6.411138 7.882495 10.185826 3.500098 38 H 3.756166 2.001384 4.092852 9.610933 1.934247 39 H 5.236991 3.572328 4.858624 11.445103 2.706874 40 H 7.574286 5.905848 5.351411 15.008565 4.727035 41 H 7.550152 5.245219 5.600182 13.917829 4.710083 42 H 6.351582 3.227485 2.150391 12.850418 3.920033 43 H 3.354874 7.336262 8.706446 7.738179 5.801565 44 H 7.157132 2.100975 2.148626 11.960762 4.924214 45 H 4.091576 8.405178 10.096558 5.634336 7.117404 46 H 2.458059 5.626399 7.795222 5.655193 4.718274 47 H 5.835743 9.765866 11.626210 3.488179 8.885239 48 H 4.848429 7.527591 9.715938 3.493030 7.128450 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082934 0.000000 15 C 1.506900 2.890352 3.866467 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863936 4.489800 17 C 3.555962 3.645976 1.394717 3.616389 4.904883 18 C 3.670942 4.385959 5.882263 4.290341 2.217115 19 C 4.451206 4.387507 2.448527 4.884597 5.827834 20 C 4.733977 4.805457 2.437880 4.682198 6.159809 21 C 4.826383 2.529662 3.451430 6.031447 5.402818 22 C 3.915480 4.530418 6.172727 4.771737 2.436427 23 C 5.072798 5.079144 2.793636 5.204044 6.524031 24 C 4.935869 5.490895 7.009863 5.344583 3.583562 25 C 5.611928 3.472435 4.080328 6.529031 6.168006 26 C 6.158720 6.669444 8.315893 6.586325 4.723249 27 C 5.211493 5.672527 6.991403 5.420191 4.117479 28 C 7.349480 7.778517 9.410145 7.667373 5.971334 29 C 6.572346 6.939441 8.257717 6.687156 5.502444 30 C 7.529360 7.897914 9.386786 7.713429 6.299076 31 C 8.909711 9.220058 10.687386 9.026521 7.716495 32 H 1.094018 2.828861 2.627418 2.153141 2.111453 33 H 2.842764 1.091827 3.461257 4.173573 2.617416 34 H 2.742322 1.089220 2.867182 4.223691 3.050079 35 H 2.163913 4.176493 3.550949 1.090368 2.747185 36 H 2.171226 4.247188 2.714188 1.092635 3.446216 37 H 2.164487 4.705740 4.023705 1.092572 2.726993 38 H 3.221839 2.417876 2.722722 3.769857 3.749315 39 H 3.734441 3.886455 2.127910 3.601469 4.925731 40 H 5.168281 5.065820 3.424042 5.673231 6.472392 41 H 5.612475 5.716065 3.422344 5.377190 7.015082 42 H 4.980531 2.865937 3.743289 6.268887 5.552632 43 H 4.951116 5.401020 7.171635 5.816154 3.496374 44 H 6.468725 4.455439 4.879422 7.253235 7.020774 45 H 6.341749 6.891239 8.599826 6.866382 4.849573 46 H 4.559766 5.025235 6.126414 4.693509 3.710007 47 H 8.288354 8.705808 10.403391 8.627840 6.867912 48 H 7.036801 7.339295 8.492019 7.036263 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621694 6.789945 0.000000 19 C 1.383619 2.782380 7.983398 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487648 4.161113 6.813705 4.212253 4.793781 22 C 6.644311 7.271884 1.367388 7.998522 8.540136 23 C 2.365483 2.384967 8.628552 1.386205 1.385151 24 C 7.888434 7.760684 1.475648 9.242663 9.133608 25 C 4.662735 4.193653 7.295986 5.277360 4.855282 26 C 9.112957 9.125330 2.510954 10.478907 10.492749 27 C 8.055427 7.514514 2.481610 9.363051 8.893304 28 C 10.298863 10.110882 3.780990 11.657810 11.491552 29 C 9.372059 8.678060 3.761301 10.661678 10.045542 30 C 10.417483 9.913677 4.270408 11.743433 11.291782 31 C 11.764034 11.132015 5.706262 13.075056 12.499818 32 H 2.754741 3.832060 4.311445 3.978487 4.800767 33 H 4.136268 4.474362 3.591176 5.461129 5.727015 34 H 2.925697 4.169653 4.659796 4.208705 5.169071 35 H 4.587810 3.832096 4.098126 5.611666 4.994781 36 H 3.412823 2.987129 5.353029 4.197481 3.843643 37 H 4.583982 4.616385 4.323882 5.549634 5.573303 38 H 4.000693 2.892915 4.896596 5.052339 4.206133 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638634 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383811 4.640787 7.060591 4.035270 5.154153 43 H 7.560145 8.308703 2.211073 8.903834 9.563795 44 H 5.548158 4.734372 8.026720 6.045170 5.287501 45 H 9.254171 9.528920 2.741255 10.620369 10.868867 46 H 7.274323 6.540518 2.666888 8.539925 7.911090 47 H 11.240570 11.147393 4.656993 12.607118 12.525800 48 H 9.695904 8.747347 4.628862 10.931754 10.082743 21 22 23 24 25 21 C 0.000000 22 C 6.862487 0.000000 23 C 4.793713 8.833709 0.000000 24 C 7.811207 2.540009 9.774903 0.000000 25 C 2.087925 7.700456 5.339132 7.992500 0.000000 26 C 8.931691 3.037011 11.082749 1.399785 9.188726 27 C 7.878904 3.763282 9.707797 1.399728 7.698480 28 C 9.957239 4.417220 12.178453 2.421144 10.001375 29 C 9.021512 4.947073 10.936442 2.420535 8.646766 30 C 9.999535 5.212818 12.114639 2.794989 9.757212 31 C 11.228868 6.624940 13.385380 4.230869 10.833862 32 H 4.830908 4.224762 4.834285 5.692923 5.969448 33 H 3.244510 3.825828 6.113913 4.578408 3.881779 34 H 2.647958 4.482016 5.158034 5.913725 4.134851 35 H 6.334694 4.872581 5.753832 4.900573 6.506168 36 H 6.022775 5.793866 4.352250 6.403375 6.492634 37 H 6.910360 4.664228 5.962947 5.391177 7.550671 38 H 3.711070 5.643500 5.102304 5.563322 3.195963 39 H 4.619197 7.250464 3.371472 7.377851 4.220329 40 H 4.692918 8.503462 2.160548 9.962315 5.997882 41 H 5.606968 9.411275 2.142773 9.805369 5.342043 42 H 1.080417 6.904651 4.870592 8.178557 3.147410 43 H 7.598901 1.079762 9.802713 2.944438 8.502093 44 H 3.131663 8.541798 5.902464 8.587408 1.080221 45 H 9.148714 2.750416 11.338874 2.161119 9.630514 46 H 7.193555 4.020115 8.789926 2.144556 6.896750 47 H 10.856461 5.083087 13.175908 3.404638 10.961723 48 H 9.290831 5.885386 11.076370 3.404059 8.677877 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435881 32 H 6.807961 6.138670 8.075137 7.516936 8.387212 33 H 5.718887 4.781769 6.787743 6.016504 6.917004 34 H 6.978599 6.316776 8.182748 7.624272 8.468856 35 H 6.199246 4.730623 7.145890 5.910345 7.024088 36 H 7.666259 6.397401 8.729706 7.633887 8.718022 37 H 6.498518 5.637171 7.608765 6.883588 7.779285 38 H 6.920270 5.145066 7.755584 6.216103 7.451818 39 H 8.770521 6.954164 9.648411 8.025158 9.319319 40 H 11.140764 10.190225 12.368416 11.516050 12.542571 41 H 11.187058 9.438280 12.113411 10.512167 11.808689 42 H 9.231434 8.412855 10.340176 9.614089 10.515616 43 H 2.935188 4.300487 4.264965 5.302330 5.289536 44 H 9.786367 8.143500 10.491203 8.971946 10.120392 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229817 3.324485 0.000000 34 H 9.832326 2.600312 1.779572 0.000000 35 H 8.272739 3.058828 4.255718 4.717505 0.000000 36 H 10.003906 2.497818 4.736512 4.539451 1.776682 37 H 9.097570 2.479705 4.891964 4.857301 1.774825 38 H 8.616329 4.034446 2.553443 3.474544 3.463091 39 H 10.468853 4.281080 4.507417 4.623638 3.497839 40 H 13.900843 4.514715 6.141011 4.682635 6.493124 41 H 12.953332 5.773589 6.576040 6.170920 5.545555 42 H 11.793821 4.750614 3.640969 2.545055 6.731803 43 H 6.630681 5.161705 4.657624 5.256091 5.931000 44 H 11.101117 6.907146 4.770756 5.186336 7.115285 45 H 4.585070 6.837375 5.980129 7.034210 6.637989 46 H 4.601957 5.569603 4.236672 5.782568 3.917317 47 H 2.672987 8.953392 7.704758 9.042241 8.149808 48 H 2.675109 8.045869 6.467131 8.129098 6.150844 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967248 4.805641 0.000000 39 H 3.106228 4.656196 2.418278 0.000000 40 H 5.015870 6.213973 6.027256 4.947688 0.000000 41 H 4.496412 6.265194 4.757434 2.498573 4.295687 42 H 6.249194 7.040894 4.525801 5.268861 4.283328 43 H 6.834168 5.632798 6.630851 8.308558 9.340950 44 H 7.179364 8.307599 3.721489 4.599618 6.795822 45 H 7.954361 6.669019 7.476438 9.284420 11.194588 46 H 5.593500 5.068660 4.187190 5.924881 9.419227 47 H 9.702691 8.500474 8.802332 10.710313 13.280701 48 H 7.897226 7.324854 6.270249 7.989295 11.843352 41 42 43 44 45 41 H 0.000000 42 H 6.057138 0.000000 43 H 10.454118 7.573242 0.000000 44 H 5.576979 4.162660 9.346162 0.000000 45 H 11.632318 9.326066 2.300777 10.309534 0.000000 46 H 8.412647 7.795681 4.762615 7.313170 4.292191 47 H 13.167651 11.193231 4.724823 11.460973 2.458077 48 H 10.446753 9.977273 6.318519 8.879920 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832809 0.0629474 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0769566853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0347731700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3551. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 316 187. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3610 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000018 -0.000001297 -0.000000905 2 9 0.000000034 -0.000000998 -0.000000443 3 9 -0.000000032 0.000000725 -0.000000374 4 8 -0.000000049 0.000000742 0.000000177 5 7 0.000000067 -0.000000342 0.000001223 6 7 0.000000071 -0.000000225 -0.000000597 7 7 -0.000000032 0.000000210 0.000001578 8 7 -0.000000200 -0.000000490 0.000001937 9 7 0.000000044 0.000000906 0.000000481 10 6 -0.000000035 0.000000026 -0.000000003 11 6 -0.000000026 -0.000000163 -0.000000826 12 6 -0.000000043 -0.000000556 0.000000509 13 6 0.000000008 0.000000263 -0.000000179 14 6 -0.000000007 0.000000473 -0.000001343 15 6 -0.000000008 -0.000000620 -0.000000671 16 6 0.000000011 -0.000000303 -0.000000299 17 6 0.000000003 0.000000964 -0.000000003 18 6 -0.000000025 -0.000000533 -0.000000497 19 6 0.000000022 -0.000000163 -0.000000398 20 6 -0.000000051 0.000001141 -0.000000117 21 6 0.000000071 -0.000000795 0.000001509 22 6 0.000000067 -0.000001360 -0.000000670 23 6 0.000000017 0.000000574 -0.000000317 24 6 0.000000029 -0.000000263 -0.000000292 25 6 0.000000152 0.000000324 0.000002118 26 6 0.000000044 -0.000000725 -0.000000402 27 6 -0.000000002 0.000000487 -0.000000006 28 6 0.000000039 -0.000000359 -0.000000320 29 6 0.000000099 0.000000765 0.000000264 30 6 0.000000070 0.000000360 0.000000079 31 6 -0.000000275 0.000000578 0.000000429 32 1 0.000000019 -0.000000598 -0.000001019 33 1 -0.000000016 -0.000000594 0.000000623 34 1 0.000000044 -0.000001083 0.000000317 35 1 -0.000000017 0.000000895 -0.000001112 36 1 -0.000000011 0.000000720 -0.000001398 37 1 -0.000000006 0.000000302 -0.000001861 38 1 0.000000005 0.000000737 0.000000700 39 1 -0.000000032 0.000001393 0.000000092 40 1 0.000000017 -0.000000585 -0.000000543 41 1 -0.000000037 0.000001692 -0.000000045 42 1 0.000000017 -0.000001220 0.000001244 43 1 0.000000038 -0.000001750 -0.000000714 44 1 -0.000000031 0.000000649 0.000002473 45 1 0.000000021 -0.000001252 -0.000000665 46 1 -0.000000031 0.000000765 0.000000078 47 1 -0.000000005 -0.000000716 -0.000000286 48 1 -0.000000053 0.000001301 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002473 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000080 Search for a local minimum. Step number 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 64 72 85 88 155 DE= -5.46D-12 DEPred=-6.95D-12 R= 7.85D-01 Trust test= 7.85D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00181 0.00258 0.00340 0.00456 0.00494 Eigenvalues --- 0.00638 0.01053 0.01164 0.01514 0.01590 Eigenvalues --- 0.01747 0.01837 0.01946 0.02011 0.02102 Eigenvalues --- 0.02148 0.02160 0.02171 0.02180 0.02190 Eigenvalues --- 0.02207 0.02213 0.02231 0.02244 0.02273 Eigenvalues --- 0.02280 0.02284 0.02350 0.02411 0.02469 Eigenvalues --- 0.02521 0.03043 0.03523 0.03896 0.04754 Eigenvalues --- 0.04907 0.05105 0.05378 0.05597 0.05686 Eigenvalues --- 0.05732 0.05830 0.06458 0.06797 0.07824 Eigenvalues --- 0.08153 0.08287 0.09209 0.09487 0.12259 Eigenvalues --- 0.13222 0.14222 0.15242 0.15642 0.15694 Eigenvalues --- 0.15895 0.15966 0.15977 0.15993 0.16004 Eigenvalues --- 0.16019 0.16042 0.16104 0.16497 0.16798 Eigenvalues --- 0.17573 0.19133 0.20461 0.21356 0.21911 Eigenvalues --- 0.22472 0.22743 0.22794 0.23452 0.23802 Eigenvalues --- 0.24153 0.24211 0.24540 0.24870 0.25248 Eigenvalues --- 0.25553 0.25900 0.26445 0.26979 0.27241 Eigenvalues --- 0.28348 0.28832 0.29737 0.31312 0.31397 Eigenvalues --- 0.32418 0.33118 0.33978 0.34104 0.34369 Eigenvalues --- 0.34527 0.34615 0.34834 0.34854 0.35266 Eigenvalues --- 0.35412 0.35471 0.35528 0.35540 0.35641 Eigenvalues --- 0.35675 0.35767 0.36030 0.36277 0.36499 Eigenvalues --- 0.37114 0.38451 0.41639 0.42381 0.42420 Eigenvalues --- 0.42989 0.43746 0.44116 0.45888 0.46278 Eigenvalues --- 0.46798 0.46859 0.47466 0.47615 0.47882 Eigenvalues --- 0.48368 0.49330 0.49708 0.50175 0.51540 Eigenvalues --- 0.52789 0.53526 0.55169 0.56235 0.61078 Eigenvalues --- 0.62752 0.65447 1.27509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.42111162D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81005934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92275 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89872 0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 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2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24924 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.247062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719632 2.594786 2 9 0 -3.548507 -0.954880 1.778518 3 9 0 -6.994523 -0.945088 -1.383019 4 8 0 -0.814690 0.222605 -1.278008 5 7 0 -2.097977 2.014387 0.698591 6 7 0 1.549821 -1.063093 0.252816 7 7 0 -1.832699 2.723080 -0.422896 8 7 0 -3.638178 3.568425 0.633383 9 7 0 8.612173 1.019623 -1.665205 10 6 0 -1.509665 -0.228779 -0.144015 11 6 0 -0.881537 -1.592041 0.276936 12 6 0 -1.347355 0.810988 0.992409 13 6 0 -2.997371 -0.431839 -0.467393 14 6 0 -0.813215 -2.562890 -0.906233 15 6 0 0.483078 -1.423716 0.893574 16 6 0 -3.942578 -0.781227 0.494749 17 6 0 -3.470301 -0.266401 -1.769008 18 6 0 2.649747 -0.992333 1.080797 19 6 0 -5.287162 -0.959123 0.221166 20 6 0 -4.810811 -0.435666 -2.096712 21 6 0 -3.181698 2.524946 1.303404 22 6 0 2.404307 -1.311020 2.387681 23 6 0 -5.698470 -0.778918 -1.090290 24 6 0 3.943167 -0.575757 0.505412 25 6 0 -2.782882 3.642501 -0.414574 26 6 0 5.141594 -0.714002 1.215383 27 6 0 3.975170 -0.026221 -0.781532 28 6 0 6.343837 -0.303536 0.662306 29 6 0 5.172812 0.385635 -1.344637 30 6 0 6.363301 0.250350 -0.622619 31 6 0 7.607174 0.675775 -1.200157 32 1 0 -1.539501 -2.010870 1.044099 33 1 0 -0.290348 1.069790 1.080967 34 1 0 -1.705046 0.422720 1.945146 35 1 0 -0.146042 -2.170475 -1.674213 36 1 0 -1.805630 -2.709186 -1.339314 37 1 0 -0.434464 -3.531933 -0.572738 38 1 0 -0.993023 1.173800 -1.371683 39 1 0 -2.753558 -0.004748 -2.537695 40 1 0 -5.985367 -1.226468 1.003835 41 1 0 -5.166823 -0.304907 -3.111216 42 1 0 -3.589842 2.111616 2.214380 43 1 0 3.087505 -1.315941 3.223805 44 1 0 -2.853504 4.391697 -1.189554 45 1 0 5.144386 -1.157950 2.204987 46 1 0 3.046704 0.073372 -1.331462 47 1 0 7.268815 -0.414969 1.216586 48 1 0 5.191321 0.813117 -2.340770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441129 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606233 4.266448 6.290062 0.000000 5 N 5.064220 3.476611 6.088330 2.960448 0.000000 6 N 2.560557 5.322820 8.700327 3.096345 4.793331 7 N 5.959163 4.617099 6.404820 2.831948 1.352905 8 N 7.145767 4.666868 5.975176 4.777030 2.188951 9 N 9.352719 12.792186 15.732409 9.468416 11.012919 10 C 3.850624 2.894863 5.668500 1.404521 2.467365 11 C 2.837050 3.126252 6.367307 2.390661 3.829339 12 C 3.656264 2.929389 6.373144 2.405145 1.448424 13 C 5.007402 2.370957 4.132677 2.418572 2.855250 14 C 3.925578 4.156370 6.407276 2.810197 5.017723 15 C 1.747183 4.154107 7.831122 3.018334 4.303534 16 C 5.225509 1.354072 3.587092 3.732832 3.355528 17 C 6.241870 3.614563 3.609674 2.744536 3.629644 18 C 2.536184 6.237512 9.954123 4.363755 5.632701 19 C 6.530943 2.334156 2.342795 4.862819 4.386411 20 C 7.387509 4.108576 2.353183 4.131897 4.601733 21 C 5.927739 3.531214 5.813402 4.191323 1.341984 22 C 1.717087 5.994490 10.133612 5.113827 5.846530 23 C 7.486019 3.589341 1.339051 4.988947 4.895528 24 C 3.984183 7.608528 11.105658 5.143459 6.575833 25 C 7.091272 5.150897 6.302521 4.039181 2.087819 26 C 4.712209 8.711658 12.413317 6.524688 7.753874 27 C 4.967132 8.001374 11.024531 4.821946 6.575557 28 C 6.085795 9.976404 13.509507 7.435466 8.754330 29 C 6.286277 9.360153 12.239949 5.990091 7.726058 30 C 6.763710 10.269468 13.432749 7.207903 8.743606 31 C 8.195600 11.661078 14.692522 8.434406 9.979332 32 H 2.780068 2.385496 6.064986 3.302416 4.078476 33 H 3.339719 3.898905 7.421383 2.560747 2.075089 34 H 3.322091 2.307356 6.397354 3.349851 2.059538 35 H 4.385150 4.997578 6.963337 2.516128 5.191659 36 H 4.794250 3.979458 5.480745 3.095339 5.152734 37 H 3.836575 4.676202 7.098077 3.839080 5.928340 38 H 5.209709 4.580998 6.364575 0.972290 2.492699 39 H 6.446263 4.490478 4.494808 2.323297 3.870432 40 H 6.937736 2.571416 2.606653 5.834597 5.070317 41 H 8.340400 5.191427 2.595570 4.751840 5.414017 42 H 5.801093 3.097592 5.820358 4.844234 2.129021 43 H 2.454608 6.801167 11.090881 6.153095 6.660106 44 H 8.040579 6.154541 6.757717 4.641758 3.128502 45 H 4.447790 8.705717 12.659867 7.039019 8.048899 46 H 4.889544 7.363836 10.092877 3.864647 5.861433 47 H 6.789964 10.845355 14.507991 8.483664 9.690556 48 H 7.106665 9.822369 12.349225 6.127832 7.988405 6 7 8 9 10 6 N 0.000000 7 N 5.121828 0.000000 8 N 6.964992 2.256122 0.000000 9 N 7.608767 10.655536 12.722067 0.000000 10 C 3.195936 2.982549 4.421954 10.311359 0.000000 11 C 2.488346 4.473783 5.861444 10.036096 1.558918 12 C 3.528853 2.427909 3.602809 10.310123 1.548845 13 C 4.646949 3.363324 4.198149 11.761080 1.535928 14 C 3.029311 5.405039 6.924151 10.111794 2.552272 15 C 1.295593 4.928674 6.478728 8.865633 2.544698 16 C 5.504945 4.192115 4.362494 12.865855 2.575322 17 C 5.470293 3.664799 4.528306 12.151164 2.546784 18 C 1.378549 6.013128 7.780661 6.865786 4.402713 19 C 6.837846 5.089867 4.836089 14.165639 3.864743 20 C 6.809668 4.652793 4.986104 13.508536 3.841014 21 C 6.030342 2.199810 1.321419 12.254551 3.531815 22 C 2.312848 6.490418 7.962297 7.771447 4.785385 23 C 7.377154 5.258667 5.110307 14.434672 4.329454 24 C 2.455485 6.716004 8.641031 5.390402 5.502320 25 C 6.431200 1.322215 1.354708 11.759712 4.084249 26 C 3.734867 7.945958 9.785822 4.831994 6.806074 27 C 2.833249 6.435730 8.537361 4.834921 5.525475 28 C 4.871057 8.786001 10.706705 3.509047 7.895140 29 C 4.216247 7.442475 9.574772 3.511966 6.817221 30 C 5.065680 8.563218 10.612104 2.595417 7.902039 31 C 6.467327 9.690552 11.755307 1.159536 9.222278 32 H 3.326909 4.964707 5.975087 10.935296 2.142044 33 H 2.936196 2.715477 4.201366 9.316590 2.161851 34 H 3.958002 3.303872 3.918313 10.946960 2.197093 35 H 2.795656 5.325175 7.103168 9.321113 2.823324 36 H 4.062456 5.509089 6.830678 11.069817 2.769251 37 H 3.273239 6.411138 7.882486 10.185862 3.500098 38 H 3.756160 2.001380 4.092843 9.610916 1.934248 39 H 5.236995 3.572310 4.858586 11.445105 2.706873 40 H 7.574283 5.905855 5.351404 15.008559 4.727033 41 H 7.550156 5.245203 5.600132 13.917832 4.710083 42 H 6.351585 3.227485 2.150390 12.850400 3.920027 43 H 3.354874 7.336248 8.706442 7.738167 5.801561 44 H 7.157125 2.100975 2.148626 11.960722 4.924212 45 H 4.091561 8.405230 10.096633 5.634338 7.117413 46 H 2.458078 5.626280 7.795105 5.655194 4.718244 47 H 5.835736 9.765900 11.626266 3.488178 8.885247 48 H 4.848440 7.527487 9.715830 3.493031 7.128428 11 12 13 14 15 11 C 0.000000 12 C 2.550183 0.000000 13 C 2.525242 2.529465 0.000000 14 C 1.532026 3.908094 3.082937 0.000000 15 C 1.506901 2.890355 3.866468 2.493471 0.000000 16 C 3.174088 3.085125 1.393272 3.863934 4.489797 17 C 3.555967 3.645969 1.394717 3.616400 4.904887 18 C 3.670941 4.385955 5.882260 4.290342 2.217115 19 C 4.451205 4.387503 2.448527 4.884599 5.827834 20 C 4.733983 4.805449 2.437879 4.682211 6.159813 21 C 4.826382 2.529661 3.451417 6.031442 5.402821 22 C 3.915481 4.530416 6.172725 4.771739 2.436428 23 C 5.072801 5.079137 2.793635 5.204052 6.524033 24 C 4.935869 5.490888 7.009859 5.344586 3.583562 25 C 5.611927 3.472435 4.080323 6.529027 6.168005 26 C 6.158713 6.669465 8.315895 6.586303 4.723243 27 C 5.211502 5.672483 6.991391 5.420228 4.117485 28 C 7.349475 7.778532 9.410146 7.667358 5.971330 29 C 6.572354 6.939401 8.257706 6.687190 5.502449 30 C 7.529361 7.897902 9.386781 7.713439 6.299076 31 C 8.909714 9.220044 10.687382 9.026532 7.716496 32 H 1.094018 2.828864 2.627419 2.153141 2.111453 33 H 2.842766 1.091827 3.461255 4.173575 2.617418 34 H 2.742326 1.089221 2.867179 4.223694 3.050084 35 H 2.163913 4.176500 3.550964 1.090368 2.747175 36 H 2.171226 4.247184 2.714185 1.092635 3.446216 37 H 2.164486 4.705743 4.023701 1.092572 2.727000 38 H 3.221839 2.417875 2.722725 3.769858 3.749313 39 H 3.734449 3.886447 2.127910 3.601485 4.925737 40 H 5.168278 5.065817 3.424042 5.673230 6.472390 41 H 5.612483 5.716056 3.422343 5.377206 7.015088 42 H 4.980530 2.865937 3.743272 6.268883 5.552636 43 H 4.951118 5.401013 7.171631 5.816159 3.496374 44 H 6.468722 4.455439 4.879418 7.253230 7.020772 45 H 6.341733 6.891282 8.599830 6.866335 4.849560 46 H 4.559783 5.025158 6.126394 4.693578 3.710019 47 H 8.288346 8.705838 10.403396 8.627811 6.867906 48 H 7.036815 7.339235 8.492004 7.036318 6.134489 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621689 6.789945 0.000000 19 C 1.383619 2.782381 7.983395 0.000000 20 C 2.754798 1.390326 8.128121 2.423525 0.000000 21 C 3.487642 4.161085 6.813704 4.212239 4.793748 22 C 6.644308 7.271885 1.367388 7.998520 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888428 7.760682 1.475648 9.242658 9.133608 25 C 4.662739 4.193632 7.295976 5.277359 4.855257 26 C 9.112958 9.125331 2.510953 10.478907 10.492750 27 C 8.055412 7.514508 2.481610 9.363040 8.893301 28 C 10.298864 10.110883 3.780989 11.657810 11.491553 29 C 9.372046 8.678055 3.761301 10.661668 10.045540 30 C 10.417476 9.913676 4.270407 11.743427 11.291782 31 C 11.764027 11.132014 5.706261 13.075050 12.499818 32 H 2.754739 3.832066 4.311446 3.978486 4.800773 33 H 4.136267 4.474357 3.591171 5.461126 5.727008 34 H 2.925694 4.169646 4.659796 4.208699 5.169063 35 H 4.587820 3.832124 4.098114 5.611680 4.994810 36 H 3.412822 2.987133 5.353028 4.197485 3.843651 37 H 4.583969 4.616391 4.323899 5.549623 5.573309 38 H 4.000697 2.892914 4.896587 5.052342 4.206132 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864705 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398125 1.083080 42 H 3.383798 4.640758 7.060593 4.035248 5.154116 43 H 7.560141 8.308702 2.211072 8.903831 9.563795 44 H 5.548163 4.734352 8.026709 6.045172 5.287478 45 H 9.254175 9.528921 2.741252 10.620371 10.868866 46 H 7.274301 6.540508 2.666889 8.539908 7.911085 47 H 11.240575 11.147397 4.656992 12.607122 12.525802 48 H 9.695886 8.747340 4.628862 10.931740 10.082740 21 22 23 24 25 21 C 0.000000 22 C 6.862489 0.000000 23 C 4.793686 8.833709 0.000000 24 C 7.811200 2.540007 9.774901 0.000000 25 C 2.087925 7.700450 5.339118 7.992484 0.000000 26 C 8.931726 3.037014 11.082749 1.399785 9.188754 27 C 7.878844 3.763274 9.707791 1.399728 7.698405 28 C 9.957265 4.417220 12.178453 2.421144 10.001394 29 C 9.021453 4.947065 10.936436 2.420534 8.646690 30 C 9.999518 5.212813 12.114637 2.794988 9.757184 31 C 11.228847 6.624935 13.385378 4.230869 10.833830 32 H 4.830909 4.224764 4.834288 5.692924 5.969449 33 H 3.244513 3.825823 6.113907 4.578399 3.881779 34 H 2.647960 4.482017 5.158026 5.913721 4.134852 35 H 6.334697 4.872570 5.753855 4.900564 6.506174 36 H 6.022762 5.793870 4.352258 6.403374 6.492618 37 H 6.910354 4.664242 5.962944 5.391200 7.550667 38 H 3.711063 5.643492 5.102305 5.563309 3.195956 39 H 4.619166 7.250466 3.371472 7.377851 4.220299 40 H 4.692910 8.503459 2.160548 9.962310 5.997886 41 H 5.606930 9.411278 2.142773 9.805370 5.342011 42 H 1.080417 6.904657 4.870558 8.178555 3.147410 43 H 7.598899 1.079762 9.802712 2.944433 8.502082 44 H 3.131663 8.541790 5.902452 8.587389 1.080221 45 H 9.148785 2.750426 11.338873 2.161118 9.630577 46 H 7.193451 4.020105 8.789916 2.144556 6.896625 47 H 10.856513 5.083090 13.175910 3.404638 10.961768 48 H 9.290738 5.885376 11.076362 3.404059 8.677762 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786374 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807954 6.138678 8.075133 7.516944 8.387214 33 H 5.718914 4.781714 6.787762 6.016456 6.916989 34 H 6.978623 6.316738 8.182765 7.624236 8.468846 35 H 6.199208 4.730656 7.145860 5.910375 7.024087 36 H 7.666235 6.397428 8.729687 7.633911 8.718024 37 H 6.498502 5.637241 7.608761 6.883655 7.779316 38 H 6.920277 5.145024 7.755588 6.216064 7.451803 39 H 8.770522 6.954161 9.648413 8.025156 9.319319 40 H 11.140764 10.190212 12.368415 11.516038 12.542565 41 H 11.187058 9.438281 12.113412 10.512169 11.808691 42 H 9.231473 8.412802 10.340206 9.614037 10.515604 43 H 2.935195 4.300471 4.264966 5.302313 5.289526 44 H 9.786393 8.143420 10.491220 8.971864 10.120360 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229801 3.324487 0.000000 34 H 9.832315 2.600317 1.779572 0.000000 35 H 8.272740 3.058827 4.255722 4.717511 0.000000 36 H 10.003909 2.497825 4.736508 4.539452 1.776682 37 H 9.097604 2.479698 4.891970 4.857303 1.774825 38 H 8.616312 4.034448 2.553442 3.474544 3.463102 39 H 10.468853 4.281087 4.507411 4.623631 3.497873 40 H 13.900837 4.514712 6.141009 4.682630 6.493135 41 H 12.953335 5.773597 6.576033 6.170910 5.545589 42 H 11.793806 4.750615 3.640973 2.545056 6.731806 43 H 6.630669 5.161708 4.657613 5.256088 5.930990 44 H 11.101080 6.907147 4.770755 5.186337 7.115290 45 H 4.585071 6.837360 5.980183 7.034256 6.637925 46 H 4.601957 5.569617 4.236577 5.782503 3.917392 47 H 2.672987 8.953384 7.704794 9.042273 8.149763 48 H 2.675109 8.045881 6.467060 8.129044 6.150899 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967236 4.805645 0.000000 39 H 3.106231 4.656210 2.418273 0.000000 40 H 5.015874 6.213958 6.027260 4.947688 0.000000 41 H 4.496422 6.265205 4.757432 2.498573 4.295687 42 H 6.249182 7.040886 4.525794 5.268831 4.283311 43 H 6.834175 5.632816 6.630840 8.308558 9.340946 44 H 7.179346 8.307595 3.721482 4.599588 6.795829 45 H 7.954315 6.668967 7.476458 9.284419 11.194591 46 H 5.593553 5.068769 4.187118 5.924875 9.419209 47 H 9.702660 8.500450 8.802346 10.710316 13.280705 48 H 7.897269 7.324947 6.270194 7.989292 11.843337 41 42 43 44 45 41 H 0.000000 42 H 6.057097 0.000000 43 H 10.454120 7.573246 0.000000 44 H 5.576945 4.162659 9.346148 0.000000 45 H 11.632315 9.326141 2.300806 10.309596 0.000000 46 H 8.412648 7.795587 4.762595 7.313039 4.292191 47 H 13.167653 11.193286 4.724831 11.461017 2.458080 48 H 10.446756 9.977189 6.318498 8.879794 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832817 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781288365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359452637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3060 369. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3609 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000001768 -0.000001001 2 9 -0.000000065 -0.000001068 -0.000000396 3 9 0.000000037 0.000000725 -0.000000370 4 8 0.000000151 0.000000522 0.000000272 5 7 -0.000000180 -0.000000612 0.000001118 6 7 -0.000000061 0.000000087 -0.000000362 7 7 0.000000049 0.000000528 0.000001918 8 7 0.000000481 -0.000000133 0.000002205 9 7 -0.000000091 0.000000873 0.000000497 10 6 0.000000148 0.000000239 -0.000000166 11 6 0.000000140 -0.000000193 -0.000000777 12 6 0.000000220 -0.000000529 0.000000592 13 6 -0.000000034 0.000000180 -0.000000174 14 6 -0.000000046 0.000000519 -0.000001272 15 6 -0.000000085 -0.000000046 -0.000000651 16 6 -0.000000074 -0.000000241 -0.000000320 17 6 -0.000000039 0.000000913 -0.000000107 18 6 0.000000159 -0.000001024 -0.000000672 19 6 -0.000000004 -0.000000117 -0.000000416 20 6 -0.000000043 0.000001052 -0.000000103 21 6 -0.000000031 -0.000000785 0.000001397 22 6 -0.000000128 -0.000000912 -0.000000737 23 6 -0.000000074 0.000000601 -0.000000283 24 6 -0.000000009 -0.000000347 -0.000000397 25 6 -0.000000341 -0.000000033 0.000001668 26 6 0.000000013 -0.000000508 -0.000000492 27 6 0.000000020 0.000000364 0.000000064 28 6 -0.000000042 -0.000000318 -0.000000332 29 6 0.000000040 0.000000705 0.000000318 30 6 -0.000000047 0.000000287 0.000000072 31 6 0.000000024 0.000000719 0.000000436 32 1 0.000000027 -0.000000539 -0.000001046 33 1 0.000000104 -0.000000623 0.000000663 34 1 0.000000005 -0.000001055 0.000000219 35 1 -0.000000070 0.000000973 -0.000001215 36 1 -0.000000054 0.000000668 -0.000001431 37 1 0.000000042 0.000000288 -0.000001886 38 1 -0.000000085 0.000000683 0.000000799 39 1 -0.000000084 0.000001320 0.000000099 40 1 -0.000000002 -0.000000557 -0.000000563 41 1 -0.000000049 0.000001673 -0.000000035 42 1 -0.000000011 -0.000001305 0.000001298 43 1 0.000000075 -0.000001854 -0.000000652 44 1 -0.000000025 0.000000620 0.000002520 45 1 0.000000047 -0.000001256 -0.000000554 46 1 -0.000000043 0.000000717 0.000000056 47 1 0.000000009 -0.000000672 -0.000000269 48 1 -0.000000014 0.000001241 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002520 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000080 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 64 72 83 85 88 156 DE= -2.82D-11 DEPred=-5.25D-11 R= 5.37D-01 Trust test= 5.37D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00258 0.00317 0.00448 0.00471 Eigenvalues --- 0.00615 0.01057 0.01189 0.01521 0.01610 Eigenvalues --- 0.01742 0.01833 0.01932 0.02000 0.02102 Eigenvalues --- 0.02149 0.02164 0.02172 0.02181 0.02189 Eigenvalues --- 0.02209 0.02213 0.02224 0.02243 0.02273 Eigenvalues --- 0.02280 0.02284 0.02349 0.02405 0.02471 Eigenvalues --- 0.02520 0.03035 0.03425 0.03904 0.04773 Eigenvalues --- 0.04898 0.05101 0.05367 0.05594 0.05688 Eigenvalues --- 0.05726 0.05847 0.06465 0.06750 0.07863 Eigenvalues --- 0.08138 0.08288 0.09213 0.09414 0.12261 Eigenvalues --- 0.13366 0.14229 0.15252 0.15645 0.15680 Eigenvalues --- 0.15901 0.15965 0.15980 0.15993 0.16004 Eigenvalues --- 0.16020 0.16043 0.16105 0.16537 0.16788 Eigenvalues --- 0.17562 0.19257 0.20515 0.21378 0.21911 Eigenvalues --- 0.22464 0.22743 0.22789 0.23422 0.23826 Eigenvalues --- 0.24175 0.24201 0.24543 0.24874 0.25256 Eigenvalues --- 0.25552 0.25902 0.26443 0.27048 0.27239 Eigenvalues --- 0.28337 0.28946 0.29762 0.31398 0.31438 Eigenvalues --- 0.32485 0.33106 0.33975 0.34221 0.34360 Eigenvalues --- 0.34524 0.34619 0.34844 0.34866 0.35268 Eigenvalues --- 0.35409 0.35458 0.35513 0.35531 0.35642 Eigenvalues --- 0.35668 0.35822 0.36045 0.36327 0.36463 Eigenvalues --- 0.37323 0.38421 0.41631 0.42415 0.42481 Eigenvalues --- 0.43018 0.43864 0.44123 0.45943 0.46270 Eigenvalues --- 0.46785 0.46854 0.47478 0.47591 0.47880 Eigenvalues --- 0.48553 0.49304 0.49759 0.50628 0.51557 Eigenvalues --- 0.52771 0.53520 0.55272 0.56211 0.61183 Eigenvalues --- 0.62661 0.65452 1.27496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-9.10633684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61475 0.38525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 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-3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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 0.000012 0.000004 NO Predicted change in Energy=-2.147737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719664 2.594779 2 9 0 -3.548509 -0.954862 1.778522 3 9 0 -6.994525 -0.945089 -1.383016 4 8 0 -0.814690 0.222602 -1.278013 5 7 0 -2.097968 2.014389 0.698589 6 7 0 1.549817 -1.063087 0.252818 7 7 0 -1.832690 2.723082 -0.422898 8 7 0 -3.638164 3.568433 0.633385 9 7 0 8.612164 1.019646 -1.665200 10 6 0 -1.509665 -0.228779 -0.144018 11 6 0 -0.881540 -1.592041 0.276935 12 6 0 -1.347349 0.810988 0.992405 13 6 0 -2.997372 -0.431837 -0.467393 14 6 0 -0.813221 -2.562893 -0.906232 15 6 0 0.483075 -1.423719 0.893572 16 6 0 -3.942580 -0.781217 0.494751 17 6 0 -3.470301 -0.266409 -1.769010 18 6 0 2.649745 -0.992342 1.080796 19 6 0 -5.287164 -0.959113 0.221169 20 6 0 -4.810811 -0.435676 -2.096712 21 6 0 -3.181687 2.524952 1.303404 22 6 0 2.404309 -1.311048 2.387677 23 6 0 -5.698471 -0.778918 -1.090288 24 6 0 3.943164 -0.575759 0.505414 25 6 0 -2.782871 3.642505 -0.414575 26 6 0 5.141591 -0.713993 1.215387 27 6 0 3.975167 -0.026226 -0.781532 28 6 0 6.343832 -0.303521 0.662311 29 6 0 5.172807 0.385636 -1.344636 30 6 0 6.363296 0.250361 -0.622616 31 6 0 7.607167 0.675792 -1.200152 32 1 0 -1.539505 -2.010867 1.044099 33 1 0 -0.290341 1.069788 1.080960 34 1 0 -1.705038 0.422722 1.945143 35 1 0 -0.146060 -2.170473 -1.674221 36 1 0 -1.805639 -2.709198 -1.339303 37 1 0 -0.434458 -3.531931 -0.572739 38 1 0 -0.993022 1.173797 -1.371688 39 1 0 -2.753558 -0.004764 -2.537699 40 1 0 -5.985369 -1.226451 1.003840 41 1 0 -5.166823 -0.304925 -3.111218 42 1 0 -3.589830 2.111622 2.214380 43 1 0 3.087509 -1.315986 3.223798 44 1 0 -2.853492 4.391703 -1.189555 45 1 0 5.144385 -1.157937 2.204994 46 1 0 3.046701 0.073359 -1.331465 47 1 0 7.268810 -0.414946 1.216594 48 1 0 5.191315 0.813114 -2.340771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606243 4.266449 6.290062 0.000000 5 N 5.064240 3.476604 6.088337 2.960449 0.000000 6 N 2.560557 5.322819 8.700324 3.096341 4.793318 7 N 5.959183 4.617094 6.404829 2.831951 1.352905 8 N 7.145786 4.666859 5.975191 4.777031 2.188951 9 N 9.352720 12.792180 15.732404 9.468409 11.012899 10 C 3.850634 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126257 6.367304 2.390661 3.829338 12 C 3.656283 2.929388 6.373149 2.405145 1.448424 13 C 5.007408 2.370958 4.132677 2.418572 2.855252 14 C 3.925568 4.156377 6.407272 2.810196 5.017722 15 C 1.747183 4.154110 7.831120 3.018336 4.303532 16 C 5.225516 1.354072 3.587092 3.732832 3.355526 17 C 6.241873 3.614563 3.609674 2.744536 3.629653 18 C 2.536185 6.237514 9.954122 4.363758 5.632699 19 C 6.530947 2.334156 2.342795 4.862820 4.386412 20 C 7.387511 4.108576 2.353183 4.131898 4.601743 21 C 5.927758 3.531204 5.813413 4.191324 1.341984 22 C 1.717087 5.994495 10.133613 5.113836 5.846541 23 C 7.486022 3.589340 1.339051 4.988947 4.895535 24 C 3.984184 7.608527 11.105656 5.143459 6.575824 25 C 7.091292 5.150889 6.302534 4.039183 2.087819 26 C 4.712210 8.711657 12.413315 6.524687 7.753861 27 C 4.967132 8.001371 11.024528 4.821944 6.575549 28 C 6.085795 9.976401 13.509505 7.435463 8.754314 29 C 6.286278 9.360149 12.239945 5.990087 7.726045 30 C 6.763711 10.269464 13.432746 7.207898 8.743590 31 C 8.195601 11.661073 14.692518 8.434401 9.979314 32 H 2.780065 2.385502 6.064982 3.302415 4.078474 33 H 3.339742 3.898905 7.421387 2.560746 2.075089 34 H 3.322107 2.307354 6.397360 3.349851 2.059538 35 H 4.385150 4.997579 6.963320 2.516119 5.191651 36 H 4.794237 3.979462 5.480741 3.095349 5.152740 37 H 3.836554 4.676219 7.098082 3.839076 5.928339 38 H 5.209723 4.580996 6.364577 0.972290 2.492699 39 H 6.446265 4.490478 4.494808 2.323298 3.870443 40 H 6.937741 2.571416 2.606653 5.834597 5.070316 41 H 8.340401 5.191427 2.595570 4.751840 5.414029 42 H 5.801110 3.097580 5.820368 4.844234 2.129021 43 H 2.454608 6.801174 11.090883 6.153106 6.660124 44 H 8.040599 6.154534 6.757731 4.641760 3.128502 45 H 4.447791 8.705717 12.659867 7.039020 8.048887 46 H 4.889545 7.363834 10.092874 3.864644 5.861428 47 H 6.789965 10.845352 14.507988 8.483661 9.690538 48 H 7.106666 9.822364 12.349221 6.127827 7.988393 6 7 8 9 10 6 N 0.000000 7 N 5.121818 0.000000 8 N 6.964980 2.256122 0.000000 9 N 7.608766 10.655515 12.722042 0.000000 10 C 3.195931 2.982550 4.421955 10.311352 0.000000 11 C 2.488347 4.473783 5.861444 10.036095 1.558918 12 C 3.528840 2.427909 3.602809 10.310107 1.548845 13 C 4.646946 3.363328 4.198153 11.761074 1.535929 14 C 3.029317 5.405040 6.924152 10.111799 2.552272 15 C 1.295592 4.928673 6.478726 8.865632 2.544698 16 C 5.504943 4.192115 4.362493 12.865850 2.575323 17 C 5.470289 3.664812 4.528321 12.151160 2.546784 18 C 1.378549 6.013127 7.780658 6.865786 4.402714 19 C 6.837844 5.089869 4.836093 14.165634 3.864744 20 C 6.809664 4.652806 4.986123 13.508531 3.841014 21 C 6.030330 2.199810 1.321419 12.254529 3.531816 22 C 2.312848 6.490431 7.962308 7.771448 4.785391 23 C 7.377151 5.258676 5.110321 14.434668 4.329455 24 C 2.455485 6.715996 8.641020 5.390403 5.502317 25 C 6.431189 1.322215 1.354708 11.759688 4.084250 26 C 3.734869 7.945946 9.785806 4.831994 6.806072 27 C 2.833246 6.435722 8.537352 4.834921 5.525471 28 C 4.871058 8.785985 10.706685 3.509047 7.895135 29 C 4.216244 7.442462 9.574757 3.511966 6.817215 30 C 5.065679 8.563202 10.612084 2.595417 7.902034 31 C 6.467326 9.690532 11.755283 1.159536 9.222271 32 H 3.326909 4.964707 5.975086 10.935296 2.142044 33 H 2.936180 2.715476 4.201365 9.316571 2.161851 34 H 3.957988 3.303872 3.918314 10.946943 2.197093 35 H 2.795672 5.325167 7.103159 9.321128 2.823316 36 H 4.062464 5.509101 6.830688 11.069829 2.769257 37 H 3.273237 6.411138 7.882489 10.185857 3.500098 38 H 3.756154 2.001382 4.092845 9.610905 1.934248 39 H 5.236990 3.572327 4.858604 11.445100 2.706873 40 H 7.574282 5.905855 5.351403 15.008554 4.727034 41 H 7.550152 5.245220 5.600157 13.917828 4.710083 42 H 6.351572 3.227485 2.150390 12.850378 3.920026 43 H 3.354874 7.336267 8.706461 7.738171 5.801569 44 H 7.157115 2.100975 2.148626 11.960697 4.924213 45 H 4.091565 8.405218 10.096617 5.634337 7.117413 46 H 2.458073 5.626277 7.795101 5.655193 4.718240 47 H 5.835738 9.765882 11.626242 3.488179 8.885243 48 H 4.848437 7.527474 9.715816 3.493030 7.128422 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082936 0.000000 15 C 1.506900 2.890352 3.866467 2.493471 0.000000 16 C 3.174089 3.085126 1.393272 3.863937 4.489798 17 C 3.555963 3.645974 1.394717 3.616393 4.904885 18 C 3.670941 4.385952 5.882261 4.290344 2.217115 19 C 4.451205 4.387506 2.448527 4.884599 5.827834 20 C 4.733978 4.805454 2.437880 4.682203 6.159810 21 C 4.826380 2.529662 3.451419 6.031441 5.402818 22 C 3.915481 4.530425 6.172729 4.771734 2.436428 23 C 5.072799 5.079142 2.793636 5.204048 6.524031 24 C 4.935869 5.490879 7.009858 5.344590 3.583562 25 C 5.611926 3.472435 4.080327 6.529028 6.168005 26 C 6.158714 6.669455 8.315893 6.586310 4.723245 27 C 5.211500 5.672474 6.991388 5.420229 4.117483 28 C 7.349476 7.778519 9.410143 7.667365 5.971331 29 C 6.572352 6.939389 8.257702 6.687193 5.502447 30 C 7.529361 7.897888 9.386777 7.713444 6.299076 31 C 8.909713 9.220029 10.687376 9.026538 7.716496 32 H 1.094018 2.828863 2.627417 2.153141 2.111453 33 H 2.842764 1.091827 3.461256 4.173573 2.617416 34 H 2.742323 1.089221 2.867181 4.223692 3.050079 35 H 2.163913 4.176494 3.550953 1.090368 2.747183 36 H 2.171226 4.247188 2.714190 1.092635 3.446216 37 H 2.164487 4.705741 4.023706 1.092572 2.726994 38 H 3.221839 2.417875 2.722725 3.769857 3.749314 39 H 3.734443 3.886452 2.127910 3.601474 4.925733 40 H 5.168280 5.065819 3.424042 5.673233 6.472391 41 H 5.612477 5.716063 3.422344 5.377196 7.015084 42 H 4.980527 2.865937 3.743273 6.268881 5.552632 43 H 4.951117 5.401027 7.171638 5.816151 3.496374 44 H 6.468723 4.455439 4.879422 7.253232 7.020771 45 H 6.341737 6.891273 8.599830 6.866345 4.849564 46 H 4.559779 5.025151 6.126391 4.693575 3.710015 47 H 8.288348 8.705823 10.403393 8.627820 6.867908 48 H 7.036812 7.339223 8.491998 7.036318 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621690 6.789944 0.000000 19 C 1.383619 2.782381 7.983395 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487640 4.161096 6.813700 4.212241 4.793762 22 C 6.644312 7.271888 1.367388 7.998522 8.540139 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888427 7.760681 1.475648 9.242657 9.133606 25 C 4.662737 4.193646 7.295975 5.277362 4.855274 26 C 9.112957 9.125329 2.510953 10.478906 10.492748 27 C 8.055410 7.514506 2.481610 9.363037 8.893299 28 C 10.298861 10.110881 3.780989 11.657807 11.491551 29 C 9.372042 8.678051 3.761301 10.661664 10.045536 30 C 10.417472 9.913672 4.270407 11.743424 11.291779 31 C 11.764022 11.132009 5.706261 13.075046 12.499814 32 H 2.754740 3.832061 4.311445 3.978486 4.800768 33 H 4.136268 4.474360 3.591168 5.461128 5.727013 34 H 2.925696 4.169651 4.659790 4.208702 5.169068 35 H 4.587813 3.832104 4.098127 5.611670 4.994789 36 H 3.412826 2.987133 5.353030 4.197485 3.843648 37 H 4.583981 4.616388 4.323888 5.549634 5.573308 38 H 4.000696 2.892917 4.896589 5.052342 4.206136 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383795 4.640766 7.060588 4.035250 5.154128 43 H 7.560147 8.308707 2.211072 8.903835 9.563798 44 H 5.548162 4.734367 8.026708 6.045174 5.287496 45 H 9.254176 9.528921 2.741253 10.620372 10.868866 46 H 7.274298 6.540505 2.666888 8.539905 7.911082 47 H 11.240572 11.147394 4.656993 12.607119 12.525800 48 H 9.695881 8.747335 4.628862 10.931735 10.082736 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793696 8.833710 0.000000 24 C 7.811190 2.540008 9.774900 0.000000 25 C 2.087925 7.700463 5.339129 7.992476 0.000000 26 C 8.931711 3.037014 11.082747 1.399785 9.188740 27 C 7.878834 3.763276 9.707788 1.399728 7.698397 28 C 9.957247 4.417221 12.178451 2.421144 10.001375 29 C 9.021439 4.947067 10.936433 2.420534 8.646677 30 C 9.999500 5.212814 12.114633 2.794989 9.757166 31 C 11.228826 6.624936 13.385374 4.230869 10.833808 32 H 4.830906 4.224762 4.834285 5.692923 5.969448 33 H 3.244513 3.825836 6.113911 4.578388 3.881778 34 H 2.647960 4.482022 5.158031 5.913711 4.134852 35 H 6.334689 4.872577 5.753839 4.900579 6.506165 36 H 6.022768 5.793864 4.352255 6.403381 6.492630 37 H 6.910355 4.664223 5.962950 5.391191 7.550669 38 H 3.711064 5.643503 5.102307 5.563307 3.195958 39 H 4.619180 7.250468 3.371472 7.377849 4.220318 40 H 4.692909 8.503461 2.160548 9.962309 5.997885 41 H 5.606947 9.411278 2.142773 9.805368 5.342033 42 H 1.080417 6.904665 4.870566 8.178544 3.147410 43 H 7.598916 1.079762 9.802715 2.944435 8.502102 44 H 3.131663 8.541804 5.902464 8.587382 1.080221 45 H 9.148770 2.750424 11.338874 2.161119 9.630564 46 H 7.193445 4.020107 8.789913 2.144556 6.896622 47 H 10.856492 5.083090 13.175908 3.404638 10.961747 48 H 9.290724 5.885379 11.076358 3.404059 8.677749 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807956 6.138676 8.075134 7.516942 8.387213 33 H 5.718901 4.781703 6.787746 6.016441 6.916972 34 H 6.978610 6.316727 8.182750 7.624223 8.468831 35 H 6.199227 4.730666 7.145879 5.910386 7.024103 36 H 7.666244 6.397435 8.729698 7.633920 8.718035 37 H 6.498499 5.637229 7.608758 6.883645 7.779310 38 H 6.920273 5.145021 7.755582 6.216058 7.451795 39 H 8.770521 6.954159 9.648411 8.025153 9.319316 40 H 11.140763 10.190209 12.368413 11.516034 12.542561 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231457 8.412792 10.340188 9.614023 10.515586 43 H 2.935194 4.300475 4.264966 5.302318 5.289529 44 H 9.786379 8.143412 10.491201 8.971850 10.120341 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229783 3.324486 0.000000 34 H 9.832298 2.600315 1.779572 0.000000 35 H 8.272756 3.058828 4.255717 4.717506 0.000000 36 H 10.003921 2.497819 4.736512 4.539452 1.776682 37 H 9.097599 2.479704 4.891964 4.857302 1.774825 38 H 8.616303 4.034447 2.553441 3.474543 3.463092 39 H 10.468849 4.281081 4.507415 4.623636 3.497847 40 H 13.900832 4.514713 6.141010 4.682633 6.493128 41 H 12.953331 5.773590 6.576038 6.170916 5.545565 42 H 11.793786 4.750611 3.640974 2.545057 6.731798 43 H 6.630673 5.161705 4.657632 5.256098 5.930995 44 H 11.101058 6.907147 4.770755 5.186337 7.115282 45 H 4.585071 6.837364 5.980171 7.034245 6.637947 46 H 4.601957 5.569613 4.236569 5.782494 3.917396 47 H 2.672987 8.953386 7.704777 9.042257 8.149784 48 H 2.675109 8.045878 6.467045 8.129031 6.150907 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967247 4.805641 0.000000 39 H 3.106230 4.656200 2.418279 0.000000 40 H 5.015874 6.213973 6.027259 4.947688 0.000000 41 H 4.496417 6.265200 4.757436 2.498573 4.295687 42 H 6.249184 7.040888 4.525795 5.268841 4.283309 43 H 6.834166 5.632793 6.630855 8.308562 9.340950 44 H 7.179360 8.307597 3.721484 4.599609 6.795828 45 H 7.954325 6.668968 7.476456 9.284419 11.194591 46 H 5.593558 5.068752 4.187116 5.924872 9.419206 47 H 9.702671 8.500449 8.802339 10.710314 13.280702 48 H 7.897277 7.324935 6.270186 7.989287 11.843332 41 42 43 44 45 41 H 0.000000 42 H 6.057111 0.000000 43 H 10.454122 7.573261 0.000000 44 H 5.576971 4.162660 9.346169 0.000000 45 H 11.632315 9.326125 2.300800 10.309582 0.000000 46 H 8.412646 7.795581 4.762600 7.313037 4.292191 47 H 13.167651 11.193265 4.724830 11.460995 2.458079 48 H 10.446752 9.977176 6.318504 8.879781 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832809 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778639452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356803894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3447 3288. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3337 2795. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000020 -0.000001437 -0.000000981 2 9 0.000000003 -0.000001003 -0.000000420 3 9 0.000000002 0.000000736 -0.000000368 4 8 0.000000066 0.000000642 0.000000216 5 7 -0.000000081 -0.000000534 0.000001317 6 7 -0.000000016 -0.000000147 -0.000000532 7 7 0.000000103 0.000000326 0.000001498 8 7 0.000000252 -0.000000431 0.000002118 9 7 -0.000000039 0.000000902 0.000000517 10 6 -0.000000009 0.000000066 -0.000000044 11 6 0.000000035 -0.000000136 -0.000000836 12 6 0.000000110 -0.000000627 0.000000537 13 6 -0.000000011 0.000000223 -0.000000190 14 6 -0.000000022 0.000000475 -0.000001325 15 6 -0.000000010 -0.000000470 -0.000000648 16 6 -0.000000023 -0.000000306 -0.000000286 17 6 -0.000000008 0.000000954 -0.000000030 18 6 0.000000006 -0.000000709 -0.000000569 19 6 0.000000037 -0.000000135 -0.000000389 20 6 -0.000000051 0.000001111 -0.000000115 21 6 -0.000000090 -0.000000602 0.000001403 22 6 -0.000000014 -0.000001219 -0.000000620 23 6 -0.000000031 0.000000590 -0.000000335 24 6 0.000000094 -0.000000303 -0.000000297 25 6 -0.000000265 0.000000226 0.000002051 26 6 0.000000082 -0.000000610 -0.000000410 27 6 0.000000025 0.000000451 -0.000000073 28 6 -0.000000041 -0.000000344 -0.000000292 29 6 0.000000079 0.000000711 0.000000271 30 6 0.000000010 0.000000343 0.000000077 31 6 -0.000000120 0.000000623 0.000000395 32 1 0.000000028 -0.000000579 -0.000001014 33 1 0.000000037 -0.000000596 0.000000650 34 1 -0.000000001 -0.000001061 0.000000280 35 1 -0.000000014 0.000000909 -0.000001142 36 1 -0.000000021 0.000000718 -0.000001416 37 1 -0.000000007 0.000000299 -0.000001878 38 1 -0.000000057 0.000000755 0.000000724 39 1 -0.000000054 0.000001373 0.000000086 40 1 0.000000008 -0.000000573 -0.000000551 41 1 -0.000000039 0.000001691 -0.000000046 42 1 0.000000043 -0.000001238 0.000001229 43 1 0.000000060 -0.000001759 -0.000000696 44 1 -0.000000007 0.000000616 0.000002496 45 1 0.000000018 -0.000001251 -0.000000617 46 1 -0.000000047 0.000000738 0.000000058 47 1 0.000000004 -0.000000687 -0.000000266 48 1 -0.000000044 0.000001280 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002496 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000031 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 64 85 88 157 DE= 2.64D-11 DEPred=-2.15D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00219 0.00259 0.00296 0.00450 0.00476 Eigenvalues --- 0.00617 0.01058 0.01193 0.01523 0.01621 Eigenvalues --- 0.01740 0.01833 0.01936 0.02001 0.02102 Eigenvalues --- 0.02149 0.02162 0.02175 0.02182 0.02191 Eigenvalues --- 0.02210 0.02214 0.02224 0.02243 0.02273 Eigenvalues --- 0.02280 0.02284 0.02352 0.02401 0.02470 Eigenvalues --- 0.02521 0.03034 0.03444 0.03906 0.04774 Eigenvalues --- 0.04905 0.05101 0.05355 0.05601 0.05689 Eigenvalues --- 0.05719 0.05821 0.06467 0.06756 0.07862 Eigenvalues --- 0.08147 0.08290 0.09216 0.09416 0.12264 Eigenvalues --- 0.13411 0.14223 0.15262 0.15658 0.15693 Eigenvalues --- 0.15906 0.15967 0.15980 0.15993 0.16005 Eigenvalues --- 0.16019 0.16047 0.16103 0.16545 0.16821 Eigenvalues --- 0.17584 0.19254 0.20452 0.21465 0.21913 Eigenvalues --- 0.22465 0.22733 0.22790 0.23423 0.23820 Eigenvalues --- 0.24174 0.24226 0.24542 0.24881 0.25248 Eigenvalues --- 0.25554 0.25903 0.26441 0.27084 0.27292 Eigenvalues --- 0.28367 0.28925 0.29766 0.31390 0.31453 Eigenvalues --- 0.32452 0.33090 0.33956 0.34228 0.34386 Eigenvalues --- 0.34526 0.34622 0.34838 0.34857 0.35285 Eigenvalues --- 0.35424 0.35482 0.35529 0.35550 0.35642 Eigenvalues --- 0.35677 0.35856 0.36121 0.36325 0.36652 Eigenvalues --- 0.37214 0.38655 0.41577 0.42377 0.42584 Eigenvalues --- 0.43014 0.43960 0.44128 0.45976 0.46270 Eigenvalues --- 0.46794 0.47069 0.47489 0.47711 0.47885 Eigenvalues --- 0.48867 0.49429 0.49878 0.50802 0.51667 Eigenvalues --- 0.52797 0.53536 0.55346 0.56260 0.61123 Eigenvalues --- 0.62966 0.65930 1.27521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.03680417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18847127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10511 -0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 -0.00000 0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82729 0.00000 0.00000 -0.00000 -0.00000 -2.82729 D6 -0.74197 -0.00000 0.00000 -0.00000 -0.00000 -0.74197 D7 1.37386 -0.00000 0.00000 -0.00000 -0.00000 1.37386 D8 3.03542 -0.00000 0.00000 0.00000 0.00000 3.03542 D9 0.01182 -0.00000 0.00000 -0.00000 -0.00000 0.01182 D10 -1.03352 0.00000 0.00000 0.00000 0.00000 -1.03352 D11 1.04952 0.00000 0.00000 0.00000 0.00000 1.04952 D12 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D13 1.96258 0.00000 0.00000 0.00000 0.00000 1.96259 D14 -2.23756 0.00000 0.00000 0.00000 0.00000 -2.23756 D15 -0.17141 0.00000 0.00000 0.00000 0.00000 -0.17141 D16 -0.01814 -0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02636 -0.00000 0.00000 -0.00000 -0.00000 -3.02636 D19 0.11948 -0.00000 0.00000 -0.00000 -0.00000 0.11948 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D22 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D23 -3.12672 -0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 0.00000 0.00000 3.13375 D26 0.01559 0.00000 0.00000 -0.00000 -0.00000 0.01559 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00833 -0.00000 0.00000 -0.00000 -0.00000 -0.00833 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.90221 -0.00000 0.00000 -0.00000 -0.00000 -0.90221 D31 1.26399 -0.00000 0.00000 0.00000 0.00000 1.26399 D32 -2.97266 -0.00000 0.00000 -0.00000 -0.00000 -2.97266 D33 -2.97260 0.00000 0.00000 0.00000 0.00000 -2.97260 D34 -0.80640 0.00000 0.00000 0.00000 0.00000 -0.80640 D35 1.24013 0.00000 0.00000 0.00000 0.00000 1.24013 D36 1.19358 -0.00000 0.00000 0.00000 0.00000 1.19358 D37 -2.92341 0.00000 0.00000 0.00000 0.00000 -2.92340 D38 -0.87687 -0.00000 0.00000 0.00000 0.00000 -0.87687 D39 1.23723 0.00000 0.00000 0.00000 0.00000 1.23723 D40 -0.84653 0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 0.00000 0.00000 0.00000 0.00000 1.20763 D44 -0.89840 -0.00000 0.00000 0.00000 0.00000 -0.89840 D45 -0.88317 0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96694 -0.00000 0.00000 0.00000 0.00000 -2.96694 D47 1.21022 -0.00000 0.00000 0.00000 0.00000 1.21022 D48 -3.05757 -0.00000 0.00000 -0.00000 -0.00000 -3.05757 D49 0.08103 -0.00000 0.00000 -0.00000 -0.00000 0.08103 D50 1.16396 -0.00000 0.00000 -0.00000 -0.00000 1.16396 D51 -1.98063 -0.00000 0.00000 -0.00000 -0.00000 -1.98064 D52 -0.95432 -0.00000 0.00000 -0.00000 -0.00000 -0.95432 D53 2.18427 -0.00000 0.00000 -0.00000 -0.00000 2.18427 D54 1.11753 0.00000 0.00000 0.00000 0.00000 1.11753 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07386 0.00000 0.00000 0.00000 0.00000 -3.07385 D57 -1.06752 -0.00000 0.00000 0.00000 0.00000 -1.06752 D58 3.11445 0.00000 0.00000 0.00000 0.00000 3.11446 D59 1.02428 0.00000 0.00000 0.00000 0.00000 1.02428 D60 -3.12309 -0.00000 0.00000 0.00000 0.00000 -3.12309 D61 1.05889 -0.00000 0.00000 0.00000 0.00000 1.05889 D62 -1.03129 -0.00000 0.00000 0.00000 0.00000 -1.03129 D63 1.92796 -0.00000 0.00000 -0.00001 -0.00001 1.92796 D64 -1.21767 -0.00000 0.00000 -0.00001 -0.00001 -1.21768 D65 -2.17884 -0.00000 0.00000 -0.00001 -0.00001 -2.17885 D66 0.95871 -0.00000 0.00000 -0.00001 -0.00001 0.95870 D67 -0.10690 0.00000 0.00000 -0.00001 -0.00001 -0.10691 D68 3.03065 -0.00000 0.00000 -0.00001 -0.00001 3.03064 D69 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D70 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D71 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D74 0.01367 0.00000 0.00000 0.00000 0.00000 0.01367 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D77 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D78 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12280 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00357 -0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93450 0.00000 0.00000 0.00002 0.00002 -2.93448 D90 0.20898 0.00000 0.00000 0.00002 0.00002 0.20899 D91 0.22284 0.00000 0.00000 0.00002 0.00002 0.22286 D92 -2.91686 0.00000 0.00000 0.00002 0.00002 -2.91684 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 -0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000009 0.000004 NO Predicted change in Energy=-3.268399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719648 2.594782 2 9 0 -3.548507 -0.954866 1.778521 3 9 0 -6.994525 -0.945088 -1.383013 4 8 0 -0.814691 0.222601 -1.278014 5 7 0 -2.097971 2.014388 0.698586 6 7 0 1.549818 -1.063089 0.252817 7 7 0 -1.832697 2.723079 -0.422903 8 7 0 -3.638168 3.568430 0.633384 9 7 0 8.612169 1.019640 -1.665197 10 6 0 -1.509665 -0.228780 -0.144018 11 6 0 -0.881539 -1.592041 0.276935 12 6 0 -1.347350 0.810989 0.992404 13 6 0 -2.997372 -0.431839 -0.467393 14 6 0 -0.813218 -2.562893 -0.906232 15 6 0 0.483076 -1.423716 0.893573 16 6 0 -3.942579 -0.781220 0.494752 17 6 0 -3.470302 -0.266410 -1.769010 18 6 0 2.649746 -0.992338 1.080796 19 6 0 -5.287163 -0.959115 0.221170 20 6 0 -4.810812 -0.435675 -2.096711 21 6 0 -3.181688 2.524951 1.303403 22 6 0 2.404307 -1.311033 2.387679 23 6 0 -5.698471 -0.778918 -1.090287 24 6 0 3.943165 -0.575759 0.505413 25 6 0 -2.782878 3.642501 -0.414579 26 6 0 5.141593 -0.714008 1.215381 27 6 0 3.975168 -0.026213 -0.781527 28 6 0 6.343835 -0.303539 0.662307 29 6 0 5.172809 0.385647 -1.344630 30 6 0 6.363299 0.250357 -0.622615 31 6 0 7.607170 0.675787 -1.200150 32 1 0 -1.539503 -2.010867 1.044100 33 1 0 -0.290342 1.069790 1.080958 34 1 0 -1.705038 0.422723 1.945142 35 1 0 -0.146057 -2.170474 -1.674219 36 1 0 -1.805637 -2.709198 -1.339303 37 1 0 -0.434457 -3.531932 -0.572738 38 1 0 -0.993024 1.173795 -1.371690 39 1 0 -2.753560 -0.004763 -2.537699 40 1 0 -5.985368 -1.226453 1.003841 41 1 0 -5.166825 -0.304923 -3.111216 42 1 0 -3.589829 2.111623 2.214381 43 1 0 3.087506 -1.315963 3.223801 44 1 0 -2.853503 4.391697 -1.189561 45 1 0 5.144387 -1.157964 2.204983 46 1 0 3.046701 0.073383 -1.331456 47 1 0 7.268814 -0.414975 1.216585 48 1 0 5.191316 0.813136 -2.340760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441134 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606239 4.266449 6.290062 0.000000 5 N 5.064231 3.476605 6.088333 2.960449 0.000000 6 N 2.560557 5.322819 8.700326 3.096343 4.793323 7 N 5.959175 4.617093 6.404821 2.831950 1.352905 8 N 7.145776 4.666860 5.975186 4.777033 2.188951 9 N 9.352719 12.792181 15.732409 9.468414 11.012906 10 C 3.850630 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126256 6.367306 2.390661 3.829338 12 C 3.656274 2.929388 6.373147 2.405145 1.448424 13 C 5.007405 2.370958 4.132677 2.418573 2.855250 14 C 3.925572 4.156375 6.407275 2.810196 5.017722 15 C 1.747183 4.154108 7.831121 3.018335 4.303532 16 C 5.225512 1.354072 3.587092 3.732832 3.355525 17 C 6.241871 3.614563 3.609674 2.744537 3.629650 18 C 2.536185 6.237513 9.954123 4.363758 5.632699 19 C 6.530944 2.334156 2.342795 4.862820 4.386410 20 C 7.387509 4.108576 2.353183 4.131898 4.601739 21 C 5.927747 3.531207 5.813410 4.191325 1.341984 22 C 1.717087 5.994491 10.133612 5.113832 5.846535 23 C 7.486020 3.589340 1.339051 4.988948 4.895531 24 C 3.984184 7.608527 11.105658 5.143460 6.575828 25 C 7.091283 5.150889 6.302524 4.039183 2.087819 26 C 4.712210 8.711658 12.413317 6.524690 7.753871 27 C 4.967132 8.001370 11.024531 4.821945 6.575546 28 C 6.085795 9.976402 13.509507 7.435466 8.754325 29 C 6.286277 9.360149 12.239949 5.990089 7.726045 30 C 6.763711 10.269465 13.432749 7.207902 8.743595 31 C 8.195600 11.661074 14.692522 8.434405 9.979320 32 H 2.780065 2.385500 6.064984 3.302415 4.078473 33 H 3.339733 3.898906 7.421386 2.560745 2.075090 34 H 3.322098 2.307355 6.397359 3.349850 2.059538 35 H 4.385153 4.997578 6.963325 2.516120 5.191652 36 H 4.794241 3.979461 5.480745 3.095348 5.152739 37 H 3.836562 4.676216 7.098085 3.839077 5.928339 38 H 5.209718 4.580996 6.364575 0.972290 2.492699 39 H 6.446264 4.490478 4.494808 2.323298 3.870440 40 H 6.937737 2.571416 2.606653 5.834597 5.070314 41 H 8.340400 5.191427 2.595570 4.751841 5.414025 42 H 5.801099 3.097585 5.820369 4.844236 2.129021 43 H 2.454608 6.801169 11.090882 6.153102 6.660115 44 H 8.040591 6.154532 6.757719 4.641760 3.128502 45 H 4.447791 8.705718 12.659867 7.039022 8.048901 46 H 4.889544 7.363832 10.092877 3.864643 5.861418 47 H 6.789965 10.845354 14.507991 8.483665 9.690552 48 H 7.106665 9.822363 12.349226 6.127828 7.988388 6 7 8 9 10 6 N 0.000000 7 N 5.121823 0.000000 8 N 6.964984 2.256122 0.000000 9 N 7.608766 10.655525 12.722050 0.000000 10 C 3.195933 2.982548 4.421955 10.311355 0.000000 11 C 2.488347 4.473783 5.861444 10.036096 1.558918 12 C 3.528844 2.427909 3.602809 10.310111 1.548845 13 C 4.646947 3.363324 4.198152 11.761078 1.535929 14 C 3.029315 5.405039 6.924152 10.111800 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544697 16 C 5.504944 4.192111 4.362492 12.865852 2.575323 17 C 5.470291 3.664805 4.528319 12.151164 2.546785 18 C 1.378549 6.013130 7.780659 6.865786 4.402714 19 C 6.837845 5.089864 4.836090 14.165637 3.864744 20 C 6.809666 4.652798 4.986118 13.508537 3.841014 21 C 6.030333 2.199810 1.321419 12.254534 3.531817 22 C 2.312848 6.490426 7.962300 7.771447 4.785388 23 C 7.377153 5.258669 5.110316 14.434672 4.329455 24 C 2.455485 6.716002 8.641024 5.390402 5.502319 25 C 6.431194 1.322215 1.354708 11.759700 4.084249 26 C 3.734868 7.945959 9.785817 4.831993 6.806074 27 C 2.833249 6.435722 8.537349 4.834921 5.525472 28 C 4.871057 8.785999 10.706698 3.509047 7.895139 29 C 4.216246 7.442464 9.574757 3.511966 6.817216 30 C 5.065680 8.563211 10.612091 2.595417 7.902036 31 C 6.467327 9.690542 11.755291 1.159536 9.222274 32 H 3.326909 4.964706 5.975085 10.935296 2.142044 33 H 2.936185 2.715478 4.201365 9.316575 2.161851 34 H 3.957991 3.303872 3.918313 10.946945 2.197093 35 H 2.795668 5.325167 7.103161 9.321127 2.823317 36 H 4.062462 5.509097 6.830687 11.069829 2.769256 37 H 3.273236 6.411137 7.882489 10.185858 3.500098 38 H 3.756158 2.001381 4.092846 9.610912 1.934248 39 H 5.236993 3.572320 4.858602 11.445106 2.706874 40 H 7.574283 5.905851 5.351401 15.008556 4.727034 41 H 7.550155 5.245210 5.600151 13.917834 4.710083 42 H 6.351575 3.227485 2.150390 12.850381 3.920028 43 H 3.354874 7.336260 8.706450 7.738168 5.801565 44 H 7.157121 2.100975 2.148626 11.960711 4.924212 45 H 4.091562 8.405235 10.096633 5.634338 7.117415 46 H 2.458078 5.626267 7.795090 5.655194 4.718239 47 H 5.835736 9.765900 11.626260 3.488178 8.885246 48 H 4.848440 7.527471 9.715811 3.493030 7.128423 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529466 0.000000 14 C 1.532026 3.908093 3.082937 0.000000 15 C 1.506900 2.890352 3.866467 2.493471 0.000000 16 C 3.174089 3.085126 1.393272 3.863937 4.489798 17 C 3.555964 3.645973 1.394717 3.616396 4.904886 18 C 3.670941 4.385952 5.882261 4.290343 2.217115 19 C 4.451206 4.387505 2.448527 4.884601 5.827833 20 C 4.733980 4.805453 2.437880 4.682206 6.159812 21 C 4.826381 2.529662 3.451420 6.031443 5.402818 22 C 3.915481 4.530419 6.172727 4.771737 2.436428 23 C 5.072801 5.079140 2.793636 5.204050 6.524032 24 C 4.935869 5.490881 7.009859 5.344589 3.583562 25 C 5.611926 3.472435 4.080324 6.529028 6.168005 26 C 6.158713 6.669461 8.315895 6.586304 4.723244 27 C 5.211502 5.672471 6.991389 5.420234 4.117485 28 C 7.349475 7.778526 9.410145 7.667360 5.971330 29 C 6.572355 6.939388 8.257704 6.687197 5.502449 30 C 7.529361 7.897891 9.386780 7.713443 6.299076 31 C 8.909714 9.220033 10.687380 9.026538 7.716496 32 H 1.094018 2.828863 2.627418 2.153141 2.111453 33 H 2.842765 1.091827 3.461256 4.173573 2.617415 34 H 2.742324 1.089221 2.867181 4.223692 3.050079 35 H 2.163913 4.176494 3.550955 1.090368 2.747182 36 H 2.171226 4.247187 2.714190 1.092635 3.446216 37 H 2.164486 4.705741 4.023706 1.092572 2.726995 38 H 3.221839 2.417874 2.722724 3.769857 3.749314 39 H 3.734445 3.886451 2.127910 3.601477 4.925735 40 H 5.168280 5.065818 3.424042 5.673234 6.472390 41 H 5.612479 5.716061 3.422344 5.377200 7.015085 42 H 4.980528 2.865937 3.743276 6.268883 5.552631 43 H 4.951117 5.401019 7.171634 5.816155 3.496374 44 H 6.468722 4.455439 4.879418 7.253231 7.020771 45 H 6.341733 6.891282 8.599831 6.866334 4.849561 46 H 4.559783 5.025143 6.126391 4.693586 3.710018 47 H 8.288346 8.705833 10.403396 8.627813 6.867906 48 H 7.036815 7.339219 8.492001 7.036326 6.134488 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621689 6.789945 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487641 4.161096 6.813700 4.212241 4.793760 22 C 6.644309 7.271886 1.367388 7.998520 8.540138 23 C 2.365483 2.384967 8.628551 1.386205 1.385151 24 C 7.888428 7.760683 1.475648 9.242658 9.133608 25 C 4.662735 4.193640 7.295978 5.277356 4.855266 26 C 9.112958 9.125332 2.510953 10.478907 10.492750 27 C 8.055410 7.514509 2.481610 9.363038 8.893302 28 C 10.298863 10.110884 3.780989 11.657809 11.491554 29 C 9.372043 8.678055 3.761301 10.661666 10.045541 30 C 10.417474 9.913676 4.270407 11.743426 11.291783 31 C 11.764024 11.132014 5.706261 13.075049 12.499819 32 H 2.754739 3.832062 4.311445 3.978486 4.800769 33 H 4.136268 4.474359 3.591168 5.461128 5.727011 34 H 2.925696 4.169650 4.659789 4.208702 5.169067 35 H 4.587815 3.832108 4.098125 5.611673 4.994795 36 H 3.412826 2.987135 5.353030 4.197487 3.843651 37 H 4.583980 4.616390 4.323889 5.549634 5.573310 38 H 4.000695 2.892915 4.896590 5.052340 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383799 4.640768 7.060587 4.035253 5.154129 43 H 7.560143 8.308705 2.211072 8.903832 9.563796 44 H 5.548158 4.734359 8.026711 6.045167 5.287485 45 H 9.254176 9.528922 2.741252 10.620372 10.868867 46 H 7.274298 6.540508 2.666888 8.539906 7.911085 47 H 11.240574 11.147397 4.656992 12.607121 12.525803 48 H 9.695883 8.747340 4.628862 10.931738 10.082741 21 22 23 24 25 21 C 0.000000 22 C 6.862491 0.000000 23 C 4.793694 8.833709 0.000000 24 C 7.811193 2.540007 9.774901 0.000000 25 C 2.087925 7.700458 5.339121 7.992482 0.000000 26 C 8.931720 3.037014 11.082749 1.399785 9.188754 27 C 7.878830 3.763274 9.707791 1.399728 7.698396 28 C 9.957257 4.417221 12.178453 2.421143 10.001391 29 C 9.021437 4.947065 10.936436 2.420534 8.646678 30 C 9.999505 5.212813 12.114637 2.794988 9.757175 31 C 11.228832 6.624935 13.385378 4.230868 10.833819 32 H 4.830907 4.224762 4.834286 5.692923 5.969447 33 H 3.244512 3.825830 6.113910 4.578391 3.881779 34 H 2.647959 4.482016 5.158030 5.913712 4.134851 35 H 6.334692 4.872577 5.753844 4.900577 6.506167 36 H 6.022769 5.793867 4.352258 6.403380 6.492627 37 H 6.910356 4.664229 5.962952 5.391191 7.550668 38 H 3.711065 5.643500 5.102305 5.563311 3.195958 39 H 4.619179 7.250468 3.371472 7.377852 4.220312 40 H 4.692909 8.503459 2.160548 9.962309 5.997881 41 H 5.606944 9.411278 2.142773 9.805371 5.342023 42 H 1.080417 6.904656 4.870568 8.178545 3.147410 43 H 7.598905 1.079762 9.802713 2.944433 8.502094 44 H 3.131663 8.541799 5.902454 8.587389 1.080221 45 H 9.148784 2.750426 11.338874 2.161118 9.630582 46 H 7.193435 4.020104 8.789916 2.144556 6.896612 47 H 10.856505 5.083091 13.175910 3.404638 10.961767 48 H 9.290718 5.885376 11.076362 3.404059 8.677745 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807954 6.138678 8.075133 7.516944 8.387213 33 H 5.718910 4.781699 6.787754 6.016439 6.916976 34 H 6.978615 6.316724 8.182756 7.624221 8.468834 35 H 6.199220 4.730671 7.145873 5.910390 7.024101 36 H 7.666238 6.397439 8.729693 7.633924 8.718034 37 H 6.498492 5.637237 7.608752 6.883652 7.779311 38 H 6.920280 5.145021 7.755589 6.216060 7.451801 39 H 8.770524 6.954163 9.648415 8.025157 9.319321 40 H 11.140764 10.190210 12.368414 11.516036 12.542563 41 H 11.187059 9.438282 12.113414 10.512171 11.808693 42 H 9.231464 8.412787 10.340195 9.614020 10.515589 43 H 2.935196 4.300471 4.264966 5.302314 5.289526 44 H 9.786395 8.143412 10.491219 8.971853 10.120353 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229787 3.324487 0.000000 34 H 9.832301 2.600315 1.779572 0.000000 35 H 8.272755 3.058828 4.255717 4.717506 0.000000 36 H 10.003921 2.497820 4.736511 4.539452 1.776682 37 H 9.097599 2.479703 4.891965 4.857302 1.774825 38 H 8.616309 4.034446 2.553441 3.474543 3.463093 39 H 10.468855 4.281083 4.507414 4.623635 3.497853 40 H 13.900834 4.514714 6.141010 4.682633 6.493130 41 H 12.953337 5.773592 6.576036 6.170915 5.545571 42 H 11.793788 4.750613 3.640972 2.545056 6.731800 43 H 6.630670 5.161706 4.657624 5.256090 5.930997 44 H 11.101071 6.907146 4.770756 5.186336 7.115282 45 H 4.585071 6.837359 5.980184 7.034253 6.637935 46 H 4.601958 5.569617 4.236557 5.782487 3.917408 47 H 2.672986 8.953384 7.704788 9.042265 8.149775 48 H 2.675109 8.045881 6.467040 8.129027 6.150915 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805642 0.000000 39 H 3.106232 4.656203 2.418277 0.000000 40 H 5.015876 6.213972 6.027258 4.947688 0.000000 41 H 4.496421 6.265203 4.757434 2.498573 4.295687 42 H 6.249187 7.040889 4.525796 5.268843 4.283313 43 H 6.834170 5.632801 6.630850 8.308561 9.340947 44 H 7.179356 8.307595 3.721484 4.599601 6.795822 45 H 7.954315 6.668954 7.476464 9.284421 11.194591 46 H 5.593568 5.068768 4.187112 5.924876 9.419207 47 H 9.702664 8.500440 8.802348 10.710318 13.280704 48 H 7.897285 7.324946 6.270186 7.989293 11.843334 41 42 43 44 45 41 H 0.000000 42 H 6.057112 0.000000 43 H 10.454121 7.573248 0.000000 44 H 5.576958 4.162659 9.346162 0.000000 45 H 11.632315 9.326136 2.300807 10.309602 0.000000 46 H 8.412650 7.795570 4.762595 7.313027 4.292191 47 H 13.167654 11.193276 4.724832 11.461018 2.458079 48 H 10.446758 9.977169 6.318499 8.879779 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832814 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0780514978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0358679325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2803 2459. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2380 718. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000032 -0.000001575 -0.000000939 2 9 -0.000000010 -0.000000993 -0.000000411 3 9 -0.000000017 0.000000720 -0.000000372 4 8 0.000000016 0.000000659 0.000000181 5 7 -0.000000008 -0.000000376 0.000001130 6 7 0.000000022 0.000000051 -0.000000457 7 7 -0.000000064 0.000000277 0.000001725 8 7 0.000000076 -0.000000225 0.000002092 9 7 -0.000000069 0.000000900 0.000000512 10 6 0.000000025 0.000000092 -0.000000067 11 6 -0.000000005 -0.000000119 -0.000000801 12 6 0.000000034 -0.000000469 0.000000557 13 6 -0.000000019 0.000000229 -0.000000206 14 6 -0.000000005 0.000000474 -0.000001331 15 6 0.000000009 -0.000000464 -0.000000709 16 6 -0.000000021 -0.000000282 -0.000000287 17 6 -0.000000019 0.000000935 -0.000000063 18 6 0.000000049 -0.000000654 -0.000000569 19 6 0.000000006 -0.000000119 -0.000000400 20 6 -0.000000037 0.000001102 -0.000000117 21 6 0.000000071 -0.000000912 0.000001466 22 6 0.000000056 -0.000001319 -0.000000729 23 6 0.000000007 0.000000591 -0.000000320 24 6 -0.000000021 -0.000000276 -0.000000309 25 6 -0.000000003 0.000000138 0.000001929 26 6 -0.000000009 -0.000000627 -0.000000405 27 6 -0.000000032 0.000000372 -0.000000001 28 6 -0.000000047 -0.000000355 -0.000000082 29 6 -0.000000067 0.000000676 0.000000188 30 6 -0.000000046 0.000000336 0.000000096 31 6 0.000000122 0.000000701 0.000000293 32 1 0.000000020 -0.000000590 -0.000001022 33 1 0.000000003 -0.000000616 0.000000660 34 1 0.000000010 -0.000001087 0.000000302 35 1 -0.000000026 0.000000916 -0.000001147 36 1 -0.000000012 0.000000720 -0.000001393 37 1 0.000000003 0.000000298 -0.000001877 38 1 -0.000000038 0.000000708 0.000000705 39 1 -0.000000026 0.000001346 0.000000101 40 1 0.000000004 -0.000000561 -0.000000530 41 1 -0.000000034 0.000001659 -0.000000049 42 1 -0.000000019 -0.000001240 0.000001293 43 1 0.000000047 -0.000001819 -0.000000711 44 1 -0.000000024 0.000000669 0.000002491 45 1 0.000000034 -0.000001166 -0.000000617 46 1 0.000000015 0.000000662 0.000000037 47 1 0.000000036 -0.000000622 -0.000000227 48 1 -0.000000019 0.000001237 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000700 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 0.000000058 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 64 83 85 88 158 DE= -4.55D-12 DEPred=-3.27D-12 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00217 0.00237 0.00398 0.00448 0.00474 Eigenvalues --- 0.00611 0.01053 0.01177 0.01525 0.01622 Eigenvalues --- 0.01744 0.01832 0.01959 0.02002 0.02102 Eigenvalues --- 0.02149 0.02163 0.02175 0.02181 0.02193 Eigenvalues --- 0.02211 0.02213 0.02225 0.02243 0.02273 Eigenvalues --- 0.02279 0.02284 0.02353 0.02419 0.02462 Eigenvalues --- 0.02522 0.03049 0.03449 0.03900 0.04751 Eigenvalues --- 0.04901 0.05106 0.05383 0.05601 0.05688 Eigenvalues --- 0.05745 0.05837 0.06455 0.06773 0.07832 Eigenvalues --- 0.08146 0.08275 0.09210 0.09328 0.12247 Eigenvalues --- 0.13273 0.14202 0.15263 0.15647 0.15714 Eigenvalues --- 0.15908 0.15967 0.15981 0.15993 0.16005 Eigenvalues --- 0.16020 0.16042 0.16105 0.16538 0.16834 Eigenvalues --- 0.17640 0.19199 0.20457 0.21393 0.21913 Eigenvalues --- 0.22466 0.22741 0.22785 0.23441 0.23806 Eigenvalues --- 0.24182 0.24219 0.24541 0.24881 0.25225 Eigenvalues --- 0.25546 0.25893 0.26443 0.27075 0.27267 Eigenvalues --- 0.28326 0.28696 0.29741 0.31389 0.31451 Eigenvalues --- 0.32347 0.33082 0.33884 0.34181 0.34423 Eigenvalues --- 0.34545 0.34625 0.34805 0.34853 0.35286 Eigenvalues --- 0.35421 0.35488 0.35527 0.35605 0.35642 Eigenvalues --- 0.35684 0.35878 0.36160 0.36307 0.36754 Eigenvalues --- 0.37007 0.38579 0.41558 0.42325 0.42648 Eigenvalues --- 0.42973 0.43887 0.44122 0.45944 0.46269 Eigenvalues --- 0.46791 0.47156 0.47483 0.47830 0.47907 Eigenvalues --- 0.48677 0.49440 0.49955 0.50712 0.51531 Eigenvalues --- 0.52881 0.53518 0.55363 0.56240 0.60979 Eigenvalues --- 0.63342 0.66615 1.27616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.05804209D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16910070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 -0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 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-0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.400323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719665 2.594775 2 9 0 -3.548516 -0.954870 1.778514 3 9 0 -6.994517 -0.945105 -1.383040 4 8 0 -0.814690 0.222624 -1.278002 5 7 0 -2.097982 2.014390 0.698610 6 7 0 1.549818 -1.063074 0.252818 7 7 0 -1.832701 2.723096 -0.422867 8 7 0 -3.638180 3.568432 0.633420 9 7 0 8.612173 1.019603 -1.665223 10 6 0 -1.509667 -0.228768 -0.144014 11 6 0 -0.881538 -1.592031 0.276931 12 6 0 -1.347358 0.810990 0.992418 13 6 0 -2.997372 -0.431831 -0.467396 14 6 0 -0.813215 -2.562875 -0.906242 15 6 0 0.483076 -1.423709 0.893570 16 6 0 -3.942582 -0.781221 0.494742 17 6 0 -3.470296 -0.266401 -1.769014 18 6 0 2.649748 -0.992336 1.080796 19 6 0 -5.287164 -0.959123 0.221154 20 6 0 -4.810804 -0.435675 -2.096724 21 6 0 -3.181703 2.524944 1.303428 22 6 0 2.404309 -1.311047 2.387675 23 6 0 -5.698466 -0.778926 -1.090305 24 6 0 3.943168 -0.575759 0.505412 25 6 0 -2.782884 3.642517 -0.414538 26 6 0 5.141587 -0.713936 1.215409 27 6 0 3.975180 -0.026289 -0.781560 28 6 0 6.343829 -0.303475 0.662328 29 6 0 5.172821 0.385562 -1.344670 30 6 0 6.363302 0.250341 -0.622627 31 6 0 7.607175 0.675761 -1.200169 32 1 0 -1.539502 -2.010864 1.044092 33 1 0 -0.290351 1.069794 1.080979 34 1 0 -1.705049 0.422714 1.945151 35 1 0 -0.146066 -2.170442 -1.674234 36 1 0 -1.805635 -2.709191 -1.339306 37 1 0 -0.434437 -3.531910 -0.572758 38 1 0 -0.993025 1.173819 -1.371671 39 1 0 -2.753552 -0.004748 -2.537699 40 1 0 -5.985371 -1.226469 1.003820 41 1 0 -5.166812 -0.304923 -3.111230 42 1 0 -3.589850 2.111602 2.214397 43 1 0 3.087509 -1.315997 3.223797 44 1 0 -2.853505 4.391723 -1.189509 45 1 0 5.144376 -1.157825 2.205040 46 1 0 3.046720 0.073255 -1.331510 47 1 0 7.268801 -0.414856 1.216629 48 1 0 5.191336 0.812989 -2.340826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740259 4.676584 0.000000 4 O 4.606241 4.266450 6.290063 0.000000 5 N 5.064241 3.476599 6.088344 2.960449 0.000000 6 N 2.560556 5.322825 8.700323 3.096341 4.793325 7 N 5.959182 4.617092 6.404840 2.831954 1.352904 8 N 7.145786 4.666856 5.975210 4.777035 2.188951 9 N 9.352724 12.792194 15.732402 9.468414 11.012935 10 C 3.850635 2.894865 5.668502 1.404521 2.467364 11 C 2.837049 3.126260 6.367302 2.390660 3.829337 12 C 3.656283 2.929386 6.373153 2.405144 1.448424 13 C 5.007410 2.370958 4.132678 2.418573 2.855252 14 C 3.925567 4.156377 6.407262 2.810198 5.017721 15 C 1.747183 4.154115 7.831119 3.018333 4.303533 16 C 5.225521 1.354072 3.587092 3.732833 3.355525 17 C 6.241873 3.614563 3.609674 2.744537 3.629658 18 C 2.536185 6.237523 9.954123 4.363758 5.632709 19 C 6.530952 2.334156 2.342795 4.862821 4.386414 20 C 7.387511 4.108576 2.353183 4.131899 4.601750 21 C 5.927759 3.531199 5.813424 4.191326 1.341984 22 C 1.717087 5.994503 10.133615 5.113833 5.846546 23 C 7.486024 3.589340 1.339051 4.988949 4.895540 24 C 3.984185 7.608537 11.105657 5.143461 6.575841 25 C 7.091291 5.150886 6.302549 4.039186 2.087818 26 C 4.712211 8.711661 12.413316 6.524682 7.753851 27 C 4.967136 8.001390 11.024530 4.821956 6.575605 28 C 6.085797 9.976407 13.509504 7.435459 8.754313 29 C 6.286282 9.360169 12.239946 5.990098 7.726102 30 C 6.763715 10.269477 13.432746 7.207902 8.743619 31 C 8.195604 11.661087 14.692517 8.434405 9.979347 32 H 2.780065 2.385505 6.064982 3.302415 4.078471 33 H 3.339741 3.898905 7.421391 2.560746 2.075090 34 H 3.322109 2.307353 6.397363 3.349850 2.059537 35 H 4.385157 4.997574 6.963299 2.516112 5.191645 36 H 4.794233 3.979457 5.480731 3.095363 5.152745 37 H 3.836550 4.676228 7.098083 3.839074 5.928339 38 H 5.209722 4.580996 6.364580 0.972290 2.492701 39 H 6.446264 4.490478 4.494808 2.323299 3.870450 40 H 6.937746 2.571415 2.606653 5.834597 5.070316 41 H 8.340400 5.191427 2.595570 4.751842 5.414038 42 H 5.801112 3.097572 5.820375 4.844234 2.129020 43 H 2.454606 6.801183 11.090886 6.153106 6.660133 44 H 8.040598 6.154531 6.757749 4.641765 3.128502 45 H 4.447792 8.705716 12.659870 7.039012 8.048853 46 H 4.889548 7.363860 10.092876 3.864668 5.861515 47 H 6.789965 10.845353 14.507987 8.483654 9.690522 48 H 7.106670 9.822388 12.349221 6.127843 7.988472 6 7 8 9 10 6 N 0.000000 7 N 5.121823 0.000000 8 N 6.964986 2.256122 0.000000 9 N 7.608764 10.655549 12.722084 0.000000 10 C 3.195933 2.982552 4.421957 10.311360 0.000000 11 C 2.488346 4.473785 5.861445 10.036092 1.558918 12 C 3.528846 2.427909 3.602809 10.310133 1.548844 13 C 4.646947 3.363332 4.198158 11.761079 1.535929 14 C 3.029314 5.405043 6.924154 10.111782 2.552272 15 C 1.295592 4.928674 6.478727 8.865631 2.544698 16 C 5.504946 4.192117 4.362496 12.865858 2.575324 17 C 5.470287 3.664822 4.528335 12.151158 2.546785 18 C 1.378549 6.013135 7.780667 6.865787 4.402718 19 C 6.837846 5.089874 4.836101 14.165640 3.864745 20 C 6.809661 4.652819 4.986141 13.508528 3.841015 21 C 6.030336 2.199810 1.321419 12.254569 3.531816 22 C 2.312847 6.490433 7.962311 7.771454 4.785393 23 C 7.377150 5.258686 5.110336 14.434668 4.329455 24 C 2.455484 6.716011 8.641037 5.390403 5.502323 25 C 6.431194 1.322215 1.354708 11.759729 4.084252 26 C 3.734874 7.945932 9.785790 4.831994 6.806070 27 C 2.833239 6.435780 8.537414 4.834920 5.525487 28 C 4.871061 8.785980 10.706680 3.509048 7.895136 29 C 4.216238 7.442522 9.574823 3.511966 6.817230 30 C 5.065678 8.563229 10.612117 2.595417 7.902041 31 C 6.467325 9.690565 11.755322 1.159536 9.222279 32 H 3.326908 4.964707 5.975085 10.935293 2.142044 33 H 2.936188 2.715475 4.201364 9.316603 2.161851 34 H 3.957994 3.303871 3.918313 10.946970 2.197092 35 H 2.795678 5.325164 7.103154 9.321117 2.823310 36 H 4.062465 5.509114 6.830697 11.069817 2.769263 37 H 3.273224 6.411140 7.882493 10.185819 3.500098 38 H 3.756156 2.001386 4.092849 9.610920 1.934247 39 H 5.236987 3.572340 4.858619 11.445095 2.706874 40 H 7.574284 5.905859 5.351409 15.008561 4.727035 41 H 7.550148 5.245235 5.600179 13.917821 4.710084 42 H 6.351578 3.227485 2.150390 12.850419 3.920025 43 H 3.354874 7.336273 8.706468 7.738182 5.801572 44 H 7.157121 2.100975 2.148626 11.960738 4.924216 45 H 4.091576 8.405180 10.096573 5.634337 7.117407 46 H 2.458059 5.626370 7.795197 5.655193 4.718265 47 H 5.835742 9.765861 11.626218 3.488180 8.885239 48 H 4.848428 7.527560 9.715912 3.493030 7.128441 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082933 0.000000 15 C 1.506900 2.890353 3.866468 2.493470 0.000000 16 C 3.174090 3.085126 1.393272 3.863934 4.489800 17 C 3.555961 3.645977 1.394717 3.616386 4.904883 18 C 3.670941 4.385961 5.882264 4.290341 2.217115 19 C 4.451205 4.387508 2.448527 4.884594 5.827835 20 C 4.733975 4.805458 2.437880 4.682194 6.159808 21 C 4.826379 2.529662 3.451422 6.031441 5.402819 22 C 3.915480 4.530429 6.172731 4.771732 2.436427 23 C 5.072797 5.079145 2.793636 5.204040 6.524031 24 C 4.935868 5.490893 7.009862 5.344584 3.583562 25 C 5.611928 3.472435 4.080331 6.529031 6.168005 26 C 6.158720 6.669448 8.315893 6.586323 4.723249 27 C 5.211493 5.672517 6.991398 5.420197 4.117479 28 C 7.349479 7.778519 9.410143 7.667371 5.971333 29 C 6.572345 6.939431 8.257711 6.687161 5.502443 30 C 7.529359 7.897910 9.386782 7.713431 6.299076 31 C 8.909711 9.220054 10.687382 9.026523 7.716495 32 H 1.094018 2.828860 2.627418 2.153141 2.111453 33 H 2.842763 1.091827 3.461257 4.173573 2.617416 34 H 2.742321 1.089220 2.867181 4.223689 3.050081 35 H 2.163914 4.176490 3.550940 1.090368 2.747189 36 H 2.171226 4.247191 2.714191 1.092635 3.446215 37 H 2.164487 4.705740 4.023709 1.092572 2.726988 38 H 3.221838 2.417875 2.722725 3.769859 3.749312 39 H 3.734440 3.886456 2.127910 3.601468 4.925730 40 H 5.168280 5.065820 3.424042 5.673228 6.472393 41 H 5.612473 5.716067 3.422344 5.377186 7.015080 42 H 4.980524 2.865936 3.743273 6.268877 5.552633 43 H 4.951116 5.401034 7.171641 5.816148 3.496374 44 H 6.468725 4.455439 4.879428 7.253237 7.020772 45 H 6.341749 6.891248 8.599828 6.866377 4.849574 46 H 4.559766 5.025218 6.126406 4.693520 3.710007 47 H 8.288353 8.705812 10.403391 8.627836 6.867912 48 H 7.036801 7.339280 8.492011 7.036271 6.134480 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621695 6.789944 0.000000 19 C 1.383619 2.782380 7.983399 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487640 4.161105 6.813710 4.212245 4.793773 22 C 6.644316 7.271887 1.367388 7.998527 8.540138 23 C 2.365483 2.384967 8.628552 1.386205 1.385151 24 C 7.888433 7.760681 1.475648 9.242662 9.133605 25 C 4.662740 4.193659 7.295984 5.277368 4.855291 26 C 9.112959 9.125328 2.510954 10.478908 10.492747 27 C 8.055422 7.514508 2.481610 9.363046 8.893299 28 C 10.298863 10.110879 3.780990 11.657809 11.491548 29 C 9.372054 8.678053 3.761301 10.661673 10.045535 30 C 10.417480 9.913672 4.270408 11.743430 11.291777 31 C 11.764030 11.132009 5.706263 13.075052 12.499811 32 H 2.754741 3.832060 4.311445 3.978487 4.800766 33 H 4.136269 4.474363 3.591178 5.461130 5.727016 34 H 2.925696 4.169652 4.659800 4.208704 5.169071 35 H 4.587802 3.832083 4.098134 5.611655 4.994766 36 H 3.412821 2.987134 5.353029 4.197477 3.843643 37 H 4.583987 4.616386 4.323872 5.549639 5.573305 38 H 4.000696 2.892921 4.896592 5.052343 4.206139 39 H 3.348493 1.083079 6.577574 3.865397 2.147660 40 H 2.151834 3.864704 8.638635 1.082374 3.408568 41 H 3.837791 2.163606 8.896304 3.398124 1.083080 42 H 3.383793 4.640771 7.060599 4.035251 5.154135 43 H 7.560153 8.308708 2.211073 8.903841 9.563799 44 H 5.548165 4.734382 8.026716 6.045182 5.287516 45 H 9.254175 9.528921 2.741256 10.620373 10.868867 46 H 7.274316 6.540511 2.666888 8.539918 7.911083 47 H 11.240572 11.147391 4.656993 12.607119 12.525797 48 H 9.695896 8.747338 4.628862 10.931746 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862504 0.000000 23 C 4.793706 8.833712 0.000000 24 C 7.811208 2.540009 9.774901 0.000000 25 C 2.087925 7.700465 5.339142 7.992492 0.000000 26 C 8.931700 3.037012 11.082748 1.399785 9.188724 27 C 7.878893 3.763282 9.707792 1.399729 7.698459 28 C 9.957246 4.417221 12.178451 2.421144 10.001370 29 C 9.021500 4.947074 10.936436 2.420535 8.646742 30 C 9.999532 5.212819 12.114635 2.794989 9.757197 31 C 11.228863 6.624941 13.385375 4.230870 10.833845 32 H 4.830904 4.224761 4.834284 5.692923 5.969448 33 H 3.244513 3.825840 6.113914 4.578406 3.881777 34 H 2.647959 4.482029 5.158034 5.913725 4.134851 35 H 6.334683 4.872584 5.753819 4.900582 6.506161 36 H 6.022771 5.793861 4.352247 6.403378 6.492642 37 H 6.910357 4.664212 5.962951 5.391169 7.550672 38 H 3.711066 5.643503 5.102310 5.563314 3.195962 39 H 4.619189 7.250466 3.371472 7.377847 4.220333 40 H 4.692911 8.503466 2.160548 9.962314 5.997889 41 H 5.606961 9.411276 2.142773 9.805365 5.342054 42 H 1.080417 6.904672 4.870572 8.178562 3.147410 43 H 7.598926 1.079762 9.802718 2.944439 8.502109 44 H 3.131663 8.541806 5.902480 8.587397 1.080221 45 H 9.148732 2.750418 11.338875 2.161120 9.630521 46 H 7.193534 4.020115 8.789919 2.144556 6.896721 47 H 10.856473 5.083088 13.175907 3.404638 10.961723 48 H 9.290810 5.885386 11.076361 3.404059 8.677845 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435881 32 H 6.807961 6.138670 8.075137 7.516936 8.387212 33 H 5.718891 4.781758 6.787746 6.016494 6.917000 34 H 6.978605 6.316768 8.182752 7.624264 8.468854 35 H 6.199252 4.730637 7.145896 5.910358 7.024097 36 H 7.666258 6.397411 8.729707 7.633897 8.718027 37 H 6.498505 5.637171 7.608753 6.883587 7.779278 38 H 6.920265 5.145051 7.755577 6.216087 7.451807 39 H 8.770518 6.954158 9.648407 8.025151 9.319313 40 H 11.140765 10.190220 12.368416 11.516045 12.542569 41 H 11.187055 9.438274 12.113406 10.512160 11.808683 42 H 9.231448 8.412848 10.340188 9.614082 10.515619 43 H 2.935190 4.300488 4.264967 5.302331 5.289538 44 H 9.786362 8.143475 10.491194 8.971918 10.120372 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229813 3.324483 0.000000 34 H 9.832324 2.600310 1.779572 0.000000 35 H 8.272747 3.058828 4.255719 4.717503 0.000000 36 H 10.003912 2.497814 4.736517 4.539450 1.776682 37 H 9.097563 2.479709 4.891961 4.857301 1.774825 38 H 8.616316 4.034446 2.553442 3.474543 3.463086 39 H 10.468846 4.281080 4.507419 4.623638 3.497825 40 H 13.900840 4.514714 6.141012 4.682634 6.493115 41 H 12.953325 5.773588 6.576042 6.170920 5.545540 42 H 11.793823 4.750606 3.640974 2.545056 6.731790 43 H 6.630683 5.161704 4.657640 5.256107 5.931003 44 H 11.101095 6.907148 4.770753 5.186336 7.115279 45 H 4.585070 6.837376 5.980139 7.034221 6.637992 46 H 4.601957 5.569602 4.236654 5.782555 3.917335 47 H 2.672987 8.953391 7.704763 9.042248 8.149811 48 H 2.675109 8.045868 6.467116 8.129086 6.150859 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967260 4.805639 0.000000 39 H 3.106236 4.656196 2.418284 0.000000 40 H 5.015864 6.213979 6.027260 4.947688 0.000000 41 H 4.496413 6.265195 4.757441 2.498573 4.295687 42 H 6.249181 7.040887 4.525795 5.268847 4.283309 43 H 6.834161 5.632780 6.630857 8.308562 9.340956 44 H 7.179377 8.307601 3.721489 4.599627 6.795834 45 H 7.954356 6.669003 7.476437 9.284419 11.194593 46 H 5.593516 5.068665 4.187170 5.924874 9.419220 47 H 9.702689 8.500459 8.802327 10.710309 13.280703 48 H 7.897240 7.324857 6.270229 7.989286 11.843345 41 42 43 44 45 41 H 0.000000 42 H 6.057120 0.000000 43 H 10.454122 7.573271 0.000000 44 H 5.576996 4.162659 9.346175 0.000000 45 H 11.632316 9.326089 2.300779 10.309537 0.000000 46 H 8.412641 7.795664 4.762616 7.313138 4.292191 47 H 13.167647 11.193249 4.724826 11.460968 2.458076 48 H 10.446744 9.977257 6.318520 8.879883 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832804 0.0629475 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0768425447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0346590231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 3.44D-15 for 3110. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2444 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3110. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2382 718. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000083 -0.000001181 -0.000001012 2 9 -0.000000014 -0.000000957 -0.000000555 3 9 -0.000000057 0.000000729 -0.000000352 4 8 -0.000000066 0.000000799 0.000000040 5 7 0.000000433 -0.000000458 0.000001362 6 7 0.000000467 -0.000000171 -0.000000687 7 7 -0.000000357 0.000000017 0.000001336 8 7 -0.000000157 -0.000000380 0.000001602 9 7 0.000000115 0.000001014 0.000000500 10 6 -0.000000049 -0.000000148 0.000000189 11 6 -0.000000121 -0.000000105 -0.000000868 12 6 -0.000000158 -0.000000516 0.000000553 13 6 0.000000039 0.000000263 -0.000000419 14 6 -0.000000030 0.000000363 -0.000001395 15 6 -0.000000161 -0.000000849 -0.000000410 16 6 -0.000000022 -0.000000387 0.000000002 17 6 0.000000023 0.000000934 0.000000010 18 6 -0.000000153 -0.000000327 -0.000000465 19 6 0.000000138 -0.000000136 -0.000000313 20 6 -0.000000066 0.000001161 -0.000000099 21 6 0.000000153 -0.000000840 0.000001582 22 6 0.000000251 -0.000001567 -0.000000721 23 6 0.000000042 0.000000630 -0.000000494 24 6 -0.000000030 -0.000000242 -0.000000354 25 6 0.000000092 0.000000646 0.000002371 26 6 -0.000000004 -0.000000754 -0.000000350 27 6 -0.000000035 0.000000421 0.000000052 28 6 0.000000080 -0.000000402 -0.000000069 29 6 -0.000000124 0.000000730 0.000000165 30 6 0.000000040 0.000000392 0.000000117 31 6 -0.000000181 0.000000523 0.000000304 32 1 0.000000059 -0.000000567 -0.000001050 33 1 -0.000000055 -0.000000591 0.000000603 34 1 0.000000046 -0.000001095 0.000000374 35 1 0.000000037 0.000000911 -0.000001102 36 1 -0.000000020 0.000000763 -0.000001410 37 1 -0.000000048 0.000000318 -0.000001836 38 1 -0.000000021 0.000000756 0.000000697 39 1 -0.000000009 0.000001360 0.000000094 40 1 -0.000000026 -0.000000570 -0.000000530 41 1 -0.000000023 0.000001681 -0.000000042 42 1 0.000000010 -0.000001200 0.000001368 43 1 0.000000025 -0.000001713 -0.000000795 44 1 -0.000000016 0.000000593 0.000002477 45 1 -0.000000009 -0.000001254 -0.000000710 46 1 0.000000032 0.000000742 0.000000085 47 1 0.000000036 -0.000000663 -0.000000287 48 1 -0.000000026 0.000001328 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000077 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 64 83 85 88 159 DE= 6.37D-12 DEPred=-5.40D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00238 0.00260 0.00372 0.00456 0.00477 Eigenvalues --- 0.00627 0.01077 0.01209 0.01523 0.01621 Eigenvalues --- 0.01738 0.01833 0.01944 0.02003 0.02102 Eigenvalues --- 0.02149 0.02165 0.02175 0.02182 0.02190 Eigenvalues --- 0.02212 0.02215 0.02222 0.02244 0.02273 Eigenvalues --- 0.02280 0.02284 0.02352 0.02406 0.02472 Eigenvalues --- 0.02521 0.03046 0.03466 0.03909 0.04769 Eigenvalues --- 0.04904 0.05099 0.05350 0.05600 0.05688 Eigenvalues --- 0.05715 0.05819 0.06478 0.06758 0.07902 Eigenvalues --- 0.08100 0.08281 0.09207 0.09304 0.12252 Eigenvalues --- 0.13414 0.14246 0.15265 0.15648 0.15694 Eigenvalues --- 0.15909 0.15968 0.15980 0.15992 0.16005 Eigenvalues --- 0.16020 0.16046 0.16105 0.16553 0.16821 Eigenvalues --- 0.17585 0.19244 0.20455 0.21377 0.21916 Eigenvalues --- 0.22456 0.22715 0.22811 0.23453 0.23821 Eigenvalues --- 0.24176 0.24232 0.24544 0.24881 0.25258 Eigenvalues --- 0.25546 0.25903 0.26442 0.27093 0.27315 Eigenvalues --- 0.28360 0.28957 0.29776 0.31388 0.31454 Eigenvalues --- 0.32480 0.33095 0.33921 0.34133 0.34372 Eigenvalues --- 0.34522 0.34620 0.34832 0.34860 0.35290 Eigenvalues --- 0.35427 0.35479 0.35533 0.35550 0.35643 Eigenvalues --- 0.35679 0.35850 0.36106 0.36318 0.36684 Eigenvalues --- 0.37124 0.38589 0.41630 0.42386 0.42420 Eigenvalues --- 0.43014 0.43835 0.44157 0.45963 0.46266 Eigenvalues --- 0.46796 0.47077 0.47475 0.47730 0.47893 Eigenvalues --- 0.48743 0.49417 0.49854 0.50650 0.51583 Eigenvalues --- 0.52792 0.53521 0.55268 0.56279 0.61076 Eigenvalues --- 0.62898 0.65441 1.27505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.13039805D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53228 0.46772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 0.00000 -0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 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 0.000176 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.262429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719690 2.594771 2 9 0 -3.548510 -0.954850 1.778523 3 9 0 -6.994526 -0.945084 -1.383014 4 8 0 -0.814690 0.222599 -1.278016 5 7 0 -2.097961 2.014388 0.698590 6 7 0 1.549814 -1.063086 0.252817 7 7 0 -1.832687 2.723080 -0.422899 8 7 0 -3.638148 3.568440 0.633397 9 7 0 8.612156 1.019666 -1.665195 10 6 0 -1.509664 -0.228781 -0.144020 11 6 0 -0.881542 -1.592044 0.276931 12 6 0 -1.347343 0.810985 0.992403 13 6 0 -2.997372 -0.431836 -0.467394 14 6 0 -0.813226 -2.562895 -0.906237 15 6 0 0.483073 -1.423726 0.893569 16 6 0 -3.942581 -0.781209 0.494752 17 6 0 -3.470301 -0.266414 -1.769012 18 6 0 2.649744 -0.992350 1.080794 19 6 0 -5.287165 -0.959103 0.221171 20 6 0 -4.810811 -0.435679 -2.096713 21 6 0 -3.181672 2.524957 1.303413 22 6 0 2.404308 -1.311071 2.387671 23 6 0 -5.698472 -0.778914 -1.090288 24 6 0 3.943161 -0.575761 0.505414 25 6 0 -2.782863 3.642508 -0.414569 26 6 0 5.141585 -0.713969 1.215397 27 6 0 3.975166 -0.026247 -0.781540 28 6 0 6.343825 -0.303493 0.662323 29 6 0 5.172805 0.385620 -1.344643 30 6 0 6.363291 0.250370 -0.622613 31 6 0 7.607160 0.675807 -1.200148 32 1 0 -1.539508 -2.010869 1.044095 33 1 0 -0.290334 1.069783 1.080955 34 1 0 -1.705031 0.422719 1.945141 35 1 0 -0.146066 -2.170475 -1.674226 36 1 0 -1.805645 -2.709200 -1.339306 37 1 0 -0.434463 -3.531934 -0.572745 38 1 0 -0.993023 1.173794 -1.371693 39 1 0 -2.753558 -0.004774 -2.537702 40 1 0 -5.985371 -1.226435 1.003843 41 1 0 -5.166823 -0.304933 -3.111220 42 1 0 -3.589812 2.111629 2.214391 43 1 0 3.087509 -1.316021 3.223792 44 1 0 -2.853486 4.391706 -1.189549 45 1 0 5.144379 -1.157896 2.205011 46 1 0 3.046703 0.073319 -1.331480 47 1 0 7.268801 -0.414897 1.216613 48 1 0 5.191314 0.813083 -2.340784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441146 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606250 4.266449 6.290062 0.000000 5 N 5.064252 3.476597 6.088342 2.960449 0.000000 6 N 2.560556 5.322819 8.700322 3.096339 4.793310 7 N 5.959196 4.617086 6.404829 2.831951 1.352905 8 N 7.145797 4.666852 5.975206 4.777036 2.188951 9 N 9.352721 12.792174 15.732400 9.468403 11.012881 10 C 3.850640 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367303 2.390661 3.829337 12 C 3.656294 2.929385 6.373152 2.405145 1.448424 13 C 5.007412 2.370958 4.132677 2.418573 2.855253 14 C 3.925562 4.156383 6.407270 2.810196 5.017722 15 C 1.747183 4.154113 7.831119 3.018337 4.303531 16 C 5.225520 1.354072 3.587092 3.732832 3.355524 17 C 6.241874 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237514 9.954121 4.363759 5.632695 19 C 6.530950 2.334156 2.342795 4.862820 4.386411 20 C 7.387511 4.108576 2.353183 4.131898 4.601751 21 C 5.927767 3.531198 5.813427 4.191328 1.341984 22 C 1.717087 5.994498 10.133613 5.113840 5.846546 23 C 7.486023 3.589340 1.339051 4.988947 4.895539 24 C 3.984184 7.608525 11.105655 5.143458 6.575815 25 C 7.091304 5.150881 6.302539 4.039185 2.087819 26 C 4.712210 8.711653 12.413314 6.524683 7.753841 27 C 4.967134 8.001371 11.024526 4.821944 6.575549 28 C 6.085796 9.976395 13.509502 7.435458 8.754292 29 C 6.286279 9.360147 12.239942 5.990085 7.726041 30 C 6.763712 10.269460 13.432743 7.207894 8.743575 31 C 8.195602 11.661068 14.692514 8.434396 9.979297 32 H 2.780063 2.385508 6.064980 3.302415 4.078473 33 H 3.339756 3.898904 7.421390 2.560745 2.075090 34 H 3.322117 2.307352 6.397363 3.349850 2.059537 35 H 4.385147 4.997584 6.963317 2.516117 5.191650 36 H 4.794231 3.979469 5.480739 3.095350 5.152742 37 H 3.836543 4.676228 7.098081 3.839075 5.928339 38 H 5.209734 4.580993 6.364575 0.972290 2.492700 39 H 6.446266 4.490478 4.494808 2.323298 3.870453 40 H 6.937744 2.571416 2.606653 5.834597 5.070313 41 H 8.340400 5.191427 2.595570 4.751840 5.414039 42 H 5.801117 3.097577 5.820386 4.844238 2.129021 43 H 2.454607 6.801176 11.090884 6.153113 6.660133 44 H 8.040613 6.154525 6.757734 4.641763 3.128502 45 H 4.447791 8.705713 12.659867 7.039016 8.048861 46 H 4.889546 7.363836 10.092873 3.864647 5.861441 47 H 6.789965 10.845345 14.507986 8.483655 9.690510 48 H 7.106668 9.822362 12.349218 6.127825 7.988395 6 7 8 9 10 6 N 0.000000 7 N 5.121812 0.000000 8 N 6.964971 2.256122 0.000000 9 N 7.608765 10.655499 12.722018 0.000000 10 C 3.195927 2.982549 4.421958 10.311345 0.000000 11 C 2.488347 4.473783 5.861445 10.036094 1.558918 12 C 3.528831 2.427909 3.602809 10.310092 1.548845 13 C 4.646943 3.363326 4.198159 11.761069 1.535929 14 C 3.029321 5.405039 6.924156 10.111804 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504942 4.192109 4.362494 12.865844 2.575323 17 C 5.470286 3.664816 4.528338 12.151155 2.546785 18 C 1.378549 6.013127 7.780653 6.865787 4.402713 19 C 6.837843 5.089864 4.836097 14.165629 3.864745 20 C 6.809661 4.652810 4.986143 13.508527 3.841014 21 C 6.030320 2.199810 1.321419 12.254506 3.531818 22 C 2.312847 6.490439 7.962310 7.771450 4.785394 23 C 7.377149 5.258675 5.110334 14.434663 4.329455 24 C 2.455484 6.715991 8.641009 5.390403 5.502315 25 C 6.431182 1.322215 1.354708 11.759669 4.084251 26 C 3.734872 7.945929 9.785779 4.831994 6.806067 27 C 2.833242 6.435727 8.537352 4.834921 5.525470 28 C 4.871060 8.785966 10.706656 3.509047 7.895129 29 C 4.216241 7.442462 9.574752 3.511966 6.817212 30 C 5.065679 8.563190 10.612065 2.595417 7.902028 31 C 6.467326 9.690519 11.755262 1.159536 9.222265 32 H 3.326909 4.964705 5.975086 10.935295 2.142043 33 H 2.936168 2.715478 4.201364 9.316554 2.161850 34 H 3.957978 3.303872 3.918313 10.946928 2.197092 35 H 2.795678 5.325166 7.103162 9.321134 2.823315 36 H 4.062469 5.509101 6.830694 11.069834 2.769258 37 H 3.273243 6.411137 7.882493 10.185864 3.500098 38 H 3.756152 2.001383 4.092848 9.610898 1.934247 39 H 5.236986 3.572336 4.858624 11.445095 2.706873 40 H 7.574281 5.905849 5.351404 15.008549 4.727035 41 H 7.550149 5.245226 5.600181 13.917824 4.710083 42 H 6.351562 3.227485 2.150390 12.850354 3.920030 43 H 3.354874 7.336281 8.706467 7.738175 5.801574 44 H 7.157109 2.100975 2.148626 11.960679 4.924214 45 H 4.091571 8.405196 10.096584 5.634337 7.117407 46 H 2.458066 5.626295 7.795117 5.655193 4.718242 47 H 5.835740 9.765857 11.626205 3.488179 8.885235 48 H 4.848433 7.527480 9.715820 3.493030 7.128419 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863941 4.489799 17 C 3.555960 3.645978 1.394717 3.616387 4.904883 18 C 3.670941 4.385947 5.882260 4.290345 2.217115 19 C 4.451206 4.387506 2.448527 4.884602 5.827834 20 C 4.733975 4.805458 2.437880 4.682197 6.159808 21 C 4.826381 2.529662 3.451426 6.031445 5.402817 22 C 3.915480 4.530429 6.172731 4.771732 2.436427 23 C 5.072798 5.079144 2.793636 5.204046 6.524030 24 C 4.935869 5.490870 7.009856 5.344593 3.583562 25 C 5.611927 3.472435 4.080328 6.529030 6.168005 26 C 6.158717 6.669438 8.315889 6.586321 4.723247 27 C 5.211497 5.672472 6.991386 5.420224 4.117481 28 C 7.349478 7.778501 9.410138 7.667376 5.971332 29 C 6.572349 6.939384 8.257699 6.687189 5.502445 30 C 7.529360 7.897875 9.386773 7.713448 6.299076 31 C 8.909713 9.220015 10.687371 9.026543 7.716495 32 H 1.094018 2.828862 2.627416 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173571 2.617414 34 H 2.742322 1.089220 2.867182 4.223691 3.050076 35 H 2.163913 4.176492 3.550951 1.090368 2.747184 36 H 2.171226 4.247189 2.714190 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726993 38 H 3.221839 2.417875 2.722723 3.769857 3.749317 39 H 3.734437 3.886456 2.127910 3.601465 4.925731 40 H 5.168282 5.065819 3.424042 5.673237 6.472392 41 H 5.612473 5.716067 3.422344 5.377188 7.015081 42 H 4.980529 2.865937 3.743283 6.268885 5.552630 43 H 4.951116 5.401034 7.171640 5.816147 3.496374 44 H 6.468723 4.455439 4.879422 7.253234 7.020773 45 H 6.341743 6.891252 8.599827 6.866363 4.849568 46 H 4.559773 5.025159 6.126391 4.693560 3.710011 47 H 8.288351 8.705802 10.403387 8.627835 6.867910 48 H 7.036807 7.339222 8.491996 7.036309 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621689 6.789943 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487642 4.161111 6.813693 4.212247 4.793779 22 C 6.644313 7.271888 1.367388 7.998523 8.540139 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888425 7.760679 1.475648 9.242655 9.133604 25 C 4.662734 4.193657 7.295974 5.277359 4.855285 26 C 9.112954 9.125327 2.510954 10.478903 10.492746 27 C 8.055409 7.514504 2.481610 9.363036 8.893296 28 C 10.298856 10.110877 3.780989 11.657803 11.491548 29 C 9.372039 8.678048 3.761301 10.661662 10.045533 30 C 10.417468 9.913668 4.270407 11.743420 11.291775 31 C 11.764017 11.132005 5.706262 13.075041 12.499810 32 H 2.754741 3.832056 4.311445 3.978486 4.800763 33 H 4.136268 4.474363 3.591162 5.461129 5.727016 34 H 2.925696 4.169654 4.659783 4.208704 5.169072 35 H 4.587815 3.832097 4.098130 5.611671 4.994783 36 H 3.412830 2.987127 5.353032 4.197488 3.843642 37 H 4.583986 4.616383 4.323889 5.549638 5.573302 38 H 4.000693 2.892917 4.896593 5.052338 4.206135 39 H 3.348493 1.083079 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383802 4.640783 7.060579 4.035261 5.154148 43 H 7.560149 8.308709 2.211072 8.903836 9.563799 44 H 5.548157 4.734376 8.026708 6.045170 5.287506 45 H 9.254172 9.528920 2.741254 10.620370 10.868866 46 H 7.274299 6.540504 2.666888 8.539905 7.911080 47 H 11.240567 11.147390 4.656993 12.607115 12.525797 48 H 9.695879 8.747332 4.628862 10.931733 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862499 0.000000 23 C 4.793709 8.833710 0.000000 24 C 7.811178 2.540008 9.774898 0.000000 25 C 2.087925 7.700470 5.339133 7.992469 0.000000 26 C 8.931685 3.037012 11.082745 1.399785 9.188719 27 C 7.878833 3.763279 9.707786 1.399728 7.698402 28 C 9.957219 4.417220 12.178448 2.421144 10.001352 29 C 9.021433 4.947070 10.936430 2.420534 8.646676 30 C 9.999482 5.212816 12.114630 2.794989 9.757151 31 C 11.228805 6.624938 13.385370 4.230869 10.833791 32 H 4.830907 4.224761 4.834282 5.692924 5.969448 33 H 3.244512 3.825842 6.113913 4.578378 3.881779 34 H 2.647959 4.482023 5.158035 5.913700 4.134851 35 H 6.334691 4.872577 5.753836 4.900585 6.506166 36 H 6.022774 5.793862 4.352254 6.403384 6.492633 37 H 6.910358 4.664218 5.962949 5.391195 7.550670 38 H 3.711067 5.643512 5.102304 5.563307 3.195960 39 H 4.619197 7.250468 3.371472 7.377847 4.220334 40 H 4.692911 8.503462 2.160548 9.962307 5.997880 41 H 5.606967 9.411278 2.142773 9.805366 5.342049 42 H 1.080417 6.904663 4.870584 8.178530 3.147411 43 H 7.598921 1.079762 9.802716 2.944436 8.502114 44 H 3.131663 8.541812 5.902466 8.587376 1.080221 45 H 9.148738 2.750420 11.338873 2.161119 9.630536 46 H 7.193458 4.020111 8.789912 2.144556 6.896642 47 H 10.856457 5.083089 13.175904 3.404638 10.961716 48 H 9.290725 5.885382 11.076355 3.404059 8.677756 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075136 7.516939 8.387213 33 H 5.718880 4.781701 6.787724 6.016435 6.916957 34 H 6.978592 6.316724 8.182731 7.624217 8.468818 35 H 6.199241 4.730662 7.145892 5.910384 7.024109 36 H 7.666255 6.397431 8.729709 7.633918 8.718040 37 H 6.498515 5.637222 7.608772 6.883641 7.779316 38 H 6.920267 5.145025 7.755574 6.216058 7.451790 39 H 8.770518 6.954156 9.648407 8.025149 9.319312 40 H 11.140760 10.190208 12.368409 11.516032 12.542558 41 H 11.187055 9.438276 12.113408 10.512163 11.808685 42 H 9.231429 8.412788 10.340158 9.614015 10.515566 43 H 2.935191 4.300481 4.264966 5.302324 5.289532 44 H 9.786360 8.143419 10.491179 8.971852 10.120328 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229767 3.324487 0.000000 34 H 9.832284 2.600314 1.779572 0.000000 35 H 8.272762 3.058828 4.255715 4.717504 0.000000 36 H 10.003926 2.497818 4.736511 4.539452 1.776682 37 H 9.097605 2.479705 4.891962 4.857301 1.774825 38 H 8.616296 4.034446 2.553443 3.474544 3.463090 39 H 10.468845 4.281075 4.507418 4.623639 3.497837 40 H 13.900828 4.514715 6.141011 4.682634 6.493131 41 H 12.953328 5.773584 6.576042 6.170921 5.545556 42 H 11.793763 4.750613 3.640972 2.545056 6.731801 43 H 6.630676 5.161704 4.657642 5.256102 5.930994 44 H 11.101042 6.907146 4.770756 5.186336 7.115283 45 H 4.585070 6.837370 5.980147 7.034223 6.637967 46 H 4.601957 5.569608 4.236578 5.782499 3.917380 47 H 2.672987 8.953390 7.704751 9.042235 8.149801 48 H 2.675109 8.045873 6.467044 8.129029 6.150898 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967246 4.805640 0.000000 39 H 3.106221 4.656191 2.418281 0.000000 40 H 5.015879 6.213979 6.027256 4.947688 0.000000 41 H 4.496409 6.265191 4.757436 2.498573 4.295687 42 H 6.249192 7.040892 4.525798 5.268858 4.283317 43 H 6.834162 5.632784 6.630867 8.308565 9.340951 44 H 7.179363 8.307598 3.721486 4.599624 6.795821 45 H 7.954342 6.668993 7.476449 9.284418 11.194589 46 H 5.593546 5.068732 4.187128 5.924871 9.419207 47 H 9.702686 8.500470 8.802329 10.710310 13.280698 48 H 7.897270 7.324923 6.270189 7.989284 11.843330 41 42 43 44 45 41 H 0.000000 42 H 6.057134 0.000000 43 H 10.454123 7.573261 0.000000 44 H 5.576986 4.162660 9.346183 0.000000 45 H 11.632315 9.326090 2.300789 10.309556 0.000000 46 H 8.412643 7.795590 4.762608 7.313059 4.292191 47 H 13.167649 11.193228 4.724827 11.460965 2.458078 48 H 10.446748 9.977175 6.318511 8.879791 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629478 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0777388864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0355553507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2595 192. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000102 -0.000001358 -0.000000883 2 9 0.000000050 -0.000000984 -0.000000399 3 9 -0.000000003 0.000000732 -0.000000386 4 8 -0.000000050 0.000000720 0.000000214 5 7 -0.000000188 -0.000000366 0.000001365 6 7 -0.000000175 -0.000000227 -0.000000677 7 7 0.000000167 0.000000148 0.000001540 8 7 -0.000000076 -0.000000553 0.000002146 9 7 -0.000000001 0.000000869 0.000000483 10 6 -0.000000013 0.000000081 -0.000000144 11 6 -0.000000036 -0.000000195 -0.000000830 12 6 -0.000000032 -0.000000580 0.000000494 13 6 -0.000000043 0.000000227 -0.000000006 14 6 0.000000003 0.000000497 -0.000001336 15 6 0.000000086 -0.000000524 -0.000000756 16 6 -0.000000022 -0.000000274 -0.000000505 17 6 0.000000046 0.000000978 0.000000030 18 6 -0.000000065 -0.000000559 -0.000000471 19 6 0.000000063 -0.000000157 -0.000000414 20 6 -0.000000052 0.000001139 -0.000000154 21 6 0.000000068 -0.000000692 0.000001378 22 6 -0.000000024 -0.000001402 -0.000000496 23 6 -0.000000049 0.000000533 -0.000000176 24 6 0.000000121 -0.000000274 -0.000000241 25 6 -0.000000054 0.000000359 0.000002113 26 6 0.000000201 -0.000000628 -0.000000325 27 6 0.000000004 0.000000461 -0.000000182 28 6 0.000000001 -0.000000231 -0.000000417 29 6 0.000000308 0.000000688 0.000000255 30 6 0.000000111 0.000000348 0.000000090 31 6 -0.000000376 0.000000567 0.000000500 32 1 0.000000025 -0.000000594 -0.000001022 33 1 0.000000033 -0.000000595 0.000000642 34 1 0.000000041 -0.000001062 0.000000298 35 1 -0.000000028 0.000000888 -0.000001105 36 1 0.000000006 0.000000716 -0.000001396 37 1 -0.000000002 0.000000305 -0.000001875 38 1 0.000000012 0.000000696 0.000000702 39 1 -0.000000027 0.000001410 0.000000068 40 1 0.000000034 -0.000000583 -0.000000569 41 1 -0.000000045 0.000001698 -0.000000079 42 1 0.000000062 -0.000001204 0.000001146 43 1 0.000000049 -0.000001757 -0.000000711 44 1 -0.000000007 0.000000656 0.000002473 45 1 -0.000000010 -0.000001150 -0.000000617 46 1 -0.000000082 0.000000672 0.000000027 47 1 -0.000000069 -0.000000623 -0.000000252 48 1 -0.000000063 0.000001187 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002473 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000099 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 64 85 88 160 DE= -4.23D-11 DEPred=-3.26D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00241 0.00280 0.00425 0.00468 0.00498 Eigenvalues --- 0.00625 0.01074 0.01195 0.01525 0.01625 Eigenvalues --- 0.01741 0.01833 0.01944 0.02002 0.02102 Eigenvalues --- 0.02149 0.02165 0.02174 0.02182 0.02192 Eigenvalues --- 0.02212 0.02213 0.02226 0.02244 0.02273 Eigenvalues --- 0.02280 0.02285 0.02353 0.02420 0.02470 Eigenvalues --- 0.02521 0.03046 0.03451 0.03911 0.04772 Eigenvalues --- 0.04911 0.05111 0.05365 0.05601 0.05688 Eigenvalues --- 0.05731 0.05834 0.06472 0.06773 0.07887 Eigenvalues --- 0.08120 0.08280 0.09178 0.09284 0.12243 Eigenvalues --- 0.13401 0.14180 0.15263 0.15662 0.15697 Eigenvalues --- 0.15910 0.15968 0.15980 0.15992 0.16005 Eigenvalues --- 0.16020 0.16043 0.16107 0.16542 0.16818 Eigenvalues --- 0.17585 0.19195 0.20477 0.21421 0.21916 Eigenvalues --- 0.22466 0.22733 0.22814 0.23457 0.23821 Eigenvalues --- 0.24183 0.24231 0.24540 0.24880 0.25246 Eigenvalues --- 0.25549 0.25898 0.26447 0.27083 0.27241 Eigenvalues --- 0.28326 0.28944 0.29774 0.31393 0.31441 Eigenvalues --- 0.32429 0.33078 0.33906 0.34144 0.34388 Eigenvalues --- 0.34530 0.34622 0.34816 0.34855 0.35284 Eigenvalues --- 0.35425 0.35484 0.35533 0.35560 0.35643 Eigenvalues --- 0.35676 0.35849 0.36114 0.36319 0.36544 Eigenvalues --- 0.37069 0.38639 0.41653 0.42417 0.42449 Eigenvalues --- 0.42998 0.43889 0.44154 0.45911 0.46267 Eigenvalues --- 0.46788 0.47028 0.47481 0.47697 0.47885 Eigenvalues --- 0.48739 0.49242 0.49822 0.50608 0.51532 Eigenvalues --- 0.52795 0.53497 0.55281 0.56235 0.61032 Eigenvalues --- 0.62989 0.65639 1.27522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.48330433D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33442 0.66558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 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-3.13864 -0.00000 -0.00000 0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.341907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719654 2.594777 2 9 0 -3.548513 -0.954872 1.778515 3 9 0 -6.994520 -0.945097 -1.383033 4 8 0 -0.814690 0.222619 -1.278005 5 7 0 -2.097979 2.014388 0.698606 6 7 0 1.549819 -1.063082 0.252815 7 7 0 -1.832705 2.723088 -0.422877 8 7 0 -3.638176 3.568431 0.633417 9 7 0 8.612173 1.019613 -1.665214 10 6 0 -1.509666 -0.228772 -0.144015 11 6 0 -0.881538 -1.592035 0.276930 12 6 0 -1.347356 0.810988 0.992415 13 6 0 -2.997372 -0.431833 -0.467396 14 6 0 -0.813216 -2.562880 -0.906243 15 6 0 0.483077 -1.423713 0.893569 16 6 0 -3.942581 -0.781222 0.494744 17 6 0 -3.470298 -0.266401 -1.769013 18 6 0 2.649747 -0.992336 1.080795 19 6 0 -5.287164 -0.959121 0.221157 20 6 0 -4.810806 -0.435672 -2.096720 21 6 0 -3.181696 2.524946 1.303427 22 6 0 2.404308 -1.311038 2.387676 23 6 0 -5.698468 -0.778922 -1.090301 24 6 0 3.943167 -0.575759 0.505412 25 6 0 -2.782887 3.642510 -0.414546 26 6 0 5.141588 -0.713950 1.215404 27 6 0 3.975179 -0.026277 -0.781556 28 6 0 6.343830 -0.303486 0.662326 29 6 0 5.172820 0.385576 -1.344663 30 6 0 6.363302 0.250344 -0.622624 31 6 0 7.607175 0.675766 -1.200163 32 1 0 -1.539502 -2.010867 1.044092 33 1 0 -0.290349 1.069791 1.080973 34 1 0 -1.705045 0.422714 1.945150 35 1 0 -0.146057 -2.170453 -1.674229 36 1 0 -1.805634 -2.709186 -1.339314 37 1 0 -0.434450 -3.531919 -0.572756 38 1 0 -0.993027 1.173813 -1.371676 39 1 0 -2.753554 -0.004750 -2.537699 40 1 0 -5.985370 -1.226465 1.003825 41 1 0 -5.166816 -0.304918 -3.111226 42 1 0 -3.589837 2.111609 2.214402 43 1 0 3.087506 -1.315978 3.223798 44 1 0 -2.853511 4.391713 -1.189520 45 1 0 5.144376 -1.157851 2.205030 46 1 0 3.046718 0.073276 -1.331502 47 1 0 7.268803 -0.414876 1.216624 48 1 0 5.191334 0.813014 -2.340814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606237 4.266449 6.290062 0.000000 5 N 5.064230 3.476601 6.088339 2.960449 0.000000 6 N 2.560556 5.322825 8.700325 3.096343 4.793327 7 N 5.959174 4.617089 6.404827 2.831951 1.352905 8 N 7.145775 4.666857 5.975202 4.777036 2.188951 9 N 9.352722 12.792191 15.732405 9.468415 11.012928 10 C 3.850629 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126259 6.367304 2.390661 3.829337 12 C 3.656273 2.929387 6.373151 2.405145 1.448424 13 C 5.007405 2.370958 4.132677 2.418573 2.855252 14 C 3.925572 4.156376 6.407267 2.810197 5.017722 15 C 1.747183 4.154113 7.831120 3.018334 4.303533 16 C 5.225516 1.354072 3.587092 3.732833 3.355525 17 C 6.241870 3.614563 3.609674 2.744537 3.629656 18 C 2.536185 6.237520 9.954123 4.363757 5.632705 19 C 6.530947 2.334156 2.342795 4.862820 4.386412 20 C 7.387509 4.108576 2.353183 4.131898 4.601746 21 C 5.927746 3.531203 5.813423 4.191327 1.341984 22 C 1.717087 5.994498 10.133613 5.113831 5.846538 23 C 7.486021 3.589340 1.339051 4.988948 4.895537 24 C 3.984185 7.608535 11.105658 5.143461 6.575838 25 C 7.091282 5.150886 6.302536 4.039186 2.087819 26 C 4.712210 8.711659 12.413316 6.524684 7.753853 27 C 4.967134 8.001387 11.024532 4.821956 6.575594 28 C 6.085796 9.976404 13.509506 7.435461 8.754314 29 C 6.286280 9.360166 12.239948 5.990098 7.726092 30 C 6.763713 10.269474 13.432748 7.207903 8.743614 31 C 8.195602 11.661084 14.692519 8.434406 9.979341 32 H 2.780065 2.385504 6.064983 3.302415 4.078472 33 H 3.339730 3.898905 7.421389 2.560745 2.075090 34 H 3.322098 2.307354 6.397362 3.349850 2.059537 35 H 4.385154 4.997578 6.963314 2.516119 5.191651 36 H 4.794240 3.979460 5.480735 3.095352 5.152740 37 H 3.836561 4.676220 7.098079 3.839077 5.928339 38 H 5.209717 4.580995 6.364576 0.972290 2.492700 39 H 6.446261 4.490478 4.494808 2.323299 3.870447 40 H 6.937742 2.571416 2.606653 5.834597 5.070315 41 H 8.340398 5.191427 2.595570 4.751841 5.414033 42 H 5.801098 3.097582 5.820382 4.844237 2.129021 43 H 2.454607 6.801176 11.090884 6.153101 6.660120 44 H 8.040590 6.154529 6.757731 4.641763 3.128502 45 H 4.447790 8.705714 12.659868 7.039013 8.048859 46 H 4.889547 7.363856 10.092879 3.864665 5.861499 47 H 6.789964 10.845351 14.507988 8.483657 9.690525 48 H 7.106669 9.822384 12.349224 6.127843 7.988459 6 7 8 9 10 6 N 0.000000 7 N 5.121828 0.000000 8 N 6.964989 2.256122 0.000000 9 N 7.608765 10.655549 12.722077 0.000000 10 C 3.195935 2.982549 4.421957 10.311360 0.000000 11 C 2.488347 4.473783 5.861446 10.036094 1.558918 12 C 3.528848 2.427909 3.602809 10.310128 1.548845 13 C 4.646948 3.363326 4.198158 11.761080 1.535929 14 C 3.029313 5.405040 6.924155 10.111787 2.552272 15 C 1.295592 4.928674 6.478727 8.865631 2.544698 16 C 5.504947 4.192111 4.362496 12.865857 2.575323 17 C 5.470289 3.664811 4.528332 12.151161 2.546785 18 C 1.378549 6.013134 7.780664 6.865787 4.402716 19 C 6.837847 5.089865 4.836098 14.165640 3.864744 20 C 6.809664 4.652806 4.986135 13.508532 3.841014 21 C 6.030338 2.199810 1.321419 12.254559 3.531818 22 C 2.312847 6.490428 7.962302 7.771451 4.785389 23 C 7.377152 5.258674 5.110330 14.434670 4.329455 24 C 2.455485 6.716012 8.641034 5.390403 5.502322 25 C 6.431199 1.322215 1.354708 11.759726 4.084251 26 C 3.734873 7.945940 9.785793 4.831993 6.806071 27 C 2.833242 6.435773 8.537403 4.834920 5.525485 28 C 4.871060 8.785986 10.706682 3.509047 7.895136 29 C 4.216241 7.442516 9.574812 3.511966 6.817228 30 C 5.065679 8.563230 10.612112 2.595417 7.902041 31 C 6.467325 9.690564 11.755315 1.159536 9.222279 32 H 3.326909 4.964705 5.975086 10.935294 2.142043 33 H 2.936190 2.715478 4.201364 9.316596 2.161851 34 H 3.957996 3.303872 3.918313 10.946964 2.197093 35 H 2.795669 5.325168 7.103163 9.321115 2.823316 36 H 4.062462 5.509101 6.830692 11.069817 2.769258 37 H 3.273231 6.411138 7.882492 10.185838 3.500098 38 H 3.756160 2.001383 4.092849 9.610922 1.934247 39 H 5.236989 3.572329 4.858616 11.445100 2.706874 40 H 7.574285 5.905851 5.351406 15.008561 4.727035 41 H 7.550151 5.245220 5.600171 13.917826 4.710083 42 H 6.351579 3.227485 2.150390 12.850406 3.920029 43 H 3.354874 7.336265 8.706454 7.738176 5.801567 44 H 7.157125 2.100975 2.148626 11.960738 4.924214 45 H 4.091572 8.405192 10.096581 5.634336 7.117407 46 H 2.458064 5.626355 7.795180 5.655193 4.718262 47 H 5.835741 9.765871 11.626223 3.488179 8.885240 48 H 4.848431 7.527549 9.715896 3.493030 7.128440 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082934 0.000000 15 C 1.506900 2.890353 3.866467 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863936 4.489800 17 C 3.555962 3.645976 1.394717 3.616389 4.904884 18 C 3.670941 4.385957 5.882262 4.290342 2.217115 19 C 4.451205 4.387506 2.448527 4.884597 5.827835 20 C 4.733977 4.805456 2.437880 4.682198 6.159809 21 C 4.826381 2.529661 3.451425 6.031444 5.402819 22 C 3.915481 4.530422 6.172728 4.771736 2.436427 23 C 5.072799 5.079143 2.793636 5.204044 6.524031 24 C 4.935869 5.490890 7.009861 5.344586 3.583562 25 C 5.611927 3.472435 4.080328 6.529030 6.168006 26 C 6.158718 6.669449 8.315893 6.586320 4.723248 27 C 5.211495 5.672509 6.991397 5.420205 4.117481 28 C 7.349478 7.778519 9.410144 7.667371 5.971333 29 C 6.572348 6.939424 8.257711 6.687169 5.502445 30 C 7.529360 7.897906 9.386782 7.713435 6.299076 31 C 8.909712 9.220049 10.687382 9.026527 7.716495 32 H 1.094018 2.828861 2.627418 2.153141 2.111453 33 H 2.842764 1.091827 3.461257 4.173573 2.617416 34 H 2.742323 1.089221 2.867182 4.223691 3.050080 35 H 2.163913 4.176494 3.550950 1.090368 2.747184 36 H 2.171226 4.247188 2.714188 1.092635 3.446216 37 H 2.164487 4.705741 4.023705 1.092572 2.726994 38 H 3.221839 2.417875 2.722723 3.769858 3.749314 39 H 3.734441 3.886454 2.127910 3.601470 4.925732 40 H 5.168281 5.065819 3.424042 5.673230 6.472393 41 H 5.612475 5.716065 3.422344 5.377191 7.015082 42 H 4.980529 2.865937 3.743281 6.268883 5.552633 43 H 4.951116 5.401024 7.171636 5.816153 3.496374 44 H 6.468724 4.455439 4.879422 7.253234 7.020773 45 H 6.341745 6.891251 8.599827 6.866369 4.849570 46 H 4.559771 5.025206 6.126405 4.693533 3.710010 47 H 8.288352 8.705814 10.403391 8.627833 6.867911 48 H 7.036805 7.339271 8.492011 7.036283 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621693 6.789944 0.000000 19 C 1.383619 2.782380 7.983397 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487644 4.161106 6.813705 4.212247 4.793773 22 C 6.644313 7.271885 1.367388 7.998523 8.540137 23 C 2.365483 2.384967 8.628551 1.386205 1.385151 24 C 7.888432 7.760682 1.475648 9.242661 9.133607 25 C 4.662736 4.193651 7.295982 5.277361 4.855279 26 C 9.112958 9.125329 2.510954 10.478907 10.492748 27 C 8.055421 7.514510 2.481610 9.363046 8.893301 28 C 10.298863 10.110880 3.780989 11.657809 11.491550 29 C 9.372053 8.678055 3.761301 10.661673 10.045538 30 C 10.417479 9.913674 4.270407 11.743429 11.291779 31 C 11.764029 11.132011 5.706262 13.075052 12.499814 32 H 2.754741 3.832061 4.311445 3.978487 4.800768 33 H 4.136268 4.474361 3.591174 5.461129 5.727014 34 H 2.925697 4.169652 4.659795 4.208704 5.169070 35 H 4.587811 3.832098 4.098126 5.611666 4.994783 36 H 3.412823 2.987129 5.353029 4.197481 3.843643 37 H 4.583980 4.616385 4.323885 5.549632 5.573303 38 H 4.000694 2.892916 4.896593 5.052340 4.206135 39 H 3.348493 1.083079 6.577574 3.865397 2.147660 40 H 2.151835 3.864704 8.638634 1.082374 3.408568 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383803 4.640778 7.060592 4.035260 5.154142 43 H 7.560147 8.308705 2.211072 8.903836 9.563796 44 H 5.548159 4.734371 8.026716 6.045172 5.287500 45 H 9.254173 9.528920 2.741254 10.620371 10.868866 46 H 7.274314 6.540512 2.666888 8.539917 7.911086 47 H 11.240572 11.147392 4.656993 12.607119 12.525799 48 H 9.695896 8.747341 4.628862 10.931747 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862493 0.000000 23 C 4.793706 8.833710 0.000000 24 C 7.811203 2.540009 9.774902 0.000000 25 C 2.087925 7.700459 5.339131 7.992492 0.000000 26 C 8.931699 3.037012 11.082748 1.399785 9.188731 27 C 7.878880 3.763280 9.707793 1.399728 7.698451 28 C 9.957244 4.417220 12.178452 2.421144 10.001375 29 C 9.021487 4.947071 10.936437 2.420534 8.646734 30 C 9.999524 5.212817 12.114636 2.794989 9.757195 31 C 11.228854 6.624938 13.385377 4.230869 10.833842 32 H 4.830906 4.224762 4.834285 5.692923 5.969447 33 H 3.244511 3.825832 6.113912 4.578402 3.881779 34 H 2.647959 4.482020 5.158033 5.913721 4.134851 35 H 6.334692 4.872579 5.753834 4.900575 6.506168 36 H 6.022771 5.793866 4.352250 6.403377 6.492631 37 H 6.910357 4.664226 5.962947 5.391183 7.550670 38 H 3.711067 5.643500 5.102305 5.563315 3.195961 39 H 4.619190 7.250465 3.371472 7.377849 4.220325 40 H 4.692913 8.503463 2.160548 9.962314 5.997883 41 H 5.606960 9.411276 2.142773 9.805367 5.342040 42 H 1.080417 6.904659 4.870580 8.178555 3.147410 43 H 7.598910 1.079762 9.802715 2.944437 8.502098 44 H 3.131663 8.541800 5.902464 8.587398 1.080221 45 H 9.148736 2.750419 11.338874 2.161119 9.630532 46 H 7.193517 4.020112 8.789920 2.144556 6.896705 47 H 10.856474 5.083088 13.175907 3.404638 10.961732 48 H 9.290794 5.885383 11.076364 3.404059 8.677831 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138672 8.075136 7.516938 8.387212 33 H 5.718893 4.781747 6.787745 6.016484 6.916994 34 H 6.978604 6.316760 8.182750 7.624256 8.468849 35 H 6.199239 4.730638 7.145886 5.910360 7.024093 36 H 7.666254 6.397413 8.729703 7.633898 8.718026 37 H 6.498512 5.637193 7.608763 6.883610 7.779295 38 H 6.920269 5.145049 7.755582 6.216086 7.451809 39 H 8.770519 6.954160 9.648409 8.025154 9.319316 40 H 11.140765 10.190219 12.368415 11.516045 12.542568 41 H 11.187056 9.438277 12.113409 10.512165 11.808687 42 H 9.231445 8.412835 10.340183 9.614068 10.515608 43 H 2.935190 4.300483 4.264965 5.302326 5.289534 44 H 9.786371 8.143468 10.491202 8.971911 10.120373 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229806 3.324485 0.000000 34 H 9.832318 2.600312 1.779572 0.000000 35 H 8.272744 3.058828 4.255719 4.717506 0.000000 36 H 10.003911 2.497819 4.736512 4.539451 1.776682 37 H 9.097581 2.479705 4.891964 4.857301 1.774825 38 H 8.616318 4.034446 2.553442 3.474544 3.463093 39 H 10.468849 4.281081 4.507417 4.623637 3.497841 40 H 13.900839 4.514715 6.141011 4.682634 6.493125 41 H 12.953329 5.773590 6.576039 6.170919 5.545557 42 H 11.793811 4.750612 3.640971 2.545055 6.731800 43 H 6.630678 5.161705 4.657628 5.256096 5.930998 44 H 11.101095 6.907146 4.770755 5.186336 7.115284 45 H 4.585070 6.837371 5.980144 7.034223 6.637974 46 H 4.601957 5.569606 4.236637 5.782544 3.917345 47 H 2.672986 8.953390 7.704765 9.042249 8.149799 48 H 2.675109 8.045872 6.467102 8.129076 6.150866 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967248 4.805642 0.000000 39 H 3.106228 4.656197 2.418279 0.000000 40 H 5.015870 6.213971 6.027257 4.947688 0.000000 41 H 4.496412 6.265194 4.757435 2.498573 4.295687 42 H 6.249188 7.040890 4.525798 5.268852 4.283319 43 H 6.834167 5.632796 6.630852 8.308559 9.340952 44 H 7.179362 8.307598 3.721486 4.599615 6.795824 45 H 7.954348 6.669002 7.476443 9.284418 11.194591 46 H 5.593521 5.068694 4.187163 5.924876 9.419220 47 H 9.702684 8.500466 8.802333 10.710312 13.280703 48 H 7.897244 7.324884 6.270226 7.989290 11.843345 41 42 43 44 45 41 H 0.000000 42 H 6.057126 0.000000 43 H 10.454120 7.573253 0.000000 44 H 5.576977 4.162660 9.346165 0.000000 45 H 11.632315 9.326090 2.300784 10.309550 0.000000 46 H 8.412644 7.795647 4.762610 7.313122 4.292191 47 H 13.167649 11.193246 4.724825 11.460980 2.458078 48 H 10.446750 9.977240 6.318514 8.879870 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832809 0.0629475 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0773046175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0351210845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3031 1919. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1990 882. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000020 -0.000001477 -0.000000884 2 9 0.000000024 -0.000000992 -0.000000421 3 9 -0.000000029 0.000000740 -0.000000366 4 8 -0.000000035 0.000000665 0.000000169 5 7 0.000000121 -0.000000336 0.000001035 6 7 0.000000045 -0.000000107 -0.000000477 7 7 -0.000000126 0.000000220 0.000001550 8 7 -0.000000014 -0.000000263 0.000001985 9 7 -0.000000003 0.000000947 0.000000505 10 6 0.000000002 0.000000042 -0.000000016 11 6 0.000000028 -0.000000166 -0.000000786 12 6 -0.000000007 -0.000000540 0.000000502 13 6 0.000000034 0.000000265 -0.000000202 14 6 -0.000000000 0.000000480 -0.000001330 15 6 0.000000009 -0.000000509 -0.000000750 16 6 0.000000042 -0.000000290 -0.000000238 17 6 -0.000000067 0.000000935 -0.000000099 18 6 0.000000053 -0.000000582 -0.000000528 19 6 -0.000000067 -0.000000132 -0.000000415 20 6 -0.000000006 0.000001122 -0.000000104 21 6 -0.000000028 -0.000000752 0.000001573 22 6 0.000000072 -0.000001316 -0.000000786 23 6 0.000000024 0.000000594 -0.000000360 24 6 -0.000000076 -0.000000285 -0.000000344 25 6 0.000000095 0.000000102 0.000002112 26 6 -0.000000062 -0.000000724 -0.000000426 27 6 -0.000000022 0.000000408 0.000000074 28 6 0.000000034 -0.000000407 -0.000000134 29 6 -0.000000115 0.000000765 0.000000201 30 6 0.000000009 0.000000359 0.000000110 31 6 0.000000026 0.000000645 0.000000303 32 1 0.000000004 -0.000000594 -0.000001026 33 1 0.000000014 -0.000000606 0.000000645 34 1 0.000000021 -0.000001089 0.000000331 35 1 -0.000000018 0.000000904 -0.000001130 36 1 -0.000000017 0.000000716 -0.000001401 37 1 -0.000000001 0.000000302 -0.000001869 38 1 -0.000000027 0.000000768 0.000000703 39 1 -0.000000022 0.000001353 0.000000100 40 1 0.000000008 -0.000000559 -0.000000519 41 1 -0.000000029 0.000001668 -0.000000023 42 1 0.000000002 -0.000001238 0.000001323 43 1 0.000000037 -0.000001784 -0.000000690 44 1 -0.000000029 0.000000621 0.000002510 45 1 0.000000048 -0.000001228 -0.000000655 46 1 0.000000016 0.000000733 0.000000072 47 1 0.000000035 -0.000000686 -0.000000261 48 1 -0.000000024 0.000001309 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002510 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000055 Search for a local minimum. Step number 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 64 83 85 88 161 DE= 2.73D-12 DEPred=-4.34D-11 R=-6.28D-02 Trust test=-6.28D-02 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00231 0.00269 0.00370 0.00461 0.00479 Eigenvalues --- 0.00623 0.01080 0.01223 0.01524 0.01623 Eigenvalues --- 0.01744 0.01834 0.01942 0.02004 0.02102 Eigenvalues --- 0.02149 0.02165 0.02175 0.02182 0.02190 Eigenvalues --- 0.02212 0.02215 0.02222 0.02244 0.02273 Eigenvalues --- 0.02280 0.02284 0.02354 0.02404 0.02476 Eigenvalues --- 0.02521 0.03047 0.03474 0.03908 0.04758 Eigenvalues --- 0.04902 0.05098 0.05335 0.05602 0.05688 Eigenvalues --- 0.05700 0.05834 0.06481 0.06754 0.07951 Eigenvalues --- 0.08074 0.08278 0.09200 0.09279 0.12240 Eigenvalues --- 0.13436 0.14283 0.15271 0.15647 0.15691 Eigenvalues --- 0.15913 0.15969 0.15981 0.15992 0.16005 Eigenvalues --- 0.16020 0.16049 0.16105 0.16563 0.16827 Eigenvalues --- 0.17581 0.19252 0.20485 0.21337 0.21918 Eigenvalues --- 0.22452 0.22711 0.22824 0.23458 0.23830 Eigenvalues --- 0.24170 0.24243 0.24545 0.24884 0.25265 Eigenvalues --- 0.25542 0.25903 0.26443 0.27094 0.27343 Eigenvalues --- 0.28382 0.29096 0.29793 0.31389 0.31456 Eigenvalues --- 0.32510 0.33106 0.33843 0.34061 0.34367 Eigenvalues --- 0.34521 0.34617 0.34841 0.34870 0.35293 Eigenvalues --- 0.35427 0.35481 0.35533 0.35557 0.35643 Eigenvalues --- 0.35684 0.35841 0.36101 0.36324 0.36743 Eigenvalues --- 0.37206 0.38710 0.41640 0.42297 0.42426 Eigenvalues --- 0.43026 0.43831 0.44163 0.45971 0.46264 Eigenvalues --- 0.46786 0.47126 0.47465 0.47784 0.47902 Eigenvalues --- 0.48793 0.49449 0.49895 0.50671 0.51622 Eigenvalues --- 0.52784 0.53534 0.55248 0.56338 0.61059 Eigenvalues --- 0.62954 0.65199 1.27528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.66963494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62312 0.37688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 -0.00000 0.00000 -0.00000 1.87700 A3 2.09642 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 -0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 0.00000 2.03105 A30 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07105 0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 -0.00000 -0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 -0.00000 -0.00000 1.92930 A55 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D116 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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 0.000011 0.000004 NO Predicted change in Energy=-9.887155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719675 2.594773 2 9 0 -3.548511 -0.954863 1.778519 3 9 0 -6.994523 -0.945089 -1.383023 4 8 0 -0.814690 0.222610 -1.278011 5 7 0 -2.097970 2.014388 0.698599 6 7 0 1.549816 -1.063084 0.252816 7 7 0 -1.832696 2.723085 -0.422886 8 7 0 -3.638162 3.568435 0.633409 9 7 0 8.612165 1.019638 -1.665205 10 6 0 -1.509665 -0.228776 -0.144018 11 6 0 -0.881540 -1.592039 0.276929 12 6 0 -1.347349 0.810986 0.992409 13 6 0 -2.997372 -0.431834 -0.467395 14 6 0 -0.813220 -2.562887 -0.906241 15 6 0 0.483075 -1.423720 0.893568 16 6 0 -3.942581 -0.781216 0.494748 17 6 0 -3.470300 -0.266406 -1.769012 18 6 0 2.649745 -0.992343 1.080795 19 6 0 -5.287164 -0.959112 0.221164 20 6 0 -4.810809 -0.435674 -2.096716 21 6 0 -3.181684 2.524951 1.303421 22 6 0 2.404308 -1.311057 2.387673 23 6 0 -5.698470 -0.778917 -1.090294 24 6 0 3.943164 -0.575760 0.505413 25 6 0 -2.782874 3.642510 -0.414555 26 6 0 5.141586 -0.713953 1.215403 27 6 0 3.975173 -0.026268 -0.781550 28 6 0 6.343827 -0.303483 0.662327 29 6 0 5.172814 0.385591 -1.344656 30 6 0 6.363296 0.250357 -0.622619 31 6 0 7.607167 0.675786 -1.200156 32 1 0 -1.539505 -2.010869 1.044092 33 1 0 -0.290341 1.069786 1.080964 34 1 0 -1.705038 0.422715 1.945145 35 1 0 -0.146061 -2.170463 -1.674229 36 1 0 -1.805639 -2.709192 -1.339312 37 1 0 -0.434456 -3.531926 -0.572752 38 1 0 -0.993025 1.173804 -1.371684 39 1 0 -2.753556 -0.004760 -2.537700 40 1 0 -5.985370 -1.226451 1.003834 41 1 0 -5.166820 -0.304923 -3.111223 42 1 0 -3.589825 2.111617 2.214397 43 1 0 3.087508 -1.316003 3.223795 44 1 0 -2.853498 4.391710 -1.189532 45 1 0 5.144376 -1.157861 2.205026 46 1 0 3.046712 0.073286 -1.331496 47 1 0 7.268800 -0.414875 1.216623 48 1 0 5.191326 0.813037 -2.340804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606244 4.266449 6.290062 0.000000 5 N 5.064242 3.476599 6.088340 2.960449 0.000000 6 N 2.560556 5.322821 8.700324 3.096341 4.793318 7 N 5.959186 4.617088 6.404828 2.831951 1.352905 8 N 7.145787 4.666855 5.975204 4.777035 2.188951 9 N 9.352722 12.792182 15.732402 9.468409 11.012905 10 C 3.850635 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367303 2.390661 3.829337 12 C 3.656284 2.929386 6.373151 2.405145 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855252 14 C 3.925566 4.156380 6.407269 2.810197 5.017722 15 C 1.747183 4.154113 7.831119 3.018336 4.303532 16 C 5.225518 1.354072 3.587092 3.732832 3.355524 17 C 6.241872 3.614563 3.609674 2.744536 3.629658 18 C 2.536185 6.237516 9.954122 4.363759 5.632700 19 C 6.530948 2.334156 2.342795 4.862820 4.386412 20 C 7.387510 4.108576 2.353183 4.131898 4.601748 21 C 5.927758 3.531201 5.813424 4.191327 1.341984 22 C 1.717087 5.994497 10.133613 5.113836 5.846542 23 C 7.486022 3.589340 1.339051 4.988947 4.895538 24 C 3.984185 7.608529 11.105656 5.143460 6.575826 25 C 7.091294 5.150884 6.302538 4.039186 2.087819 26 C 4.712210 8.711654 12.413315 6.524683 7.753844 27 C 4.967134 8.001379 11.024529 4.821951 6.575575 28 C 6.085796 9.976399 13.509504 7.435459 8.754300 29 C 6.286280 9.360157 12.239946 5.990093 7.726070 30 C 6.763713 10.269467 13.432745 7.207899 8.743595 31 C 8.195602 11.661075 14.692516 8.434401 9.979319 32 H 2.780064 2.385505 6.064981 3.302415 4.078472 33 H 3.339744 3.898905 7.421389 2.560745 2.075090 34 H 3.322108 2.307353 6.397363 3.349850 2.059537 35 H 4.385150 4.997581 6.963316 2.516118 5.191650 36 H 4.794235 3.979465 5.480738 3.095351 5.152741 37 H 3.836551 4.676224 7.098080 3.839076 5.928339 38 H 5.209726 4.580994 6.364575 0.972290 2.492701 39 H 6.446264 4.490478 4.494808 2.323298 3.870449 40 H 6.937743 2.571416 2.606653 5.834597 5.070314 41 H 8.340399 5.191427 2.595570 4.751840 5.414036 42 H 5.801109 3.097579 5.820383 4.844237 2.129021 43 H 2.454607 6.801176 11.090884 6.153108 6.660127 44 H 8.040602 6.154528 6.757733 4.641763 3.128502 45 H 4.447791 8.705711 12.659868 7.039014 8.048855 46 H 4.889547 7.363847 10.092876 3.864659 5.861477 47 H 6.789965 10.845346 14.507987 8.483655 9.690513 48 H 7.106669 9.822374 12.349221 6.127835 7.988432 6 7 8 9 10 6 N 0.000000 7 N 5.121819 0.000000 8 N 6.964980 2.256122 0.000000 9 N 7.608764 10.655524 12.722048 0.000000 10 C 3.195931 2.982549 4.421957 10.311352 0.000000 11 C 2.488347 4.473783 5.861445 10.036093 1.558918 12 C 3.528839 2.427909 3.602809 10.310110 1.548845 13 C 4.646946 3.363326 4.198159 11.761074 1.535929 14 C 3.029318 5.405040 6.924155 10.111795 2.552272 15 C 1.295592 4.928675 6.478726 8.865631 2.544698 16 C 5.504944 4.192111 4.362495 12.865850 2.575323 17 C 5.470288 3.664814 4.528334 12.151158 2.546785 18 C 1.378549 6.013131 7.780658 6.865787 4.402715 19 C 6.837845 5.089866 4.836098 14.165634 3.864744 20 C 6.809663 4.652808 4.986138 13.508529 3.841014 21 C 6.030328 2.199810 1.321419 12.254533 3.531818 22 C 2.312847 6.490434 7.962307 7.771451 4.785392 23 C 7.377151 5.258675 5.110332 14.434666 4.329455 24 C 2.455485 6.716001 8.641021 5.390403 5.502318 25 C 6.431190 1.322215 1.354708 11.759698 4.084251 26 C 3.734873 7.945931 9.785783 4.831993 6.806068 27 C 2.833241 6.435754 8.537382 4.834920 5.525478 28 C 4.871060 8.785973 10.706666 3.509047 7.895132 29 C 4.216240 7.442492 9.574786 3.511966 6.817221 30 C 5.065679 8.563210 10.612089 2.595417 7.902035 31 C 6.467325 9.690541 11.755289 1.159536 9.222272 32 H 3.326909 4.964706 5.975086 10.935294 2.142043 33 H 2.936179 2.715478 4.201364 9.316575 2.161851 34 H 3.957986 3.303872 3.918313 10.946945 2.197092 35 H 2.795674 5.325167 7.103162 9.321124 2.823315 36 H 4.062466 5.509101 6.830693 11.069825 2.769258 37 H 3.273237 6.411138 7.882493 10.185849 3.500098 38 H 3.756156 2.001383 4.092848 9.610910 1.934247 39 H 5.236988 3.572332 4.858619 11.445097 2.706873 40 H 7.574283 5.905851 5.351405 15.008555 4.727035 41 H 7.550150 5.245223 5.600175 13.917825 4.710083 42 H 6.351570 3.227485 2.150390 12.850381 3.920029 43 H 3.354874 7.336274 8.706462 7.738176 5.801571 44 H 7.157117 2.100975 2.148626 11.960709 4.924214 45 H 4.091573 8.405188 10.096576 5.634336 7.117406 46 H 2.458064 5.626333 7.795156 5.655193 4.718254 47 H 5.835741 9.765859 11.626209 3.488179 8.885236 48 H 4.848431 7.527521 9.715864 3.493030 7.128431 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082935 0.000000 15 C 1.506900 2.890352 3.866467 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863938 4.489799 17 C 3.555961 3.645976 1.394717 3.616389 4.904884 18 C 3.670941 4.385952 5.882261 4.290344 2.217115 19 C 4.451206 4.387506 2.448527 4.884599 5.827834 20 C 4.733976 4.805457 2.437880 4.682198 6.159809 21 C 4.826381 2.529662 3.451425 6.031444 5.402818 22 C 3.915480 4.530426 6.172730 4.771733 2.436427 23 C 5.072798 5.079144 2.793636 5.204045 6.524031 24 C 4.935869 5.490880 7.009858 5.344589 3.583562 25 C 5.611927 3.472435 4.080328 6.529030 6.168006 26 C 6.158718 6.669441 8.315891 6.586323 4.723248 27 C 5.211495 5.672493 6.991392 5.420212 4.117480 28 C 7.349479 7.778508 9.410140 7.667375 5.971333 29 C 6.572348 6.939406 8.257706 6.687177 5.502445 30 C 7.529360 7.897891 9.386778 7.713441 6.299076 31 C 8.909712 9.220032 10.687376 9.026534 7.716495 32 H 1.094018 2.828862 2.627417 2.153141 2.111453 33 H 2.842764 1.091827 3.461257 4.173572 2.617415 34 H 2.742322 1.089221 2.867182 4.223691 3.050078 35 H 2.163913 4.176493 3.550951 1.090368 2.747184 36 H 2.171226 4.247188 2.714190 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726993 38 H 3.221839 2.417875 2.722723 3.769857 3.749316 39 H 3.734440 3.886455 2.127910 3.601468 4.925732 40 H 5.168281 5.065819 3.424042 5.673234 6.472392 41 H 5.612474 5.716066 3.422344 5.377190 7.015082 42 H 4.980528 2.865937 3.743281 6.268884 5.552631 43 H 4.951116 5.401030 7.171639 5.816150 3.496374 44 H 6.468724 4.455439 4.879422 7.253234 7.020773 45 H 6.341745 6.891248 8.599826 6.866370 4.849570 46 H 4.559770 5.025187 6.126399 4.693541 3.710010 47 H 8.288352 8.705805 10.403389 8.627837 6.867911 48 H 7.036804 7.339250 8.492004 7.036292 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621691 6.789944 0.000000 19 C 1.383619 2.782380 7.983396 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161108 6.813699 4.212246 4.793775 22 C 6.644313 7.271887 1.367388 7.998523 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888428 7.760680 1.475648 9.242658 9.133606 25 C 4.662735 4.193653 7.295978 5.277360 4.855282 26 C 9.112955 9.125328 2.510954 10.478905 10.492747 27 C 8.055415 7.514507 2.481610 9.363041 8.893299 28 C 10.298859 10.110879 3.780989 11.657806 11.491549 29 C 9.372047 8.678052 3.761301 10.661668 10.045536 30 C 10.417473 9.913671 4.270408 11.743425 11.291778 31 C 11.764023 11.132008 5.706262 13.075046 12.499812 32 H 2.754741 3.832059 4.311445 3.978486 4.800765 33 H 4.136268 4.474362 3.591168 5.461129 5.727015 34 H 2.925697 4.169653 4.659789 4.208704 5.169071 35 H 4.587813 3.832098 4.098129 5.611669 4.994783 36 H 3.412826 2.987129 5.353031 4.197485 3.843643 37 H 4.583983 4.616385 4.323886 5.549635 5.573304 38 H 4.000694 2.892917 4.896593 5.052339 4.206135 39 H 3.348493 1.083079 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638632 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383802 4.640779 7.060585 4.035260 5.154144 43 H 7.560148 8.308707 2.211073 8.903836 9.563798 44 H 5.548159 4.734373 8.026712 6.045172 5.287503 45 H 9.254172 9.528920 2.741254 10.620369 10.868867 46 H 7.274308 6.540509 2.666888 8.539912 7.911084 47 H 11.240568 11.147391 4.656993 12.607116 12.525798 48 H 9.695888 8.747337 4.628862 10.931740 10.082736 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793707 8.833710 0.000000 24 C 7.811190 2.540009 9.774900 0.000000 25 C 2.087925 7.700465 5.339133 7.992480 0.000000 26 C 8.931689 3.037012 11.082747 1.399785 9.188721 27 C 7.878860 3.763280 9.707790 1.399728 7.698430 28 C 9.957229 4.417220 12.178449 2.421144 10.001360 29 C 9.021463 4.947071 10.936434 2.420534 8.646709 30 C 9.999503 5.212817 12.114633 2.794989 9.757173 31 C 11.228830 6.624938 13.385373 4.230869 10.833816 32 H 4.830907 4.224761 4.834284 5.692923 5.969448 33 H 3.244512 3.825838 6.113913 4.578389 3.881779 34 H 2.647959 4.482022 5.158034 5.913710 4.134851 35 H 6.334691 4.872578 5.753835 4.900580 6.506167 36 H 6.022772 5.793863 4.352253 6.403381 6.492633 37 H 6.910358 4.664221 5.962948 5.391189 7.550670 38 H 3.711067 5.643507 5.102305 5.563311 3.195961 39 H 4.619192 7.250467 3.371472 7.377848 4.220329 40 H 4.692912 8.503462 2.160548 9.962310 5.997882 41 H 5.606962 9.411277 2.142773 9.805367 5.342044 42 H 1.080417 6.904661 4.870581 8.178542 3.147410 43 H 7.598916 1.079762 9.802715 2.944437 8.502107 44 H 3.131663 8.541807 5.902466 8.587387 1.080221 45 H 9.148731 2.750419 11.338873 2.161119 9.630528 46 H 7.193495 4.020113 8.789917 2.144556 6.896681 47 H 10.856460 5.083088 13.175906 3.404638 10.961718 48 H 9.290766 5.885383 11.076360 3.404059 8.677800 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807960 6.138672 8.075137 7.516938 8.387213 33 H 5.718883 4.781727 6.787732 6.016462 6.916976 34 H 6.978595 6.316744 8.182739 7.624238 8.468833 35 H 6.199243 4.730647 7.145891 5.910369 7.024101 36 H 7.666256 6.397419 8.729708 7.633906 8.718032 37 H 6.498516 5.637203 7.608770 6.883622 7.779305 38 H 6.920267 5.145039 7.755577 6.216074 7.451799 39 H 8.770519 6.954159 9.648408 8.025152 9.319315 40 H 11.140762 10.190214 12.368411 11.516039 12.542563 41 H 11.187056 9.438277 12.113409 10.512164 11.808686 42 H 9.231434 8.412815 10.340168 9.614045 10.515587 43 H 2.935190 4.300483 4.264965 5.302326 5.289534 44 H 9.786361 8.143447 10.491187 8.971885 10.120351 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229786 3.324486 0.000000 34 H 9.832300 2.600313 1.779572 0.000000 35 H 8.272752 3.058828 4.255717 4.717505 0.000000 36 H 10.003918 2.497818 4.736512 4.539452 1.776682 37 H 9.097592 2.479705 4.891963 4.857301 1.774825 38 H 8.616307 4.034446 2.553443 3.474544 3.463091 39 H 10.468847 4.281078 4.507417 4.623638 3.497840 40 H 13.900833 4.514715 6.141011 4.682634 6.493128 41 H 12.953328 5.773587 6.576040 6.170920 5.545557 42 H 11.793787 4.750612 3.640972 2.545056 6.731800 43 H 6.630678 5.161704 4.657636 5.256099 5.930996 44 H 11.101068 6.907146 4.770755 5.186336 7.115284 45 H 4.585070 6.837372 5.980140 7.034219 6.637975 46 H 4.601957 5.569606 4.236614 5.782526 3.917356 47 H 2.672986 8.953391 7.704754 9.042238 8.149803 48 H 2.675109 8.045872 6.467077 8.129056 6.150877 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967247 4.805641 0.000000 39 H 3.106225 4.656195 2.418280 0.000000 40 H 5.015875 6.213975 6.027257 4.947688 0.000000 41 H 4.496411 6.265194 4.757436 2.498573 4.295687 42 H 6.249189 7.040890 4.525798 5.268854 4.283317 43 H 6.834165 5.632789 6.630861 8.308563 9.340951 44 H 7.179363 8.307598 3.721486 4.599619 6.795824 45 H 7.954349 6.669003 7.476443 9.284419 11.194589 46 H 5.593529 5.068706 4.187150 5.924874 9.419214 47 H 9.702688 8.500472 8.802328 10.710311 13.280699 48 H 7.897253 7.324898 6.270210 7.989287 11.843338 41 42 43 44 45 41 H 0.000000 42 H 6.057129 0.000000 43 H 10.454122 7.573258 0.000000 44 H 5.576981 4.162660 9.346175 0.000000 45 H 11.632316 9.326084 2.300784 10.309547 0.000000 46 H 8.412644 7.795625 4.762611 7.313099 4.292191 47 H 13.167649 11.193232 4.724825 11.460967 2.458077 48 H 10.446749 9.977213 6.318514 8.879838 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832805 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0774990663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353155333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 813 241. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000022 -0.000001345 -0.000000865 2 9 0.000000026 -0.000000999 -0.000000429 3 9 -0.000000019 0.000000728 -0.000000380 4 8 -0.000000018 0.000000695 0.000000196 5 7 0.000000011 -0.000000395 0.000001197 6 7 0.000000040 -0.000000265 -0.000000572 7 7 0.000000001 0.000000188 0.000001569 8 7 -0.000000042 -0.000000403 0.000002021 9 7 -0.000000070 0.000000870 0.000000533 10 6 -0.000000019 0.000000060 -0.000000050 11 6 0.000000009 -0.000000194 -0.000000809 12 6 -0.000000006 -0.000000552 0.000000509 13 6 -0.000000014 0.000000238 -0.000000127 14 6 -0.000000011 0.000000488 -0.000001338 15 6 0.000000017 -0.000000508 -0.000000729 16 6 0.000000013 -0.000000289 -0.000000342 17 6 -0.000000012 0.000000966 -0.000000023 18 6 0.000000008 -0.000000564 -0.000000510 19 6 0.000000026 -0.000000161 -0.000000394 20 6 -0.000000031 0.000001140 -0.000000126 21 6 0.000000031 -0.000000726 0.000001472 22 6 0.000000029 -0.000001301 -0.000000700 23 6 -0.000000014 0.000000571 -0.000000295 24 6 0.000000002 -0.000000278 -0.000000299 25 6 0.000000002 0.000000259 0.000002118 26 6 -0.000000033 -0.000000673 -0.000000389 27 6 -0.000000039 0.000000402 0.000000029 28 6 -0.000000005 -0.000000434 -0.000000032 29 6 -0.000000177 0.000000724 0.000000115 30 6 -0.000000101 0.000000293 0.000000165 31 6 0.000000299 0.000000777 0.000000176 32 1 0.000000018 -0.000000587 -0.000001027 33 1 0.000000009 -0.000000600 0.000000643 34 1 0.000000029 -0.000001081 0.000000312 35 1 -0.000000013 0.000000900 -0.000001126 36 1 -0.000000013 0.000000718 -0.000001406 37 1 -0.000000004 0.000000301 -0.000001870 38 1 -0.000000009 0.000000741 0.000000706 39 1 -0.000000034 0.000001388 0.000000084 40 1 0.000000017 -0.000000584 -0.000000545 41 1 -0.000000041 0.000001693 -0.000000048 42 1 0.000000028 -0.000001227 0.000001244 43 1 0.000000035 -0.000001750 -0.000000701 44 1 -0.000000020 0.000000633 0.000002492 45 1 0.000000033 -0.000001196 -0.000000647 46 1 -0.000000007 0.000000723 0.000000058 47 1 0.000000055 -0.000000662 -0.000000255 48 1 -0.000000010 0.000001281 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002492 RMS 0.000000700 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 0.000000044 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 64 85 88 162 DE= 1.86D-11 DEPred=-9.89D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00236 0.00279 0.00395 0.00453 0.00472 Eigenvalues --- 0.00624 0.01072 0.01213 0.01527 0.01625 Eigenvalues --- 0.01740 0.01833 0.01945 0.02004 0.02102 Eigenvalues --- 0.02149 0.02164 0.02176 0.02181 0.02192 Eigenvalues --- 0.02212 0.02213 0.02224 0.02244 0.02273 Eigenvalues --- 0.02280 0.02284 0.02353 0.02412 0.02470 Eigenvalues --- 0.02522 0.03049 0.03453 0.03911 0.04769 Eigenvalues --- 0.04913 0.05108 0.05354 0.05602 0.05688 Eigenvalues --- 0.05720 0.05829 0.06476 0.06762 0.07895 Eigenvalues --- 0.08098 0.08277 0.09128 0.09261 0.12242 Eigenvalues --- 0.13463 0.14188 0.15271 0.15655 0.15697 Eigenvalues --- 0.15916 0.15969 0.15980 0.15992 0.16005 Eigenvalues --- 0.16020 0.16043 0.16107 0.16555 0.16828 Eigenvalues --- 0.17590 0.19218 0.20471 0.21448 0.21919 Eigenvalues --- 0.22459 0.22725 0.22825 0.23451 0.23822 Eigenvalues --- 0.24179 0.24254 0.24543 0.24885 0.25242 Eigenvalues --- 0.25555 0.25897 0.26446 0.27093 0.27287 Eigenvalues --- 0.28329 0.28962 0.29773 0.31393 0.31438 Eigenvalues --- 0.32411 0.33078 0.33840 0.34096 0.34379 Eigenvalues --- 0.34528 0.34617 0.34815 0.34854 0.35283 Eigenvalues --- 0.35422 0.35485 0.35532 0.35556 0.35643 Eigenvalues --- 0.35678 0.35848 0.36119 0.36311 0.36653 Eigenvalues --- 0.36984 0.38667 0.41637 0.42394 0.42454 Eigenvalues --- 0.42991 0.43835 0.44153 0.45922 0.46269 Eigenvalues --- 0.46782 0.47107 0.47486 0.47734 0.47884 Eigenvalues --- 0.48719 0.49347 0.49874 0.50775 0.51537 Eigenvalues --- 0.52788 0.53510 0.55293 0.56242 0.60997 Eigenvalues --- 0.63114 0.65566 1.27531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.32126414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36293958D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 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0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.185005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719588 2.594787 2 9 0 -3.548520 -0.954906 1.778502 3 9 0 -6.994509 -0.945122 -1.383064 4 8 0 -0.814690 0.222651 -1.277987 5 7 0 -2.098012 2.014388 0.698631 6 7 0 1.549829 -1.063076 0.252813 7 7 0 -1.832739 2.723102 -0.422843 8 7 0 -3.638224 3.568417 0.633448 9 7 0 8.612204 1.019523 -1.665244 10 6 0 -1.509670 -0.228758 -0.144006 11 6 0 -0.881530 -1.592018 0.276929 12 6 0 -1.347378 0.810994 0.992435 13 6 0 -2.997372 -0.431830 -0.467398 14 6 0 -0.813198 -2.562853 -0.906251 15 6 0 0.483082 -1.423687 0.893571 16 6 0 -3.942582 -0.781242 0.494732 17 6 0 -3.470293 -0.266384 -1.769015 18 6 0 2.649753 -0.992312 1.080796 19 6 0 -5.287161 -0.959152 0.221135 20 6 0 -4.810798 -0.435663 -2.096732 21 6 0 -3.181738 2.524931 1.303452 22 6 0 2.404307 -1.310981 2.387683 23 6 0 -5.698461 -0.778938 -1.090322 24 6 0 3.943178 -0.575757 0.505407 25 6 0 -2.782929 3.642515 -0.414509 26 6 0 5.141594 -0.713928 1.215412 27 6 0 3.975200 -0.026317 -0.781577 28 6 0 6.343841 -0.303487 0.662327 29 6 0 5.172846 0.385513 -1.344691 30 6 0 6.363323 0.250300 -0.622641 31 6 0 7.607201 0.675697 -1.200187 32 1 0 -1.539491 -2.010862 1.044087 33 1 0 -0.290374 1.069807 1.081002 34 1 0 -1.705070 0.422707 1.945163 35 1 0 -0.146042 -2.170414 -1.674235 36 1 0 -1.805614 -2.709165 -1.339324 37 1 0 -0.434422 -3.531891 -0.572772 38 1 0 -0.993036 1.173844 -1.371651 39 1 0 -2.753548 -0.004714 -2.537694 40 1 0 -5.985369 -1.226515 1.003795 41 1 0 -5.166803 -0.304898 -3.111238 42 1 0 -3.589880 2.111582 2.214420 43 1 0 3.087502 -1.315903 3.223809 44 1 0 -2.853556 4.391723 -1.189477 45 1 0 5.144375 -1.157796 2.205053 46 1 0 3.046742 0.073221 -1.331533 47 1 0 7.268810 -0.414863 1.216635 48 1 0 5.191368 0.812918 -2.340857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441131 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606215 4.266449 6.290064 0.000000 5 N 5.064193 3.476608 6.088336 2.960449 0.000000 6 N 2.560556 5.322836 8.700329 3.096352 4.793358 7 N 5.959136 4.617095 6.404824 2.831951 1.352904 8 N 7.145738 4.666868 5.975199 4.777037 2.188951 9 N 9.352723 12.792223 15.732418 9.468438 11.013011 10 C 3.850611 2.894864 5.668501 1.404521 2.467365 11 C 2.837050 3.126255 6.367305 2.390660 3.829338 12 C 3.656239 2.929391 6.373149 2.405144 1.448424 13 C 5.007395 2.370958 4.132677 2.418573 2.855251 14 C 3.925589 4.156366 6.407263 2.810199 5.017722 15 C 1.747183 4.154115 7.831122 3.018328 4.303535 16 C 5.225508 1.354072 3.587093 3.732833 3.355527 17 C 6.241862 3.614563 3.609674 2.744538 3.629650 18 C 2.536185 6.237530 9.954127 4.363756 5.632724 19 C 6.530943 2.334156 2.342795 4.862821 4.386413 20 C 7.387504 4.108576 2.353183 4.131900 4.601740 21 C 5.927711 3.531213 5.813421 4.191328 1.341984 22 C 1.717087 5.994500 10.133614 5.113815 5.846525 23 C 7.486018 3.589340 1.339051 4.988949 4.895534 24 C 3.984184 7.608552 11.105664 5.143468 6.575878 25 C 7.091244 5.150894 6.302533 4.039186 2.087819 26 C 4.712209 8.711671 12.413321 6.524687 7.753881 27 C 4.967135 8.001415 11.024541 4.821976 6.575667 28 C 6.085795 9.976422 13.509512 7.435470 8.754357 29 C 6.286281 9.360196 12.239959 5.990122 7.726175 30 C 6.763713 10.269500 13.432757 7.207921 8.743682 31 C 8.195603 11.661113 14.692531 8.434427 9.979418 32 H 2.780069 2.385499 6.064989 3.302415 4.078471 33 H 3.339687 3.898908 7.421387 2.560745 2.075089 34 H 3.322067 2.307358 6.397360 3.349850 2.059537 35 H 4.385168 4.997569 6.963306 2.516120 5.191652 36 H 4.794254 3.979445 5.480729 3.095358 5.152739 37 H 3.836592 4.676210 7.098076 3.839077 5.928339 38 H 5.209688 4.580997 6.364576 0.972290 2.492700 39 H 6.446253 4.490478 4.494807 2.323301 3.870440 40 H 6.937740 2.571416 2.606653 5.834598 5.070318 41 H 8.340394 5.191427 2.595570 4.751842 5.414025 42 H 5.801065 3.097593 5.820381 4.844238 2.129021 43 H 2.454607 6.801177 11.090884 6.153082 6.660099 44 H 8.040551 6.154537 6.757728 4.641764 3.128502 45 H 4.447789 8.705718 12.659870 7.039010 8.048865 46 H 4.889548 7.363888 10.092890 3.864694 5.861587 47 H 6.789964 10.845366 14.507994 8.483663 9.690560 48 H 7.106670 9.822421 12.349238 6.127874 7.988560 6 7 8 9 10 6 N 0.000000 7 N 5.121857 0.000000 8 N 6.965020 2.256122 0.000000 9 N 7.608765 10.655636 12.722179 0.000000 10 C 3.195948 2.982549 4.421958 10.311387 0.000000 11 C 2.488346 4.473783 5.861447 10.036093 1.558918 12 C 3.528879 2.427909 3.602809 10.310190 1.548845 13 C 4.646957 3.363324 4.198158 11.761101 1.535929 14 C 3.029300 5.405040 6.924155 10.111760 2.552272 15 C 1.295592 4.928674 6.478729 8.865632 2.544697 16 C 5.504955 4.192113 4.362501 12.865882 2.575323 17 C 5.470295 3.664804 4.528326 12.151175 2.546785 18 C 1.378549 6.013150 7.780683 6.865787 4.402722 19 C 6.837854 5.089866 4.836102 14.165661 3.864744 20 C 6.809668 4.652799 4.986128 13.508543 3.841014 21 C 6.030369 2.199810 1.321419 12.254651 3.531819 22 C 2.312847 6.490411 7.962289 7.771451 4.785381 23 C 7.377157 5.258670 5.110328 14.434685 4.329455 24 C 2.455485 6.716051 8.641078 5.390403 5.502336 25 C 6.431228 1.322215 1.354708 11.759825 4.084251 26 C 3.734873 7.945965 9.785825 4.831994 6.806079 27 C 2.833241 6.435848 8.537484 4.834921 5.525511 28 C 4.871061 8.786029 10.706732 3.509047 7.895150 29 C 4.216240 7.442603 9.574908 3.511966 6.817257 30 C 5.065679 8.563300 10.612192 2.595417 7.902063 31 C 6.467326 9.690645 11.755409 1.159536 9.222304 32 H 3.326907 4.964705 5.975087 10.935293 2.142044 33 H 2.936228 2.715478 4.201364 9.316668 2.161851 34 H 3.958026 3.303872 3.918313 10.947026 2.197093 35 H 2.795655 5.325168 7.103162 9.321086 2.823315 36 H 4.062451 5.509101 6.830690 11.069791 2.769258 37 H 3.273208 6.411139 7.882492 10.185790 3.500098 38 H 3.756176 2.001383 4.092850 9.610965 1.934247 39 H 5.236995 3.572319 4.858607 11.445110 2.706874 40 H 7.574292 5.905854 5.351413 15.008584 4.727034 41 H 7.550154 5.245211 5.600161 13.917831 4.710083 42 H 6.351611 3.227485 2.150391 12.850495 3.920030 43 H 3.354874 7.336239 8.706431 7.738177 5.801556 44 H 7.157153 2.100975 2.148626 11.960843 4.924214 45 H 4.091573 8.405196 10.096587 5.634337 7.117408 46 H 2.458063 5.626448 7.795276 5.655193 4.718295 47 H 5.835741 9.765905 11.626264 3.488179 8.885251 48 H 4.848431 7.527659 9.716016 3.493030 7.128474 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525242 2.529467 0.000000 14 C 1.532026 3.908094 3.082931 0.000000 15 C 1.506900 2.890356 3.866468 2.493471 0.000000 16 C 3.174088 3.085127 1.393272 3.863928 4.489801 17 C 3.555965 3.645973 1.394717 3.616391 4.904884 18 C 3.670941 4.385975 5.882267 4.290336 2.217116 19 C 4.451205 4.387506 2.448527 4.884589 5.827836 20 C 4.733980 4.805453 2.437880 4.682199 6.159810 21 C 4.826383 2.529661 3.451425 6.031443 5.402822 22 C 3.915481 4.530412 6.172724 4.771742 2.436428 23 C 5.072800 5.079142 2.793636 5.204040 6.524033 24 C 4.935868 5.490925 7.009871 5.344571 3.583563 25 C 5.611928 3.472435 4.080327 6.529030 6.168006 26 C 6.158718 6.669472 8.315900 6.586313 4.723248 27 C 5.211495 5.672569 6.991416 5.420176 4.117481 28 C 7.349478 7.778554 9.410155 7.667358 5.971333 29 C 6.572347 6.939489 8.257733 6.687137 5.502445 30 C 7.529360 7.897959 9.386800 7.713411 6.299076 31 C 8.909712 9.220108 10.687402 9.026501 7.716496 32 H 1.094018 2.828859 2.627422 2.153141 2.111453 33 H 2.842765 1.091827 3.461256 4.173576 2.617419 34 H 2.742324 1.089221 2.867181 4.223691 3.050087 35 H 2.163913 4.176496 3.550944 1.090368 2.747184 36 H 2.171226 4.247187 2.714184 1.092635 3.446216 37 H 2.164486 4.705742 4.023703 1.092572 2.726994 38 H 3.221838 2.417875 2.722723 3.769860 3.749310 39 H 3.734446 3.886451 2.127911 3.601477 4.925732 40 H 5.168279 5.065820 3.424042 5.673221 6.472395 41 H 5.612479 5.716061 3.422344 5.377193 7.015083 42 H 4.980530 2.865936 3.743282 6.268883 5.552638 43 H 4.951117 5.401007 7.171630 5.816162 3.496374 44 H 6.468724 4.455439 4.879421 7.253234 7.020772 45 H 6.341746 6.891258 8.599829 6.866372 4.849570 46 H 4.559769 5.025279 6.126428 4.693494 3.710010 47 H 8.288352 8.705842 10.403400 8.627824 6.867911 48 H 7.036803 7.339348 8.492037 7.036244 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621700 6.789946 0.000000 19 C 1.383619 2.782380 7.983404 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487648 4.161100 6.813726 4.212250 4.793767 22 C 6.644312 7.271880 1.367388 7.998525 8.540134 23 C 2.365483 2.384967 8.628555 1.386205 1.385151 24 C 7.888444 7.760687 1.475648 9.242671 9.133611 25 C 4.662739 4.193643 7.295999 5.277363 4.855271 26 C 9.112967 9.125332 2.510954 10.478915 10.492751 27 C 8.055442 7.514521 2.481610 9.363063 8.893309 28 C 10.298876 10.110887 3.780989 11.657820 11.491555 29 C 9.372077 8.678068 3.761301 10.661693 10.045548 30 C 10.417499 9.913684 4.270408 11.743446 11.291788 31 C 11.764052 11.132024 5.706262 13.075071 12.499824 32 H 2.754742 3.832068 4.311445 3.978489 4.800775 33 H 4.136269 4.474359 3.591196 5.461129 5.727012 34 H 2.925698 4.169650 4.659817 4.208704 5.169068 35 H 4.587802 3.832095 4.098120 5.611657 4.994778 36 H 3.412811 2.987134 5.353024 4.197469 3.843644 37 H 4.583974 4.616388 4.323874 5.549626 5.573306 38 H 4.000696 2.892915 4.896595 5.052341 4.206133 39 H 3.348493 1.083079 6.577575 3.865396 2.147659 40 H 2.151835 3.864704 8.638641 1.082374 3.408568 41 H 3.837791 2.163606 8.896305 3.398124 1.083080 42 H 3.383808 4.640774 7.060615 4.035264 5.154137 43 H 7.560146 8.308698 2.211072 8.903836 9.563792 44 H 5.548163 4.734363 8.026730 6.045174 5.287491 45 H 9.254176 9.528921 2.741254 10.620374 10.868868 46 H 7.274339 6.540525 2.666888 8.539937 7.911095 47 H 11.240582 11.147398 4.656993 12.607129 12.525803 48 H 9.695924 8.747357 4.628862 10.931771 10.082751 21 22 23 24 25 21 C 0.000000 22 C 6.862482 0.000000 23 C 4.793704 8.833710 0.000000 24 C 7.811246 2.540008 9.774909 0.000000 25 C 2.087925 7.700442 5.339128 7.992533 0.000000 26 C 8.931730 3.037011 11.082753 1.399785 9.188759 27 C 7.878957 3.763280 9.707804 1.399728 7.698530 28 C 9.957291 4.417220 12.178459 2.421144 10.001422 29 C 9.021576 4.947072 10.936451 2.420534 8.646829 30 C 9.999598 5.212817 12.114648 2.794989 9.757273 31 C 11.228939 6.624939 13.385390 4.230869 10.833933 32 H 4.830907 4.224763 4.834291 5.692922 5.969448 33 H 3.244511 3.825816 6.113911 4.578445 3.881779 34 H 2.647958 4.482017 5.158032 5.913758 4.134851 35 H 6.334692 4.872585 5.753826 4.900560 6.506168 36 H 6.022768 5.793871 4.352244 6.403365 6.492631 37 H 6.910358 4.664238 5.962945 5.391158 7.550670 38 H 3.711067 5.643482 5.102306 5.563332 3.195962 39 H 4.619183 7.250458 3.371471 7.377852 4.220315 40 H 4.692919 8.503467 2.160548 9.962326 5.997888 41 H 5.606951 9.411272 2.142773 9.805368 5.342029 42 H 1.080417 6.904652 4.870579 8.178599 3.147410 43 H 7.598890 1.079762 9.802714 2.944437 8.502071 44 H 3.131663 8.541782 5.902461 8.587438 1.080221 45 H 9.148744 2.750417 11.338876 2.161119 9.630537 46 H 7.193607 4.020113 8.789934 2.144556 6.896801 47 H 10.856513 5.083087 13.175914 3.404638 10.961770 48 H 9.290902 5.885384 11.076380 3.404059 8.677952 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138671 8.075135 7.516937 8.387211 33 H 5.718921 4.781821 6.787786 6.016562 6.917057 34 H 6.978630 6.316819 8.182787 7.624320 8.468903 35 H 6.199234 4.730605 7.145874 5.910324 7.024069 36 H 7.666248 6.397387 8.729692 7.633870 8.718005 37 H 6.498498 5.637146 7.608739 6.883557 7.779254 38 H 6.920279 5.145089 7.755601 6.216132 7.451844 39 H 8.770522 6.954168 9.648414 8.025164 9.319324 40 H 11.140774 10.190239 12.368428 11.516067 12.542587 41 H 11.187057 9.438281 12.113411 10.512169 11.808691 42 H 9.231476 8.412909 10.340230 9.614154 10.515680 43 H 2.935188 4.300484 4.264965 5.302327 5.289534 44 H 9.786398 8.143548 10.491249 8.972009 10.120453 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793689 0.000000 33 H 8.229875 3.324482 0.000000 34 H 9.832377 2.600310 1.779572 0.000000 35 H 8.272717 3.058828 4.255725 4.717508 0.000000 36 H 10.003887 2.497819 4.736514 4.539448 1.776682 37 H 9.097536 2.479705 4.891967 4.857302 1.774825 38 H 8.616359 4.034446 2.553442 3.474544 3.463093 39 H 10.468859 4.281089 4.507415 4.623635 3.497843 40 H 13.900861 4.514716 6.141012 4.682635 6.493114 41 H 12.953334 5.773598 6.576036 6.170916 5.545554 42 H 11.793894 4.750612 3.640970 2.545055 6.731800 43 H 6.630679 5.161707 4.657604 5.256086 5.931005 44 H 11.101190 6.907147 4.770755 5.186336 7.115284 45 H 4.585070 6.837370 5.980151 7.034233 6.637980 46 H 4.601957 5.569606 4.236727 5.782612 3.917297 47 H 2.672987 8.953388 7.704798 9.042279 8.149792 48 H 2.675109 8.045871 6.467195 8.129150 6.150821 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967252 4.805642 0.000000 39 H 3.106240 4.656204 2.418276 0.000000 40 H 5.015856 6.213963 6.027259 4.947687 0.000000 41 H 4.496417 6.265199 4.757433 2.498572 4.295687 42 H 6.249184 7.040890 4.525799 5.268847 4.283325 43 H 6.834175 5.632813 6.630828 8.308550 9.340955 44 H 7.179363 8.307598 3.721487 4.599603 6.795829 45 H 7.954351 6.669004 7.476441 9.284419 11.194595 46 H 5.593488 5.068635 4.187218 5.924886 9.419242 47 H 9.702676 8.500449 8.802347 10.710316 13.280714 48 H 7.897208 7.324821 6.270286 7.989302 11.843371 41 42 43 44 45 41 H 0.000000 42 H 6.057120 0.000000 43 H 10.454114 7.573238 0.000000 44 H 5.576964 4.162660 9.346136 0.000000 45 H 11.632316 9.326099 2.300780 10.309554 0.000000 46 H 8.412649 7.795733 4.762612 7.313219 4.292191 47 H 13.167652 11.193286 4.724824 11.461019 2.458077 48 H 10.446756 9.977344 6.318516 8.879996 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832820 0.0629471 0.0598730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0763714612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0341879397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 4.00D-15 for 498. 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 4.22D-15 for 498. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3610 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000025 -0.000001512 -0.000000848 2 9 0.000000040 -0.000000998 -0.000000407 3 9 -0.000000052 0.000000742 -0.000000367 4 8 -0.000000041 0.000000704 0.000000145 5 7 -0.000000043 -0.000000261 0.000001208 6 7 -0.000000159 -0.000000059 -0.000000495 7 7 0.000000027 0.000000178 0.000001430 8 7 0.000000065 -0.000000465 0.000002135 9 7 -0.000000065 0.000000945 0.000000539 10 6 0.000000001 0.000000008 -0.000000026 11 6 -0.000000018 -0.000000105 -0.000000743 12 6 -0.000000004 -0.000000594 0.000000491 13 6 0.000000024 0.000000277 -0.000000178 14 6 0.000000025 0.000000484 -0.000001359 15 6 0.000000236 -0.000000501 -0.000000870 16 6 -0.000000005 -0.000000270 -0.000000290 17 6 -0.000000060 0.000000903 -0.000000117 18 6 -0.000000079 -0.000000587 -0.000000631 19 6 -0.000000097 -0.000000124 -0.000000463 20 6 -0.000000043 0.000001126 -0.000000106 21 6 -0.000000076 -0.000000759 0.000001605 22 6 0.000000061 -0.000001417 -0.000000586 23 6 0.000000091 0.000000574 -0.000000272 24 6 0.000000013 -0.000000271 -0.000000301 25 6 0.000000014 0.000000218 0.000002049 26 6 0.000000071 -0.000000756 -0.000000422 27 6 -0.000000020 0.000000479 -0.000000051 28 6 -0.000000007 -0.000000364 -0.000000206 29 6 0.000000063 0.000000776 0.000000263 30 6 -0.000000020 0.000000364 0.000000122 31 6 -0.000000027 0.000000608 0.000000303 32 1 -0.000000015 -0.000000602 -0.000001011 33 1 0.000000021 -0.000000592 0.000000646 34 1 0.000000030 -0.000001094 0.000000321 35 1 -0.000000037 0.000000891 -0.000001101 36 1 -0.000000006 0.000000722 -0.000001382 37 1 -0.000000004 0.000000303 -0.000001860 38 1 -0.000000032 0.000000742 0.000000692 39 1 0.000000025 0.000001354 0.000000106 40 1 0.000000030 -0.000000548 -0.000000517 41 1 -0.000000034 0.000001660 -0.000000038 42 1 0.000000047 -0.000001166 0.000001209 43 1 0.000000048 -0.000001792 -0.000000655 44 1 -0.000000021 0.000000653 0.000002471 45 1 0.000000050 -0.000001204 -0.000000669 46 1 -0.000000019 0.000000714 0.000000057 47 1 0.000000019 -0.000000683 -0.000000264 48 1 -0.000000040 0.000001299 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002471 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000069 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 72 85 88 163 DE= 6.37D-12 DEPred=-2.19D-11 R=-2.91D-01 Trust test=-2.91D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00216 0.00295 0.00371 0.00434 0.00476 Eigenvalues --- 0.00615 0.01068 0.01225 0.01527 0.01601 Eigenvalues --- 0.01746 0.01833 0.01947 0.01998 0.02102 Eigenvalues --- 0.02149 0.02164 0.02174 0.02181 0.02191 Eigenvalues --- 0.02208 0.02212 0.02220 0.02243 0.02273 Eigenvalues --- 0.02281 0.02284 0.02350 0.02409 0.02471 Eigenvalues --- 0.02521 0.03015 0.03350 0.03896 0.04770 Eigenvalues --- 0.04904 0.05101 0.05352 0.05598 0.05687 Eigenvalues --- 0.05726 0.05876 0.06470 0.06756 0.07914 Eigenvalues --- 0.08057 0.08277 0.09129 0.09260 0.12256 Eigenvalues --- 0.13492 0.14236 0.15269 0.15666 0.15693 Eigenvalues --- 0.15916 0.15963 0.15982 0.15992 0.16005 Eigenvalues --- 0.16019 0.16037 0.16106 0.16538 0.16789 Eigenvalues --- 0.17581 0.19119 0.20508 0.21467 0.21920 Eigenvalues --- 0.22463 0.22733 0.22826 0.23445 0.23817 Eigenvalues --- 0.24174 0.24257 0.24547 0.24880 0.25253 Eigenvalues --- 0.25564 0.25895 0.26438 0.27020 0.27226 Eigenvalues --- 0.28310 0.28946 0.29752 0.31320 0.31408 Eigenvalues --- 0.32440 0.33068 0.33802 0.34062 0.34378 Eigenvalues --- 0.34533 0.34617 0.34827 0.34854 0.35268 Eigenvalues --- 0.35409 0.35485 0.35530 0.35546 0.35642 Eigenvalues --- 0.35679 0.35801 0.36055 0.36300 0.36566 Eigenvalues --- 0.36985 0.38637 0.41703 0.42273 0.42458 Eigenvalues --- 0.42991 0.43825 0.44152 0.45969 0.46269 Eigenvalues --- 0.46776 0.47031 0.47452 0.47695 0.47882 Eigenvalues --- 0.48637 0.49465 0.49647 0.50537 0.51631 Eigenvalues --- 0.52800 0.53547 0.55158 0.56234 0.60926 Eigenvalues --- 0.63125 0.64963 1.27579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.40464493D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33712 0.66288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 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2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 0.00000 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A18 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90865 -0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 0.00000 -0.00000 2.10511 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 0.00000 2.18258 A39 2.08224 -0.00000 -0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 -0.00000 0.00000 -0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 -0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 -0.00000 -0.00000 1.92930 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-0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.287820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719639 2.594780 2 9 0 -3.548514 -0.954880 1.778513 3 9 0 -6.994518 -0.945101 -1.383037 4 8 0 -0.814690 0.222623 -1.278003 5 7 0 -2.097985 2.014388 0.698609 6 7 0 1.549821 -1.063082 0.252815 7 7 0 -1.832712 2.723090 -0.422873 8 7 0 -3.638185 3.568429 0.633421 9 7 0 8.612179 1.019597 -1.665218 10 6 0 -1.509667 -0.228770 -0.144014 11 6 0 -0.881536 -1.592032 0.276930 12 6 0 -1.347360 0.810989 0.992418 13 6 0 -2.997372 -0.431833 -0.467396 14 6 0 -0.813212 -2.562875 -0.906244 15 6 0 0.483078 -1.423708 0.893570 16 6 0 -3.942581 -0.781226 0.494742 17 6 0 -3.470297 -0.266398 -1.769013 18 6 0 2.649748 -0.992331 1.080795 19 6 0 -5.287163 -0.959127 0.221154 20 6 0 -4.810805 -0.435669 -2.096722 21 6 0 -3.181704 2.524944 1.303431 22 6 0 2.404307 -1.311026 2.387678 23 6 0 -5.698467 -0.778924 -1.090304 24 6 0 3.943169 -0.575759 0.505411 25 6 0 -2.782895 3.642510 -0.414541 26 6 0 5.141589 -0.713950 1.215404 27 6 0 3.975182 -0.026280 -0.781557 28 6 0 6.343833 -0.303491 0.662325 29 6 0 5.172825 0.385569 -1.344666 30 6 0 6.363306 0.250336 -0.622626 31 6 0 7.607180 0.675754 -1.200167 32 1 0 -1.539500 -2.010866 1.044091 33 1 0 -0.290353 1.069794 1.080978 34 1 0 -1.705050 0.422713 1.945151 35 1 0 -0.146053 -2.170447 -1.674229 36 1 0 -1.805630 -2.709182 -1.339316 37 1 0 -0.434445 -3.531914 -0.572757 38 1 0 -0.993029 1.173817 -1.371673 39 1 0 -2.753554 -0.004743 -2.537698 40 1 0 -5.985370 -1.226475 1.003820 41 1 0 -5.166814 -0.304913 -3.111228 42 1 0 -3.589844 2.111606 2.214404 43 1 0 3.087505 -1.315960 3.223801 44 1 0 -2.853520 4.391713 -1.189515 45 1 0 5.144377 -1.157849 2.205031 46 1 0 3.046722 0.073274 -1.331505 47 1 0 7.268805 -0.414882 1.216623 48 1 0 5.191340 0.813005 -2.340818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441137 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606233 4.266449 6.290063 0.000000 5 N 5.064222 3.476604 6.088338 2.960449 0.000000 6 N 2.560557 5.322826 8.700326 3.096345 4.793334 7 N 5.959166 4.617092 6.404825 2.831951 1.352905 8 N 7.145767 4.666861 5.975200 4.777036 2.188951 9 N 9.352722 12.792197 15.732409 9.468420 11.012943 10 C 3.850626 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126257 6.367304 2.390660 3.829338 12 C 3.656266 2.929388 6.373150 2.405145 1.448424 13 C 5.007403 2.370958 4.132677 2.418573 2.855252 14 C 3.925576 4.156374 6.407268 2.810198 5.017722 15 C 1.747183 4.154113 7.831120 3.018333 4.303533 16 C 5.225513 1.354072 3.587092 3.732833 3.355526 17 C 6.241868 3.614563 3.609674 2.744537 3.629653 18 C 2.536185 6.237521 9.954124 4.363757 5.632708 19 C 6.530946 2.334156 2.342795 4.862820 4.386412 20 C 7.387508 4.108576 2.353183 4.131898 4.601744 21 C 5.927739 3.531207 5.813422 4.191328 1.341984 22 C 1.717087 5.994497 10.133613 5.113828 5.846534 23 C 7.486020 3.589340 1.339051 4.988948 4.895535 24 C 3.984184 7.608537 11.105659 5.143463 6.575845 25 C 7.091274 5.150889 6.302534 4.039186 2.087819 26 C 4.712210 8.711661 12.413317 6.524685 7.753860 27 C 4.967134 8.001391 11.024534 4.821959 6.575605 28 C 6.085795 9.976407 13.509507 7.435464 8.754323 29 C 6.286280 9.360170 12.239951 5.990103 7.726105 30 C 6.763713 10.269479 13.432750 7.207907 8.743626 31 C 8.195603 11.661089 14.692522 8.434411 9.979355 32 H 2.780066 2.385502 6.064984 3.302415 4.078472 33 H 3.339721 3.898906 7.421388 2.560745 2.075090 34 H 3.322091 2.307356 6.397361 3.349850 2.059537 35 H 4.385157 4.997576 6.963314 2.516120 5.191652 36 H 4.794243 3.979457 5.480735 3.095352 5.152740 37 H 3.836568 4.676217 7.098079 3.839077 5.928339 38 H 5.209711 4.580996 6.364575 0.972290 2.492700 39 H 6.446260 4.490478 4.494808 2.323299 3.870444 40 H 6.937741 2.571416 2.606653 5.834597 5.070316 41 H 8.340397 5.191427 2.595570 4.751841 5.414030 42 H 5.801091 3.097587 5.820382 4.844238 2.129021 43 H 2.454607 6.801175 11.090883 6.153097 6.660115 44 H 8.040582 6.154532 6.757729 4.641763 3.128502 45 H 4.447790 8.705714 12.659869 7.039013 8.048864 46 H 4.889547 7.363860 10.092881 3.864669 5.861510 47 H 6.789964 10.845354 14.507990 8.483659 9.690535 48 H 7.106669 9.822390 12.349227 6.127848 7.988473 6 7 8 9 10 6 N 0.000000 7 N 5.121834 0.000000 8 N 6.964995 2.256122 0.000000 9 N 7.608765 10.655565 12.722095 0.000000 10 C 3.195937 2.982549 4.421958 10.311365 0.000000 11 C 2.488346 4.473783 5.861446 10.036094 1.558918 12 C 3.528854 2.427909 3.602809 10.310139 1.548845 13 C 4.646950 3.363325 4.198158 11.761085 1.535929 14 C 3.029310 5.405040 6.924155 10.111783 2.552272 15 C 1.295592 4.928674 6.478727 8.865632 2.544698 16 C 5.504948 4.192111 4.362498 12.865862 2.575323 17 C 5.470291 3.664808 4.528330 12.151165 2.546785 18 C 1.378549 6.013137 7.780667 6.865787 4.402717 19 C 6.837848 5.089865 4.836099 14.165644 3.864744 20 C 6.809665 4.652802 4.986132 13.508535 3.841014 21 C 6.030344 2.199810 1.321419 12.254576 3.531819 22 C 2.312847 6.490424 7.962299 7.771451 4.785387 23 C 7.377153 5.258672 5.110329 14.434674 4.329455 24 C 2.455485 6.716019 8.641042 5.390403 5.502325 25 C 6.431204 1.322215 1.354708 11.759744 4.084251 26 C 3.734872 7.945947 9.785801 4.831994 6.806073 27 C 2.833242 6.435784 8.537414 4.834921 5.525489 28 C 4.871060 8.785996 10.706693 3.509047 7.895139 29 C 4.216241 7.442529 9.574827 3.511966 6.817233 30 C 5.065679 8.563243 10.612126 2.595417 7.902045 31 C 6.467326 9.690579 11.755332 1.159536 9.222284 32 H 3.326908 4.964705 5.975087 10.935294 2.142044 33 H 2.936198 2.715478 4.201364 9.316609 2.161851 34 H 3.958002 3.303872 3.918313 10.946975 2.197093 35 H 2.795665 5.325168 7.103163 9.321110 2.823316 36 H 4.062459 5.509100 6.830691 11.069813 2.769257 37 H 3.273227 6.411138 7.882492 10.185830 3.500098 38 H 3.756164 2.001383 4.092849 9.610930 1.934247 39 H 5.236991 3.572325 4.858613 11.445103 2.706874 40 H 7.574286 5.905852 5.351409 15.008566 4.727034 41 H 7.550152 5.245216 5.600167 13.917828 4.710083 42 H 6.351586 3.227485 2.150390 12.850422 3.920030 43 H 3.354874 7.336259 8.706448 7.738176 5.801564 44 H 7.157131 2.100975 2.148626 11.960757 4.924214 45 H 4.091572 8.405197 10.096586 5.634337 7.117408 46 H 2.458065 5.626367 7.795191 5.655193 4.718267 47 H 5.835741 9.765881 11.626234 3.488179 8.885243 48 H 4.848432 7.527565 9.715913 3.493030 7.128445 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082934 0.000000 15 C 1.506900 2.890353 3.866468 2.493471 0.000000 16 C 3.174089 3.085126 1.393272 3.863934 4.489800 17 C 3.555963 3.645974 1.394717 3.616391 4.904884 18 C 3.670941 4.385960 5.882263 4.290341 2.217115 19 C 4.451205 4.387506 2.448527 4.884596 5.827835 20 C 4.733978 4.805455 2.437880 4.682200 6.159810 21 C 4.826382 2.529661 3.451425 6.031444 5.402820 22 C 3.915481 4.530420 6.172727 4.771737 2.436427 23 C 5.072799 5.079142 2.793636 5.204044 6.524032 24 C 4.935869 5.490897 7.009863 5.344583 3.583562 25 C 5.611928 3.472435 4.080327 6.529030 6.168006 26 C 6.158718 6.669455 8.315894 6.586317 4.723247 27 C 5.211496 5.672518 6.991400 5.420201 4.117481 28 C 7.349478 7.778527 9.410146 7.667367 5.971333 29 C 6.572348 6.939434 8.257715 6.687165 5.502446 30 C 7.529360 7.897916 9.386786 7.713431 6.299076 31 C 8.909712 9.220060 10.687386 9.026523 7.716496 32 H 1.094018 2.828861 2.627419 2.153141 2.111453 33 H 2.842764 1.091827 3.461256 4.173574 2.617417 34 H 2.742323 1.089221 2.867182 4.223691 3.050081 35 H 2.163913 4.176495 3.550950 1.090368 2.747183 36 H 2.171226 4.247187 2.714187 1.092635 3.446216 37 H 2.164487 4.705741 4.023705 1.092572 2.726994 38 H 3.221839 2.417875 2.722723 3.769858 3.749313 39 H 3.734443 3.886453 2.127910 3.601473 4.925732 40 H 5.168280 5.065819 3.424042 5.673229 6.472393 41 H 5.612477 5.716063 3.422344 5.377193 7.015083 42 H 4.980530 2.865937 3.743282 6.268884 5.552634 43 H 4.951117 5.401020 7.171635 5.816155 3.496374 44 H 6.468724 4.455439 4.879421 7.253234 7.020773 45 H 6.341744 6.891255 8.599828 6.866367 4.849569 46 H 4.559771 5.025216 6.126409 4.693529 3.710011 47 H 8.288352 8.705822 10.403394 8.627829 6.867910 48 H 7.036805 7.339282 8.492016 7.036278 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621694 6.789945 0.000000 19 C 1.383619 2.782380 7.983398 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487646 4.161104 6.813708 4.212248 4.793771 22 C 6.644312 7.271885 1.367388 7.998523 8.540137 23 C 2.365483 2.384967 8.628552 1.386205 1.385151 24 C 7.888434 7.760683 1.475648 9.242663 9.133608 25 C 4.662737 4.193648 7.295985 5.277361 4.855276 26 C 9.112960 9.125330 2.510954 10.478909 10.492749 27 C 8.055424 7.514512 2.481610 9.363048 8.893303 28 C 10.298865 10.110882 3.780989 11.657811 11.491552 29 C 9.372057 8.678058 3.761301 10.661676 10.045541 30 C 10.417483 9.913676 4.270408 11.743432 11.291782 31 C 11.764034 11.132014 5.706262 13.075056 12.499817 32 H 2.754741 3.832063 4.311445 3.978487 4.800770 33 H 4.136268 4.474360 3.591178 5.461129 5.727013 34 H 2.925697 4.169651 4.659799 4.208704 5.169069 35 H 4.587810 3.832100 4.098124 5.611665 4.994784 36 H 3.412821 2.987131 5.353028 4.197479 3.843645 37 H 4.583979 4.616387 4.323883 5.549631 5.573305 38 H 4.000695 2.892915 4.896593 5.052340 4.206134 39 H 3.348493 1.083079 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638635 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383805 4.640777 7.060596 4.035262 5.154141 43 H 7.560146 8.308703 2.211072 8.903836 9.563795 44 H 5.548161 4.734367 8.026718 6.045172 5.287496 45 H 9.254174 9.528920 2.741254 10.620371 10.868867 46 H 7.274318 6.540514 2.666888 8.539920 7.911088 47 H 11.240574 11.147394 4.656993 12.607121 12.525800 48 H 9.695901 8.747344 4.628862 10.931751 10.082741 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793705 8.833710 0.000000 24 C 7.811210 2.540008 9.774903 0.000000 25 C 2.087925 7.700455 5.339129 7.992499 0.000000 26 C 8.931707 3.037012 11.082749 1.399785 9.188739 27 C 7.878891 3.763279 9.707795 1.399728 7.698462 28 C 9.957254 4.417220 12.178453 2.421144 10.001386 29 C 9.021501 4.947071 10.936440 2.420534 8.646749 30 C 9.999538 5.212816 12.114639 2.794989 9.757209 31 C 11.228870 6.624939 13.385380 4.230869 10.833859 32 H 4.830907 4.224762 4.834287 5.692923 5.969448 33 H 3.244511 3.825828 6.113911 4.578410 3.881779 34 H 2.647959 4.482019 5.158032 5.913728 4.134851 35 H 6.334693 4.872579 5.753834 4.900571 6.506168 36 H 6.022770 5.793867 4.352250 6.403375 6.492631 37 H 6.910358 4.664229 5.962947 5.391179 7.550670 38 H 3.711067 5.643497 5.102305 5.563319 3.195961 39 H 4.619187 7.250464 3.371472 7.377850 4.220321 40 H 4.692915 8.503463 2.160548 9.962316 5.997884 41 H 5.606956 9.411275 2.142773 9.805368 5.342035 42 H 1.080417 6.904657 4.870580 8.178563 3.147410 43 H 7.598904 1.079762 9.802714 2.944436 8.502092 44 H 3.131663 8.541796 5.902462 8.587406 1.080221 45 H 9.148741 2.750419 11.338874 2.161119 9.630537 46 H 7.193528 4.020112 8.789923 2.144556 6.896716 47 H 10.856484 5.083088 13.175909 3.404638 10.961743 48 H 9.290809 5.885383 11.076367 3.404059 8.677849 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138672 8.075136 7.516938 8.387212 33 H 5.718900 4.781758 6.787754 6.016496 6.917005 34 H 6.978611 6.316769 8.182758 7.624266 8.468859 35 H 6.199236 4.730634 7.145882 5.910354 7.024088 36 H 7.666251 6.397409 8.729700 7.633894 8.718022 37 H 6.498508 5.637187 7.608758 6.883603 7.779288 38 H 6.920273 5.145055 7.755587 6.216093 7.451816 39 H 8.770520 6.954162 9.648411 8.025157 9.319318 40 H 11.140766 10.190222 12.368418 11.516048 12.542571 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231452 8.412845 10.340193 9.614081 10.515621 43 H 2.935190 4.300482 4.264965 5.302325 5.289533 44 H 9.786379 8.143479 10.491213 8.971926 10.120388 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229819 3.324485 0.000000 34 H 9.832328 2.600313 1.779572 0.000000 35 H 8.272739 3.058828 4.255720 4.717507 0.000000 36 H 10.003907 2.497819 4.736512 4.539450 1.776682 37 H 9.097574 2.479704 4.891965 4.857302 1.774825 38 H 8.616326 4.034446 2.553442 3.474544 3.463093 39 H 10.468852 4.281083 4.507416 4.623636 3.497844 40 H 13.900843 4.514715 6.141011 4.682634 6.493123 41 H 12.953331 5.773592 6.576038 6.170917 5.545560 42 H 11.793826 4.750613 3.640971 2.545055 6.731801 43 H 6.630678 5.161706 4.657622 5.256093 5.930999 44 H 11.101113 6.907147 4.770755 5.186336 7.115284 45 H 4.585071 6.837370 5.980149 7.034228 6.637971 46 H 4.601958 5.569607 4.236649 5.782553 3.917340 47 H 2.672987 8.953389 7.704774 9.042256 8.149795 48 H 2.675109 8.045873 6.467116 8.129087 6.150861 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967248 4.805642 0.000000 39 H 3.106231 4.656200 2.418277 0.000000 40 H 5.015868 6.213969 6.027258 4.947688 0.000000 41 H 4.496415 6.265197 4.757434 2.498573 4.295687 42 H 6.249188 7.040890 4.525798 5.268851 4.283321 43 H 6.834170 5.632800 6.630847 8.308557 9.340952 44 H 7.179362 8.307598 3.721487 4.599610 6.795826 45 H 7.954346 6.668999 7.476445 9.284419 11.194591 46 H 5.593518 5.068688 4.187170 5.924878 9.419223 47 H 9.702680 8.500461 8.802337 10.710313 13.280705 48 H 7.897240 7.324877 6.270235 7.989293 11.843349 41 42 43 44 45 41 H 0.000000 42 H 6.057124 0.000000 43 H 10.454119 7.573248 0.000000 44 H 5.576971 4.162660 9.346158 0.000000 45 H 11.632316 9.326095 2.300786 10.309556 0.000000 46 H 8.412646 7.795658 4.762609 7.313134 4.292191 47 H 13.167651 11.193256 4.724826 11.460991 2.458078 48 H 10.446752 9.977255 6.318513 8.879888 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832811 0.0629474 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0771430390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0349595078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 749. 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 749. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000001364 -0.000000925 2 9 0.000000029 -0.000001004 -0.000000405 3 9 -0.000000004 0.000000727 -0.000000376 4 8 -0.000000018 0.000000652 0.000000206 5 7 -0.000000219 -0.000000378 0.000001406 6 7 -0.000000075 -0.000000245 -0.000000633 7 7 0.000000162 0.000000241 0.000001530 8 7 0.000000013 -0.000000555 0.000002203 9 7 0.000000083 0.000000894 0.000000449 10 6 0.000000002 0.000000076 -0.000000013 11 6 -0.000000007 -0.000000153 -0.000000803 12 6 0.000000062 -0.000000637 0.000000529 13 6 -0.000000011 0.000000235 -0.000000128 14 6 -0.000000008 0.000000502 -0.000001348 15 6 -0.000000009 -0.000000487 -0.000000695 16 6 -0.000000011 -0.000000271 -0.000000424 17 6 0.000000003 0.000000963 -0.000000006 18 6 0.000000048 -0.000000609 -0.000000505 19 6 0.000000026 -0.000000169 -0.000000394 20 6 -0.000000027 0.000001134 -0.000000136 21 6 0.000000021 -0.000000721 0.000001420 22 6 -0.000000033 -0.000001294 -0.000000575 23 6 -0.000000043 0.000000551 -0.000000244 24 6 0.000000061 -0.000000268 -0.000000295 25 6 -0.000000072 0.000000311 0.000001992 26 6 0.000000117 -0.000000626 -0.000000360 27 6 0.000000060 0.000000457 -0.000000127 28 6 0.000000019 -0.000000220 -0.000000431 29 6 0.000000288 0.000000668 0.000000316 30 6 0.000000133 0.000000392 -0.000000022 31 6 -0.000000564 0.000000505 0.000000597 32 1 0.000000031 -0.000000580 -0.000001035 33 1 -0.000000004 -0.000000594 0.000000645 34 1 0.000000048 -0.000001044 0.000000242 35 1 -0.000000034 0.000000896 -0.000001124 36 1 -0.000000001 0.000000710 -0.000001399 37 1 0.000000006 0.000000288 -0.000001869 38 1 -0.000000015 0.000000746 0.000000700 39 1 -0.000000037 0.000001401 0.000000088 40 1 0.000000027 -0.000000591 -0.000000557 41 1 -0.000000051 0.000001696 -0.000000063 42 1 0.000000071 -0.000001189 0.000001131 43 1 0.000000055 -0.000001758 -0.000000693 44 1 -0.000000011 0.000000661 0.000002464 45 1 0.000000009 -0.000001167 -0.000000610 46 1 -0.000000054 0.000000682 0.000000041 47 1 -0.000000048 -0.000000642 -0.000000248 48 1 -0.000000059 0.000001182 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002464 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000094 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 85 88 164 DE= 4.55D-12 DEPred=-4.29D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00216 0.00298 0.00414 0.00466 0.00473 Eigenvalues --- 0.00626 0.01071 0.01209 0.01531 0.01616 Eigenvalues --- 0.01734 0.01834 0.01945 0.01997 0.02102 Eigenvalues --- 0.02149 0.02164 0.02172 0.02181 0.02192 Eigenvalues --- 0.02208 0.02212 0.02225 0.02243 0.02273 Eigenvalues --- 0.02282 0.02285 0.02350 0.02418 0.02471 Eigenvalues --- 0.02522 0.03017 0.03352 0.03899 0.04769 Eigenvalues --- 0.04911 0.05113 0.05356 0.05596 0.05686 Eigenvalues --- 0.05729 0.05863 0.06463 0.06775 0.07850 Eigenvalues --- 0.08061 0.08277 0.09132 0.09258 0.12240 Eigenvalues --- 0.13468 0.14154 0.15271 0.15669 0.15694 Eigenvalues --- 0.15917 0.15964 0.15980 0.15992 0.16005 Eigenvalues --- 0.16019 0.16037 0.16108 0.16527 0.16791 Eigenvalues --- 0.17581 0.19064 0.20465 0.21479 0.21919 Eigenvalues --- 0.22468 0.22736 0.22828 0.23439 0.23820 Eigenvalues --- 0.24181 0.24255 0.24540 0.24880 0.25240 Eigenvalues --- 0.25563 0.25891 0.26451 0.27012 0.27208 Eigenvalues --- 0.28293 0.28980 0.29761 0.31326 0.31406 Eigenvalues --- 0.32387 0.33059 0.33794 0.34063 0.34369 Eigenvalues --- 0.34533 0.34617 0.34814 0.34853 0.35224 Eigenvalues --- 0.35399 0.35481 0.35510 0.35536 0.35642 Eigenvalues --- 0.35672 0.35794 0.36047 0.36308 0.36433 Eigenvalues --- 0.36980 0.38659 0.41697 0.42274 0.42467 Eigenvalues --- 0.42982 0.43855 0.44140 0.45909 0.46270 Eigenvalues --- 0.46772 0.46962 0.47446 0.47662 0.47880 Eigenvalues --- 0.48649 0.49293 0.49643 0.50487 0.51561 Eigenvalues --- 0.52754 0.53529 0.55159 0.56219 0.60910 Eigenvalues --- 0.62951 0.64951 1.27514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.10515863D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46547 0.53453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 -0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 -0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 0.00000 -0.00000 1.87516 A10 1.90159 0.00000 -0.00000 0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 0.00000 1.87595 A21 1.93329 0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 0.00000 1.94773 A26 1.90866 0.00000 -0.00000 0.00000 -0.00000 1.90866 A27 2.14703 0.00000 -0.00000 0.00000 -0.00000 2.14703 A28 2.10511 0.00000 0.00000 -0.00000 0.00000 2.10511 A29 2.03105 -0.00000 -0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 0.00000 1.89346 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.224875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719621 2.594781 2 9 0 -3.548517 -0.954891 1.778507 3 9 0 -6.994514 -0.945110 -1.383051 4 8 0 -0.814690 0.222638 -1.277995 5 7 0 -2.097998 2.014388 0.698622 6 7 0 1.549824 -1.063078 0.252814 7 7 0 -1.832724 2.723097 -0.422857 8 7 0 -3.638203 3.568423 0.633437 9 7 0 8.612190 1.019563 -1.665231 10 6 0 -1.509668 -0.228764 -0.144010 11 6 0 -0.881534 -1.592025 0.276929 12 6 0 -1.347368 0.810991 0.992426 13 6 0 -2.997372 -0.431831 -0.467397 14 6 0 -0.813206 -2.562864 -0.906248 15 6 0 0.483080 -1.423699 0.893569 16 6 0 -3.942582 -0.781233 0.494737 17 6 0 -3.470295 -0.266390 -1.769015 18 6 0 2.649751 -0.992324 1.080795 19 6 0 -5.287162 -0.959138 0.221144 20 6 0 -4.810801 -0.435666 -2.096727 21 6 0 -3.181719 2.524937 1.303443 22 6 0 2.404307 -1.311010 2.387679 23 6 0 -5.698464 -0.778930 -1.090313 24 6 0 3.943173 -0.575758 0.505409 25 6 0 -2.782911 3.642513 -0.414523 26 6 0 5.141591 -0.713931 1.215411 27 6 0 3.975191 -0.026306 -0.781570 28 6 0 6.343836 -0.303480 0.662329 29 6 0 5.172835 0.385534 -1.344681 30 6 0 6.363314 0.250319 -0.622634 31 6 0 7.607189 0.675728 -1.200177 32 1 0 -1.539496 -2.010864 1.044089 33 1 0 -0.290362 1.069800 1.080989 34 1 0 -1.705058 0.422709 1.945157 35 1 0 -0.146050 -2.170430 -1.674233 36 1 0 -1.805624 -2.709174 -1.339320 37 1 0 -0.434434 -3.531903 -0.572765 38 1 0 -0.993032 1.173831 -1.371662 39 1 0 -2.753550 -0.004728 -2.537696 40 1 0 -5.985370 -1.226493 1.003807 41 1 0 -5.166808 -0.304905 -3.111233 42 1 0 -3.589860 2.111593 2.214414 43 1 0 3.087504 -1.315942 3.223804 44 1 0 -2.853537 4.391719 -1.189494 45 1 0 5.144375 -1.157808 2.205048 46 1 0 3.046733 0.073234 -1.331524 47 1 0 7.268805 -0.414857 1.216634 48 1 0 5.191354 0.812949 -2.340843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441136 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606226 4.266449 6.290063 0.000000 5 N 5.064211 3.476604 6.088338 2.960450 0.000000 6 N 2.560556 5.322831 8.700327 3.096348 4.793344 7 N 5.959155 4.617092 6.404825 2.831952 1.352905 8 N 7.145756 4.666862 5.975200 4.777036 2.188951 9 N 9.352722 12.792208 15.732411 9.468427 11.012974 10 C 3.850620 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126256 6.367304 2.390660 3.829338 12 C 3.656256 2.929389 6.373150 2.405144 1.448424 13 C 5.007400 2.370958 4.132677 2.418573 2.855251 14 C 3.925580 4.156370 6.407264 2.810199 5.017722 15 C 1.747183 4.154114 7.831121 3.018331 4.303534 16 C 5.225512 1.354072 3.587092 3.732833 3.355526 17 C 6.241866 3.614563 3.609674 2.744537 3.629653 18 C 2.536185 6.237525 9.954125 4.363757 5.632716 19 C 6.530945 2.334156 2.342795 4.862820 4.386412 20 C 7.387507 4.108576 2.353183 4.131899 4.601743 21 C 5.927728 3.531208 5.813422 4.191328 1.341984 22 C 1.717087 5.994500 10.133614 5.113823 5.846532 23 C 7.486020 3.589340 1.339051 4.988948 4.895536 24 C 3.984185 7.608544 11.105661 5.143465 6.575860 25 C 7.091263 5.150889 6.302534 4.039186 2.087819 26 C 4.712210 8.711665 12.413318 6.524685 7.753866 27 C 4.967135 8.001403 11.024537 4.821968 6.575639 28 C 6.085796 9.976413 13.509509 7.435466 8.754335 29 C 6.286281 9.360183 12.239954 5.990112 7.726142 30 C 6.763714 10.269489 13.432753 7.207913 8.743652 31 C 8.195603 11.661100 14.692525 8.434417 9.979383 32 H 2.780067 2.385500 6.064986 3.302415 4.078471 33 H 3.339709 3.898907 7.421388 2.560745 2.075090 34 H 3.322082 2.307357 6.397362 3.349850 2.059537 35 H 4.385162 4.997573 6.963308 2.516120 5.191652 36 H 4.794246 3.979451 5.480731 3.095356 5.152740 37 H 3.836576 4.676214 7.098077 3.839077 5.928339 38 H 5.209703 4.580996 6.364575 0.972290 2.492701 39 H 6.446257 4.490478 4.494808 2.323299 3.870443 40 H 6.937741 2.571416 2.606653 5.834597 5.070317 41 H 8.340396 5.191427 2.595570 4.751841 5.414029 42 H 5.801081 3.097587 5.820382 4.844238 2.129021 43 H 2.454607 6.801177 11.090884 6.153092 6.660110 44 H 8.040571 6.154533 6.757729 4.641764 3.128502 45 H 4.447790 8.705715 12.659870 7.039011 8.048857 46 H 4.889549 7.363875 10.092885 3.864683 5.861555 47 H 6.789964 10.845358 14.507991 8.483659 9.690540 48 H 7.106670 9.822406 12.349231 6.127861 7.988520 6 7 8 9 10 6 N 0.000000 7 N 5.121844 0.000000 8 N 6.965006 2.256122 0.000000 9 N 7.608764 10.655597 12.722134 0.000000 10 C 3.195942 2.982549 4.421958 10.311374 0.000000 11 C 2.488346 4.473783 5.861446 10.036093 1.558918 12 C 3.528864 2.427909 3.602809 10.310161 1.548845 13 C 4.646953 3.363325 4.198158 11.761091 1.535929 14 C 3.029306 5.405041 6.924155 10.111772 2.552272 15 C 1.295592 4.928675 6.478728 8.865631 2.544698 16 C 5.504951 4.192112 4.362498 12.865870 2.575323 17 C 5.470292 3.664807 4.528328 12.151168 2.546785 18 C 1.378549 6.013144 7.780675 6.865787 4.402719 19 C 6.837850 5.089866 4.836099 14.165651 3.864744 20 C 6.809666 4.652802 4.986131 13.508537 3.841014 21 C 6.030355 2.199810 1.321419 12.254610 3.531818 22 C 2.312847 6.490421 7.962296 7.771451 4.785385 23 C 7.377155 5.258672 5.110329 14.434677 4.329455 24 C 2.455485 6.716034 8.641059 5.390403 5.502330 25 C 6.431215 1.322215 1.354708 11.759782 4.084251 26 C 3.734874 7.945951 9.785807 4.831993 6.806075 27 C 2.833241 6.435819 8.537452 4.834920 5.525500 28 C 4.871061 8.786007 10.706707 3.509047 7.895143 29 C 4.216240 7.442568 9.574870 3.511966 6.817245 30 C 5.065679 8.563269 10.612157 2.595417 7.902053 31 C 6.467325 9.690609 11.755368 1.159536 9.222292 32 H 3.326908 4.964705 5.975085 10.935293 2.142043 33 H 2.936210 2.715478 4.201364 9.316635 2.161851 34 H 3.958011 3.303872 3.918313 10.946997 2.197093 35 H 2.795663 5.325169 7.103162 9.321100 2.823315 36 H 4.062457 5.509102 6.830691 11.069803 2.769258 37 H 3.273218 6.411139 7.882492 10.185810 3.500098 38 H 3.756169 2.001384 4.092850 9.610946 1.934247 39 H 5.236992 3.572323 4.858611 11.445104 2.706874 40 H 7.574288 5.905852 5.351409 15.008573 4.727034 41 H 7.550152 5.245215 5.600165 13.917828 4.710083 42 H 6.351596 3.227485 2.150390 12.850456 3.920030 43 H 3.354874 7.336253 8.706443 7.738178 5.801562 44 H 7.157141 2.100975 2.148626 11.960797 4.924214 45 H 4.091574 8.405189 10.096578 5.634336 7.117407 46 H 2.458062 5.626416 7.795242 5.655193 4.718282 47 H 5.835742 9.765885 11.626241 3.488179 8.885245 48 H 4.848430 7.527617 9.715969 3.493030 7.128460 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082932 0.000000 15 C 1.506900 2.890354 3.866468 2.493471 0.000000 16 C 3.174089 3.085127 1.393272 3.863931 4.489801 17 C 3.555963 3.645974 1.394717 3.616390 4.904884 18 C 3.670942 4.385967 5.882265 4.290339 2.217115 19 C 4.451205 4.387507 2.448527 4.884592 5.827835 20 C 4.733979 4.805455 2.437880 4.682198 6.159810 21 C 4.826382 2.529661 3.451425 6.031443 5.402821 22 C 3.915481 4.530417 6.172727 4.771739 2.436428 23 C 5.072799 5.079143 2.793636 5.204041 6.524032 24 C 4.935869 5.490909 7.009867 5.344578 3.583563 25 C 5.611928 3.472435 4.080327 6.529030 6.168007 26 C 6.158719 6.669459 8.315896 6.586319 4.723248 27 C 5.211494 5.672545 6.991408 5.420187 4.117480 28 C 7.349479 7.778536 9.410149 7.667366 5.971333 29 C 6.572347 6.939462 8.257723 6.687150 5.502445 30 C 7.529360 7.897935 9.386792 7.713422 6.299076 31 C 8.909711 9.220081 10.687392 9.026512 7.716495 32 H 1.094018 2.828860 2.627420 2.153141 2.111453 33 H 2.842765 1.091827 3.461256 4.173575 2.617418 34 H 2.742323 1.089220 2.867182 4.223691 3.050083 35 H 2.163913 4.176495 3.550946 1.090368 2.747184 36 H 2.171226 4.247187 2.714186 1.092635 3.446216 37 H 2.164487 4.705741 4.023704 1.092572 2.726993 38 H 3.221839 2.417875 2.722723 3.769859 3.749312 39 H 3.734444 3.886452 2.127910 3.601474 4.925732 40 H 5.168279 5.065820 3.424042 5.673224 6.472394 41 H 5.612477 5.716063 3.422344 5.377192 7.015082 42 H 4.980529 2.865936 3.743281 6.268882 5.552635 43 H 4.951116 5.401016 7.171634 5.816157 3.496374 44 H 6.468724 4.455439 4.879421 7.253235 7.020773 45 H 6.341747 6.891251 8.599828 6.866376 4.849571 46 H 4.559768 5.025251 6.126419 4.693507 3.710009 47 H 8.288353 8.705826 10.403395 8.627831 6.867911 48 H 7.036803 7.339317 8.492026 7.036258 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621697 6.789945 0.000000 19 C 1.383619 2.782380 7.983401 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487646 4.161103 6.813717 4.212248 4.793770 22 C 6.644313 7.271883 1.367388 7.998524 8.540136 23 C 2.365483 2.384967 8.628553 1.386205 1.385151 24 C 7.888439 7.760685 1.475648 9.242667 9.133609 25 C 4.662737 4.193647 7.295992 5.277361 4.855275 26 C 9.112962 9.125331 2.510954 10.478911 10.492749 27 C 8.055433 7.514516 2.481610 9.363055 8.893305 28 C 10.298870 10.110883 3.780990 11.657815 11.491553 29 C 9.372067 8.678062 3.761301 10.661684 10.045543 30 C 10.417490 9.913679 4.270408 11.743438 11.291783 31 C 11.764041 11.132017 5.706262 13.075062 12.499819 32 H 2.754741 3.832065 4.311445 3.978488 4.800772 33 H 4.136269 4.474360 3.591186 5.461129 5.727013 34 H 2.925698 4.169652 4.659807 4.208705 5.169070 35 H 4.587805 3.832096 4.098124 5.611660 4.994779 36 H 3.412816 2.987132 5.353027 4.197474 3.843644 37 H 4.583977 4.616387 4.323878 5.549629 5.573305 38 H 4.000695 2.892915 4.896595 5.052340 4.206133 39 H 3.348493 1.083079 6.577574 3.865397 2.147660 40 H 2.151835 3.864704 8.638638 1.082374 3.408568 41 H 3.837791 2.163606 8.896305 3.398124 1.083080 42 H 3.383805 4.640776 7.060604 4.035262 5.154140 43 H 7.560147 8.308701 2.211073 8.903837 9.563794 44 H 5.548160 4.734366 8.026725 6.045172 5.287495 45 H 9.254175 9.528920 2.741255 10.620372 10.868868 46 H 7.274329 6.540520 2.666888 8.539929 7.911091 47 H 11.240577 11.147395 4.656993 12.607124 12.525801 48 H 9.695912 8.747350 4.628862 10.931760 10.082745 21 22 23 24 25 21 C 0.000000 22 C 6.862488 0.000000 23 C 4.793705 8.833710 0.000000 24 C 7.811227 2.540009 9.774905 0.000000 25 C 2.087925 7.700452 5.339129 7.992515 0.000000 26 C 8.931713 3.037011 11.082751 1.399785 9.188744 27 C 7.878927 3.763281 9.707799 1.399728 7.698500 28 C 9.957267 4.417220 12.178455 2.421144 10.001399 29 C 9.021540 4.947073 10.936445 2.420534 8.646792 30 C 9.999566 5.212817 12.114642 2.794989 9.757239 31 C 11.228901 6.624939 13.385383 4.230869 10.833893 32 H 4.830905 4.224763 4.834288 5.692923 5.969447 33 H 3.244511 3.825825 6.113912 4.578425 3.881779 34 H 2.647959 4.482018 5.158033 5.913741 4.134851 35 H 6.334691 4.872582 5.753828 4.900568 6.506168 36 H 6.022769 5.793868 4.352246 6.403371 6.492632 37 H 6.910357 4.664231 5.962946 5.391169 7.550670 38 H 3.711068 5.643492 5.102305 5.563325 3.195962 39 H 4.619186 7.250461 3.371471 7.377850 4.220319 40 H 4.692916 8.503465 2.160548 9.962320 5.997885 41 H 5.606955 9.411274 2.142773 9.805368 5.342034 42 H 1.080417 6.904656 4.870580 8.178579 3.147410 43 H 7.598901 1.079762 9.802715 2.944437 8.502086 44 H 3.131663 8.541792 5.902462 8.587422 1.080221 45 H 9.148734 2.750417 11.338875 2.161119 9.630529 46 H 7.193575 4.020114 8.789928 2.144556 6.896767 47 H 10.856490 5.083087 13.175911 3.404638 10.961748 48 H 9.290860 5.885385 11.076373 3.404059 8.677906 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138671 8.075136 7.516937 8.387212 33 H 5.718905 4.781791 6.787765 6.016529 6.917029 34 H 6.978616 6.316794 8.182768 7.624292 8.468878 35 H 6.199240 4.730618 7.145883 5.910338 7.024080 36 H 7.666253 6.397397 8.729699 7.633881 8.718015 37 H 6.498507 5.637163 7.608752 6.883577 7.779272 38 H 6.920274 5.145074 7.755591 6.216113 7.451828 39 H 8.770520 6.954165 9.648411 8.025159 9.319320 40 H 11.140769 10.190230 12.368422 11.516057 12.542578 41 H 11.187057 9.438279 12.113410 10.512167 11.808688 42 H 9.231458 8.412879 10.340206 9.614119 10.515648 43 H 2.935188 4.300485 4.264965 5.302328 5.289535 44 H 9.786384 8.143518 10.491226 8.971971 10.120419 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793689 0.000000 33 H 8.229844 3.324483 0.000000 34 H 9.832349 2.600310 1.779572 0.000000 35 H 8.272730 3.058828 4.255722 4.717506 0.000000 36 H 10.003898 2.497818 4.736514 4.539449 1.776682 37 H 9.097555 2.479705 4.891966 4.857301 1.774825 38 H 8.616340 4.034446 2.553442 3.474544 3.463093 39 H 10.468853 4.281085 4.507415 4.623636 3.497841 40 H 13.900850 4.514715 6.141012 4.682636 6.493117 41 H 12.953331 5.773594 6.576038 6.170918 5.545554 42 H 11.793857 4.750611 3.640971 2.545055 6.731800 43 H 6.630679 5.161706 4.657617 5.256091 5.931002 44 H 11.101149 6.907146 4.770755 5.186336 7.115284 45 H 4.585070 6.837372 5.980143 7.034224 6.637983 46 H 4.601957 5.569605 4.236693 5.782585 3.917313 47 H 2.672986 8.953390 7.704779 9.042261 8.149799 48 H 2.675109 8.045870 6.467157 8.129120 6.150838 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967251 4.805642 0.000000 39 H 3.106236 4.656201 2.418276 0.000000 40 H 5.015861 6.213966 6.027258 4.947688 0.000000 41 H 4.496415 6.265198 4.757434 2.498573 4.295687 42 H 6.249185 7.040889 4.525799 5.268850 4.283322 43 H 6.834171 5.632803 6.630841 8.308554 9.340954 44 H 7.179364 8.307599 3.721488 4.599609 6.795826 45 H 7.954355 6.669009 7.476440 9.284419 11.194593 46 H 5.593498 5.068654 4.187198 5.924881 9.419233 47 H 9.702683 8.500460 8.802339 10.710313 13.280708 48 H 7.897221 7.324843 6.270262 7.989296 11.843359 41 42 43 44 45 41 H 0.000000 42 H 6.057123 0.000000 43 H 10.454117 7.573246 0.000000 44 H 5.576969 4.162660 9.346152 0.000000 45 H 11.632316 9.326089 2.300780 10.309547 0.000000 46 H 8.412646 7.795701 4.762613 7.313186 4.292191 47 H 13.167650 11.193263 4.724824 11.460997 2.458077 48 H 10.446752 9.977303 6.318517 8.879949 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832814 0.0629473 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0767514694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0345679433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2819 2624. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2981 209. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000031 -0.000001461 -0.000000844 2 9 0.000000027 -0.000000979 -0.000000422 3 9 -0.000000023 0.000000740 -0.000000369 4 8 -0.000000008 0.000000697 0.000000171 5 7 0.000000202 -0.000000393 0.000000992 6 7 0.000000070 -0.000000121 -0.000000498 7 7 -0.000000175 0.000000214 0.000001596 8 7 -0.000000052 -0.000000212 0.000001924 9 7 -0.000000041 0.000000937 0.000000520 10 6 0.000000003 0.000000071 -0.000000058 11 6 0.000000033 -0.000000186 -0.000000810 12 6 -0.000000024 -0.000000503 0.000000516 13 6 0.000000008 0.000000241 -0.000000154 14 6 -0.000000005 0.000000483 -0.000001337 15 6 0.000000029 -0.000000496 -0.000000763 16 6 0.000000025 -0.000000304 -0.000000243 17 6 -0.000000066 0.000000937 -0.000000104 18 6 -0.000000006 -0.000000564 -0.000000500 19 6 -0.000000037 -0.000000124 -0.000000410 20 6 -0.000000007 0.000001118 -0.000000107 21 6 0.000000010 -0.000000735 0.000001529 22 6 0.000000081 -0.000001331 -0.000000800 23 6 0.000000011 0.000000595 -0.000000342 24 6 -0.000000053 -0.000000296 -0.000000317 25 6 0.000000106 0.000000098 0.000002151 26 6 -0.000000040 -0.000000705 -0.000000421 27 6 -0.000000052 0.000000400 0.000000063 28 6 0.000000021 -0.000000431 -0.000000088 29 6 -0.000000166 0.000000771 0.000000152 30 6 -0.000000015 0.000000331 0.000000168 31 6 0.000000162 0.000000695 0.000000239 32 1 -0.000000005 -0.000000596 -0.000001009 33 1 0.000000008 -0.000000614 0.000000640 34 1 0.000000015 -0.000001101 0.000000348 35 1 -0.000000011 0.000000902 -0.000001126 36 1 -0.000000025 0.000000719 -0.000001403 37 1 -0.000000004 0.000000302 -0.000001863 38 1 -0.000000017 0.000000733 0.000000720 39 1 -0.000000031 0.000001347 0.000000091 40 1 0.000000008 -0.000000558 -0.000000523 41 1 -0.000000031 0.000001669 -0.000000030 42 1 -0.000000015 -0.000001260 0.000001359 43 1 0.000000030 -0.000001780 -0.000000711 44 1 -0.000000033 0.000000612 0.000002514 45 1 0.000000040 -0.000001241 -0.000000660 46 1 0.000000009 0.000000741 0.000000074 47 1 0.000000035 -0.000000686 -0.000000271 48 1 -0.000000022 0.000001325 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002514 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000062 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 83 85 88 165 DE= 2.05D-11 DEPred=-3.22D-11 R=-6.35D-01 Trust test=-6.35D-01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00286 0.00372 0.00449 0.00472 Eigenvalues --- 0.00621 0.01075 0.01223 0.01525 0.01599 Eigenvalues --- 0.01745 0.01834 0.01947 0.01997 0.02102 Eigenvalues --- 0.02149 0.02165 0.02172 0.02182 0.02191 Eigenvalues --- 0.02210 0.02213 0.02221 0.02243 0.02273 Eigenvalues --- 0.02281 0.02284 0.02351 0.02409 0.02475 Eigenvalues --- 0.02520 0.03020 0.03361 0.03894 0.04783 Eigenvalues --- 0.04904 0.05102 0.05362 0.05598 0.05686 Eigenvalues --- 0.05733 0.05870 0.06472 0.06775 0.07907 Eigenvalues --- 0.08072 0.08284 0.09208 0.09357 0.12263 Eigenvalues --- 0.13501 0.14256 0.15262 0.15665 0.15685 Eigenvalues --- 0.15911 0.15961 0.15981 0.15992 0.16005 Eigenvalues --- 0.16018 0.16040 0.16103 0.16516 0.16773 Eigenvalues --- 0.17578 0.19060 0.20447 0.21490 0.21917 Eigenvalues --- 0.22462 0.22734 0.22822 0.23452 0.23812 Eigenvalues --- 0.24183 0.24252 0.24548 0.24877 0.25257 Eigenvalues --- 0.25571 0.25902 0.26439 0.26984 0.27233 Eigenvalues --- 0.28327 0.29021 0.29776 0.31304 0.31409 Eigenvalues --- 0.32462 0.33065 0.33864 0.34064 0.34378 Eigenvalues --- 0.34535 0.34622 0.34834 0.34858 0.35267 Eigenvalues --- 0.35411 0.35485 0.35532 0.35545 0.35642 Eigenvalues --- 0.35679 0.35786 0.36028 0.36276 0.36521 Eigenvalues --- 0.37098 0.38629 0.41697 0.42285 0.42459 Eigenvalues --- 0.43038 0.43821 0.44159 0.45964 0.46268 Eigenvalues --- 0.46783 0.46953 0.47435 0.47682 0.47881 Eigenvalues --- 0.48578 0.49376 0.49606 0.50478 0.51615 Eigenvalues --- 0.52801 0.53536 0.55138 0.56262 0.60942 Eigenvalues --- 0.63082 0.64955 1.27582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.04131657D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59062 0.40938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.838515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719628 2.594780 2 9 0 -3.548515 -0.954887 1.778510 3 9 0 -6.994516 -0.945104 -1.383044 4 8 0 -0.814690 0.222631 -1.277999 5 7 0 -2.097992 2.014388 0.698616 6 7 0 1.549823 -1.063081 0.252814 7 7 0 -1.832718 2.723093 -0.422864 8 7 0 -3.638195 3.568425 0.633429 9 7 0 8.612185 1.019579 -1.665225 10 6 0 -1.509667 -0.228767 -0.144012 11 6 0 -0.881535 -1.592029 0.276929 12 6 0 -1.347364 0.810990 0.992422 13 6 0 -2.997372 -0.431832 -0.467397 14 6 0 -0.813209 -2.562869 -0.906247 15 6 0 0.483079 -1.423703 0.893569 16 6 0 -3.942581 -0.781230 0.494740 17 6 0 -3.470296 -0.266393 -1.769014 18 6 0 2.649749 -0.992327 1.080795 19 6 0 -5.287163 -0.959133 0.221149 20 6 0 -4.810803 -0.435666 -2.096724 21 6 0 -3.181712 2.524939 1.303437 22 6 0 2.404307 -1.311016 2.387679 23 6 0 -5.698465 -0.778927 -1.090308 24 6 0 3.943172 -0.575759 0.505410 25 6 0 -2.782903 3.642511 -0.414531 26 6 0 5.141590 -0.713939 1.215408 27 6 0 3.975187 -0.026295 -0.781565 28 6 0 6.343834 -0.303484 0.662328 29 6 0 5.172831 0.385549 -1.344675 30 6 0 6.363310 0.250327 -0.622630 31 6 0 7.607185 0.675740 -1.200172 32 1 0 -1.539498 -2.010866 1.044089 33 1 0 -0.290358 1.069797 1.080984 34 1 0 -1.705054 0.422711 1.945155 35 1 0 -0.146051 -2.170438 -1.674232 36 1 0 -1.805627 -2.709178 -1.339319 37 1 0 -0.434439 -3.531908 -0.572763 38 1 0 -0.993030 1.173825 -1.371667 39 1 0 -2.753552 -0.004734 -2.537697 40 1 0 -5.985369 -1.226485 1.003813 41 1 0 -5.166812 -0.304907 -3.111230 42 1 0 -3.589853 2.111598 2.214409 43 1 0 3.087504 -1.315949 3.223803 44 1 0 -2.853529 4.391716 -1.189503 45 1 0 5.144375 -1.157825 2.205041 46 1 0 3.046728 0.073250 -1.331516 47 1 0 7.268805 -0.414866 1.216630 48 1 0 5.191348 0.812973 -2.340833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441135 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606229 4.266449 6.290063 0.000000 5 N 5.064215 3.476604 6.088337 2.960449 0.000000 6 N 2.560556 5.322829 8.700327 3.096347 4.793340 7 N 5.959159 4.617092 6.404825 2.831951 1.352905 8 N 7.145759 4.666862 5.975199 4.777036 2.188951 9 N 9.352722 12.792202 15.732410 9.468424 11.012959 10 C 3.850622 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126256 6.367304 2.390660 3.829338 12 C 3.656259 2.929389 6.373150 2.405144 1.448424 13 C 5.007401 2.370958 4.132677 2.418573 2.855251 14 C 3.925579 4.156372 6.407266 2.810198 5.017722 15 C 1.747183 4.154113 7.831121 3.018332 4.303534 16 C 5.225512 1.354072 3.587092 3.732833 3.355526 17 C 6.241867 3.614563 3.609674 2.744537 3.629653 18 C 2.536185 6.237523 9.954124 4.363757 5.632712 19 C 6.530945 2.334156 2.342795 4.862820 4.386412 20 C 7.387507 4.108576 2.353183 4.131899 4.601743 21 C 5.927731 3.531208 5.813421 4.191328 1.341984 22 C 1.717087 5.994498 10.133613 5.113825 5.846532 23 C 7.486019 3.589340 1.339051 4.988948 4.895535 24 C 3.984185 7.608540 11.105660 5.143464 6.575853 25 C 7.091266 5.150889 6.302533 4.039186 2.087819 26 C 4.712210 8.711662 12.413318 6.524685 7.753862 27 C 4.967135 8.001397 11.024535 4.821964 6.575623 28 C 6.085796 9.976410 13.509508 7.435465 8.754328 29 C 6.286281 9.360177 12.239953 5.990108 7.726125 30 C 6.763713 10.269483 13.432752 7.207910 8.743639 31 C 8.195602 11.661094 14.692524 8.434414 9.979370 32 H 2.780067 2.385501 6.064985 3.302415 4.078472 33 H 3.339713 3.898907 7.421388 2.560745 2.075090 34 H 3.322085 2.307357 6.397361 3.349850 2.059537 35 H 4.385160 4.997574 6.963312 2.516119 5.191651 36 H 4.794246 3.979453 5.480734 3.095354 5.152740 37 H 3.836573 4.676215 7.098079 3.839077 5.928339 38 H 5.209706 4.580996 6.364576 0.972290 2.492701 39 H 6.446258 4.490478 4.494808 2.323299 3.870443 40 H 6.937740 2.571416 2.606653 5.834597 5.070316 41 H 8.340397 5.191427 2.595570 4.751841 5.414029 42 H 5.801084 3.097587 5.820381 4.844238 2.129021 43 H 2.454607 6.801175 11.090883 6.153094 6.660110 44 H 8.040574 6.154533 6.757728 4.641763 3.128502 45 H 4.447790 8.705714 12.659869 7.039012 8.048859 46 H 4.889548 7.363868 10.092883 3.864677 5.861535 47 H 6.789964 10.845355 14.507990 8.483659 9.690536 48 H 7.106669 9.822398 12.349230 6.127855 7.988499 6 7 8 9 10 6 N 0.000000 7 N 5.121839 0.000000 8 N 6.965001 2.256122 0.000000 9 N 7.608765 10.655581 12.722116 0.000000 10 C 3.195940 2.982549 4.421957 10.311370 0.000000 11 C 2.488346 4.473783 5.861446 10.036093 1.558918 12 C 3.528860 2.427909 3.602809 10.310151 1.548845 13 C 4.646952 3.363325 4.198157 11.761088 1.535929 14 C 3.029308 5.405040 6.924155 10.111777 2.552272 15 C 1.295592 4.928674 6.478728 8.865631 2.544698 16 C 5.504950 4.192112 4.362498 12.865866 2.575323 17 C 5.470292 3.664807 4.528328 12.151167 2.546785 18 C 1.378549 6.013140 7.780671 6.865787 4.402718 19 C 6.837849 5.089865 4.836099 14.165648 3.864744 20 C 6.809666 4.652802 4.986130 13.508536 3.841014 21 C 6.030350 2.199810 1.321419 12.254594 3.531818 22 C 2.312847 6.490421 7.962296 7.771451 4.785386 23 C 7.377154 5.258672 5.110328 14.434676 4.329455 24 C 2.455485 6.716027 8.641051 5.390403 5.502327 25 C 6.431210 1.322215 1.354708 11.759764 4.084251 26 C 3.734873 7.945948 9.785803 4.831993 6.806074 27 C 2.833241 6.435803 8.537435 4.834920 5.525495 28 C 4.871061 8.786001 10.706699 3.509047 7.895141 29 C 4.216240 7.442551 9.574850 3.511966 6.817240 30 C 5.065679 8.563256 10.612142 2.595417 7.902049 31 C 6.467325 9.690594 11.755351 1.159536 9.222288 32 H 3.326908 4.964705 5.975086 10.935293 2.142044 33 H 2.936205 2.715478 4.201364 9.316622 2.161851 34 H 3.958007 3.303872 3.918313 10.946986 2.197093 35 H 2.795664 5.325168 7.103162 9.321104 2.823315 36 H 4.062458 5.509101 6.830691 11.069808 2.769258 37 H 3.273222 6.411138 7.882492 10.185819 3.500098 38 H 3.756167 2.001383 4.092849 9.610938 1.934247 39 H 5.236992 3.572323 4.858611 11.445104 2.706874 40 H 7.574287 5.905852 5.351409 15.008570 4.727034 41 H 7.550153 5.245215 5.600165 13.917828 4.710083 42 H 6.351591 3.227485 2.150390 12.850439 3.920030 43 H 3.354874 7.336254 8.706444 7.738177 5.801562 44 H 7.157136 2.100975 2.148626 11.960778 4.924214 45 H 4.091573 8.405191 10.096580 5.634336 7.117407 46 H 2.458063 5.626394 7.795220 5.655193 4.718275 47 H 5.835741 9.765882 11.626236 3.488179 8.885244 48 H 4.848431 7.527594 9.715944 3.493030 7.128453 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082933 0.000000 15 C 1.506900 2.890354 3.866468 2.493471 0.000000 16 C 3.174089 3.085127 1.393272 3.863932 4.489800 17 C 3.555964 3.645974 1.394717 3.616391 4.904884 18 C 3.670941 4.385964 5.882264 4.290340 2.217115 19 C 4.451205 4.387506 2.448527 4.884594 5.827835 20 C 4.733979 4.805454 2.437880 4.682200 6.159810 21 C 4.826382 2.529661 3.451425 6.031443 5.402820 22 C 3.915481 4.530417 6.172726 4.771739 2.436427 23 C 5.072799 5.079142 2.793636 5.204043 6.524032 24 C 4.935869 5.490903 7.009865 5.344580 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168006 26 C 6.158719 6.669456 8.315895 6.586318 4.723248 27 C 5.211495 5.672533 6.991405 5.420193 4.117481 28 C 7.349479 7.778531 9.410147 7.667367 5.971333 29 C 6.572347 6.939449 8.257720 6.687156 5.502445 30 C 7.529360 7.897926 9.386789 7.713426 6.299076 31 C 8.909711 9.220070 10.687389 9.026517 7.716495 32 H 1.094018 2.828861 2.627420 2.153141 2.111453 33 H 2.842765 1.091827 3.461256 4.173574 2.617417 34 H 2.742323 1.089221 2.867182 4.223691 3.050082 35 H 2.163913 4.176495 3.550948 1.090368 2.747184 36 H 2.171226 4.247187 2.714187 1.092635 3.446216 37 H 2.164487 4.705741 4.023705 1.092572 2.726994 38 H 3.221839 2.417875 2.722723 3.769859 3.749313 39 H 3.734444 3.886452 2.127910 3.601474 4.925732 40 H 5.168279 5.065820 3.424042 5.673227 6.472393 41 H 5.612477 5.716063 3.422344 5.377193 7.015083 42 H 4.980529 2.865937 3.743281 6.268883 5.552634 43 H 4.951116 5.401016 7.171633 5.816157 3.496374 44 H 6.468724 4.455439 4.879421 7.253234 7.020773 45 H 6.341746 6.891252 8.599827 6.866372 4.849570 46 H 4.559770 5.025236 6.126414 4.693516 3.710010 47 H 8.288352 8.705823 10.403394 8.627831 6.867911 48 H 7.036804 7.339301 8.492021 7.036266 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621695 6.789945 0.000000 19 C 1.383619 2.782380 7.983400 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487646 4.161103 6.813712 4.212248 4.793769 22 C 6.644312 7.271884 1.367388 7.998523 8.540136 23 C 2.365483 2.384967 8.628553 1.386205 1.385151 24 C 7.888436 7.760684 1.475648 9.242665 9.133609 25 C 4.662737 4.193646 7.295988 5.277361 4.855274 26 C 9.112961 9.125330 2.510954 10.478910 10.492749 27 C 8.055429 7.514514 2.481610 9.363052 8.893304 28 C 10.298867 10.110883 3.780989 11.657813 11.491552 29 C 9.372062 8.678061 3.761301 10.661681 10.045542 30 C 10.417486 9.913678 4.270408 11.743436 11.291783 31 C 11.764037 11.132016 5.706262 13.075059 12.499818 32 H 2.754741 3.832064 4.311445 3.978488 4.800771 33 H 4.136269 4.474360 3.591182 5.461129 5.727013 34 H 2.925697 4.169651 4.659803 4.208704 5.169069 35 H 4.587807 3.832098 4.098124 5.611663 4.994782 36 H 3.412818 2.987132 5.353027 4.197477 3.843645 37 H 4.583978 4.616387 4.323881 5.549630 5.573306 38 H 4.000695 2.892915 4.896594 5.052340 4.206134 39 H 3.348493 1.083079 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638636 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383805 4.640776 7.060600 4.035262 5.154139 43 H 7.560146 8.308702 2.211073 8.903835 9.563794 44 H 5.548160 4.734366 8.026721 6.045172 5.287494 45 H 9.254174 9.528920 2.741254 10.620371 10.868867 46 H 7.274324 6.540518 2.666888 8.539925 7.911090 47 H 11.240575 11.147395 4.656993 12.607122 12.525801 48 H 9.695907 8.747347 4.628862 10.931756 10.082744 21 22 23 24 25 21 C 0.000000 22 C 6.862488 0.000000 23 C 4.793704 8.833710 0.000000 24 C 7.811219 2.540009 9.774904 0.000000 25 C 2.087925 7.700452 5.339128 7.992507 0.000000 26 C 8.931709 3.037011 11.082750 1.399785 9.188740 27 C 7.878911 3.763280 9.707797 1.399728 7.698483 28 C 9.957260 4.417220 12.178454 2.421144 10.001392 29 C 9.021522 4.947072 10.936443 2.420534 8.646772 30 C 9.999552 5.212817 12.114641 2.794989 9.757225 31 C 11.228886 6.624939 13.385382 4.230869 10.833877 32 H 4.830906 4.224762 4.834288 5.692923 5.969447 33 H 3.244511 3.825825 6.113912 4.578418 3.881779 34 H 2.647959 4.482017 5.158033 5.913734 4.134851 35 H 6.334692 4.872581 5.753831 4.900570 6.506168 36 H 6.022770 5.793868 4.352249 6.403373 6.492631 37 H 6.910357 4.664231 5.962947 5.391173 7.550670 38 H 3.711067 5.643493 5.102305 5.563322 3.195961 39 H 4.619186 7.250462 3.371472 7.377850 4.220319 40 H 4.692916 8.503464 2.160548 9.962318 5.997885 41 H 5.606955 9.411275 2.142773 9.805368 5.342033 42 H 1.080417 6.904655 4.870579 8.178571 3.147410 43 H 7.598901 1.079762 9.802714 2.944437 8.502087 44 H 3.131663 8.541793 5.902461 8.587414 1.080221 45 H 9.148736 2.750418 11.338875 2.161119 9.630531 46 H 7.193555 4.020113 8.789926 2.144556 6.896745 47 H 10.856486 5.083088 13.175910 3.404638 10.961744 48 H 9.290838 5.885384 11.076371 3.404059 8.677880 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138671 8.075136 7.516938 8.387212 33 H 5.718902 4.781776 6.787759 6.016514 6.917017 34 H 6.978612 6.316783 8.182762 7.624280 8.468868 35 H 6.199238 4.730625 7.145883 5.910345 7.024084 36 H 7.666252 6.397402 8.729700 7.633887 8.718018 37 H 6.498508 5.637174 7.608755 6.883589 7.779279 38 H 6.920273 5.145065 7.755589 6.216104 7.451822 39 H 8.770521 6.954164 9.648411 8.025158 9.319320 40 H 11.140767 10.190227 12.368420 11.516053 12.542575 41 H 11.187057 9.438279 12.113410 10.512167 11.808689 42 H 9.231455 8.412864 10.340199 9.614102 10.515635 43 H 2.935189 4.300484 4.264965 5.302327 5.289534 44 H 9.786380 8.143501 10.491219 8.971951 10.120404 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229832 3.324484 0.000000 34 H 9.832339 2.600312 1.779572 0.000000 35 H 8.272734 3.058828 4.255721 4.717507 0.000000 36 H 10.003902 2.497819 4.736513 4.539450 1.776682 37 H 9.097563 2.479705 4.891966 4.857302 1.774825 38 H 8.616333 4.034446 2.553442 3.474544 3.463093 39 H 10.468853 4.281084 4.507415 4.623636 3.497843 40 H 13.900847 4.514715 6.141012 4.682635 6.493120 41 H 12.953332 5.773593 6.576038 6.170917 5.545558 42 H 11.793842 4.750612 3.640971 2.545055 6.731800 43 H 6.630678 5.161706 4.657618 5.256090 5.931001 44 H 11.101131 6.907146 4.770755 5.186336 7.115284 45 H 4.585070 6.837371 5.980144 7.034224 6.637978 46 H 4.601957 5.569606 4.236674 5.782571 3.917324 47 H 2.672986 8.953389 7.704775 9.042257 8.149798 48 H 2.675109 8.045871 6.467139 8.129105 6.150847 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967249 4.805642 0.000000 39 H 3.106234 4.656201 2.418277 0.000000 40 H 5.015864 6.213968 6.027258 4.947688 0.000000 41 H 4.496416 6.265198 4.757434 2.498573 4.295687 42 H 6.249186 7.040890 4.525798 5.268849 4.283321 43 H 6.834171 5.632803 6.630843 8.308556 9.340952 44 H 7.179362 8.307598 3.721487 4.599608 6.795826 45 H 7.954351 6.669005 7.476441 9.284419 11.194591 46 H 5.593506 5.068668 4.187186 5.924880 9.419228 47 H 9.702682 8.500462 8.802337 10.710314 13.280706 48 H 7.897229 7.324858 6.270250 7.989295 11.843355 41 42 43 44 45 41 H 0.000000 42 H 6.057122 0.000000 43 H 10.454118 7.573245 0.000000 44 H 5.576969 4.162660 9.346153 0.000000 45 H 11.632316 9.326090 2.300782 10.309549 0.000000 46 H 8.412647 7.795682 4.762611 7.313163 4.292191 47 H 13.167651 11.193258 4.724825 11.460993 2.458077 48 H 10.446753 9.977282 6.318515 8.879922 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832813 0.0629474 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0770056257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0348220951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3447 3030. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000010 -0.000001443 -0.000000830 2 9 0.000000017 -0.000000999 -0.000000422 3 9 -0.000000007 0.000000717 -0.000000372 4 8 -0.000000016 0.000000716 0.000000173 5 7 0.000000281 -0.000000390 0.000000882 6 7 0.000000110 -0.000000123 -0.000000462 7 7 -0.000000190 0.000000309 0.000001696 8 7 -0.000000087 -0.000000166 0.000001879 9 7 -0.000000002 0.000000887 0.000000488 10 6 0.000000030 0.000000095 -0.000000065 11 6 0.000000024 -0.000000202 -0.000000819 12 6 -0.000000018 -0.000000489 0.000000532 13 6 0.000000040 0.000000263 -0.000000200 14 6 -0.000000000 0.000000471 -0.000001340 15 6 0.000000028 -0.000000487 -0.000000767 16 6 0.000000014 -0.000000312 -0.000000177 17 6 -0.000000089 0.000000968 -0.000000128 18 6 -0.000000007 -0.000000596 -0.000000532 19 6 -0.000000049 -0.000000159 -0.000000429 20 6 -0.000000017 0.000001122 -0.000000086 21 6 -0.000000043 -0.000000795 0.000001553 22 6 0.000000091 -0.000001277 -0.000000815 23 6 0.000000020 0.000000595 -0.000000378 24 6 -0.000000067 -0.000000277 -0.000000308 25 6 0.000000167 0.000000025 0.000002124 26 6 -0.000000047 -0.000000621 -0.000000414 27 6 -0.000000041 0.000000352 0.000000064 28 6 0.000000007 -0.000000359 -0.000000107 29 6 -0.000000101 0.000000681 0.000000153 30 6 0.000000022 0.000000323 0.000000126 31 6 0.000000028 0.000000688 0.000000310 32 1 -0.000000009 -0.000000597 -0.000001003 33 1 0.000000005 -0.000000616 0.000000642 34 1 0.000000004 -0.000001118 0.000000360 35 1 -0.000000016 0.000000913 -0.000001128 36 1 -0.000000029 0.000000714 -0.000001402 37 1 -0.000000001 0.000000305 -0.000001864 38 1 -0.000000025 0.000000720 0.000000725 39 1 -0.000000030 0.000001374 0.000000109 40 1 0.000000010 -0.000000582 -0.000000523 41 1 -0.000000028 0.000001676 -0.000000018 42 1 -0.000000044 -0.000001284 0.000001381 43 1 0.000000024 -0.000001779 -0.000000707 44 1 -0.000000037 0.000000623 0.000002525 45 1 0.000000034 -0.000001170 -0.000000626 46 1 0.000000027 0.000000690 0.000000053 47 1 0.000000018 -0.000000635 -0.000000251 48 1 -0.000000014 0.000001246 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002525 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000061 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 83 85 88 166 DE= -2.00D-11 DEPred=-9.84D-12 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00267 0.00380 0.00466 0.00492 Eigenvalues --- 0.00620 0.01052 0.01154 0.01522 0.01615 Eigenvalues --- 0.01734 0.01832 0.01957 0.01997 0.02102 Eigenvalues --- 0.02148 0.02162 0.02171 0.02180 0.02194 Eigenvalues --- 0.02209 0.02213 0.02228 0.02243 0.02273 Eigenvalues --- 0.02280 0.02285 0.02350 0.02425 0.02469 Eigenvalues --- 0.02521 0.03024 0.03402 0.03877 0.04782 Eigenvalues --- 0.04920 0.05120 0.05423 0.05600 0.05683 Eigenvalues --- 0.05753 0.05889 0.06452 0.06806 0.07654 Eigenvalues --- 0.08184 0.08306 0.09230 0.10469 0.12347 Eigenvalues --- 0.13241 0.14146 0.15249 0.15662 0.15701 Eigenvalues --- 0.15896 0.15966 0.15981 0.15997 0.16006 Eigenvalues --- 0.16020 0.16053 0.16114 0.16444 0.16787 Eigenvalues --- 0.17626 0.18815 0.20278 0.21797 0.21912 Eigenvalues --- 0.22476 0.22763 0.22870 0.23422 0.23795 Eigenvalues --- 0.24198 0.24338 0.24538 0.24878 0.25190 Eigenvalues --- 0.25637 0.25917 0.26447 0.26920 0.27226 Eigenvalues --- 0.28310 0.28598 0.29713 0.31304 0.31409 Eigenvalues --- 0.32195 0.33054 0.33861 0.34100 0.34450 Eigenvalues --- 0.34571 0.34698 0.34780 0.34852 0.35258 Eigenvalues --- 0.35409 0.35493 0.35521 0.35641 0.35652 Eigenvalues --- 0.35693 0.35892 0.36197 0.36220 0.36451 Eigenvalues --- 0.36863 0.38738 0.41453 0.42286 0.42864 Eigenvalues --- 0.43285 0.44022 0.44180 0.45888 0.46275 Eigenvalues --- 0.46761 0.47059 0.47428 0.47867 0.48067 Eigenvalues --- 0.48807 0.49299 0.49727 0.50152 0.51587 Eigenvalues --- 0.52938 0.53524 0.55256 0.56223 0.60776 Eigenvalues --- 0.63656 0.67758 1.27824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-9.95205746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50783 0.49217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.199881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719633 2.594779 2 9 0 -3.548516 -0.954888 1.778509 3 9 0 -6.994515 -0.945106 -1.383046 4 8 0 -0.814690 0.222633 -1.277997 5 7 0 -2.097992 2.014388 0.698618 6 7 0 1.549823 -1.063079 0.252814 7 7 0 -1.832717 2.723094 -0.422861 8 7 0 -3.638194 3.568426 0.633432 9 7 0 8.612184 1.019577 -1.665227 10 6 0 -1.509668 -0.228766 -0.144011 11 6 0 -0.881535 -1.592028 0.276928 12 6 0 -1.347365 0.810990 0.992424 13 6 0 -2.997372 -0.431831 -0.467397 14 6 0 -0.813209 -2.562868 -0.906248 15 6 0 0.483079 -1.423703 0.893569 16 6 0 -3.942582 -0.781230 0.494739 17 6 0 -3.470296 -0.266393 -1.769014 18 6 0 2.649750 -0.992328 1.080795 19 6 0 -5.287163 -0.959134 0.221148 20 6 0 -4.810802 -0.435666 -2.096725 21 6 0 -3.181712 2.524940 1.303439 22 6 0 2.404307 -1.311020 2.387678 23 6 0 -5.698465 -0.778927 -1.090310 24 6 0 3.943171 -0.575759 0.505410 25 6 0 -2.782902 3.642513 -0.414528 26 6 0 5.141589 -0.713930 1.215411 27 6 0 3.975188 -0.026303 -0.781568 28 6 0 6.343833 -0.303476 0.662330 29 6 0 5.172831 0.385541 -1.344679 30 6 0 6.363310 0.250327 -0.622631 31 6 0 7.607184 0.675739 -1.200174 32 1 0 -1.539498 -2.010866 1.044089 33 1 0 -0.290359 1.069796 1.080987 34 1 0 -1.705056 0.422710 1.945156 35 1 0 -0.146052 -2.170435 -1.674233 36 1 0 -1.805627 -2.709177 -1.339319 37 1 0 -0.434438 -3.531906 -0.572765 38 1 0 -0.993030 1.173827 -1.371665 39 1 0 -2.753551 -0.004733 -2.537696 40 1 0 -5.985370 -1.226487 1.003811 41 1 0 -5.166810 -0.304907 -3.111231 42 1 0 -3.589854 2.111598 2.214411 43 1 0 3.087505 -1.315956 3.223802 44 1 0 -2.853527 4.391718 -1.189500 45 1 0 5.144374 -1.157810 2.205047 46 1 0 3.046730 0.073236 -1.331522 47 1 0 7.268803 -0.414852 1.216635 48 1 0 5.191349 0.812958 -2.340839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441137 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606229 4.266449 6.290063 0.000000 5 N 5.064218 3.476605 6.088339 2.960449 0.000000 6 N 2.560556 5.322829 8.700326 3.096346 4.793339 7 N 5.959161 4.617093 6.404827 2.831951 1.352904 8 N 7.145763 4.666863 5.975203 4.777036 2.188951 9 N 9.352723 12.792203 15.732409 9.468423 11.012960 10 C 3.850623 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126257 6.367304 2.390660 3.829338 12 C 3.656262 2.929389 6.373150 2.405145 1.448424 13 C 5.007402 2.370958 4.132677 2.418573 2.855252 14 C 3.925578 4.156372 6.407265 2.810198 5.017722 15 C 1.747183 4.154114 7.831120 3.018332 4.303534 16 C 5.225513 1.354072 3.587092 3.732833 3.355527 17 C 6.241867 3.614563 3.609674 2.744537 3.629654 18 C 2.536185 6.237524 9.954124 4.363757 5.632712 19 C 6.530946 2.334156 2.342795 4.862820 4.386413 20 C 7.387507 4.108576 2.353183 4.131899 4.601745 21 C 5.927735 3.531209 5.813423 4.191328 1.341984 22 C 1.717087 5.994499 10.133614 5.113825 5.846534 23 C 7.486020 3.589341 1.339051 4.988948 4.895537 24 C 3.984185 7.608541 11.105660 5.143463 6.575853 25 C 7.091269 5.150890 6.302536 4.039185 2.087819 26 C 4.712210 8.711662 12.413317 6.524683 7.753859 27 C 4.967135 8.001399 11.024535 4.821964 6.575628 28 C 6.085796 9.976410 13.509507 7.435463 8.754326 29 C 6.286281 9.360179 12.239952 5.990108 7.726129 30 C 6.763714 10.269485 13.432751 7.207909 8.743640 31 C 8.195603 11.661095 14.692522 8.434413 9.979370 32 H 2.780067 2.385501 6.064985 3.302415 4.078472 33 H 3.339715 3.898907 7.421389 2.560745 2.075090 34 H 3.322088 2.307356 6.397361 3.349850 2.059537 35 H 4.385160 4.997574 6.963309 2.516119 5.191651 36 H 4.794244 3.979453 5.480732 3.095355 5.152740 37 H 3.836571 4.676216 7.098078 3.839077 5.928339 38 H 5.209707 4.580996 6.364576 0.972290 2.492700 39 H 6.446259 4.490478 4.494808 2.323299 3.870444 40 H 6.937742 2.571416 2.606653 5.834598 5.070318 41 H 8.340397 5.191427 2.595570 4.751841 5.414031 42 H 5.801088 3.097588 5.820383 4.844238 2.129021 43 H 2.454607 6.801177 11.090884 6.153095 6.660114 44 H 8.040576 6.154534 6.757732 4.641763 3.128502 45 H 4.447790 8.705714 12.659869 7.039010 8.048852 46 H 4.889548 7.363871 10.092882 3.864679 5.861544 47 H 6.789964 10.845355 14.507990 8.483657 9.690531 48 H 7.106670 9.822400 12.349228 6.127856 7.988506 6 7 8 9 10 6 N 0.000000 7 N 5.121838 0.000000 8 N 6.965000 2.256122 0.000000 9 N 7.608764 10.655581 12.722116 0.000000 10 C 3.195940 2.982549 4.421958 10.311370 0.000000 11 C 2.488346 4.473783 5.861446 10.036093 1.558918 12 C 3.528860 2.427909 3.602809 10.310152 1.548845 13 C 4.646951 3.363325 4.198159 11.761088 1.535929 14 C 3.029308 5.405040 6.924155 10.111775 2.552272 15 C 1.295592 4.928674 6.478728 8.865631 2.544698 16 C 5.504950 4.192113 4.362499 12.865866 2.575323 17 C 5.470291 3.664809 4.528330 12.151165 2.546785 18 C 1.378549 6.013140 7.780671 6.865787 4.402718 19 C 6.837849 5.089867 4.836101 14.165647 3.864744 20 C 6.809665 4.652804 4.986133 13.508534 3.841014 21 C 6.030350 2.199810 1.321419 12.254595 3.531819 22 C 2.312847 6.490422 7.962298 7.771452 4.785386 23 C 7.377154 5.258674 5.110331 14.434674 4.329455 24 C 2.455484 6.716026 8.641051 5.390403 5.502327 25 C 6.431209 1.322214 1.354708 11.759763 4.084251 26 C 3.734874 7.945943 9.785799 4.831993 6.806073 27 C 2.833240 6.435807 8.537440 4.834920 5.525496 28 C 4.871061 8.785997 10.706695 3.509047 7.895140 29 C 4.216239 7.442554 9.574855 3.511966 6.817240 30 C 5.065678 8.563256 10.612142 2.595417 7.902049 31 C 6.467325 9.690594 11.755351 1.159536 9.222288 32 H 3.326908 4.964705 5.975087 10.935293 2.142044 33 H 2.936204 2.715478 4.201364 9.316624 2.161851 34 H 3.958007 3.303872 3.918313 10.946989 2.197093 35 H 2.795665 5.325167 7.103161 9.321103 2.823315 36 H 4.062458 5.509101 6.830691 11.069806 2.769258 37 H 3.273222 6.411138 7.882492 10.185816 3.500098 38 H 3.756166 2.001383 4.092848 9.610938 1.934247 39 H 5.236991 3.572325 4.858612 11.445102 2.706874 40 H 7.574287 5.905854 5.351412 15.008570 4.727035 41 H 7.550152 5.245217 5.600168 13.917826 4.710083 42 H 6.351592 3.227485 2.150391 12.850442 3.920030 43 H 3.354874 7.336256 8.706447 7.738178 5.801564 44 H 7.157135 2.100975 2.148626 11.960777 4.924214 45 H 4.091575 8.405184 10.096573 5.634336 7.117406 46 H 2.458061 5.626403 7.795229 5.655193 4.718277 47 H 5.835742 9.765875 11.626229 3.488179 8.885242 48 H 4.848429 7.527600 9.715952 3.493030 7.128455 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082933 0.000000 15 C 1.506900 2.890354 3.866468 2.493471 0.000000 16 C 3.174089 3.085127 1.393272 3.863932 4.489800 17 C 3.555963 3.645975 1.394717 3.616390 4.904884 18 C 3.670941 4.385964 5.882264 4.290340 2.217115 19 C 4.451205 4.387507 2.448527 4.884593 5.827835 20 C 4.733978 4.805455 2.437880 4.682198 6.159810 21 C 4.826382 2.529661 3.451425 6.031444 5.402821 22 C 3.915480 4.530419 6.172727 4.771738 2.436427 23 C 5.072799 5.079143 2.793636 5.204041 6.524032 24 C 4.935868 5.490904 7.009865 5.344580 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168006 26 C 6.158719 6.669454 8.315894 6.586321 4.723248 27 C 5.211494 5.672537 6.991405 5.420189 4.117480 28 C 7.349479 7.778529 9.410147 7.667368 5.971333 29 C 6.572346 6.939453 8.257720 6.687152 5.502444 30 C 7.529359 7.897927 9.386789 7.713425 6.299076 31 C 8.909711 9.220072 10.687389 9.026516 7.716495 32 H 1.094018 2.828860 2.627420 2.153141 2.111453 33 H 2.842764 1.091827 3.461257 4.173574 2.617417 34 H 2.742323 1.089221 2.867182 4.223691 3.050083 35 H 2.163913 4.176495 3.550947 1.090368 2.747184 36 H 2.171226 4.247188 2.714186 1.092635 3.446216 37 H 2.164487 4.705741 4.023704 1.092572 2.726993 38 H 3.221838 2.417875 2.722723 3.769859 3.749312 39 H 3.734443 3.886453 2.127910 3.601473 4.925732 40 H 5.168280 5.065820 3.424042 5.673226 6.472394 41 H 5.612477 5.716063 3.422344 5.377191 7.015082 42 H 4.980530 2.865937 3.743282 6.268884 5.552636 43 H 4.951116 5.401019 7.171635 5.816156 3.496374 44 H 6.468724 4.455439 4.879421 7.253233 7.020772 45 H 6.341748 6.891248 8.599827 6.866377 4.849572 46 H 4.559767 5.025243 6.126415 4.693509 3.710009 47 H 8.288353 8.705820 10.403393 8.627834 6.867911 48 H 7.036802 7.339307 8.492022 7.036261 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621696 6.789945 0.000000 19 C 1.383619 2.782380 7.983400 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487647 4.161104 6.813713 4.212250 4.793771 22 C 6.644313 7.271884 1.367388 7.998524 8.540136 23 C 2.365483 2.384967 8.628553 1.386205 1.385151 24 C 7.888437 7.760683 1.475648 9.242665 9.133608 25 C 4.662738 4.193648 7.295988 5.277363 4.855277 26 C 9.112961 9.125329 2.510954 10.478910 10.492748 27 C 8.055430 7.514514 2.481610 9.363053 8.893303 28 C 10.298867 10.110882 3.780990 11.657813 11.491551 29 C 9.372063 8.678060 3.761301 10.661681 10.045541 30 C 10.417487 9.913677 4.270408 11.743435 11.291781 31 C 11.764038 11.132015 5.706262 13.075058 12.499817 32 H 2.754741 3.832064 4.311445 3.978488 4.800771 33 H 4.136269 4.474361 3.591183 5.461129 5.727014 34 H 2.925697 4.169651 4.659805 4.208704 5.169069 35 H 4.587806 3.832096 4.098124 5.611661 4.994779 36 H 3.412817 2.987131 5.353027 4.197475 3.843643 37 H 4.583978 4.616386 4.323879 5.549630 5.573304 38 H 4.000695 2.892916 4.896594 5.052341 4.206134 39 H 3.348493 1.083079 6.577574 3.865397 2.147660 40 H 2.151835 3.864704 8.638637 1.082374 3.408568 41 H 3.837791 2.163606 8.896305 3.398124 1.083080 42 H 3.383806 4.640777 7.060602 4.035263 5.154141 43 H 7.560147 8.308703 2.211073 8.903837 9.563795 44 H 5.548162 4.734368 8.026721 6.045174 5.287497 45 H 9.254173 9.528920 2.741255 10.620371 10.868867 46 H 7.274326 6.540517 2.666888 8.539926 7.911089 47 H 11.240574 11.147393 4.656993 12.607122 12.525800 48 H 9.695908 8.747346 4.628862 10.931756 10.082742 21 22 23 24 25 21 C 0.000000 22 C 6.862491 0.000000 23 C 4.793706 8.833710 0.000000 24 C 7.811219 2.540009 9.774904 0.000000 25 C 2.087925 7.700454 5.339131 7.992507 0.000000 26 C 8.931706 3.037011 11.082749 1.399785 9.188735 27 C 7.878916 3.763281 9.707797 1.399728 7.698487 28 C 9.957257 4.417220 12.178454 2.421144 10.001387 29 C 9.021527 4.947073 10.936442 2.420534 8.646776 30 C 9.999553 5.212817 12.114640 2.794989 9.757224 31 C 11.228887 6.624939 13.385381 4.230869 10.833876 32 H 4.830907 4.224762 4.834287 5.692923 5.969448 33 H 3.244511 3.825827 6.113912 4.578419 3.881779 34 H 2.647959 4.482021 5.158033 5.913736 4.134851 35 H 6.334691 4.872581 5.753829 4.900570 6.506166 36 H 6.022770 5.793867 4.352247 6.403372 6.492632 37 H 6.910358 4.664229 5.962946 5.391172 7.550670 38 H 3.711067 5.643494 5.102305 5.563321 3.195960 39 H 4.619187 7.250462 3.371471 7.377849 4.220321 40 H 4.692917 8.503465 2.160548 9.962318 5.997887 41 H 5.606957 9.411275 2.142773 9.805367 5.342036 42 H 1.080417 6.904658 4.870581 8.178572 3.147411 43 H 7.598905 1.079762 9.802715 2.944437 8.502090 44 H 3.131663 8.541794 5.902464 8.587412 1.080221 45 H 9.148729 2.750417 11.338875 2.161119 9.630523 46 H 7.193564 4.020114 8.789925 2.144556 6.896754 47 H 10.856481 5.083087 13.175909 3.404638 10.961737 48 H 9.290845 5.885385 11.076370 3.404059 8.677888 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807960 6.138670 8.075136 7.516937 8.387212 33 H 5.718899 4.781781 6.787757 6.016519 6.917019 34 H 6.978611 6.316787 8.182762 7.624285 8.468871 35 H 6.199242 4.730621 7.145885 5.910341 7.024083 36 H 7.666255 6.397399 8.729702 7.633884 8.718017 37 H 6.498510 5.637167 7.608757 6.883583 7.779277 38 H 6.920270 5.145067 7.755586 6.216106 7.451822 39 H 8.770519 6.954163 9.648410 8.025157 9.319318 40 H 11.140767 10.190227 12.368420 11.516054 12.542575 41 H 11.187056 9.438277 12.113409 10.512165 11.808687 42 H 9.231452 8.412870 10.340197 9.614107 10.515637 43 H 2.935188 4.300486 4.264965 5.302329 5.289536 44 H 9.786374 8.143505 10.491213 8.971954 10.120403 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229834 3.324483 0.000000 34 H 9.832341 2.600312 1.779572 0.000000 35 H 8.272733 3.058828 4.255721 4.717507 0.000000 36 H 10.003901 2.497818 4.736513 4.539450 1.776682 37 H 9.097561 2.479705 4.891965 4.857302 1.774825 38 H 8.616333 4.034446 2.553443 3.474544 3.463092 39 H 10.468851 4.281084 4.507416 4.623636 3.497840 40 H 13.900847 4.514715 6.141012 4.682635 6.493119 41 H 12.953329 5.773593 6.576039 6.170918 5.545554 42 H 11.793844 4.750613 3.640971 2.545055 6.731800 43 H 6.630680 5.161705 4.657621 5.256094 5.931001 44 H 11.101130 6.907146 4.770755 5.186336 7.115282 45 H 4.585070 6.837373 5.980139 7.034221 6.637984 46 H 4.601957 5.569604 4.236684 5.782578 3.917316 47 H 2.672987 8.953390 7.704772 9.042256 8.149802 48 H 2.675109 8.045870 6.467146 8.129111 6.150841 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967250 4.805642 0.000000 39 H 3.106233 4.656200 2.418277 0.000000 40 H 5.015863 6.213968 6.027259 4.947688 0.000000 41 H 4.496414 6.265196 4.757435 2.498573 4.295687 42 H 6.249187 7.040891 4.525798 5.268850 4.283323 43 H 6.834169 5.632800 6.630844 8.308556 9.340954 44 H 7.179363 8.307598 3.721486 4.599610 6.795828 45 H 7.954356 6.669012 7.476438 9.284418 11.194592 46 H 5.593500 5.068658 4.187191 5.924879 9.419230 47 H 9.702685 8.500465 8.802334 10.710312 13.280706 48 H 7.897224 7.324849 6.270253 7.989293 11.843355 41 42 43 44 45 41 H 0.000000 42 H 6.057124 0.000000 43 H 10.454118 7.573250 0.000000 44 H 5.576972 4.162660 9.346156 0.000000 45 H 11.632316 9.326085 2.300779 10.309541 0.000000 46 H 8.412645 7.795691 4.762614 7.313172 4.292191 47 H 13.167649 11.193254 4.724824 11.460984 2.458077 48 H 10.446750 9.977289 6.318518 8.879929 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832811 0.0629474 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0768582947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0346747716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3470 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2834 1657. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 -0.000001384 -0.000000795 2 9 0.000000042 -0.000000985 -0.000000402 3 9 -0.000000003 0.000000759 -0.000000345 4 8 -0.000000074 0.000000710 0.000000183 5 7 0.000000240 -0.000000325 0.000000919 6 7 0.000000131 -0.000000225 -0.000000495 7 7 -0.000000245 0.000000251 0.000001619 8 7 -0.000000156 -0.000000234 0.000001973 9 7 0.000000059 0.000000976 0.000000501 10 6 0.000000065 0.000000088 -0.000000068 11 6 -0.000000027 -0.000000188 -0.000000838 12 6 -0.000000014 -0.000000544 0.000000538 13 6 0.000000079 0.000000249 -0.000000208 14 6 0.000000003 0.000000471 -0.000001354 15 6 0.000000043 -0.000000511 -0.000000788 16 6 -0.000000001 -0.000000318 -0.000000217 17 6 -0.000000083 0.000000937 -0.000000128 18 6 -0.000000050 -0.000000604 -0.000000566 19 6 -0.000000081 -0.000000134 -0.000000441 20 6 -0.000000010 0.000001127 -0.000000076 21 6 -0.000000015 -0.000000769 0.000001631 22 6 0.000000090 -0.000001257 -0.000000760 23 6 0.000000005 0.000000586 -0.000000363 24 6 0.000000004 -0.000000306 -0.000000297 25 6 0.000000272 0.000000029 0.000002057 26 6 -0.000000020 -0.000000786 -0.000000472 27 6 -0.000000024 0.000000495 0.000000087 28 6 0.000000053 -0.000000428 -0.000000310 29 6 0.000000029 0.000000845 0.000000276 30 6 0.000000112 0.000000382 0.000000080 31 6 -0.000000285 0.000000537 0.000000426 32 1 -0.000000003 -0.000000595 -0.000000999 33 1 0.000000000 -0.000000611 0.000000637 34 1 0.000000016 -0.000001099 0.000000346 35 1 -0.000000018 0.000000897 -0.000001110 36 1 -0.000000022 0.000000721 -0.000001404 37 1 -0.000000009 0.000000296 -0.000001853 38 1 -0.000000012 0.000000712 0.000000720 39 1 -0.000000027 0.000001358 0.000000110 40 1 0.000000016 -0.000000564 -0.000000522 41 1 -0.000000031 0.000001680 -0.000000023 42 1 -0.000000004 -0.000001248 0.000001335 43 1 0.000000016 -0.000001748 -0.000000705 44 1 -0.000000055 0.000000638 0.000002499 45 1 0.000000042 -0.000001282 -0.000000686 46 1 -0.000000005 0.000000791 0.000000094 47 1 0.000000001 -0.000000735 -0.000000297 48 1 -0.000000047 0.000001343 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002499 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000610 RMS 0.000000118 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 72 83 85 88 167 DE= -4.50D-11 DEPred=-7.20D-12 R= 6.25D+00 Trust test= 6.25D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00132 0.00268 0.00351 0.00437 0.00474 Eigenvalues --- 0.00672 0.01088 0.01234 0.01519 0.01553 Eigenvalues --- 0.01770 0.01833 0.01958 0.02009 0.02102 Eigenvalues --- 0.02149 0.02151 0.02164 0.02180 0.02191 Eigenvalues --- 0.02199 0.02213 0.02224 0.02242 0.02274 Eigenvalues --- 0.02281 0.02284 0.02348 0.02435 0.02468 Eigenvalues --- 0.02519 0.02948 0.03310 0.03905 0.04791 Eigenvalues --- 0.04916 0.05102 0.05357 0.05599 0.05686 Eigenvalues --- 0.05757 0.05922 0.06456 0.06782 0.07998 Eigenvalues --- 0.08152 0.08305 0.09231 0.10011 0.12308 Eigenvalues --- 0.13473 0.14336 0.15248 0.15665 0.15683 Eigenvalues --- 0.15912 0.15963 0.15983 0.15996 0.16006 Eigenvalues --- 0.16020 0.16035 0.16106 0.16542 0.16748 Eigenvalues --- 0.17617 0.19100 0.20499 0.21646 0.21916 Eigenvalues --- 0.22481 0.22779 0.22837 0.23565 0.23823 Eigenvalues --- 0.24172 0.24295 0.24544 0.24874 0.25262 Eigenvalues --- 0.25587 0.25894 0.26427 0.26780 0.27221 Eigenvalues --- 0.28279 0.28878 0.29700 0.31093 0.31421 Eigenvalues --- 0.32554 0.33145 0.33949 0.34088 0.34435 Eigenvalues --- 0.34567 0.34656 0.34850 0.34875 0.35254 Eigenvalues --- 0.35404 0.35492 0.35532 0.35638 0.35651 Eigenvalues --- 0.35695 0.35917 0.36118 0.36278 0.36673 Eigenvalues --- 0.37048 0.38679 0.41800 0.42460 0.42821 Eigenvalues --- 0.43129 0.43995 0.44130 0.46012 0.46285 Eigenvalues --- 0.46762 0.47087 0.47398 0.47866 0.48130 Eigenvalues --- 0.48686 0.49501 0.49716 0.50418 0.51770 Eigenvalues --- 0.52979 0.53534 0.55197 0.56284 0.61051 Eigenvalues --- 0.63711 0.66349 1.27812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.19739706D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33579 0.66421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 -0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 -0.00000 -0.00000 0.00000 0.00000 1.90159 A11 1.93027 0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 -0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 -0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 0.00000 1.89346 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.765194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719615 2.594783 2 9 0 -3.548515 -0.954894 1.778508 3 9 0 -6.994515 -0.945111 -1.383047 4 8 0 -0.814691 0.222636 -1.277996 5 7 0 -2.097997 2.014388 0.698619 6 7 0 1.549825 -1.063079 0.252814 7 7 0 -1.832722 2.723096 -0.422859 8 7 0 -3.638204 3.568422 0.633430 9 7 0 8.612191 1.019563 -1.665229 10 6 0 -1.509668 -0.228764 -0.144010 11 6 0 -0.881533 -1.592026 0.276929 12 6 0 -1.347368 0.810991 0.992426 13 6 0 -2.997372 -0.431832 -0.467397 14 6 0 -0.813205 -2.562864 -0.906248 15 6 0 0.483080 -1.423698 0.893570 16 6 0 -3.942581 -0.781235 0.494738 17 6 0 -3.470296 -0.266391 -1.769013 18 6 0 2.649751 -0.992323 1.080795 19 6 0 -5.287162 -0.959140 0.221147 20 6 0 -4.810803 -0.435665 -2.096725 21 6 0 -3.181721 2.524937 1.303438 22 6 0 2.404307 -1.311005 2.387680 23 6 0 -5.698464 -0.778931 -1.090310 24 6 0 3.943173 -0.575758 0.505409 25 6 0 -2.782909 3.642512 -0.414528 26 6 0 5.141591 -0.713941 1.215407 27 6 0 3.975190 -0.026296 -0.781566 28 6 0 6.343837 -0.303490 0.662326 29 6 0 5.172835 0.385544 -1.344677 30 6 0 6.363314 0.250319 -0.622632 31 6 0 7.607190 0.675728 -1.200176 32 1 0 -1.539496 -2.010865 1.044089 33 1 0 -0.290363 1.069800 1.080989 34 1 0 -1.705059 0.422711 1.945157 35 1 0 -0.146048 -2.170430 -1.674233 36 1 0 -1.805623 -2.709174 -1.339320 37 1 0 -0.434433 -3.531903 -0.572765 38 1 0 -0.993031 1.173830 -1.371662 39 1 0 -2.753552 -0.004728 -2.537695 40 1 0 -5.985369 -1.226496 1.003810 41 1 0 -5.166811 -0.304904 -3.111231 42 1 0 -3.589864 2.111593 2.214408 43 1 0 3.087503 -1.315934 3.223805 44 1 0 -2.853535 4.391717 -1.189500 45 1 0 5.144376 -1.157826 2.205040 46 1 0 3.046731 0.073251 -1.331517 47 1 0 7.268807 -0.414874 1.216628 48 1 0 5.191353 0.812966 -2.340835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441132 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606225 4.266449 6.290063 0.000000 5 N 5.064209 3.476607 6.088337 2.960449 0.000000 6 N 2.560557 5.322830 8.700328 3.096349 4.793345 7 N 5.959152 4.617095 6.404826 2.831950 1.352904 8 N 7.145754 4.666866 5.975197 4.777034 2.188951 9 N 9.352722 12.792208 15.732413 9.468428 11.012974 10 C 3.850619 2.894864 5.668501 1.404521 2.467365 11 C 2.837050 3.126255 6.367304 2.390660 3.829338 12 C 3.656253 2.929390 6.373149 2.405145 1.448424 13 C 5.007399 2.370958 4.132677 2.418573 2.855251 14 C 3.925582 4.156369 6.407266 2.810198 5.017722 15 C 1.747183 4.154113 7.831121 3.018331 4.303534 16 C 5.225510 1.354072 3.587092 3.732833 3.355527 17 C 6.241865 3.614563 3.609674 2.744537 3.629651 18 C 2.536185 6.237524 9.954125 4.363757 5.632715 19 C 6.530944 2.334156 2.342795 4.862821 4.386413 20 C 7.387506 4.108576 2.353183 4.131899 4.601741 21 C 5.927727 3.531211 5.813418 4.191327 1.341984 22 C 1.717087 5.994497 10.133613 5.113823 5.846530 23 C 7.486018 3.589341 1.339051 4.988948 4.895535 24 C 3.984184 7.608543 11.105661 5.143466 6.575860 25 C 7.091259 5.150893 6.302533 4.039184 2.087819 26 C 4.712209 8.711664 12.413319 6.524686 7.753870 27 C 4.967135 8.001401 11.024538 4.821967 6.575633 28 C 6.085795 9.976413 13.509510 7.435467 8.754339 29 C 6.286280 9.360182 12.239955 5.990112 7.726137 30 C 6.763713 10.269488 13.432754 7.207914 8.743651 31 C 8.195602 11.661099 14.692526 8.434419 9.979383 32 H 2.780068 2.385499 6.064986 3.302415 4.078472 33 H 3.339705 3.898907 7.421387 2.560745 2.075089 34 H 3.322080 2.307357 6.397360 3.349851 2.059538 35 H 4.385163 4.997572 6.963310 2.516119 5.191651 36 H 4.794248 3.979451 5.480733 3.095355 5.152739 37 H 3.836579 4.676213 7.098079 3.839077 5.928339 38 H 5.209700 4.580997 6.364577 0.972290 2.492699 39 H 6.446257 4.490478 4.494808 2.323300 3.870441 40 H 6.937739 2.571416 2.606653 5.834598 5.070318 41 H 8.340396 5.191427 2.595570 4.751842 5.414027 42 H 5.801081 3.097590 5.820376 4.844237 2.129021 43 H 2.454607 6.801174 11.090883 6.153091 6.660107 44 H 8.040567 6.154537 6.757730 4.641762 3.128501 45 H 4.447790 8.705715 12.659869 7.039012 8.048865 46 H 4.889548 7.363872 10.092886 3.864681 5.861544 47 H 6.789964 10.845358 14.507992 8.483662 9.690546 48 H 7.106669 9.822403 12.349233 6.127861 7.988512 6 7 8 9 10 6 N 0.000000 7 N 5.121844 0.000000 8 N 6.965007 2.256122 0.000000 9 N 7.608764 10.655596 12.722134 0.000000 10 C 3.195943 2.982549 4.421957 10.311375 0.000000 11 C 2.488346 4.473783 5.861446 10.036093 1.558918 12 C 3.528866 2.427909 3.602809 10.310162 1.548845 13 C 4.646953 3.363325 4.198156 11.761092 1.535929 14 C 3.029305 5.405040 6.924154 10.111772 2.552272 15 C 1.295592 4.928674 6.478728 8.865631 2.544698 16 C 5.504951 4.192114 4.362499 12.865871 2.575323 17 C 5.470294 3.664806 4.528324 12.151170 2.546785 18 C 1.378549 6.013142 7.780675 6.865787 4.402719 19 C 6.837851 5.089868 4.836099 14.165652 3.864744 20 C 6.809667 4.652801 4.986126 13.508539 3.841014 21 C 6.030356 2.199810 1.321419 12.254611 3.531818 22 C 2.312847 6.490417 7.962295 7.771450 4.785384 23 C 7.377155 5.258673 5.110326 14.434679 4.329455 24 C 2.455484 6.716032 8.641059 5.390403 5.502330 25 C 6.431214 1.322214 1.354708 11.759780 4.084250 26 C 3.734872 7.945954 9.785813 4.831993 6.806076 27 C 2.833242 6.435812 8.537446 4.834920 5.525499 28 C 4.871060 8.786010 10.706712 3.509047 7.895144 29 C 4.216240 7.442562 9.574864 3.511966 6.817244 30 C 5.065679 8.563267 10.612157 2.595417 7.902054 31 C 6.467325 9.690608 11.755368 1.159536 9.222293 32 H 3.326908 4.964705 5.975087 10.935293 2.142044 33 H 2.936212 2.715478 4.201364 9.316636 2.161851 34 H 3.958013 3.303872 3.918313 10.946998 2.197093 35 H 2.795661 5.325167 7.103160 9.321099 2.823315 36 H 4.062456 5.509101 6.830689 11.069803 2.769258 37 H 3.273217 6.411138 7.882491 10.185810 3.500098 38 H 3.756169 2.001382 4.092848 9.610946 1.934247 39 H 5.236994 3.572321 4.858605 11.445107 2.706874 40 H 7.574288 5.905855 5.351411 15.008574 4.727034 41 H 7.550154 5.245214 5.600158 13.917831 4.710083 42 H 6.351598 3.227485 2.150391 12.850457 3.920029 43 H 3.354874 7.336248 8.706441 7.738176 5.801560 44 H 7.157140 2.100974 2.148626 11.960795 4.924213 45 H 4.091572 8.405195 10.096588 5.634336 7.117408 46 H 2.458064 5.626403 7.795229 5.655193 4.718280 47 H 5.835741 9.765891 11.626249 3.488179 8.885247 48 H 4.848431 7.527606 9.715959 3.493030 7.128459 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082933 0.000000 15 C 1.506900 2.890355 3.866468 2.493471 0.000000 16 C 3.174089 3.085126 1.393272 3.863931 4.489800 17 C 3.555964 3.645973 1.394717 3.616392 4.904885 18 C 3.670941 4.385967 5.882265 4.290339 2.217115 19 C 4.451205 4.387506 2.448527 4.884592 5.827835 20 C 4.733979 4.805453 2.437880 4.682200 6.159810 21 C 4.826382 2.529662 3.451423 6.031443 5.402821 22 C 3.915481 4.530416 6.172726 4.771739 2.436427 23 C 5.072799 5.079141 2.793636 5.204042 6.524032 24 C 4.935868 5.490910 7.009867 5.344577 3.583562 25 C 5.611927 3.472435 4.080326 6.529029 6.168005 26 C 6.158718 6.669463 8.315897 6.586315 4.723247 27 C 5.211495 5.672541 6.991408 5.420189 4.117481 28 C 7.349478 7.778539 9.410150 7.667362 5.971332 29 C 6.572348 6.939459 8.257723 6.687152 5.502445 30 C 7.529360 7.897936 9.386792 7.713421 6.299076 31 C 8.909711 9.220082 10.687393 9.026512 7.716495 32 H 1.094018 2.828861 2.627420 2.153141 2.111453 33 H 2.842765 1.091827 3.461256 4.173575 2.617418 34 H 2.742324 1.089221 2.867181 4.223692 3.050084 35 H 2.163913 4.176495 3.550947 1.090368 2.747184 36 H 2.171226 4.247187 2.714186 1.092635 3.446216 37 H 2.164486 4.705741 4.023704 1.092572 2.726994 38 H 3.221838 2.417875 2.722724 3.769859 3.749311 39 H 3.734445 3.886451 2.127910 3.601476 4.925733 40 H 5.168279 5.065820 3.424042 5.673225 6.472393 41 H 5.612478 5.716061 3.422343 5.377194 7.015083 42 H 4.980530 2.865937 3.743279 6.268882 5.552637 43 H 4.951116 5.401014 7.171632 5.816158 3.496374 44 H 6.468723 4.455439 4.879421 7.253233 7.020772 45 H 6.341745 6.891257 8.599828 6.866369 4.849569 46 H 4.559771 5.025245 6.126418 4.693513 3.710010 47 H 8.288352 8.705831 10.403397 8.627827 6.867910 48 H 7.036804 7.339312 8.492026 7.036262 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621696 6.789946 0.000000 19 C 1.383619 2.782380 7.983400 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487646 4.161099 6.813717 4.212247 4.793765 22 C 6.644311 7.271883 1.367388 7.998523 8.540135 23 C 2.365483 2.384967 8.628553 1.386205 1.385151 24 C 7.888438 7.760685 1.475648 9.242666 9.133610 25 C 4.662739 4.193644 7.295990 5.277363 4.855272 26 C 9.112962 9.125332 2.510953 10.478911 10.492750 27 C 8.055432 7.514517 2.481610 9.363055 8.893306 28 C 10.298870 10.110885 3.780989 11.657815 11.491554 29 C 9.372066 8.678064 3.761301 10.661684 10.045545 30 C 10.417490 9.913681 4.270407 11.743439 11.291785 31 C 11.764042 11.132019 5.706262 13.075062 12.499821 32 H 2.754740 3.832065 4.311445 3.978487 4.800772 33 H 4.136268 4.474360 3.591186 5.461129 5.727012 34 H 2.925696 4.169650 4.659808 4.208703 5.169067 35 H 4.587806 3.832098 4.098123 5.611661 4.994781 36 H 3.412816 2.987134 5.353026 4.197475 3.843646 37 H 4.583977 4.616389 4.323878 5.549629 5.573307 38 H 4.000696 2.892916 4.896594 5.052342 4.206135 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638637 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383804 4.640771 7.060606 4.035259 5.154133 43 H 7.560145 8.308701 2.211072 8.903835 9.563793 44 H 5.548163 4.734364 8.026723 6.045175 5.287493 45 H 9.254174 9.528921 2.741254 10.620372 10.868868 46 H 7.274328 6.540521 2.666888 8.539929 7.911092 47 H 11.240577 11.147397 4.656993 12.607124 12.525802 48 H 9.695912 8.747351 4.628862 10.931760 10.082747 21 22 23 24 25 21 C 0.000000 22 C 6.862488 0.000000 23 C 4.793701 8.833709 0.000000 24 C 7.811227 2.540008 9.774906 0.000000 25 C 2.087925 7.700449 5.339129 7.992514 0.000000 26 C 8.931719 3.037011 11.082751 1.399785 9.188747 27 C 7.878922 3.763280 9.707800 1.399728 7.698492 28 C 9.957272 4.417220 12.178456 2.421144 10.001402 29 C 9.021536 4.947071 10.936446 2.420534 8.646784 30 C 9.999566 5.212816 12.114643 2.794989 9.757237 31 C 11.228902 6.624938 13.385385 4.230869 10.833891 32 H 4.830907 4.224763 4.834288 5.692923 5.969448 33 H 3.244512 3.825823 6.113911 4.578426 3.881779 34 H 2.647959 4.482018 5.158031 5.913742 4.134851 35 H 6.334690 4.872582 5.753830 4.900567 6.506165 36 H 6.022768 5.793869 4.352248 6.403370 6.492630 37 H 6.910357 4.664233 5.962947 5.391168 7.550669 38 H 3.711066 5.643489 5.102307 5.563324 3.195959 39 H 4.619181 7.250462 3.371471 7.377852 4.220315 40 H 4.692916 8.503464 2.160548 9.962320 5.997888 41 H 5.606949 9.411274 2.142773 9.805369 5.342030 42 H 1.080417 6.904657 4.870574 8.178581 3.147411 43 H 7.598899 1.079762 9.802713 2.944436 8.502082 44 H 3.131663 8.541789 5.902462 8.587419 1.080221 45 H 9.148744 2.750418 11.338875 2.161119 9.630537 46 H 7.193565 4.020112 8.789929 2.144556 6.896753 47 H 10.856499 5.083087 13.175911 3.404638 10.961755 48 H 9.290852 5.885383 11.076374 3.404059 8.677894 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807958 6.138672 8.075135 7.516938 8.387212 33 H 5.718910 4.781787 6.787769 6.016526 6.917029 34 H 6.978620 6.316792 8.182772 7.624291 8.468879 35 H 6.199235 4.730621 7.145879 5.910341 7.024080 36 H 7.666249 6.397400 8.729696 7.633883 8.718014 37 H 6.498502 5.637167 7.608748 6.883581 7.779271 38 H 6.920275 5.145070 7.755593 6.216110 7.451828 39 H 8.770522 6.954166 9.648414 8.025161 9.319322 40 H 11.140769 10.190230 12.368422 11.516057 12.542578 41 H 11.187058 9.438281 12.113412 10.512169 11.808691 42 H 9.231465 8.412876 10.340212 9.614115 10.515650 43 H 2.935189 4.300483 4.264965 5.302326 5.289534 44 H 9.786387 8.143509 10.491228 8.971962 10.120416 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083693 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229845 3.324483 0.000000 34 H 9.832351 2.600312 1.779572 0.000000 35 H 8.272729 3.058828 4.255722 4.717507 0.000000 36 H 10.003897 2.497818 4.736513 4.539450 1.776682 37 H 9.097554 2.479705 4.891966 4.857303 1.774825 38 H 8.616340 4.034446 2.553442 3.474543 3.463092 39 H 10.468856 4.281086 4.507415 4.623635 3.497844 40 H 13.900851 4.514714 6.141011 4.682634 6.493118 41 H 12.953334 5.773595 6.576037 6.170916 5.545557 42 H 11.793858 4.750612 3.640972 2.545056 6.731799 43 H 6.630677 5.161706 4.657614 5.256090 5.931003 44 H 11.101146 6.907146 4.770755 5.186336 7.115282 45 H 4.585070 6.837370 5.980150 7.034231 6.637975 46 H 4.601957 5.569607 4.236685 5.782580 3.917321 47 H 2.672987 8.953388 7.704785 9.042267 8.149794 48 H 2.675109 8.045872 6.467152 8.129116 6.150843 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967250 4.805642 0.000000 39 H 3.106237 4.656203 2.418277 0.000000 40 H 5.015862 6.213966 6.027260 4.947688 0.000000 41 H 4.496418 6.265200 4.757435 2.498573 4.295687 42 H 6.249184 7.040890 4.525797 5.268844 4.283320 43 H 6.834172 5.632805 6.630838 8.308554 9.340952 44 H 7.179361 8.307597 3.721485 4.599604 6.795830 45 H 7.954348 6.669000 7.476442 9.284420 11.194592 46 H 5.593504 5.068663 4.187191 5.924883 9.419232 47 H 9.702678 8.500454 8.802341 10.710316 13.280708 48 H 7.897226 7.324850 6.270257 7.989299 11.843359 41 42 43 44 45 41 H 0.000000 42 H 6.057116 0.000000 43 H 10.454117 7.573246 0.000000 44 H 5.576966 4.162660 9.346148 0.000000 45 H 11.632316 9.326100 2.300783 10.309554 0.000000 46 H 8.412649 7.795693 4.762610 7.313171 4.292191 47 H 13.167652 11.193272 4.724825 11.461003 2.458077 48 H 10.446755 9.977296 6.318514 8.879935 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832816 0.0629473 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0768702008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0346866693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3300. 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 4.11D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2695 75. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000058 -0.000001530 -0.000001005 2 9 -0.000000002 -0.000000966 -0.000000454 3 9 -0.000000037 0.000000745 -0.000000374 4 8 0.000000004 0.000000657 0.000000191 5 7 -0.000000188 -0.000000419 0.000001447 6 7 -0.000000151 -0.000000027 -0.000000517 7 7 0.000000087 0.000000124 0.000001462 8 7 0.000000192 -0.000000531 0.000002198 9 7 -0.000000138 0.000000920 0.000000558 10 6 -0.000000015 0.000000008 -0.000000016 11 6 -0.000000016 -0.000000077 -0.000000769 12 6 0.000000040 -0.000000621 0.000000511 13 6 -0.000000051 0.000000227 -0.000000140 14 6 -0.000000005 0.000000468 -0.000001340 15 6 0.000000002 -0.000000502 -0.000000710 16 6 -0.000000026 -0.000000285 -0.000000373 17 6 0.000000040 0.000000911 0.000000028 18 6 0.000000018 -0.000000608 -0.000000560 19 6 0.000000060 -0.000000094 -0.000000382 20 6 -0.000000071 0.000001094 -0.000000139 21 6 0.000000020 -0.000000685 0.000001441 22 6 0.000000032 -0.000001379 -0.000000565 23 6 -0.000000003 0.000000571 -0.000000243 24 6 0.000000081 -0.000000297 -0.000000309 25 6 -0.000000213 0.000000404 0.000002009 26 6 0.000000051 -0.000000646 -0.000000388 27 6 -0.000000008 0.000000401 -0.000000054 28 6 -0.000000061 -0.000000399 -0.000000053 29 6 -0.000000071 0.000000729 0.000000164 30 6 -0.000000137 0.000000327 0.000000141 31 6 0.000000317 0.000000733 0.000000178 32 1 0.000000060 -0.000000579 -0.000001040 33 1 0.000000032 -0.000000596 0.000000648 34 1 0.000000029 -0.000001032 0.000000240 35 1 -0.000000026 0.000000896 -0.000001121 36 1 -0.000000012 0.000000716 -0.000001404 37 1 -0.000000007 0.000000290 -0.000001866 38 1 -0.000000042 0.000000749 0.000000691 39 1 0.000000006 0.000001355 0.000000070 40 1 0.000000021 -0.000000542 -0.000000556 41 1 -0.000000048 0.000001666 -0.000000077 42 1 0.000000099 -0.000001155 0.000001136 43 1 0.000000067 -0.000001791 -0.000000689 44 1 -0.000000010 0.000000640 0.000002459 45 1 0.000000030 -0.000001206 -0.000000628 46 1 -0.000000042 0.000000700 0.000000033 47 1 0.000000051 -0.000000641 -0.000000248 48 1 -0.000000017 0.000001278 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002459 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000067 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 83 85 88 168 DE= 6.78D-11 DEPred=-1.77D-11 R=-3.84D+00 Trust test=-3.84D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00322 0.00414 0.00464 0.00523 Eigenvalues --- 0.00611 0.01078 0.01211 0.01519 0.01550 Eigenvalues --- 0.01756 0.01836 0.01954 0.01999 0.02102 Eigenvalues --- 0.02143 0.02149 0.02164 0.02181 0.02193 Eigenvalues --- 0.02201 0.02213 0.02225 0.02243 0.02274 Eigenvalues --- 0.02281 0.02285 0.02354 0.02442 0.02476 Eigenvalues --- 0.02516 0.02925 0.03302 0.03877 0.04780 Eigenvalues --- 0.04918 0.05108 0.05351 0.05597 0.05684 Eigenvalues --- 0.05764 0.05877 0.06454 0.06893 0.07909 Eigenvalues --- 0.08143 0.08286 0.09233 0.10035 0.12277 Eigenvalues --- 0.13421 0.14249 0.15233 0.15626 0.15666 Eigenvalues --- 0.15902 0.15959 0.15983 0.15995 0.16005 Eigenvalues --- 0.16017 0.16037 0.16099 0.16437 0.16721 Eigenvalues --- 0.17628 0.18665 0.20331 0.21728 0.21915 Eigenvalues --- 0.22491 0.22797 0.22827 0.23517 0.23807 Eigenvalues --- 0.24203 0.24285 0.24544 0.24870 0.25240 Eigenvalues --- 0.25586 0.25900 0.26449 0.26638 0.27229 Eigenvalues --- 0.28242 0.28967 0.29772 0.30937 0.31422 Eigenvalues --- 0.32379 0.32987 0.33962 0.34158 0.34438 Eigenvalues --- 0.34579 0.34681 0.34814 0.34851 0.35199 Eigenvalues --- 0.35404 0.35491 0.35532 0.35636 0.35650 Eigenvalues --- 0.35688 0.35882 0.35993 0.36249 0.36538 Eigenvalues --- 0.37009 0.38652 0.41615 0.42326 0.42803 Eigenvalues --- 0.43156 0.43900 0.44141 0.45949 0.46290 Eigenvalues --- 0.46762 0.46976 0.47380 0.47870 0.48059 Eigenvalues --- 0.48530 0.49401 0.49438 0.50299 0.51595 Eigenvalues --- 0.52889 0.53496 0.55083 0.56277 0.60725 Eigenvalues --- 0.63580 0.65706 1.27783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-9.64402580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55666750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 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A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 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D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 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 0.000049 0.000004 NO Predicted change in Energy=-3.343881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719711 2.594763 2 9 0 -3.548507 -0.954842 1.778525 3 9 0 -6.994531 -0.945074 -1.383003 4 8 0 -0.814692 0.222594 -1.278024 5 7 0 -2.097951 2.014386 0.698588 6 7 0 1.549812 -1.063089 0.252814 7 7 0 -1.832684 2.723075 -0.422904 8 7 0 -3.638132 3.568446 0.633407 9 7 0 8.612150 1.019687 -1.665184 10 6 0 -1.509663 -0.228784 -0.144026 11 6 0 -0.881544 -1.592049 0.276923 12 6 0 -1.347335 0.810981 0.992397 13 6 0 -2.997373 -0.431835 -0.467395 14 6 0 -0.813229 -2.562899 -0.906245 15 6 0 0.483071 -1.423734 0.893563 16 6 0 -3.942580 -0.781203 0.494755 17 6 0 -3.470305 -0.266416 -1.769012 18 6 0 2.649741 -0.992358 1.080792 19 6 0 -5.287166 -0.959093 0.221178 20 6 0 -4.810816 -0.435679 -2.096710 21 6 0 -3.181654 2.524961 1.303420 22 6 0 2.404305 -1.311088 2.387667 23 6 0 -5.698476 -0.778907 -1.090281 24 6 0 3.943158 -0.575763 0.505415 25 6 0 -2.782855 3.642508 -0.414567 26 6 0 5.141579 -0.713948 1.215408 27 6 0 3.975166 -0.026267 -0.781546 28 6 0 6.343818 -0.303465 0.662336 29 6 0 5.172804 0.385606 -1.344647 30 6 0 6.363286 0.250379 -0.622607 31 6 0 7.607155 0.675823 -1.200139 32 1 0 -1.539512 -2.010874 1.044087 33 1 0 -0.290324 1.069776 1.080944 34 1 0 -1.705019 0.422715 1.945137 35 1 0 -0.146072 -2.170477 -1.674236 36 1 0 -1.805650 -2.709203 -1.339313 37 1 0 -0.434465 -3.531938 -0.572756 38 1 0 -0.993023 1.173788 -1.371700 39 1 0 -2.753562 -0.004782 -2.537705 40 1 0 -5.985371 -1.226421 1.003852 41 1 0 -5.166830 -0.304935 -3.111216 42 1 0 -3.589788 2.111635 2.214403 43 1 0 3.087506 -1.316046 3.223788 44 1 0 -2.853482 4.391705 -1.189547 45 1 0 5.144371 -1.157859 2.205029 46 1 0 3.046705 0.073283 -1.331493 47 1 0 7.268791 -0.414851 1.216635 48 1 0 5.191315 0.813055 -2.340794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606256 4.266449 6.290062 0.000000 5 N 5.064256 3.476592 6.088343 2.960451 0.000000 6 N 2.560556 5.322815 8.700323 3.096340 4.793301 7 N 5.959204 4.617078 6.404824 2.831951 1.352905 8 N 7.145799 4.666847 5.975214 4.777040 2.188951 9 N 9.352722 12.792165 15.732400 9.468401 11.012861 10 C 3.850643 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367302 2.390661 3.829336 12 C 3.656298 2.929384 6.373153 2.405145 1.448424 13 C 5.007411 2.370958 4.132677 2.418572 2.855253 14 C 3.925559 4.156390 6.407273 2.810194 5.017722 15 C 1.747183 4.154111 7.831117 3.018340 4.303529 16 C 5.225518 1.354072 3.587092 3.732832 3.355521 17 C 6.241873 3.614563 3.609674 2.744536 3.629664 18 C 2.536185 6.237509 9.954120 4.363762 5.632688 19 C 6.530946 2.334156 2.342795 4.862819 4.386410 20 C 7.387509 4.108576 2.353183 4.131898 4.601754 21 C 5.927768 3.531194 5.813436 4.191331 1.341984 22 C 1.717087 5.994492 10.133610 5.113846 5.846544 23 C 7.486019 3.589340 1.339051 4.988947 4.895540 24 C 3.984185 7.608519 11.105654 5.143459 6.575803 25 C 7.091310 5.150874 6.302538 4.039188 2.087819 26 C 4.712210 8.711643 12.413313 6.524683 7.753819 27 C 4.967134 8.001367 11.024528 4.821946 6.575547 28 C 6.085796 9.976385 13.509502 7.435456 8.754269 29 C 6.286280 9.360142 12.239944 5.990085 7.726035 30 C 6.763713 10.269452 13.432743 7.207893 8.743559 31 C 8.195603 11.661059 14.692514 8.434393 9.979278 32 H 2.780062 2.385511 6.064976 3.302414 4.078473 33 H 3.339765 3.898904 7.421391 2.560744 2.075090 34 H 3.322116 2.307352 6.397367 3.349850 2.059537 35 H 4.385147 4.997588 6.963319 2.516113 5.191647 36 H 4.794227 3.979478 5.480743 3.095349 5.152744 37 H 3.836537 4.676237 7.098086 3.839073 5.928339 38 H 5.209741 4.580992 6.364574 0.972290 2.492702 39 H 6.446266 4.490478 4.494808 2.323298 3.870459 40 H 6.937739 2.571416 2.606653 5.834597 5.070310 41 H 8.340398 5.191427 2.595570 4.751840 5.414044 42 H 5.801114 3.097576 5.820401 4.844242 2.129021 43 H 2.454607 6.801170 11.090880 6.153119 6.660133 44 H 8.040620 6.154517 6.757731 4.641765 3.128502 45 H 4.447791 8.705702 12.659866 7.039016 8.048834 46 H 4.889547 7.363836 10.092875 3.864653 5.861450 47 H 6.789965 10.845333 14.507984 8.483652 9.690481 48 H 7.106669 9.822359 12.349220 6.127826 7.988394 6 7 8 9 10 6 N 0.000000 7 N 5.121807 0.000000 8 N 6.964964 2.256122 0.000000 9 N 7.608765 10.655485 12.721993 0.000000 10 C 3.195924 2.982547 4.421960 10.311339 0.000000 11 C 2.488347 4.473782 5.861447 10.036094 1.558917 12 C 3.528821 2.427909 3.602809 10.310074 1.548845 13 C 4.646942 3.363323 4.198164 11.761065 1.535929 14 C 3.029325 5.405037 6.924160 10.111810 2.552272 15 C 1.295592 4.928675 6.478723 8.865631 2.544698 16 C 5.504940 4.192103 4.362494 12.865838 2.575324 17 C 5.470287 3.664815 4.528350 12.151155 2.546785 18 C 1.378549 6.013126 7.780644 6.865787 4.402712 19 C 6.837842 5.089858 4.836099 14.165625 3.864745 20 C 6.809662 4.652808 4.986155 13.508528 3.841014 21 C 6.030310 2.199810 1.321419 12.254480 3.531821 22 C 2.312847 6.490444 7.962306 7.771451 4.785395 23 C 7.377149 5.258671 5.110342 14.434662 4.329455 24 C 2.455484 6.715986 8.640996 5.390403 5.502312 25 C 6.431177 1.322215 1.354708 11.759651 4.084252 26 C 3.734874 7.945914 9.785752 4.831994 6.806061 27 C 2.833239 6.435731 8.537351 4.834921 5.525468 28 C 4.871061 8.785948 10.706627 3.509047 7.895123 29 C 4.216239 7.442462 9.574746 3.511966 6.817209 30 C 5.065679 8.563179 10.612045 2.595417 7.902023 31 C 6.467325 9.690506 11.755239 1.159536 9.222259 32 H 3.326909 4.964704 5.975087 10.935295 2.142043 33 H 2.936156 2.715480 4.201363 9.316533 2.161850 34 H 3.957966 3.303872 3.918313 10.946907 2.197092 35 H 2.795684 5.325162 7.103163 9.321142 2.823313 36 H 4.062472 5.509100 6.830702 11.069841 2.769260 37 H 3.273245 6.411136 7.882497 10.185870 3.500098 38 H 3.756151 2.001383 4.092852 9.610891 1.934247 39 H 5.236987 3.572339 4.858639 11.445097 2.706873 40 H 7.574279 5.905841 5.351402 15.008543 4.727035 41 H 7.550150 5.245227 5.600197 13.917828 4.710083 42 H 6.351550 3.227485 2.150391 12.850324 3.920034 43 H 3.354874 7.336289 8.706465 7.738177 5.801575 44 H 7.157107 2.100975 2.148626 11.960663 4.924214 45 H 4.091575 8.405176 10.096549 5.634337 7.117402 46 H 2.458060 5.626311 7.795130 5.655193 4.718243 47 H 5.835742 9.765834 11.626167 3.488179 8.885228 48 H 4.848429 7.527486 9.715822 3.493030 7.128417 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908091 3.082938 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489798 17 C 3.555958 3.645980 1.394717 3.616386 4.904882 18 C 3.670942 4.385939 5.882259 4.290348 2.217115 19 C 4.451207 4.387507 2.448527 4.884607 5.827832 20 C 4.733974 4.805460 2.437880 4.682197 6.159807 21 C 4.826383 2.529662 3.451432 6.031448 5.402813 22 C 3.915480 4.530426 6.172730 4.771731 2.436427 23 C 5.072798 5.079146 2.793636 5.204049 6.524029 24 C 4.935869 5.490859 7.009854 5.344597 3.583562 25 C 5.611927 3.472436 4.080328 6.529031 6.168005 26 C 6.158720 6.669419 8.315886 6.586333 4.723249 27 C 5.211494 5.672466 6.991386 5.420220 4.117479 28 C 7.349480 7.778481 9.410134 7.667387 5.971334 29 C 6.572347 6.939375 8.257698 6.687187 5.502444 30 C 7.529360 7.897860 9.386770 7.713453 6.299076 31 C 8.909712 9.219998 10.687368 9.026548 7.716495 32 H 1.094018 2.828864 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617412 34 H 2.742320 1.089220 2.867184 4.223690 3.050069 35 H 2.163913 4.176489 3.550952 1.090368 2.747187 36 H 2.171226 4.247190 2.714194 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726992 38 H 3.221839 2.417875 2.722722 3.769855 3.749319 39 H 3.734435 3.886459 2.127910 3.601460 4.925730 40 H 5.168284 5.065819 3.424042 5.673243 6.472390 41 H 5.612471 5.716070 3.422344 5.377186 7.015080 42 H 4.980530 2.865937 3.743292 6.268890 5.552624 43 H 4.951116 5.401033 7.171639 5.816146 3.496374 44 H 6.468724 4.455439 4.879421 7.253234 7.020774 45 H 6.341748 6.891230 8.599823 6.866380 4.849572 46 H 4.559767 5.025162 6.126393 4.693547 3.710007 47 H 8.288354 8.705778 10.403383 8.627849 6.867912 48 H 7.036803 7.339217 8.491996 7.036302 6.134480 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789944 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487645 4.161123 6.813682 4.212251 4.793791 22 C 6.644310 7.271889 1.367388 7.998519 8.540138 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888421 7.760680 1.475648 9.242652 9.133606 25 C 4.662730 4.193662 7.295970 5.277355 4.855290 26 C 9.112948 9.125327 2.510954 10.478899 10.492747 27 C 8.055407 7.514506 2.481610 9.363035 8.893299 28 C 10.298850 10.110877 3.780990 11.657799 11.491549 29 C 9.372037 8.678050 3.761301 10.661660 10.045536 30 C 10.417464 9.913669 4.270408 11.743417 11.291777 31 C 11.764012 11.132006 5.706262 13.075038 12.499812 32 H 2.754741 3.832052 4.311445 3.978484 4.800758 33 H 4.136268 4.474364 3.591153 5.461129 5.727017 34 H 2.925698 4.169657 4.659770 4.208706 5.169075 35 H 4.587818 3.832095 4.098136 5.611674 4.994782 36 H 3.412837 2.987126 5.353034 4.197496 3.843643 37 H 4.583993 4.616382 4.323889 5.549645 5.573303 38 H 4.000692 2.892918 4.896595 5.052337 4.206135 39 H 3.348493 1.083079 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383809 4.640797 7.060564 4.035271 5.154164 43 H 7.560145 8.308710 2.211073 8.903832 9.563798 44 H 5.548151 4.734379 8.026708 6.045164 5.287508 45 H 9.254166 9.528920 2.741255 10.620365 10.868867 46 H 7.274300 6.540508 2.666888 8.539906 7.911084 47 H 11.240559 11.147390 4.656993 12.607109 12.525797 48 H 9.695878 8.747334 4.628862 10.931733 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862493 0.000000 23 C 4.793718 8.833708 0.000000 24 C 7.811162 2.540009 9.774897 0.000000 25 C 2.087925 7.700472 5.339133 7.992461 0.000000 26 C 8.931657 3.037011 11.082744 1.399785 9.188699 27 C 7.878828 3.763281 9.707787 1.399728 7.698405 28 C 9.957189 4.417220 12.178446 2.421144 10.001330 29 C 9.021423 4.947072 10.936431 2.420534 8.646675 30 C 9.999460 5.212817 12.114630 2.794989 9.757137 31 C 11.228781 6.624939 13.385369 4.230869 10.833774 32 H 4.830909 4.224760 4.834279 5.692924 5.969447 33 H 3.244510 3.825842 6.113914 4.578363 3.881779 34 H 2.647959 4.482014 5.158037 5.913685 4.134851 35 H 6.334692 4.872579 5.753838 4.900591 6.506165 36 H 6.022781 5.793861 4.352258 6.403388 6.492636 37 H 6.910362 4.664214 5.962953 5.391198 7.550671 38 H 3.711070 5.643518 5.102304 5.563306 3.195963 39 H 4.619210 7.250470 3.371472 7.377850 4.220343 40 H 4.692913 8.503457 2.160548 9.962303 5.997873 41 H 5.606982 9.411278 2.142773 9.805369 5.342056 42 H 1.080417 6.904651 4.870598 8.178510 3.147411 43 H 7.598915 1.079762 9.802713 2.944438 8.502119 44 H 3.131663 8.541817 5.902463 8.587372 1.080221 45 H 9.148703 2.750418 11.338871 2.161119 9.630510 46 H 7.193466 4.020114 8.789915 2.144556 6.896659 47 H 10.856419 5.083088 13.175902 3.404638 10.961687 48 H 9.290723 5.885384 11.076356 3.404059 8.677762 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807962 6.138670 8.075139 7.516937 8.387213 33 H 5.718857 4.781693 6.787700 6.016424 6.916938 34 H 6.978568 6.316715 8.182707 7.624205 8.468799 35 H 6.199256 4.730659 7.145906 5.910383 7.024117 36 H 7.666266 6.397428 8.729720 7.633917 8.718045 37 H 6.498528 5.637213 7.608785 6.883635 7.779321 38 H 6.920262 5.145029 7.755567 6.216059 7.451786 39 H 8.770521 6.954160 9.648410 8.025153 9.319315 40 H 11.140754 10.190207 12.368403 11.516030 12.542553 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231397 8.412780 10.340124 9.614002 10.515540 43 H 2.935188 4.300485 4.264965 5.302328 5.289535 44 H 9.786343 8.143425 10.491160 8.971854 10.120317 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229746 3.324489 0.000000 34 H 9.832264 2.600315 1.779572 0.000000 35 H 8.272770 3.058828 4.255709 4.717501 0.000000 36 H 10.003933 2.497817 4.736511 4.539454 1.776682 37 H 9.097611 2.479706 4.891960 4.857301 1.774825 38 H 8.616291 4.034446 2.553442 3.474544 3.463086 39 H 10.468847 4.281070 4.507420 4.623642 3.497831 40 H 13.900823 4.514715 6.141011 4.682636 6.493135 41 H 12.953332 5.773579 6.576043 6.170925 5.545554 42 H 11.793735 4.750616 3.640969 2.545056 6.731803 43 H 6.630679 5.161702 4.657646 5.256095 5.930996 44 H 11.101028 6.907145 4.770756 5.186336 7.115281 45 H 4.585070 6.837376 5.980121 7.034195 6.637988 46 H 4.601957 5.569603 4.236581 5.782499 3.917366 47 H 2.672987 8.953393 7.704723 9.042206 8.149819 48 H 2.675109 8.045870 6.467037 8.129022 6.150891 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967245 4.805638 0.000000 39 H 3.106216 4.656186 2.418283 0.000000 40 H 5.015888 6.213988 6.027254 4.947688 0.000000 41 H 4.496407 6.265190 4.757437 2.498574 4.295687 42 H 6.249202 7.040897 4.525801 5.268872 4.283324 43 H 6.834160 5.632780 6.630875 8.308567 9.340944 44 H 7.179365 8.307598 3.721488 4.599632 6.795812 45 H 7.954359 6.669015 7.476442 9.284421 11.194583 46 H 5.593535 5.068712 4.187139 5.924875 9.419207 47 H 9.702700 8.500489 8.802319 10.710312 13.280690 48 H 7.897265 7.324911 6.270192 7.989287 11.843328 41 42 43 44 45 41 H 0.000000 42 H 6.057152 0.000000 43 H 10.454123 7.573249 0.000000 44 H 5.576991 4.162660 9.346191 0.000000 45 H 11.632318 9.326050 2.300780 10.309533 0.000000 46 H 8.412647 7.795595 4.762613 7.313080 4.292191 47 H 13.167652 11.193186 4.724824 11.460938 2.458077 48 H 10.446752 9.977169 6.318517 8.879801 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779288283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357453020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000002 0.000002 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3167 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 813 241. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 -0.000001318 -0.000000927 2 9 0.000000071 -0.000000951 -0.000000405 3 9 -0.000000023 0.000000750 -0.000000368 4 8 -0.000000030 0.000000728 0.000000191 5 7 -0.000000190 -0.000000197 0.000001256 6 7 0.000000021 -0.000000291 -0.000000603 7 7 0.000000229 0.000000178 0.000001424 8 7 -0.000000098 -0.000000527 0.000002224 9 7 -0.000000073 0.000000877 0.000000546 10 6 -0.000000121 0.000000043 -0.000000003 11 6 -0.000000044 -0.000000101 -0.000000883 12 6 -0.000000010 -0.000000580 0.000000490 13 6 -0.000000018 0.000000240 -0.000000128 14 6 0.000000014 0.000000474 -0.000001362 15 6 0.000000024 -0.000000690 -0.000000659 16 6 0.000000014 -0.000000314 -0.000000409 17 6 0.000000062 0.000000979 0.000000065 18 6 -0.000000007 -0.000000484 -0.000000468 19 6 0.000000051 -0.000000143 -0.000000384 20 6 -0.000000064 0.000001134 -0.000000150 21 6 0.000000009 -0.000000727 0.000001438 22 6 0.000000039 -0.000001379 -0.000000649 23 6 -0.000000024 0.000000540 -0.000000280 24 6 0.000000090 -0.000000290 -0.000000242 25 6 0.000000021 0.000000128 0.000002137 26 6 0.000000009 -0.000000707 -0.000000399 27 6 -0.000000009 0.000000470 -0.000000059 28 6 -0.000000055 -0.000000439 -0.000000100 29 6 -0.000000051 0.000000741 0.000000167 30 6 -0.000000080 0.000000351 0.000000117 31 6 0.000000147 0.000000703 0.000000214 32 1 0.000000027 -0.000000628 -0.000000984 33 1 -0.000000036 -0.000000605 0.000000641 34 1 0.000000022 -0.000001042 0.000000282 35 1 -0.000000007 0.000000859 -0.000001084 36 1 0.000000008 0.000000730 -0.000001394 37 1 -0.000000015 0.000000284 -0.000001870 38 1 -0.000000019 0.000000763 0.000000656 39 1 -0.000000022 0.000001421 0.000000072 40 1 0.000000022 -0.000000583 -0.000000550 41 1 -0.000000039 0.000001695 -0.000000071 42 1 0.000000040 -0.000001175 0.000001184 43 1 0.000000039 -0.000001726 -0.000000717 44 1 -0.000000005 0.000000667 0.000002465 45 1 0.000000026 -0.000001199 -0.000000645 46 1 -0.000000013 0.000000728 0.000000054 47 1 0.000000045 -0.000000674 -0.000000245 48 1 -0.000000033 0.000001289 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000049 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 85 88 169 DE= -3.96D-11 DEPred=-3.34D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00156 0.00325 0.00416 0.00463 0.00519 Eigenvalues --- 0.00623 0.01081 0.01209 0.01523 0.01554 Eigenvalues --- 0.01757 0.01836 0.01955 0.02001 0.02102 Eigenvalues --- 0.02144 0.02150 0.02163 0.02181 0.02193 Eigenvalues --- 0.02201 0.02213 0.02227 0.02243 0.02274 Eigenvalues --- 0.02281 0.02285 0.02354 0.02440 0.02476 Eigenvalues --- 0.02516 0.02927 0.03301 0.03877 0.04783 Eigenvalues --- 0.04922 0.05109 0.05350 0.05597 0.05683 Eigenvalues --- 0.05763 0.05873 0.06456 0.06898 0.07911 Eigenvalues --- 0.08144 0.08287 0.09233 0.10027 0.12283 Eigenvalues --- 0.13420 0.14245 0.15233 0.15628 0.15667 Eigenvalues --- 0.15902 0.15959 0.15982 0.15995 0.16005 Eigenvalues --- 0.16016 0.16037 0.16098 0.16431 0.16733 Eigenvalues --- 0.17642 0.18648 0.20329 0.21719 0.21915 Eigenvalues --- 0.22487 0.22798 0.22827 0.23527 0.23805 Eigenvalues --- 0.24205 0.24285 0.24544 0.24871 0.25236 Eigenvalues --- 0.25587 0.25900 0.26447 0.26633 0.27228 Eigenvalues --- 0.28238 0.28973 0.29772 0.30937 0.31420 Eigenvalues --- 0.32378 0.32988 0.33957 0.34154 0.34438 Eigenvalues --- 0.34577 0.34680 0.34813 0.34850 0.35204 Eigenvalues --- 0.35405 0.35491 0.35532 0.35636 0.35650 Eigenvalues --- 0.35688 0.35893 0.35998 0.36248 0.36548 Eigenvalues --- 0.37002 0.38651 0.41610 0.42326 0.42805 Eigenvalues --- 0.43156 0.43864 0.44149 0.45936 0.46286 Eigenvalues --- 0.46768 0.46989 0.47379 0.47870 0.48065 Eigenvalues --- 0.48486 0.49416 0.49478 0.50284 0.51541 Eigenvalues --- 0.52879 0.53489 0.55084 0.56280 0.60727 Eigenvalues --- 0.63560 0.65738 1.27786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.64403786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55854149D-03 Quartic linear search produced a step of -0.16209. Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 -0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93026 -0.00000 0.00000 -0.00000 0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 0.00000 -0.00000 0.00000 0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 0.00000 -0.00000 0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 A47 2.20905 0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 -0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 -0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 -0.00000 0.00000 0.00000 1.92930 A55 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 -0.00000 -0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 -0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 -0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 0.00000 -0.00000 0.00000 -0.00000 2.10064 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 -0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 -0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 0.00000 -0.00000 0.00000 0.00000 -0.00598 D4 3.12240 -0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 0.00000 0.00000 -2.82730 D6 -0.74197 0.00000 0.00000 0.00000 0.00000 -0.74197 D7 1.37385 -0.00000 0.00000 -0.00000 0.00000 1.37385 D8 3.03543 -0.00000 -0.00000 -0.00000 -0.00000 3.03543 D9 0.01182 -0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 -0.00000 -0.00000 -0.00000 -0.00000 -1.03352 D11 1.04953 -0.00000 -0.00000 -0.00000 -0.00000 1.04953 D12 3.11568 -0.00000 -0.00000 -0.00000 -0.00000 3.11568 D13 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 D14 -2.23755 -0.00000 -0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17140 -0.00000 -0.00000 -0.00000 -0.00000 -0.17140 D16 -0.01814 0.00000 -0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02637 0.00000 0.00000 0.00000 0.00000 -3.02637 D19 0.11947 0.00000 0.00000 0.00000 0.00000 0.11947 D20 -0.00572 0.00000 0.00000 -0.00000 -0.00000 -0.00572 D21 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D22 0.00094 0.00000 -0.00000 0.00000 0.00000 0.00094 D23 -3.12672 -0.00000 -0.00000 0.00000 -0.00000 -3.12672 D24 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 -0.00000 -0.00000 0.00000 0.00000 0.01559 D27 -3.13047 0.00000 -0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00833 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90220 -0.00000 -0.00000 0.00000 -0.00000 -0.90220 D31 1.26400 -0.00000 -0.00000 0.00000 -0.00000 1.26400 D32 -2.97265 -0.00000 -0.00000 0.00000 -0.00000 -2.97265 D33 -2.97260 -0.00000 -0.00000 0.00000 -0.00000 -2.97260 D34 -0.80639 -0.00000 -0.00000 0.00000 -0.00000 -0.80640 D35 1.24014 -0.00000 -0.00000 0.00000 -0.00000 1.24014 D36 1.19358 0.00000 -0.00000 0.00000 -0.00000 1.19358 D37 -2.92340 -0.00000 -0.00000 0.00000 -0.00000 -2.92340 D38 -0.87687 0.00000 -0.00000 0.00000 -0.00000 -0.87687 D39 1.23723 -0.00000 -0.00000 -0.00000 -0.00000 1.23723 D40 -0.84653 -0.00000 -0.00000 -0.00000 -0.00000 -0.84653 D41 -2.95256 -0.00000 -0.00000 -0.00000 -0.00000 -2.95256 D42 -2.99179 0.00000 -0.00000 -0.00000 -0.00000 -2.99179 D43 1.20763 0.00000 -0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 0.00000 -0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 0.00000 -0.00000 -0.00000 -0.00000 -0.88317 D46 -2.96693 0.00000 -0.00000 -0.00000 -0.00000 -2.96694 D47 1.21022 -0.00000 -0.00000 -0.00000 -0.00000 1.21022 D48 -3.05756 -0.00000 -0.00000 -0.00000 -0.00000 -3.05756 D49 0.08104 -0.00000 -0.00000 -0.00000 -0.00001 0.08103 D50 1.16396 -0.00000 -0.00000 -0.00000 -0.00000 1.16396 D51 -1.98062 -0.00000 -0.00000 -0.00000 -0.00001 -1.98063 D52 -0.95431 -0.00000 -0.00000 -0.00000 -0.00000 -0.95432 D53 2.18429 -0.00000 -0.00000 -0.00000 -0.00001 2.18428 D54 1.11753 0.00000 0.00000 0.00001 0.00001 1.11753 D55 -0.98368 0.00000 0.00000 0.00001 0.00001 -0.98368 D56 -3.07386 0.00000 0.00000 0.00001 0.00001 -3.07385 D57 -1.06753 -0.00000 0.00000 0.00001 0.00001 -1.06752 D58 3.11445 -0.00000 0.00000 0.00001 0.00001 3.11446 D59 1.02427 -0.00000 0.00000 0.00001 0.00001 1.02428 D60 -3.12310 0.00000 0.00000 0.00001 0.00001 -3.12309 D61 1.05888 0.00000 0.00000 0.00001 0.00001 1.05889 D62 -1.03130 0.00000 0.00000 0.00001 0.00001 -1.03129 D63 1.92798 -0.00000 -0.00001 0.00000 -0.00001 1.92798 D64 -1.21766 -0.00000 -0.00001 0.00001 -0.00000 -1.21766 D65 -2.17882 -0.00000 -0.00001 0.00000 -0.00001 -2.17882 D66 0.95873 -0.00000 -0.00001 0.00001 -0.00000 0.95872 D67 -0.10688 -0.00000 -0.00001 0.00000 -0.00001 -0.10689 D68 3.03066 -0.00000 -0.00001 0.00001 -0.00000 3.03066 D69 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D70 3.13389 0.00000 -0.00000 -0.00000 -0.00000 3.13389 D71 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D74 0.01367 -0.00000 0.00000 0.00000 0.00000 0.01367 D75 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 -0.00000 -0.00000 -0.00000 -0.00000 -3.13073 D77 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D78 -0.00156 -0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 -0.00000 -0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 -0.00000 -0.00000 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3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 -0.00000 -0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 -0.00000 -0.00000 -0.00000 0.02638 D103 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D104 -3.11710 0.00000 0.00000 -0.00000 -0.00000 -3.11710 D105 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 -0.00000 0.00000 -0.00000 3.12248 D112 -0.01228 -0.00000 -0.00000 0.00000 0.00000 -0.01228 D113 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.242749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719702 2.594766 2 9 0 -3.548505 -0.954852 1.778523 3 9 0 -6.994530 -0.945071 -1.383004 4 8 0 -0.814691 0.222594 -1.278023 5 7 0 -2.097953 2.014384 0.698588 6 7 0 1.549812 -1.063091 0.252814 7 7 0 -1.832683 2.723076 -0.422901 8 7 0 -3.638137 3.568441 0.633404 9 7 0 8.612152 1.019677 -1.665189 10 6 0 -1.509663 -0.228785 -0.144025 11 6 0 -0.881543 -1.592050 0.276924 12 6 0 -1.347337 0.810980 0.992399 13 6 0 -2.997372 -0.431836 -0.467395 14 6 0 -0.813227 -2.562900 -0.906244 15 6 0 0.483072 -1.423735 0.893564 16 6 0 -3.942579 -0.781208 0.494753 17 6 0 -3.470304 -0.266410 -1.769011 18 6 0 2.649741 -0.992353 1.080793 19 6 0 -5.287165 -0.959098 0.221176 20 6 0 -4.810816 -0.435671 -2.096709 21 6 0 -3.181660 2.524956 1.303417 22 6 0 2.404305 -1.311079 2.387669 23 6 0 -5.698475 -0.778905 -1.090281 24 6 0 3.943159 -0.575760 0.505415 25 6 0 -2.782856 3.642507 -0.414567 26 6 0 5.141580 -0.713948 1.215407 27 6 0 3.975166 -0.026264 -0.781546 28 6 0 6.343819 -0.303468 0.662334 29 6 0 5.172804 0.385606 -1.344648 30 6 0 6.363287 0.250376 -0.622610 31 6 0 7.607156 0.675817 -1.200144 32 1 0 -1.539511 -2.010875 1.044088 33 1 0 -0.290327 1.069775 1.080949 34 1 0 -1.705024 0.422713 1.945137 35 1 0 -0.146063 -2.170483 -1.674231 36 1 0 -1.805646 -2.709199 -1.339317 37 1 0 -0.434471 -3.531941 -0.572752 38 1 0 -0.993021 1.173789 -1.371698 39 1 0 -2.753562 -0.004770 -2.537703 40 1 0 -5.985369 -1.226430 1.003849 41 1 0 -5.166831 -0.304922 -3.111214 42 1 0 -3.589797 2.111629 2.214397 43 1 0 3.087505 -1.316030 3.223791 44 1 0 -2.853480 4.391705 -1.189545 45 1 0 5.144372 -1.157859 2.205028 46 1 0 3.046705 0.073287 -1.331493 47 1 0 7.268792 -0.414856 1.216632 48 1 0 5.191315 0.813055 -2.340795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606253 4.266449 6.290061 0.000000 5 N 5.064251 3.476596 6.088339 2.960450 0.000000 6 N 2.560557 5.322813 8.700323 3.096340 4.793304 7 N 5.959197 4.617084 6.404823 2.831952 1.352905 8 N 7.145794 4.666852 5.975205 4.777038 2.188951 9 N 9.352722 12.792166 15.732400 9.468401 11.012867 10 C 3.850640 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367304 2.390661 3.829337 12 C 3.656293 2.929384 6.373150 2.405145 1.448424 13 C 5.007410 2.370958 4.132677 2.418572 2.855252 14 C 3.925562 4.156385 6.407275 2.810195 5.017723 15 C 1.747183 4.154108 7.831119 3.018340 4.303530 16 C 5.225516 1.354072 3.587092 3.732832 3.355522 17 C 6.241874 3.614563 3.609674 2.744536 3.629658 18 C 2.536185 6.237507 9.954120 4.363760 5.632687 19 C 6.530945 2.334156 2.342795 4.862819 4.386410 20 C 7.387510 4.108576 2.353183 4.131897 4.601748 21 C 5.927764 3.531199 5.813426 4.191330 1.341984 22 C 1.717087 5.994489 10.133610 5.113842 5.846540 23 C 7.486020 3.589340 1.339051 4.988947 4.895536 24 C 3.984185 7.608517 11.105654 5.143457 6.575804 25 C 7.091304 5.150880 6.302534 4.039187 2.087819 26 C 4.712210 8.711642 12.413312 6.524681 7.753821 27 C 4.967135 8.001366 11.024527 4.821945 6.575548 28 C 6.085796 9.976385 13.509501 7.435455 8.754272 29 C 6.286280 9.360142 12.239943 5.990085 7.726038 30 C 6.763713 10.269451 13.432743 7.207892 8.743562 31 C 8.195603 11.661060 14.692514 8.434393 9.979284 32 H 2.780064 2.385506 6.064978 3.302415 4.078473 33 H 3.339757 3.898903 7.421388 2.560746 2.075090 34 H 3.322113 2.307351 6.397362 3.349851 2.059537 35 H 4.385145 4.997587 6.963329 2.516120 5.191653 36 H 4.794232 3.979474 5.480746 3.095344 5.152741 37 H 3.836544 4.676226 7.098083 3.839076 5.928340 38 H 5.209737 4.580993 6.364574 0.972290 2.492702 39 H 6.446268 4.490478 4.494808 2.323297 3.870451 40 H 6.937738 2.571416 2.606653 5.834597 5.070312 41 H 8.340400 5.191427 2.595570 4.751840 5.414036 42 H 5.801111 3.097579 5.820388 4.844240 2.129021 43 H 2.454607 6.801167 11.090879 6.153115 6.660126 44 H 8.040613 6.154523 6.757729 4.641765 3.128502 45 H 4.447791 8.705701 12.659865 7.039014 8.048836 46 H 4.889547 7.363835 10.092874 3.864651 5.861450 47 H 6.789965 10.845332 14.507984 8.483651 9.690485 48 H 7.106669 9.822359 12.349219 6.127825 7.988397 6 7 8 9 10 6 N 0.000000 7 N 5.121808 0.000000 8 N 6.964966 2.256122 0.000000 9 N 7.608765 10.655488 12.722001 0.000000 10 C 3.195925 2.982548 4.421959 10.311340 0.000000 11 C 2.488347 4.473783 5.861446 10.036094 1.558918 12 C 3.528825 2.427909 3.602809 10.310080 1.548845 13 C 4.646942 3.363324 4.198161 11.761065 1.535929 14 C 3.029323 5.405039 6.924159 10.111807 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504939 4.192107 4.362495 12.865839 2.575323 17 C 5.470288 3.664811 4.528339 12.151155 2.546784 18 C 1.378549 6.013122 7.780644 6.865787 4.402711 19 C 6.837841 5.089861 4.836097 14.165625 3.864744 20 C 6.809663 4.652805 4.986142 13.508528 3.841014 21 C 6.030314 2.199810 1.321419 12.254489 3.531820 22 C 2.312847 6.490437 7.962302 7.771451 4.785392 23 C 7.377149 5.258670 5.110333 14.434662 4.329455 24 C 2.455484 6.715983 8.640997 5.390403 5.502311 25 C 6.431179 1.322215 1.354708 11.759655 4.084251 26 C 3.734873 7.945912 9.785755 4.831994 6.806061 27 C 2.833241 6.435729 8.537352 4.834921 5.525468 28 C 4.871061 8.785948 10.706632 3.509047 7.895123 29 C 4.216240 7.442462 9.574749 3.511966 6.817209 30 C 5.065679 8.563180 10.612050 2.595417 7.902024 31 C 6.467326 9.690508 11.755245 1.159536 9.222260 32 H 3.326909 4.964705 5.975087 10.935296 2.142043 33 H 2.936161 2.715479 4.201363 9.316541 2.161851 34 H 3.957971 3.303872 3.918313 10.946915 2.197092 35 H 2.795677 5.325169 7.103169 9.321134 2.823318 36 H 4.062469 5.509098 6.830697 11.069834 2.769257 37 H 3.273249 6.411138 7.882495 10.185875 3.500098 38 H 3.756152 2.001384 4.092851 9.610892 1.934247 39 H 5.236990 3.572331 4.858624 11.445097 2.706873 40 H 7.574278 5.905846 5.351403 15.008544 4.727034 41 H 7.550152 5.245220 5.600180 13.917827 4.710083 42 H 6.351554 3.227485 2.150390 12.850335 3.920031 43 H 3.354874 7.336279 8.706458 7.738177 5.801572 44 H 7.157107 2.100975 2.148626 11.960666 4.924214 45 H 4.091574 8.405174 10.096552 5.634337 7.117402 46 H 2.458062 5.626308 7.795129 5.655193 4.718243 47 H 5.835742 9.765835 11.626173 3.488179 8.885228 48 H 4.848430 7.527486 9.715824 3.493030 7.128418 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863944 4.489797 17 C 3.555961 3.645977 1.394717 3.616392 4.904884 18 C 3.670942 4.385939 5.882258 4.290348 2.217115 19 C 4.451206 4.387505 2.448527 4.884606 5.827832 20 C 4.733976 4.805457 2.437880 4.682203 6.159810 21 C 4.826382 2.529662 3.451428 6.031447 5.402814 22 C 3.915480 4.530423 6.172728 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204051 6.524030 24 C 4.935869 5.490860 7.009853 5.344596 3.583562 25 C 5.611928 3.472435 4.080328 6.529032 6.168005 26 C 6.158719 6.669421 8.315885 6.586331 4.723248 27 C 5.211494 5.672469 6.991386 5.420220 4.117480 28 C 7.349479 7.778485 9.410134 7.667384 5.971333 29 C 6.572347 6.939379 8.257698 6.687186 5.502444 30 C 7.529360 7.897864 9.386770 7.713451 6.299076 31 C 8.909712 9.220003 10.687368 9.026545 7.716496 32 H 1.094018 2.828863 2.627414 2.153141 2.111453 33 H 2.842764 1.091827 3.461256 4.173570 2.617413 34 H 2.742321 1.089220 2.867182 4.223691 3.050072 35 H 2.163913 4.176493 3.550959 1.090368 2.747182 36 H 2.171226 4.247188 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726995 38 H 3.221839 2.417876 2.722722 3.769856 3.749319 39 H 3.734439 3.886455 2.127910 3.601470 4.925734 40 H 5.168282 5.065818 3.424042 5.673241 6.472389 41 H 5.612474 5.716066 3.422344 5.377195 7.015083 42 H 4.980529 2.865936 3.743286 6.268888 5.552626 43 H 4.951116 5.401028 7.171637 5.816149 3.496374 44 H 6.468724 4.455439 4.879421 7.253235 7.020774 45 H 6.341747 6.891232 8.599823 6.866377 4.849571 46 H 4.559768 5.025164 6.126392 4.693548 3.710009 47 H 8.288353 8.705782 10.403382 8.627846 6.867911 48 H 7.036803 7.339221 8.491995 7.036302 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789944 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161112 6.813683 4.212247 4.793779 22 C 6.644308 7.271888 1.367388 7.998518 8.540138 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888420 7.760679 1.475648 9.242652 9.133605 25 C 4.662732 4.193654 7.295967 5.277357 4.855281 26 C 9.112947 9.125327 2.510954 10.478898 10.492747 27 C 8.055406 7.514505 2.481610 9.363034 8.893298 28 C 10.298850 10.110877 3.780990 11.657798 11.491548 29 C 9.372036 8.678049 3.761301 10.661660 10.045535 30 C 10.417463 9.913669 4.270408 11.743416 11.291776 31 C 11.764012 11.132005 5.706262 13.075038 12.499811 32 H 2.754739 3.832055 4.311446 3.978483 4.800762 33 H 4.136267 4.474362 3.591153 5.461128 5.727015 34 H 2.925695 4.169653 4.659773 4.208703 5.169071 35 H 4.587822 3.832109 4.098130 5.611679 4.994795 36 H 3.412835 2.987129 5.353034 4.197495 3.843647 37 H 4.583985 4.616386 4.323897 5.549638 5.573305 38 H 4.000693 2.892916 4.896591 5.052338 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383805 4.640785 7.060566 4.035264 5.154150 43 H 7.560143 8.308708 2.211073 8.903830 9.563798 44 H 5.548156 4.734373 8.026704 6.045167 5.287501 45 H 9.254165 9.528920 2.741255 10.620364 10.868867 46 H 7.274299 6.540507 2.666888 8.539905 7.911083 47 H 11.240559 11.147390 4.656993 12.607109 12.525797 48 H 9.695877 8.747333 4.628862 10.931732 10.082734 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793709 8.833707 0.000000 24 C 7.811165 2.540009 9.774897 0.000000 25 C 2.087925 7.700465 5.339130 7.992460 0.000000 26 C 8.931661 3.037011 11.082743 1.399785 9.188699 27 C 7.878830 3.763281 9.707786 1.399729 7.698403 28 C 9.957195 4.417220 12.178446 2.421144 10.001331 29 C 9.021427 4.947072 10.936430 2.420535 8.646675 30 C 9.999466 5.212817 12.114629 2.794989 9.757139 31 C 11.228789 6.624939 13.385369 4.230869 10.833777 32 H 4.830908 4.224761 4.834280 5.692924 5.969447 33 H 3.244511 3.825837 6.113912 4.578365 3.881779 34 H 2.647959 4.482014 5.158033 5.913689 4.134851 35 H 6.334696 4.872574 5.753847 4.900584 6.506172 36 H 6.022777 5.793863 4.352260 6.403386 6.492632 37 H 6.910359 4.664223 5.962951 5.391205 7.550671 38 H 3.711069 5.643513 5.102303 5.563304 3.195962 39 H 4.619197 7.250471 3.371472 7.377850 4.220331 40 H 4.692912 8.503455 2.160548 9.962302 5.997878 41 H 5.606967 9.411279 2.142773 9.805369 5.342044 42 H 1.080417 6.904651 4.870586 8.178514 3.147410 43 H 7.598911 1.079762 9.802712 2.944437 8.502109 44 H 3.131663 8.541810 5.902462 8.587369 1.080221 45 H 9.148707 2.750418 11.338871 2.161119 9.630510 46 H 7.193467 4.020113 8.789914 2.144556 6.896656 47 H 10.856426 5.083088 13.175902 3.404638 10.961689 48 H 9.290727 5.885384 11.076356 3.404059 8.677763 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435881 32 H 6.807961 6.138671 8.075138 7.516938 8.387213 33 H 5.718860 4.781697 6.787705 6.016429 6.916944 34 H 6.978573 6.316719 8.182713 7.624211 8.468805 35 H 6.199247 4.730654 7.145897 5.910377 7.024109 36 H 7.666263 6.397424 8.729715 7.633912 8.718040 37 H 6.498534 5.637222 7.608790 6.883642 7.779327 38 H 6.920260 5.145026 7.755566 6.216058 7.451785 39 H 8.770521 6.954160 9.648409 8.025152 9.319315 40 H 11.140753 10.190206 12.368402 11.516029 12.542553 41 H 11.187058 9.438279 12.113411 10.512166 11.808688 42 H 9.231403 8.412783 10.340131 9.614007 10.515548 43 H 2.935189 4.300484 4.264965 5.302327 5.289535 44 H 9.786341 8.143422 10.491159 8.971852 10.120317 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229753 3.324488 0.000000 34 H 9.832271 2.600315 1.779572 0.000000 35 H 8.272762 3.058828 4.255713 4.717504 0.000000 36 H 10.003926 2.497820 4.736510 4.539454 1.776682 37 H 9.097616 2.479703 4.891963 4.857300 1.774825 38 H 8.616291 4.034446 2.553444 3.474545 3.463093 39 H 10.468847 4.281075 4.507417 4.623638 3.497849 40 H 13.900823 4.514712 6.141010 4.682633 6.493138 41 H 12.953331 5.773583 6.576040 6.170920 5.545570 42 H 11.793744 4.750614 3.640970 2.545055 6.731805 43 H 6.630679 5.161704 4.657638 5.256093 5.930992 44 H 11.101030 6.907146 4.770756 5.186336 7.115289 45 H 4.585070 6.837375 5.980122 7.034200 6.637978 46 H 4.601957 5.569604 4.236585 5.782502 3.917363 47 H 2.672987 8.953393 7.704728 9.042213 8.149809 48 H 2.675109 8.045871 6.467043 8.129027 6.150887 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805641 0.000000 39 H 3.106221 4.656195 2.418279 0.000000 40 H 5.015886 6.213978 6.027255 4.947688 0.000000 41 H 4.496413 6.265196 4.757434 2.498574 4.295687 42 H 6.249197 7.040892 4.525800 5.268860 4.283320 43 H 6.834164 5.632789 6.630868 8.308566 9.340942 44 H 7.179361 8.307600 3.721488 4.599620 6.795818 45 H 7.954356 6.669019 7.476439 9.284421 11.194582 46 H 5.593532 5.068722 4.187136 5.924874 9.419206 47 H 9.702696 8.500493 8.802318 10.710312 13.280690 48 H 7.897259 7.324919 6.270191 7.989286 11.843328 41 42 43 44 45 41 H 0.000000 42 H 6.057135 0.000000 43 H 10.454123 7.573247 0.000000 44 H 5.576980 4.162659 9.346180 0.000000 45 H 11.632318 9.326057 2.300782 10.309531 0.000000 46 H 8.412646 7.795597 4.762612 7.313075 4.292191 47 H 13.167652 11.193195 4.724825 11.460939 2.458077 48 H 10.446751 9.977174 6.318516 8.879800 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781183616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359348239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 2 cycles NFock= 2 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 0.000000050 -0.000001478 -0.000000980 2 9 -0.000000018 -0.000000976 -0.000000450 3 9 -0.000000045 0.000000710 -0.000000391 4 8 0.000000042 0.000000700 0.000000200 5 7 -0.000000117 -0.000000466 0.000001318 6 7 0.000000077 -0.000000031 -0.000000525 7 7 -0.000000088 0.000000144 0.000001515 8 7 0.000000093 -0.000000390 0.000002047 9 7 -0.000000100 0.000000930 0.000000544 10 6 -0.000000073 0.000000094 0.000000021 11 6 0.000000003 -0.000000160 -0.000000811 12 6 0.000000014 -0.000000565 0.000000474 13 6 -0.000000069 0.000000232 -0.000000161 14 6 -0.000000040 0.000000505 -0.000001305 15 6 -0.000000081 -0.000000408 -0.000000607 16 6 0.000000022 -0.000000275 -0.000000366 17 6 0.000000068 0.000000936 0.000000051 18 6 0.000000040 -0.000000694 -0.000000527 19 6 0.000000048 -0.000000074 -0.000000365 20 6 -0.000000047 0.000001054 -0.000000164 21 6 0.000000182 -0.000000738 0.000001486 22 6 0.000000019 -0.000001297 -0.000000719 23 6 -0.000000014 0.000000594 -0.000000262 24 6 0.000000020 -0.000000316 -0.000000355 25 6 -0.000000054 0.000000357 0.000002005 26 6 -0.000000044 -0.000000645 -0.000000419 27 6 -0.000000031 0.000000371 0.000000066 28 6 -0.000000008 -0.000000403 -0.000000077 29 6 -0.000000148 0.000000729 0.000000151 30 6 -0.000000126 0.000000294 0.000000162 31 6 0.000000310 0.000000740 0.000000204 32 1 0.000000062 -0.000000634 -0.000001026 33 1 0.000000038 -0.000000596 0.000000621 34 1 0.000000049 -0.000001049 0.000000283 35 1 -0.000000026 0.000000933 -0.000001162 36 1 -0.000000034 0.000000699 -0.000001407 37 1 0.000000016 0.000000311 -0.000001877 38 1 -0.000000025 0.000000726 0.000000736 39 1 -0.000000054 0.000001309 0.000000065 40 1 0.000000001 -0.000000535 -0.000000551 41 1 -0.000000036 0.000001644 -0.000000064 42 1 0.000000043 -0.000001216 0.000001281 43 1 0.000000059 -0.000001806 -0.000000719 44 1 -0.000000036 0.000000613 0.000002472 45 1 0.000000028 -0.000001241 -0.000000630 46 1 -0.000000013 0.000000721 0.000000059 47 1 0.000000051 -0.000000655 -0.000000267 48 1 -0.000000006 0.000001299 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002472 RMS 0.000000700 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 0.000000078 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 72 83 85 88 170 DE= 5.91D-12 DEPred=-7.24D-12 R=-8.16D-01 Trust test=-8.16D-01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00299 0.00341 0.00470 0.00511 Eigenvalues --- 0.00582 0.01067 0.01247 0.01530 0.01628 Eigenvalues --- 0.01729 0.01839 0.01956 0.01977 0.02102 Eigenvalues --- 0.02148 0.02161 0.02171 0.02181 0.02193 Eigenvalues --- 0.02213 0.02218 0.02219 0.02244 0.02274 Eigenvalues --- 0.02283 0.02287 0.02355 0.02422 0.02490 Eigenvalues --- 0.02524 0.02891 0.03279 0.03892 0.04793 Eigenvalues --- 0.04901 0.05106 0.05391 0.05598 0.05685 Eigenvalues --- 0.05763 0.06002 0.06472 0.06937 0.07980 Eigenvalues --- 0.08113 0.08284 0.09226 0.09618 0.12250 Eigenvalues --- 0.13520 0.14266 0.15273 0.15657 0.15715 Eigenvalues --- 0.15908 0.15967 0.15985 0.15993 0.16005 Eigenvalues --- 0.16020 0.16044 0.16110 0.16468 0.16796 Eigenvalues --- 0.17612 0.19134 0.20627 0.21596 0.21923 Eigenvalues --- 0.22469 0.22781 0.22807 0.23429 0.23812 Eigenvalues --- 0.24196 0.24276 0.24549 0.24879 0.25278 Eigenvalues --- 0.25592 0.25905 0.26444 0.26851 0.27206 Eigenvalues --- 0.28341 0.29191 0.29839 0.31188 0.31405 Eigenvalues --- 0.32366 0.32965 0.34006 0.34239 0.34405 Eigenvalues --- 0.34554 0.34643 0.34783 0.34851 0.35246 Eigenvalues --- 0.35405 0.35491 0.35532 0.35636 0.35643 Eigenvalues --- 0.35755 0.35784 0.35958 0.36247 0.36549 Eigenvalues --- 0.37386 0.38704 0.41672 0.42571 0.42613 Eigenvalues --- 0.43110 0.43794 0.44214 0.45953 0.46283 Eigenvalues --- 0.46791 0.47015 0.47412 0.47842 0.48066 Eigenvalues --- 0.48285 0.49568 0.49588 0.50678 0.51598 Eigenvalues --- 0.52771 0.53551 0.55074 0.56339 0.61140 Eigenvalues --- 0.63275 0.65024 1.27808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.31461377D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33017155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 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2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 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-0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.840626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749450 -1.719774 2.594747 2 9 0 -3.548490 -0.954784 1.778544 3 9 0 -6.994550 -0.945049 -1.382946 4 8 0 -0.814698 0.222552 -1.278061 5 7 0 -2.097910 2.014383 0.698551 6 7 0 1.549802 -1.063105 0.252809 7 7 0 -1.832660 2.723053 -0.422957 8 7 0 -3.638067 3.568468 0.633390 9 7 0 8.612122 1.019795 -1.665129 10 6 0 -1.509659 -0.228802 -0.144047 11 6 0 -0.881553 -1.592071 0.276911 12 6 0 -1.347301 0.810974 0.992361 13 6 0 -2.997375 -0.431839 -0.467395 14 6 0 -0.813246 -2.562929 -0.906251 15 6 0 0.483063 -1.423766 0.893552 16 6 0 -3.942576 -0.781171 0.494774 17 6 0 -3.470319 -0.266447 -1.769011 18 6 0 2.649731 -0.992385 1.080789 19 6 0 -5.287168 -0.959050 0.221217 20 6 0 -4.810836 -0.435701 -2.096689 21 6 0 -3.181589 2.524985 1.303404 22 6 0 2.404298 -1.311145 2.387657 23 6 0 -5.698489 -0.778892 -1.090242 24 6 0 3.943145 -0.575767 0.505421 25 6 0 -2.782816 3.642502 -0.414608 26 6 0 5.141570 -0.713982 1.215402 27 6 0 3.975145 -0.026215 -0.781516 28 6 0 6.343805 -0.303472 0.662342 29 6 0 5.172779 0.385685 -1.344605 30 6 0 6.363265 0.250430 -0.622577 31 6 0 7.607130 0.675905 -1.200095 32 1 0 -1.539526 -2.010884 1.044077 33 1 0 -0.290287 1.069759 1.080887 34 1 0 -1.704974 0.422723 1.945111 35 1 0 -0.146080 -2.170521 -1.674241 36 1 0 -1.805666 -2.709224 -1.339322 37 1 0 -0.434496 -3.531971 -0.572753 38 1 0 -0.993020 1.173747 -1.371748 39 1 0 -2.753581 -0.004842 -2.537718 40 1 0 -5.985367 -1.226348 1.003906 41 1 0 -5.166860 -0.304979 -3.111195 42 1 0 -3.589706 2.111677 2.214402 43 1 0 3.087499 -1.316114 3.223777 44 1 0 -2.853450 4.391690 -1.189596 45 1 0 5.144367 -1.157938 2.205003 46 1 0 3.046681 0.073356 -1.331455 47 1 0 7.268781 -0.414880 1.216631 48 1 0 5.191284 0.813178 -2.340733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441135 0.000000 3 F 8.740238 4.676584 0.000000 4 O 4.606282 4.266447 6.290060 0.000000 5 N 5.064282 3.476567 6.088345 2.960454 0.000000 6 N 2.560557 5.322798 8.700320 3.096342 4.793268 7 N 5.959240 4.617051 6.404815 2.831952 1.352904 8 N 7.145819 4.666820 5.975234 4.777050 2.188951 9 N 9.352721 12.792119 15.732400 9.468387 11.012764 10 C 3.850657 2.894864 5.668501 1.404521 2.467366 11 C 2.837048 3.126273 6.367298 2.390662 3.829336 12 C 3.656322 2.929371 6.373156 2.405145 1.448424 13 C 5.007413 2.370957 4.132677 2.418571 2.855253 14 C 3.925546 4.156418 6.407284 2.810187 5.017723 15 C 1.747183 4.154103 7.831111 3.018352 4.303524 16 C 5.225511 1.354072 3.587092 3.732830 3.355509 17 C 6.241874 3.614562 3.609674 2.744535 3.629677 18 C 2.536185 6.237485 9.954114 4.363773 5.632660 19 C 6.530934 2.334156 2.342795 4.862818 4.386401 20 C 7.387503 4.108576 2.353183 4.131896 4.601766 21 C 5.927783 3.531170 5.813457 4.191340 1.341984 22 C 1.717087 5.994472 10.133598 5.113868 5.846545 23 C 7.486008 3.589340 1.339051 4.988946 4.895542 24 C 3.984184 7.608488 11.105650 5.143461 6.575753 25 C 7.091341 5.150845 6.302540 4.039195 2.087819 26 C 4.712211 8.711616 12.413307 6.524690 7.753785 27 C 4.967133 8.001327 11.024526 4.821933 6.575457 28 C 6.085796 9.976353 13.509498 7.435458 8.754217 29 C 6.286278 9.360098 12.239943 5.990069 7.725934 30 C 6.763712 10.269411 13.432742 7.207884 8.743477 31 C 8.195602 11.661016 14.692514 8.434382 9.979188 32 H 2.780060 2.385524 6.064959 3.302414 4.078475 33 H 3.339808 3.898895 7.421392 2.560743 2.075090 34 H 3.322124 2.307341 6.397373 3.349850 2.059538 35 H 4.385134 4.997613 6.963345 2.516110 5.191648 36 H 4.794218 3.979520 5.480760 3.095332 5.152746 37 H 3.836514 4.676264 7.098090 3.839070 5.928339 38 H 5.209774 4.580983 6.364572 0.972290 2.492707 39 H 6.446271 4.490477 4.494808 2.323297 3.870479 40 H 6.937723 2.571416 2.606653 5.834595 5.070296 41 H 8.340392 5.191427 2.595570 4.751839 5.414061 42 H 5.801116 3.097556 5.820434 4.844250 2.129020 43 H 2.454607 6.801147 11.090865 6.153144 6.660139 44 H 8.040654 6.154487 6.757727 4.641772 3.128502 45 H 4.447793 8.705682 12.659858 7.039030 8.048826 46 H 4.889544 7.363792 10.092874 3.864629 5.861342 47 H 6.789966 10.845303 14.507980 8.483658 9.690440 48 H 7.106666 9.822310 12.349221 6.127800 7.988272 6 7 8 9 10 6 N 0.000000 7 N 5.121787 0.000000 8 N 6.964933 2.256122 0.000000 9 N 7.608766 10.655400 12.721873 0.000000 10 C 3.195912 2.982544 4.421967 10.311311 0.000000 11 C 2.488347 4.473781 5.861451 10.036096 1.558918 12 C 3.528784 2.427909 3.602810 10.309993 1.548845 13 C 4.646935 3.363314 4.198174 11.761047 1.535929 14 C 3.029337 5.405033 6.924171 10.111842 2.552272 15 C 1.295592 4.928679 6.478718 8.865632 2.544698 16 C 5.504929 4.192083 4.362487 12.865811 2.575323 17 C 5.470286 3.664819 4.528382 12.151156 2.546784 18 C 1.378549 6.013116 7.780614 6.865787 4.402705 19 C 6.837834 5.089839 4.836097 14.165605 3.864744 20 C 6.809661 4.652809 4.986189 13.508535 3.841014 21 C 6.030273 2.199810 1.321419 12.254362 3.531828 22 C 2.312847 6.490463 7.962301 7.771449 4.785399 23 C 7.377146 5.258661 5.110360 14.434658 4.329455 24 C 2.455484 6.715953 8.640940 5.390403 5.502297 25 C 6.431155 1.322215 1.354708 11.759549 4.084254 26 C 3.734872 7.945899 9.785711 4.831994 6.806052 27 C 2.833242 6.435654 8.537254 4.834921 5.525440 28 C 4.871060 8.785916 10.706565 3.509048 7.895109 29 C 4.216241 7.442372 9.574632 3.511967 6.817178 30 C 5.065679 8.563113 10.611950 2.595418 7.901999 31 C 6.467326 9.690428 11.755128 1.159536 9.222233 32 H 3.326911 4.964703 5.975090 10.935299 2.142042 33 H 2.936111 2.715482 4.201361 9.316436 2.161850 34 H 3.957920 3.303872 3.918313 10.946816 2.197092 35 H 2.795694 5.325161 7.103178 9.321174 2.823316 36 H 4.062481 5.509091 6.830717 11.069870 2.769258 37 H 3.273269 6.411133 7.882505 10.185929 3.500098 38 H 3.756146 2.001386 4.092864 9.610855 1.934247 39 H 5.236990 3.572354 4.858681 11.445107 2.706872 40 H 7.574270 5.905817 5.351388 15.008517 4.727034 41 H 7.550153 5.245234 5.600242 13.917847 4.710083 42 H 6.351506 3.227484 2.150391 12.850197 3.920041 43 H 3.354874 7.336314 8.706462 7.738173 5.801582 44 H 7.157090 2.100975 2.148626 11.960566 4.924215 45 H 4.091571 8.405187 10.096536 5.634337 7.117401 46 H 2.458064 5.626210 7.795016 5.655194 4.718206 47 H 5.835741 9.765813 11.626116 3.488179 8.885217 48 H 4.848432 7.527369 9.715682 3.493030 7.128380 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525239 2.529469 0.000000 14 C 1.532026 3.908090 3.082947 0.000000 15 C 1.506900 2.890339 3.866464 2.493471 0.000000 16 C 3.174096 3.085121 1.393271 3.863967 4.489792 17 C 3.555950 3.645986 1.394717 3.616382 4.904880 18 C 3.670941 4.385909 5.882253 4.290355 2.217115 19 C 4.451208 4.387504 2.448527 4.884628 5.827826 20 C 4.733966 4.805466 2.437880 4.682198 6.159804 21 C 4.826386 2.529662 3.451445 6.031459 5.402803 22 C 3.915480 4.530423 6.172728 4.771727 2.436427 23 C 5.072794 5.079148 2.793636 5.204061 6.524024 24 C 4.935869 5.490809 7.009844 5.344612 3.583562 25 C 5.611929 3.472436 4.080328 6.529035 6.168007 26 C 6.158719 6.669384 8.315878 6.586337 4.723247 27 C 5.211496 5.672386 6.991369 5.420255 4.117479 28 C 7.349479 7.778433 9.410124 7.667399 5.971333 29 C 6.572349 6.939289 8.257679 6.687224 5.502444 30 C 7.529361 7.897789 9.386755 7.713480 6.299076 31 C 8.909714 9.219921 10.687351 9.026578 7.716496 32 H 1.094018 2.828870 2.627404 2.153141 2.111453 33 H 2.842764 1.091827 3.461257 4.173562 2.617409 34 H 2.742317 1.089220 2.867187 4.223690 3.050049 35 H 2.163913 4.176484 3.550969 1.090368 2.747184 36 H 2.171226 4.247191 2.714205 1.092635 3.446216 37 H 2.164487 4.705738 4.023713 1.092572 2.726993 38 H 3.221840 2.417877 2.722720 3.769849 3.749330 39 H 3.734424 3.886468 2.127910 3.601444 4.925730 40 H 5.168287 5.065814 3.424042 5.673269 6.472382 41 H 5.612461 5.716078 3.422344 5.377181 7.015077 42 H 4.980533 2.865936 3.743310 6.268903 5.552607 43 H 4.951116 5.401035 7.171637 5.816140 3.496373 44 H 6.468726 4.455439 4.879418 7.253237 7.020779 45 H 6.341745 6.891217 8.599820 6.866371 4.849570 46 H 4.559771 5.025065 6.126372 4.693594 3.710008 47 H 8.288353 8.705739 10.403374 8.627856 6.867911 48 H 7.036806 7.339116 8.491973 7.036350 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621672 6.789945 0.000000 19 C 1.383619 2.782381 7.983379 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487642 4.161153 6.813644 4.212254 4.793823 22 C 6.644297 7.271891 1.367388 7.998504 8.540136 23 C 2.365483 2.384967 8.628542 1.386205 1.385152 24 C 7.888403 7.760681 1.475648 9.242638 9.133607 25 C 4.662714 4.193680 7.295955 5.277341 4.855307 26 C 9.112932 9.125329 2.510954 10.478885 10.492748 27 C 8.055382 7.514505 2.481610 9.363017 8.893302 28 C 10.298831 10.110879 3.780989 11.657783 11.491552 29 C 9.372010 8.678049 3.761301 10.661641 10.045540 30 C 10.417439 9.913670 4.270407 11.743399 11.291781 31 C 11.763986 11.132006 5.706262 13.075019 12.499817 32 H 2.754737 3.832033 4.311446 3.978476 4.800738 33 H 4.136264 4.474368 3.591120 5.461127 5.727020 34 H 2.925697 4.169664 4.659725 4.208708 5.169083 35 H 4.587843 3.832107 4.098140 5.611703 4.994799 36 H 3.412870 2.987115 5.353039 4.197528 3.843639 37 H 4.584009 4.616373 4.323905 5.549661 5.573296 38 H 4.000686 2.892920 4.896602 5.052332 4.206136 39 H 3.348492 1.083080 6.577584 3.865397 2.147660 40 H 2.151835 3.864705 8.638609 1.082374 3.408568 41 H 3.837791 2.163606 8.896311 3.398124 1.083080 42 H 3.383816 4.640831 7.060514 4.035286 5.154203 43 H 7.560131 8.308713 2.211072 8.903814 9.563796 44 H 5.548133 4.734394 8.026700 6.045145 5.287521 45 H 9.254154 9.528922 2.741254 10.620352 10.868866 46 H 7.274272 6.540505 2.666888 8.539888 7.911087 47 H 11.240542 11.147393 4.656993 12.607094 12.525801 48 H 9.695847 8.747333 4.628862 10.931712 10.082741 21 22 23 24 25 21 C 0.000000 22 C 6.862479 0.000000 23 C 4.793738 8.833698 0.000000 24 C 7.811100 2.540008 9.774892 0.000000 25 C 2.087925 7.700483 5.339134 7.992421 0.000000 26 C 8.931608 3.037012 11.082738 1.399785 9.188676 27 C 7.878728 3.763278 9.707782 1.399728 7.698321 28 C 9.957121 4.417220 12.178441 2.421144 10.001287 29 C 9.021309 4.947070 10.936426 2.420534 8.646574 30 C 9.999362 5.212815 12.114625 2.794989 9.757059 31 C 11.228672 6.624937 13.385365 4.230869 10.833682 32 H 4.830913 4.224759 4.834262 5.692925 5.969447 33 H 3.244507 3.825851 6.113915 4.578304 3.881779 34 H 2.647959 4.481992 5.158043 5.913623 4.134851 35 H 6.334703 4.872572 5.753863 4.900604 6.506174 36 H 6.022798 5.793858 4.352275 6.403401 6.492637 37 H 6.910369 4.664209 5.962958 5.391228 7.550674 38 H 3.711080 5.643543 5.102302 5.563299 3.195971 39 H 4.619245 7.250479 3.371472 7.377858 4.220375 40 H 4.692906 8.503436 2.160548 9.962283 5.997851 41 H 5.607020 9.411278 2.142773 9.805377 5.342083 42 H 1.080417 6.904622 4.870629 8.178436 3.147410 43 H 7.598903 1.079762 9.802701 2.944436 8.502135 44 H 3.131663 8.541836 5.902460 8.587340 1.080221 45 H 9.148680 2.750421 11.338864 2.161119 9.630514 46 H 7.193352 4.020110 8.789910 2.144556 6.896553 47 H 10.856361 5.083089 13.175897 3.404638 10.961655 48 H 9.290588 5.885381 11.076352 3.404059 8.677632 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807962 6.138672 8.075140 7.516940 8.387216 33 H 5.718819 4.781591 6.787645 6.016316 6.916852 34 H 6.978519 6.316628 8.182646 7.624112 8.468718 35 H 6.199256 4.730697 7.145915 5.910423 7.024142 36 H 7.666269 6.397457 8.729730 7.633949 8.718068 37 H 6.498544 5.637272 7.608813 6.883700 7.779370 38 H 6.920265 5.144993 7.755560 6.216016 7.451759 39 H 8.770530 6.954168 9.648419 8.025161 9.319325 40 H 11.140735 10.190184 12.368381 11.516005 12.542529 41 H 11.187066 9.438292 12.113422 10.512182 11.808703 42 H 9.231334 8.412674 10.340042 9.613881 10.515432 43 H 2.935190 4.300480 4.264965 5.302323 5.289531 44 H 9.786329 8.143348 10.491126 8.971758 10.120246 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229654 3.324502 0.000000 34 H 9.832177 2.600322 1.779572 0.000000 35 H 8.272800 3.058828 4.255695 4.717496 0.000000 36 H 10.003959 2.497818 4.736506 4.539463 1.776682 37 H 9.097666 2.479705 4.891956 4.857299 1.774825 38 H 8.616258 4.034446 2.553442 3.474546 3.463083 39 H 10.468858 4.281049 4.507425 4.623650 3.497831 40 H 13.900797 4.514710 6.141007 4.682635 6.493166 41 H 12.953349 5.773555 6.576048 6.170934 5.545568 42 H 11.793615 4.750622 3.640963 2.545054 6.731815 43 H 6.630675 5.161701 4.657661 5.256076 5.930988 44 H 11.100941 6.907144 4.770757 5.186336 7.115290 45 H 4.585071 6.837375 5.980112 7.034167 6.637973 46 H 4.601958 5.569605 4.236457 5.782401 3.917423 47 H 2.672987 8.953395 7.704680 9.042153 8.149821 48 H 2.675109 8.045873 6.466911 8.128917 6.150945 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967229 4.805635 0.000000 39 H 3.106184 4.656166 2.418291 0.000000 40 H 5.015928 6.214010 6.027248 4.947688 0.000000 41 H 4.496393 6.265176 4.757441 2.498574 4.295687 42 H 6.249227 7.040905 4.525810 5.268909 4.283329 43 H 6.834156 5.632771 6.630905 8.308578 9.340920 44 H 7.179362 8.307601 3.721496 4.599663 6.795786 45 H 7.954350 6.669009 7.476458 9.284428 11.194565 46 H 5.593575 5.068787 4.187084 5.924882 9.419184 47 H 9.702706 8.500508 8.802318 10.710323 13.280669 48 H 7.897307 7.324990 6.270133 7.989295 11.843302 41 42 43 44 45 41 H 0.000000 42 H 6.057196 0.000000 43 H 10.454124 7.573219 0.000000 44 H 5.577016 4.162659 9.346216 0.000000 45 H 11.632321 9.326012 2.300789 10.309546 0.000000 46 H 8.412661 7.795478 4.762607 7.312980 4.292191 47 H 13.167662 11.193113 4.724826 11.460916 2.458078 48 H 10.446771 9.977031 6.318510 8.879674 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832793 0.0629483 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0792576902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0370741575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 0.000004 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000026 -0.000001478 -0.000001299 2 9 -0.000000049 -0.000001042 -0.000000513 3 9 -0.000000119 0.000000754 -0.000000369 4 8 0.000000207 0.000000835 0.000000103 5 7 -0.000000151 -0.000000360 0.000001278 6 7 0.000000088 -0.000000110 -0.000000340 7 7 0.000000115 0.000000556 0.000001628 8 7 0.000000315 -0.000000397 0.000001907 9 7 -0.000000089 0.000000858 0.000000558 10 6 -0.000000170 0.000000075 0.000000134 11 6 0.000000027 0.000000024 -0.000000886 12 6 0.000000047 -0.000000497 0.000000417 13 6 0.000000015 0.000000226 -0.000000416 14 6 -0.000000011 0.000000396 -0.000001352 15 6 -0.000000124 -0.000000674 -0.000000359 16 6 -0.000000109 -0.000000411 -0.000000020 17 6 0.000000090 0.000000951 0.000000014 18 6 0.000000005 -0.000000689 -0.000000616 19 6 0.000000044 -0.000000127 -0.000000419 20 6 -0.000000317 0.000001053 -0.000000078 21 6 0.000000058 -0.000001041 0.000001579 22 6 0.000000091 -0.000001106 -0.000000645 23 6 0.000000252 0.000000602 -0.000000428 24 6 0.000000135 -0.000000359 -0.000000335 25 6 -0.000000163 0.000000147 0.000001867 26 6 0.000000118 -0.000000505 -0.000000566 27 6 0.000000024 0.000000459 0.000000030 28 6 -0.000000207 -0.000000363 -0.000000382 29 6 0.000000250 0.000000684 0.000000396 30 6 0.000000041 0.000000357 0.000000059 31 6 -0.000000184 0.000000624 0.000000359 32 1 0.000000110 -0.000000662 -0.000000950 33 1 0.000000057 -0.000000624 0.000000622 34 1 -0.000000027 -0.000001033 0.000000296 35 1 -0.000000039 0.000000899 -0.000001086 36 1 -0.000000051 0.000000715 -0.000001445 37 1 -0.000000034 0.000000289 -0.000001871 38 1 -0.000000157 0.000000666 0.000000722 39 1 0.000000035 0.000001469 0.000000129 40 1 0.000000010 -0.000000572 -0.000000563 41 1 -0.000000023 0.000001701 -0.000000013 42 1 -0.000000077 -0.000001226 0.000001378 43 1 0.000000075 -0.000001750 -0.000000697 44 1 -0.000000013 0.000000643 0.000002484 45 1 0.000000014 -0.000001275 -0.000000527 46 1 -0.000000029 0.000000732 0.000000032 47 1 -0.000000016 -0.000000680 -0.000000270 48 1 -0.000000039 0.000001266 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002484 RMS 0.000000710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000086 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 72 83 85 88 171 DE= 3.82D-11 DEPred=-3.84D-11 R=-9.95D-01 Trust test=-9.95D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00241 0.00337 0.00351 0.00471 0.00555 Eigenvalues --- 0.00595 0.01088 0.01253 0.01530 0.01639 Eigenvalues --- 0.01737 0.01839 0.01956 0.01990 0.02102 Eigenvalues --- 0.02149 0.02165 0.02177 0.02182 0.02193 Eigenvalues --- 0.02213 0.02219 0.02226 0.02244 0.02274 Eigenvalues --- 0.02283 0.02287 0.02356 0.02419 0.02494 Eigenvalues --- 0.02529 0.03007 0.03310 0.03903 0.04793 Eigenvalues --- 0.04914 0.05109 0.05394 0.05601 0.05686 Eigenvalues --- 0.05754 0.05999 0.06484 0.06960 0.07995 Eigenvalues --- 0.08137 0.08288 0.09222 0.09572 0.12250 Eigenvalues --- 0.13560 0.14274 0.15279 0.15663 0.15732 Eigenvalues --- 0.15916 0.15968 0.15986 0.15994 0.16005 Eigenvalues --- 0.16022 0.16043 0.16113 0.16529 0.16878 Eigenvalues --- 0.17622 0.19331 0.20716 0.21633 0.21936 Eigenvalues --- 0.22462 0.22771 0.22819 0.23451 0.23844 Eigenvalues --- 0.24191 0.24286 0.24549 0.24885 0.25305 Eigenvalues --- 0.25585 0.25904 0.26463 0.27047 0.27206 Eigenvalues --- 0.28354 0.29282 0.29845 0.31397 0.31439 Eigenvalues --- 0.32573 0.33164 0.34015 0.34340 0.34401 Eigenvalues --- 0.34548 0.34641 0.34850 0.34869 0.35267 Eigenvalues --- 0.35415 0.35491 0.35535 0.35628 0.35643 Eigenvalues --- 0.35751 0.35814 0.36114 0.36393 0.36722 Eigenvalues --- 0.37598 0.38737 0.41778 0.42540 0.42897 Eigenvalues --- 0.43400 0.43822 0.44226 0.45972 0.46282 Eigenvalues --- 0.46790 0.47141 0.47524 0.47835 0.48050 Eigenvalues --- 0.48600 0.49512 0.49973 0.50900 0.51595 Eigenvalues --- 0.52823 0.53567 0.55336 0.56350 0.61805 Eigenvalues --- 0.63330 0.66035 1.27779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.00236551D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40519443D-03 Quartic linear search produced a step of -0.79128. Iteration 1 RMS(Cart)= 0.00005195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 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1.87699 -0.00000 0.00000 -0.00000 0.00000 1.87699 A3 2.09642 -0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 0.00000 1.95432 A7 1.79069 0.00000 -0.00000 0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.327288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719702 2.594764 2 9 0 -3.548506 -0.954838 1.778525 3 9 0 -6.994530 -0.945077 -1.383004 4 8 0 -0.814692 0.222597 -1.278023 5 7 0 -2.097954 2.014387 0.698589 6 7 0 1.549813 -1.063093 0.252811 7 7 0 -1.832692 2.723075 -0.422904 8 7 0 -3.638138 3.568443 0.633411 9 7 0 8.612155 1.019688 -1.665180 10 6 0 -1.509664 -0.228782 -0.144025 11 6 0 -0.881544 -1.592047 0.276923 12 6 0 -1.347336 0.810983 0.992398 13 6 0 -2.997373 -0.431834 -0.467395 14 6 0 -0.813229 -2.562895 -0.906248 15 6 0 0.483072 -1.423733 0.893561 16 6 0 -3.942580 -0.781202 0.494755 17 6 0 -3.470305 -0.266417 -1.769012 18 6 0 2.649743 -0.992360 1.080790 19 6 0 -5.287166 -0.959093 0.221178 20 6 0 -4.810816 -0.435681 -2.096710 21 6 0 -3.181657 2.524961 1.303424 22 6 0 2.404306 -1.311085 2.387666 23 6 0 -5.698475 -0.778909 -1.090281 24 6 0 3.943161 -0.575767 0.505413 25 6 0 -2.782865 3.642506 -0.414566 26 6 0 5.141581 -0.713951 1.215407 27 6 0 3.975170 -0.026272 -0.781549 28 6 0 6.343820 -0.303468 0.662337 29 6 0 5.172808 0.385601 -1.344648 30 6 0 6.363290 0.250376 -0.622607 31 6 0 7.607159 0.675822 -1.200137 32 1 0 -1.539510 -2.010874 1.044087 33 1 0 -0.290326 1.069779 1.080944 34 1 0 -1.705019 0.422718 1.945138 35 1 0 -0.146066 -2.170475 -1.674234 36 1 0 -1.805648 -2.709193 -1.339320 37 1 0 -0.434472 -3.531936 -0.572758 38 1 0 -0.993026 1.173791 -1.371700 39 1 0 -2.753562 -0.004782 -2.537705 40 1 0 -5.985371 -1.226419 1.003852 41 1 0 -5.166830 -0.304939 -3.111217 42 1 0 -3.589787 2.111636 2.214408 43 1 0 3.087506 -1.316039 3.223787 44 1 0 -2.853495 4.391701 -1.189547 45 1 0 5.144372 -1.157861 2.205029 46 1 0 3.046709 0.073277 -1.331497 47 1 0 7.268792 -0.414853 1.216637 48 1 0 5.191320 0.813051 -2.340795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441142 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606252 4.266448 6.290062 0.000000 5 N 5.064251 3.476588 6.088343 2.960451 0.000000 6 N 2.560557 5.322818 8.700324 3.096343 4.793309 7 N 5.959201 4.617073 6.404819 2.831950 1.352905 8 N 7.145794 4.666840 5.975212 4.777040 2.188951 9 N 9.352722 12.792167 15.732404 9.468405 11.012868 10 C 3.850640 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126265 6.367302 2.390660 3.829337 12 C 3.656293 2.929381 6.373153 2.405144 1.448424 13 C 5.007409 2.370957 4.132677 2.418573 2.855254 14 C 3.925562 4.156392 6.407271 2.810193 5.017722 15 C 1.747183 4.154112 7.831117 3.018339 4.303531 16 C 5.225516 1.354072 3.587092 3.732832 3.355519 17 C 6.241871 3.614562 3.609674 2.744537 3.629665 18 C 2.536185 6.237510 9.954121 4.363763 5.632693 19 C 6.530945 2.334156 2.342795 4.862819 4.386408 20 C 7.387507 4.108576 2.353183 4.131898 4.601756 21 C 5.927762 3.531190 5.813438 4.191332 1.341984 22 C 1.717087 5.994492 10.133609 5.113844 5.846545 23 C 7.486017 3.589340 1.339051 4.988947 4.895540 24 C 3.984184 7.608521 11.105656 5.143461 6.575811 25 C 7.091306 5.150867 6.302532 4.039187 2.087819 26 C 4.712210 8.711644 12.413313 6.524684 7.753825 27 C 4.967134 8.001370 11.024531 4.821950 6.575556 28 C 6.085795 9.976386 13.509503 7.435459 8.754275 29 C 6.286280 9.360145 12.239947 5.990090 7.726043 30 C 6.763713 10.269454 13.432746 7.207896 8.743566 31 C 8.195602 11.661061 14.692518 8.434397 9.979286 32 H 2.780062 2.385514 6.064976 3.302415 4.078474 33 H 3.339761 3.898902 7.421390 2.560742 2.075090 34 H 3.322111 2.307350 6.397368 3.349850 2.059537 35 H 4.385145 4.997592 6.963324 2.516116 5.191651 36 H 4.794232 3.979481 5.480740 3.095342 5.152740 37 H 3.836544 4.676236 7.098078 3.839074 5.928339 38 H 5.209739 4.580989 6.364573 0.972290 2.492702 39 H 6.446264 4.490477 4.494808 2.323299 3.870461 40 H 6.937738 2.571416 2.606653 5.834597 5.070308 41 H 8.340395 5.191427 2.595570 4.751841 5.414046 42 H 5.801107 3.097574 5.820408 4.844243 2.129021 43 H 2.454607 6.801170 11.090879 6.153117 6.660132 44 H 8.040616 6.154509 6.757721 4.641764 3.128502 45 H 4.447791 8.705702 12.659866 7.039017 8.048838 46 H 4.889547 7.363840 10.092878 3.864658 5.861461 47 H 6.789964 10.845333 14.507986 8.483655 9.690486 48 H 7.106668 9.822362 12.349224 6.127831 7.988403 6 7 8 9 10 6 N 0.000000 7 N 5.121816 0.000000 8 N 6.964971 2.256122 0.000000 9 N 7.608766 10.655496 12.722002 0.000000 10 C 3.195928 2.982546 4.421960 10.311343 0.000000 11 C 2.488347 4.473781 5.861447 10.036096 1.558918 12 C 3.528828 2.427909 3.602809 10.310079 1.548844 13 C 4.646944 3.363319 4.198163 11.761069 1.535929 14 C 3.029322 5.405035 6.924158 10.111811 2.552271 15 C 1.295592 4.928677 6.478725 8.865633 2.544698 16 C 5.504942 4.192098 4.362490 12.865842 2.575323 17 C 5.470288 3.664812 4.528350 12.151159 2.546785 18 C 1.378549 6.013133 7.780650 6.865787 4.402714 19 C 6.837844 5.089852 4.836095 14.165628 3.864744 20 C 6.809662 4.652805 4.986156 13.508533 3.841014 21 C 6.030317 2.199810 1.321419 12.254486 3.531822 22 C 2.312847 6.490447 7.962307 7.771450 4.785394 23 C 7.377150 5.258666 5.110340 14.434666 4.329455 24 C 2.455485 6.715996 8.641005 5.390404 5.502315 25 C 6.431186 1.322215 1.354708 11.759663 4.084250 26 C 3.734874 7.945923 9.785759 4.831994 6.806064 27 C 2.833240 6.435743 8.537362 4.834921 5.525473 28 C 4.871062 8.785958 10.706635 3.509048 7.895126 29 C 4.216240 7.442474 9.574757 3.511967 6.817213 30 C 5.065680 8.563191 10.612055 2.595418 7.902027 31 C 6.467327 9.690517 11.755249 1.159536 9.222264 32 H 3.326909 4.964704 5.975088 10.935297 2.142044 33 H 2.936164 2.715481 4.201364 9.316537 2.161850 34 H 3.957971 3.303872 3.918312 10.946910 2.197093 35 H 2.795676 5.325164 7.103167 9.321140 2.823316 36 H 4.062468 5.509091 6.830696 11.069840 2.769256 37 H 3.273246 6.411135 7.882494 10.185878 3.500097 38 H 3.756157 2.001382 4.092853 9.610898 1.934247 39 H 5.236988 3.572337 4.858641 11.445102 2.706873 40 H 7.574281 5.905835 5.351396 15.008547 4.727034 41 H 7.550150 5.245224 5.600199 13.917833 4.710083 42 H 6.351555 3.227485 2.150390 12.850328 3.920035 43 H 3.354874 7.336290 8.706464 7.738175 5.801574 44 H 7.157116 2.100975 2.148626 11.960678 4.924212 45 H 4.091575 8.405183 10.096555 5.634337 7.117404 46 H 2.458061 5.626324 7.795142 5.655194 4.718249 47 H 5.835743 9.765843 11.626175 3.488179 8.885231 48 H 4.848431 7.527499 9.715834 3.493031 7.128422 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174093 3.085125 1.393272 3.863946 4.489798 17 C 3.555957 3.645980 1.394717 3.616383 4.904882 18 C 3.670942 4.385943 5.882260 4.290346 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827833 20 C 4.733972 4.805461 2.437880 4.682194 6.159807 21 C 4.826383 2.529661 3.451433 6.031448 5.402814 22 C 3.915480 4.530426 6.172730 4.771732 2.436427 23 C 5.072797 5.079146 2.793636 5.204047 6.524029 24 C 4.935869 5.490864 7.009856 5.344596 3.583562 25 C 5.611927 3.472436 4.080325 6.529028 6.168007 26 C 6.158720 6.669423 8.315888 6.586332 4.723249 27 C 5.211495 5.672473 6.991390 5.420218 4.117480 28 C 7.349481 7.778485 9.410137 7.667387 5.971334 29 C 6.572348 6.939382 8.257702 6.687186 5.502445 30 C 7.529362 7.897865 9.386773 7.713453 6.299076 31 C 8.909714 9.220003 10.687372 9.026549 7.716496 32 H 1.094018 2.828865 2.627415 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173569 2.617414 34 H 2.742322 1.089220 2.867186 4.223692 3.050071 35 H 2.163913 4.176491 3.550956 1.090368 2.747183 36 H 2.171226 4.247187 2.714190 1.092635 3.446216 37 H 2.164487 4.705740 4.023705 1.092572 2.726995 38 H 3.221839 2.417876 2.722721 3.769854 3.749320 39 H 3.734433 3.886460 2.127910 3.601456 4.925730 40 H 5.168284 5.065817 3.424042 5.673244 6.472391 41 H 5.612469 5.716071 3.422344 5.377182 7.015079 42 H 4.980532 2.865936 3.743296 6.268892 5.552625 43 H 4.951116 5.401032 7.171639 5.816147 3.496373 44 H 6.468722 4.455439 4.879416 7.253231 7.020776 45 H 6.341748 6.891233 8.599824 6.866379 4.849572 46 H 4.559769 5.025170 6.126398 4.693545 3.710008 47 H 8.288355 8.705781 10.403385 8.627850 6.867912 48 H 7.036805 7.339224 8.492000 7.036302 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621688 6.789945 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487644 4.161126 6.813687 4.212250 4.793795 22 C 6.644310 7.271888 1.367388 7.998519 8.540137 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888424 7.760681 1.475648 9.242654 9.133607 25 C 4.662724 4.193659 7.295978 5.277348 4.855286 26 C 9.112949 9.125328 2.510954 10.478900 10.492748 27 C 8.055410 7.514509 2.481610 9.363038 8.893302 28 C 10.298852 10.110879 3.780990 11.657800 11.491550 29 C 9.372040 8.678054 3.761301 10.661664 10.045539 30 C 10.417466 9.913672 4.270408 11.743420 11.291780 31 C 11.764015 11.132010 5.706263 13.075041 12.499815 32 H 2.754742 3.832052 4.311445 3.978486 4.800758 33 H 4.136267 4.474364 3.591159 5.461129 5.727017 34 H 2.925699 4.169658 4.659774 4.208707 5.169077 35 H 4.587823 3.832100 4.098129 5.611680 4.994787 36 H 3.412837 2.987118 5.353032 4.197496 3.843635 37 H 4.583989 4.616376 4.323893 5.549640 5.573295 38 H 4.000690 2.892917 4.896599 5.052335 4.206134 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638628 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383812 4.640803 7.060567 4.035274 5.154171 43 H 7.560144 8.308708 2.211073 8.903831 9.563797 44 H 5.548144 4.734374 8.026716 6.045155 5.287501 45 H 9.254167 9.528920 2.741255 10.620365 10.868867 46 H 7.274304 6.540511 2.666888 8.539910 7.911087 47 H 11.240561 11.147392 4.656993 12.607110 12.525799 48 H 9.695882 8.747339 4.628862 10.931737 10.082740 21 22 23 24 25 21 C 0.000000 22 C 6.862493 0.000000 23 C 4.793720 8.833707 0.000000 24 C 7.811169 2.540009 9.774899 0.000000 25 C 2.087925 7.700474 5.339127 7.992472 0.000000 26 C 8.931662 3.037010 11.082745 1.399785 9.188709 27 C 7.878837 3.763280 9.707790 1.399728 7.698418 28 C 9.957194 4.417219 12.178448 2.421144 10.001341 29 C 9.021432 4.947072 10.936434 2.420535 8.646688 30 C 9.999467 5.212816 12.114633 2.794989 9.757150 31 C 11.228788 6.624938 13.385373 4.230870 10.833787 32 H 4.830910 4.224759 4.834279 5.692923 5.969447 33 H 3.244510 3.825843 6.113914 4.578370 3.881781 34 H 2.647958 4.482014 5.158039 5.913689 4.134851 35 H 6.334697 4.872574 5.753843 4.900585 6.506168 36 H 6.022778 5.793862 4.352255 6.403386 6.492627 37 H 6.910361 4.664220 5.962946 5.391202 7.550669 38 H 3.711071 5.643519 5.102302 5.563312 3.195963 39 H 4.619214 7.250470 3.371472 7.377851 4.220342 40 H 4.692910 8.503457 2.160548 9.962305 5.997865 41 H 5.606986 9.411277 2.142773 9.805370 5.342054 42 H 1.080417 6.904649 4.870604 8.178514 3.147410 43 H 7.598913 1.079762 9.802712 2.944437 8.502120 44 H 3.131663 8.541820 5.902455 8.587384 1.080221 45 H 9.148706 2.750417 11.338871 2.161119 9.630518 46 H 7.193477 4.020114 8.789918 2.144556 6.896673 47 H 10.856423 5.083087 13.175904 3.404638 10.961697 48 H 9.290733 5.885384 11.076361 3.404059 8.677776 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722835 2.454352 2.455845 1.435882 32 H 6.807961 6.138671 8.075138 7.516938 8.387214 33 H 5.718862 4.781701 6.787705 6.016430 6.916944 34 H 6.978571 6.316721 8.182710 7.624210 8.468803 35 H 6.199250 4.730653 7.145901 5.910379 7.024112 36 H 7.666264 6.397424 8.729718 7.633913 8.718043 37 H 6.498533 5.637217 7.608791 6.883640 7.779327 38 H 6.920267 5.145036 7.755573 6.216067 7.451793 39 H 8.770522 6.954163 9.648412 8.025156 9.319319 40 H 11.140755 10.190210 12.368404 11.516033 12.542556 41 H 11.187059 9.438282 12.113413 10.512170 11.808692 42 H 9.231399 8.412786 10.340126 9.614008 10.515544 43 H 2.935187 4.300484 4.264963 5.302327 5.289533 44 H 9.786354 8.143440 10.491173 8.971870 10.120332 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229751 3.324491 0.000000 34 H 9.832267 2.600318 1.779572 0.000000 35 H 8.272767 3.058828 4.255710 4.717504 0.000000 36 H 10.003931 2.497820 4.736508 4.539455 1.776682 37 H 9.097618 2.479703 4.891962 4.857302 1.774825 38 H 8.616298 4.034447 2.553442 3.474544 3.463090 39 H 10.468852 4.281070 4.507420 4.623644 3.497835 40 H 13.900826 4.514716 6.141010 4.682636 6.493140 41 H 12.953336 5.773578 6.576043 6.170927 5.545558 42 H 11.793739 4.750618 3.640968 2.545054 6.731808 43 H 6.630677 5.161702 4.657645 5.256093 5.930992 44 H 11.101043 6.907144 4.770758 5.186336 7.115284 45 H 4.585071 6.837374 5.980124 7.034197 6.637981 46 H 4.601958 5.569604 4.236590 5.782506 3.917360 47 H 2.672987 8.953393 7.704727 9.042208 8.149814 48 H 2.675109 8.045871 6.467044 8.129027 6.150888 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967237 4.805639 0.000000 39 H 3.106205 4.656180 2.418283 0.000000 40 H 5.015890 6.213983 6.027252 4.947688 0.000000 41 H 4.496398 6.265181 4.757436 2.498573 4.295687 42 H 6.249202 7.040896 4.525803 5.268878 4.283326 43 H 6.834163 5.632787 6.630875 8.308566 9.340944 44 H 7.179354 8.307595 3.721488 4.599629 6.795802 45 H 7.954358 6.669020 7.476446 9.284421 11.194583 46 H 5.593530 5.068715 4.187148 5.924878 9.419211 47 H 9.702700 8.500495 8.802325 10.710314 13.280691 48 H 7.897260 7.324917 6.270201 7.989292 11.843333 41 42 43 44 45 41 H 0.000000 42 H 6.057160 0.000000 43 H 10.454121 7.573245 0.000000 44 H 5.576985 4.162659 9.346193 0.000000 45 H 11.632318 9.326050 2.300779 10.309542 0.000000 46 H 8.412650 7.795603 4.762613 7.313095 4.292191 47 H 13.167653 11.193187 4.724822 11.460951 2.458077 48 H 10.446756 9.977176 6.318515 8.879818 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778439813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356604526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3414 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2283 2024. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 -0.000001493 -0.000000954 2 9 0.000000018 -0.000001036 -0.000000430 3 9 0.000000025 0.000000752 -0.000000362 4 8 -0.000000068 0.000000711 0.000000103 5 7 0.000000006 -0.000000524 0.000001159 6 7 -0.000000086 -0.000000124 -0.000000392 7 7 -0.000000066 0.000000263 0.000001555 8 7 0.000000008 -0.000000327 0.000001933 9 7 0.000000025 0.000000901 0.000000484 10 6 0.000000110 0.000000054 -0.000000095 11 6 -0.000000018 -0.000000138 -0.000000722 12 6 0.000000055 -0.000000519 0.000000540 13 6 0.000000057 0.000000342 -0.000000113 14 6 0.000000064 0.000000401 -0.000001341 15 6 0.000000091 -0.000000634 -0.000000777 16 6 -0.000000067 -0.000000230 -0.000000201 17 6 -0.000000044 0.000000851 -0.000000144 18 6 -0.000000028 -0.000000619 -0.000000602 19 6 0.000000020 -0.000000188 -0.000000416 20 6 -0.000000064 0.000001165 -0.000000087 21 6 0.000000050 -0.000000732 0.000001502 22 6 0.000000043 -0.000001209 -0.000000634 23 6 -0.000000019 0.000000564 -0.000000338 24 6 0.000000034 -0.000000245 -0.000000266 25 6 -0.000000011 0.000000277 0.000002126 26 6 0.000000133 -0.000000691 -0.000000450 27 6 0.000000008 0.000000527 -0.000000048 28 6 0.000000001 -0.000000304 -0.000000341 29 6 0.000000156 0.000000731 0.000000291 30 6 0.000000052 0.000000335 0.000000095 31 6 -0.000000301 0.000000580 0.000000450 32 1 -0.000000034 -0.000000519 -0.000001089 33 1 -0.000000014 -0.000000589 0.000000658 34 1 0.000000017 -0.000001117 0.000000320 35 1 -0.000000046 0.000000904 -0.000001107 36 1 -0.000000024 0.000000697 -0.000001403 37 1 -0.000000001 0.000000295 -0.000001866 38 1 -0.000000047 0.000000706 0.000000687 39 1 0.000000019 0.000001427 0.000000104 40 1 0.000000011 -0.000000573 -0.000000543 41 1 -0.000000034 0.000001698 -0.000000025 42 1 -0.000000014 -0.000001266 0.000001314 43 1 0.000000063 -0.000001758 -0.000000687 44 1 0.000000001 0.000000622 0.000002503 45 1 0.000000022 -0.000001259 -0.000000632 46 1 -0.000000025 0.000000721 0.000000070 47 1 -0.000000030 -0.000000700 -0.000000293 48 1 -0.000000045 0.000001272 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002503 RMS 0.000000703 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 0.000000049 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 83 85 88 172 DE= -3.27D-11 DEPred=-1.33D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00243 0.00334 0.00362 0.00467 0.00547 Eigenvalues --- 0.00601 0.01093 0.01242 0.01530 0.01656 Eigenvalues --- 0.01745 0.01839 0.01957 0.01991 0.02102 Eigenvalues --- 0.02150 0.02165 0.02177 0.02181 0.02193 Eigenvalues --- 0.02213 0.02218 0.02233 0.02245 0.02275 Eigenvalues --- 0.02284 0.02288 0.02355 0.02417 0.02493 Eigenvalues --- 0.02527 0.03010 0.03307 0.03895 0.04792 Eigenvalues --- 0.04914 0.05108 0.05399 0.05600 0.05686 Eigenvalues --- 0.05760 0.05995 0.06486 0.06943 0.08011 Eigenvalues --- 0.08127 0.08281 0.09219 0.09493 0.12265 Eigenvalues --- 0.13551 0.14257 0.15277 0.15660 0.15728 Eigenvalues --- 0.15910 0.15968 0.15985 0.15993 0.16005 Eigenvalues --- 0.16022 0.16044 0.16113 0.16513 0.16886 Eigenvalues --- 0.17622 0.19256 0.20724 0.21540 0.21929 Eigenvalues --- 0.22463 0.22769 0.22817 0.23443 0.23830 Eigenvalues --- 0.24204 0.24273 0.24547 0.24885 0.25298 Eigenvalues --- 0.25565 0.25902 0.26460 0.27027 0.27207 Eigenvalues --- 0.28367 0.29211 0.29866 0.31397 0.31455 Eigenvalues --- 0.32545 0.33124 0.34012 0.34180 0.34398 Eigenvalues --- 0.34547 0.34634 0.34841 0.34870 0.35279 Eigenvalues --- 0.35415 0.35491 0.35536 0.35625 0.35644 Eigenvalues --- 0.35747 0.35803 0.36086 0.36378 0.36701 Eigenvalues --- 0.37467 0.38737 0.41787 0.42503 0.42805 Eigenvalues --- 0.43154 0.43812 0.44217 0.45966 0.46282 Eigenvalues --- 0.46791 0.47131 0.47529 0.47830 0.48035 Eigenvalues --- 0.48517 0.49521 0.49934 0.50706 0.51623 Eigenvalues --- 0.52789 0.53584 0.55228 0.56321 0.61436 Eigenvalues --- 0.63254 0.65590 1.27767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.76221295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43076859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 -0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 -0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 -0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 0.00000 0.00000 -2.82729 D6 -0.74198 0.00000 0.00000 0.00001 0.00001 -0.74197 D7 1.37385 -0.00000 0.00000 0.00000 0.00000 1.37386 D8 3.03543 0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03351 -0.00000 0.00000 -0.00000 -0.00000 -1.03352 D11 1.04953 -0.00000 0.00000 -0.00000 -0.00000 1.04953 D12 3.11568 -0.00000 0.00000 -0.00000 -0.00000 3.11568 D13 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 D14 -2.23755 -0.00000 0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17140 0.00000 0.00000 -0.00000 -0.00000 -0.17140 D16 -0.01814 0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.02636 -0.00000 0.00000 -0.00000 -0.00000 -3.02637 D19 0.11947 -0.00000 0.00000 -0.00000 -0.00000 0.11947 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D22 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D23 -3.12672 -0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 -0.00000 0.00000 -0.00000 -0.00000 0.01559 D27 -3.13047 -0.00000 0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00833 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90220 0.00000 0.00000 0.00001 0.00001 -0.90220 D31 1.26400 0.00000 0.00000 0.00001 0.00001 1.26400 D32 -2.97265 0.00000 0.00000 0.00001 0.00001 -2.97265 D33 -2.97260 -0.00000 0.00000 0.00000 0.00000 -2.97259 D34 -0.80639 -0.00000 0.00000 0.00000 0.00000 -0.80639 D35 1.24014 -0.00000 0.00000 0.00000 0.00000 1.24014 D36 1.19358 0.00000 0.00000 0.00000 0.00000 1.19359 D37 -2.92340 -0.00000 0.00000 0.00000 0.00000 -2.92340 D38 -0.87687 0.00000 0.00000 0.00001 0.00001 -0.87686 D39 1.23723 -0.00000 0.00000 -0.00000 -0.00000 1.23723 D40 -0.84653 -0.00000 0.00000 -0.00000 -0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 -0.00000 -0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 -0.00000 -0.00000 -2.99179 D43 1.20763 0.00000 0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 0.00000 0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 0.00000 0.00000 -0.00000 -0.00000 -0.88317 D46 -2.96693 0.00000 0.00000 -0.00000 -0.00000 -2.96693 D47 1.21022 0.00000 0.00000 -0.00000 -0.00000 1.21022 D48 -3.05756 -0.00000 0.00000 -0.00000 -0.00000 -3.05756 D49 0.08104 -0.00000 0.00000 -0.00000 -0.00000 0.08104 D50 1.16397 -0.00000 0.00000 -0.00000 -0.00000 1.16396 D51 -1.98062 -0.00000 0.00000 -0.00000 -0.00000 -1.98062 D52 -0.95431 -0.00000 0.00000 -0.00000 -0.00000 -0.95431 D53 2.18429 -0.00000 0.00000 -0.00000 -0.00000 2.18429 D54 1.11753 0.00000 0.00000 -0.00000 -0.00000 1.11753 D55 -0.98368 -0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07385 0.00000 0.00000 -0.00000 -0.00000 -3.07386 D57 -1.06752 -0.00000 0.00000 -0.00000 -0.00000 -1.06752 D58 3.11446 -0.00000 0.00000 -0.00000 -0.00000 3.11445 D59 1.02428 -0.00000 0.00000 -0.00000 -0.00000 1.02427 D60 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D61 1.05889 -0.00000 0.00000 -0.00000 -0.00000 1.05889 D62 -1.03129 -0.00000 0.00000 -0.00000 -0.00000 -1.03129 D63 1.92797 0.00000 0.00000 0.00002 0.00002 1.92799 D64 -1.21767 0.00000 0.00000 0.00002 0.00002 -1.21764 D65 -2.17883 0.00000 0.00000 0.00002 0.00002 -2.17881 D66 0.95872 0.00000 0.00000 0.00002 0.00002 0.95874 D67 -0.10689 0.00000 0.00000 0.00002 0.00002 -0.10687 D68 3.03066 0.00000 0.00000 0.00002 0.00002 3.03068 D69 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D70 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D71 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D74 0.01367 -0.00000 0.00000 -0.00000 -0.00000 0.01367 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D77 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D78 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D89 -2.93456 0.00000 0.00000 0.00004 0.00004 -2.93452 D90 0.20892 0.00000 0.00000 0.00004 0.00004 0.20896 D91 0.22279 0.00000 0.00000 0.00004 0.00004 0.22283 D92 -2.91691 0.00000 0.00000 0.00004 0.00004 -2.91687 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.02638 -0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.919996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719733 2.594763 2 9 0 -3.548501 -0.954824 1.778534 3 9 0 -6.994538 -0.945061 -1.382981 4 8 0 -0.814693 0.222569 -1.278037 5 7 0 -2.097933 2.014386 0.698565 6 7 0 1.549807 -1.063096 0.252815 7 7 0 -1.832665 2.723064 -0.422933 8 7 0 -3.638104 3.568455 0.633376 9 7 0 8.612135 1.019740 -1.665162 10 6 0 -1.509662 -0.228795 -0.144031 11 6 0 -0.881548 -1.592060 0.276927 12 6 0 -1.347323 0.810979 0.992382 13 6 0 -2.997374 -0.431840 -0.467393 14 6 0 -0.813238 -2.562919 -0.906235 15 6 0 0.483069 -1.423748 0.893564 16 6 0 -3.942579 -0.781194 0.494764 17 6 0 -3.470309 -0.266430 -1.769009 18 6 0 2.649738 -0.992367 1.080793 19 6 0 -5.287167 -0.959078 0.221194 20 6 0 -4.810823 -0.435686 -2.096700 21 6 0 -3.181631 2.524973 1.303396 22 6 0 2.404305 -1.311107 2.387666 23 6 0 -5.698481 -0.778900 -1.090264 24 6 0 3.943152 -0.575762 0.505418 25 6 0 -2.782829 3.642503 -0.414601 26 6 0 5.141580 -0.713993 1.215390 27 6 0 3.975150 -0.026209 -0.781519 28 6 0 6.343817 -0.303497 0.662323 29 6 0 5.172786 0.385677 -1.344615 30 6 0 6.363275 0.250406 -0.622595 31 6 0 7.607141 0.675864 -1.200122 32 1 0 -1.539517 -2.010877 1.044094 33 1 0 -0.290311 1.069768 1.080923 34 1 0 -1.705006 0.422723 1.945126 35 1 0 -0.146075 -2.170508 -1.674226 36 1 0 -1.805659 -2.709218 -1.339304 37 1 0 -0.434484 -3.531959 -0.572737 38 1 0 -0.993018 1.173764 -1.371720 39 1 0 -2.753568 -0.004806 -2.537707 40 1 0 -5.985371 -1.226394 1.003873 41 1 0 -5.166841 -0.304949 -3.111206 42 1 0 -3.589764 2.111658 2.214384 43 1 0 3.087508 -1.316065 3.223785 44 1 0 -2.853453 4.391694 -1.189587 45 1 0 5.144378 -1.157952 2.204990 46 1 0 3.046684 0.073373 -1.331452 47 1 0 7.268795 -0.414918 1.216605 48 1 0 5.191290 0.813171 -2.340743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606265 4.266449 6.290060 0.000000 5 N 5.064271 3.476591 6.088342 2.960450 0.000000 6 N 2.560557 5.322808 8.700321 3.096337 4.793286 7 N 5.959219 4.617078 6.404824 2.831950 1.352905 8 N 7.145814 4.666848 5.975213 4.777039 2.188951 9 N 9.352720 12.792147 15.732397 9.468391 11.012814 10 C 3.850650 2.894865 5.668501 1.404521 2.467366 11 C 2.837048 3.126265 6.367303 2.390661 3.829337 12 C 3.656312 2.929382 6.373152 2.405145 1.448424 13 C 5.007415 2.370958 4.132677 2.418572 2.855254 14 C 3.925553 4.156395 6.407278 2.810192 5.017723 15 C 1.747183 4.154109 7.831117 3.018343 4.303528 16 C 5.225520 1.354072 3.587092 3.732832 3.355521 17 C 6.241877 3.614563 3.609674 2.744534 3.629664 18 C 2.536185 6.237501 9.954118 4.363763 5.632676 19 C 6.530946 2.334156 2.342795 4.862818 4.386409 20 C 7.387511 4.108576 2.353183 4.131896 4.601754 21 C 5.927783 3.531194 5.813434 4.191331 1.341984 22 C 1.717087 5.994488 10.133609 5.113853 5.846547 23 C 7.486020 3.589340 1.339051 4.988945 4.895539 24 C 3.984184 7.608508 11.105652 5.143456 6.575780 25 C 7.091326 5.150875 6.302539 4.039187 2.087819 26 C 4.712210 8.711638 12.413311 6.524685 7.753818 27 C 4.967132 8.001346 11.024523 4.821931 6.575486 28 C 6.085795 9.976378 13.509500 7.435456 8.754258 29 C 6.286278 9.360121 12.239939 5.990070 7.725971 30 C 6.763711 10.269436 13.432740 7.207885 8.743519 31 C 8.195601 11.661042 14.692511 8.434385 9.979234 32 H 2.780061 2.385513 6.064975 3.302415 4.078475 33 H 3.339782 3.898902 7.421389 2.560745 2.075089 34 H 3.322128 2.307350 6.397365 3.349851 2.059538 35 H 4.385139 4.997594 6.963332 2.516115 5.191649 36 H 4.794224 3.979487 5.480750 3.095342 5.152744 37 H 3.836526 4.676239 7.098088 3.839073 5.928340 38 H 5.209753 4.580991 6.364573 0.972290 2.492702 39 H 6.446270 4.490477 4.494808 2.323295 3.870458 40 H 6.937739 2.571416 2.606653 5.834596 5.070310 41 H 8.340400 5.191427 2.595570 4.751838 5.414043 42 H 5.801128 3.097576 5.820399 4.844242 2.129021 43 H 2.454608 6.801166 11.090879 6.153127 6.660137 44 H 8.040635 6.154518 6.757732 4.641764 3.128502 45 H 4.447792 8.705704 12.659863 7.039023 8.048857 46 H 4.889544 7.363808 10.092869 3.864628 5.861363 47 H 6.789965 10.845329 14.507983 8.483656 9.690483 48 H 7.106666 9.822332 12.349214 6.127805 7.988309 6 7 8 9 10 6 N 0.000000 7 N 5.121792 0.000000 8 N 6.964949 2.256122 0.000000 9 N 7.608766 10.655434 12.721933 0.000000 10 C 3.195918 2.982547 4.421961 10.311326 0.000000 11 C 2.488347 4.473782 5.861448 10.036096 1.558918 12 C 3.528807 2.427909 3.602809 10.310040 1.548845 13 C 4.646938 3.363323 4.198165 11.761055 1.535929 14 C 3.029331 5.405037 6.924161 10.111828 2.552272 15 C 1.295592 4.928675 6.478723 8.865632 2.544698 16 C 5.504935 4.192103 4.362495 12.865826 2.575323 17 C 5.470285 3.664815 4.528350 12.151151 2.546784 18 C 1.378549 6.013115 7.780632 6.865786 4.402708 19 C 6.837838 5.089858 4.836099 14.165615 3.864745 20 C 6.809661 4.652808 4.986154 13.508527 3.841014 21 C 6.030295 2.199810 1.321419 12.254427 3.531822 22 C 2.312847 6.490448 7.962309 7.771448 4.785397 23 C 7.377147 5.258671 5.110341 14.434657 4.329455 24 C 2.455485 6.715962 8.640969 5.390403 5.502304 25 C 6.431162 1.322215 1.354708 11.759591 4.084252 26 C 3.734870 7.945914 9.785752 4.831994 6.806060 27 C 2.833244 6.435666 8.537281 4.834921 5.525450 28 C 4.871059 8.785938 10.706614 3.509047 7.895119 29 C 4.216243 7.442393 9.574670 3.511966 6.817190 30 C 5.065679 8.563138 10.611998 2.595417 7.902012 31 C 6.467326 9.690458 11.755183 1.159536 9.222247 32 H 3.326910 4.964706 5.975090 10.935298 2.142043 33 H 2.936138 2.715479 4.201363 9.316492 2.161850 34 H 3.957952 3.303872 3.918314 10.946872 2.197092 35 H 2.795687 5.325163 7.103167 9.321159 2.823316 36 H 4.062476 5.509097 6.830702 11.069857 2.769258 37 H 3.273260 6.411136 7.882497 10.185905 3.500098 38 H 3.756144 2.001382 4.092851 9.610868 1.934247 39 H 5.236986 3.572338 4.858638 11.445096 2.706872 40 H 7.574276 5.905841 5.351402 15.008532 4.727035 41 H 7.550151 5.245226 5.600195 13.917830 4.710083 42 H 6.351536 3.227485 2.150391 12.850272 3.920034 43 H 3.354874 7.336294 8.706469 7.738171 5.801578 44 H 7.157092 2.100975 2.148626 11.960600 4.924214 45 H 4.091568 8.405200 10.096577 5.634337 7.117406 46 H 2.458070 5.626216 7.795033 5.655193 4.718216 47 H 5.835739 9.765838 11.626171 3.488178 8.885228 48 H 4.848435 7.527392 9.715718 3.493030 7.128393 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082941 0.000000 15 C 1.506901 2.890347 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863951 4.489797 17 C 3.555958 3.645979 1.394717 3.616389 4.904883 18 C 3.670941 4.385928 5.882256 4.290351 2.217115 19 C 4.451208 4.387505 2.448527 4.884613 5.827832 20 C 4.733974 4.805459 2.437880 4.682201 6.159808 21 C 4.826384 2.529662 3.451433 6.031450 5.402812 22 C 3.915480 4.530428 6.172731 4.771729 2.436427 23 C 5.072798 5.079144 2.793635 5.204054 6.524029 24 C 4.935869 5.490839 7.009848 5.344605 3.583562 25 C 5.611928 3.472436 4.080330 6.529032 6.168005 26 C 6.158716 6.669418 8.315884 6.586325 4.723246 27 C 5.211499 5.672419 6.991374 5.420251 4.117482 28 C 7.349478 7.778472 9.410131 7.667385 5.971332 29 C 6.572352 6.939327 8.257685 6.687218 5.502446 30 C 7.529362 7.897830 9.386762 7.713468 6.299076 31 C 8.909714 9.219966 10.687359 9.026565 7.716496 32 H 1.094018 2.828866 2.627413 2.153140 2.111452 33 H 2.842763 1.091827 3.461256 4.173567 2.617411 34 H 2.742321 1.089221 2.867183 4.223691 3.050068 35 H 2.163913 4.176489 3.550960 1.090368 2.747184 36 H 2.171227 4.247189 2.714196 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769854 3.749322 39 H 3.734434 3.886458 2.127910 3.601461 4.925731 40 H 5.168284 5.065817 3.424042 5.673250 6.472389 41 H 5.612471 5.716069 3.422344 5.377190 7.015081 42 H 4.980532 2.865937 3.743292 6.268893 5.552623 43 H 4.951116 5.401037 7.171641 5.816144 3.496374 44 H 6.468724 4.455439 4.879423 7.253234 7.020774 45 H 6.341740 6.891247 8.599825 6.866356 4.849566 46 H 4.559776 5.025094 6.126375 4.693596 3.710012 47 H 8.288351 8.705779 10.403382 8.627840 6.867909 48 H 7.036810 7.339155 8.491979 7.036345 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621681 6.789943 0.000000 19 C 1.383619 2.782381 7.983387 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487644 4.161122 6.813669 4.212250 4.793790 22 C 6.644308 7.271891 1.367388 7.998517 8.540139 23 C 2.365483 2.384967 8.628546 1.386205 1.385151 24 C 7.888414 7.760678 1.475648 9.242646 9.133604 25 C 4.662731 4.193663 7.295958 5.277357 4.855291 26 C 9.112945 9.125327 2.510953 10.478896 10.492746 27 C 8.055392 7.514500 2.481610 9.363023 8.893295 28 C 10.298845 10.110876 3.780989 11.657794 11.491548 29 C 9.372021 8.678044 3.761301 10.661648 10.045532 30 C 10.417453 9.913666 4.270407 11.743408 11.291775 31 C 11.764000 11.132002 5.706261 13.075028 12.499810 32 H 2.754740 3.832050 4.311445 3.978484 4.800756 33 H 4.136267 4.474363 3.591140 5.461128 5.727016 34 H 2.925696 4.169656 4.659759 4.208704 5.169074 35 H 4.587827 3.832105 4.098135 5.611685 4.994794 36 H 3.412845 2.987126 5.353037 4.197505 3.843645 37 H 4.583994 4.616382 4.323900 5.549647 5.573304 38 H 4.000692 2.892917 4.896592 5.052337 4.206134 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864705 8.638621 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383809 4.640796 7.060551 4.035270 5.154163 43 H 7.560143 8.308712 2.211072 8.903829 9.563800 44 H 5.548153 4.734381 8.026696 6.045166 5.287510 45 H 9.254167 9.528920 2.741253 10.620364 10.868865 46 H 7.274280 6.540499 2.666888 8.539891 7.911079 47 H 11.240557 11.147390 4.656993 12.607107 12.525797 48 H 9.695858 8.747326 4.628862 10.931718 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793717 8.833707 0.000000 24 C 7.811137 2.540008 9.774894 0.000000 25 C 2.087925 7.700475 5.339134 7.992435 0.000000 26 C 8.931656 3.037013 11.082742 1.399785 9.188699 27 C 7.878764 3.763277 9.707781 1.399728 7.698335 28 C 9.957177 4.417220 12.178444 2.421144 10.001317 29 C 9.021354 4.947068 10.936424 2.420534 8.646598 30 C 9.999416 5.212814 12.114625 2.794988 9.757090 31 C 11.228732 6.624936 13.385364 4.230869 10.833719 32 H 4.830912 4.224760 4.834277 5.692924 5.969450 33 H 3.244510 3.825846 6.113913 4.578339 3.881779 34 H 2.647960 4.482014 5.158036 5.913665 4.134852 35 H 6.334696 4.872574 5.753850 4.900596 6.506169 36 H 6.022783 5.793860 4.352265 6.403395 6.492634 37 H 6.910363 4.664214 5.962955 5.391217 7.550672 38 H 3.711069 5.643525 5.102303 5.563296 3.195962 39 H 4.619209 7.250474 3.371472 7.377849 4.220344 40 H 4.692912 8.503453 2.160548 9.962296 5.997875 41 H 5.606980 9.411280 2.142773 9.805370 5.342057 42 H 1.080417 6.904652 4.870597 8.178485 3.147411 43 H 7.598919 1.079762 9.802712 2.944435 8.502124 44 H 3.131663 8.541821 5.902465 8.587346 1.080221 45 H 9.148728 2.750423 11.338870 2.161119 9.630537 46 H 7.193377 4.020108 8.789906 2.144556 6.896559 47 H 10.856422 5.083089 13.175901 3.404638 10.961690 48 H 9.290631 5.885379 11.076348 3.404059 8.677657 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138675 8.075137 7.516942 8.387215 33 H 5.718857 4.781634 6.787690 6.016365 6.916902 34 H 6.978566 6.316670 8.182697 7.624159 8.468769 35 H 6.199243 4.730692 7.145900 5.910415 7.024129 36 H 7.666258 6.397454 8.729717 7.633943 8.718057 37 H 6.498524 5.637264 7.608791 6.883687 7.779351 38 H 6.920264 5.144994 7.755564 6.216024 7.451767 39 H 8.770521 6.954157 9.648410 8.025149 9.319314 40 H 11.140750 10.190194 12.368397 11.516016 12.542543 41 H 11.187058 9.438280 12.113412 10.512168 11.808690 42 H 9.231395 8.412719 10.340111 9.613936 10.515498 43 H 2.935192 4.300477 4.264965 5.302319 5.289529 44 H 9.786343 8.143354 10.491147 8.971773 10.120268 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229707 3.324492 0.000000 34 H 9.832231 2.600319 1.779572 0.000000 35 H 8.272785 3.058827 4.255707 4.717502 0.000000 36 H 10.003947 2.497819 4.736508 4.539457 1.776682 37 H 9.097644 2.479704 4.891960 4.857301 1.774825 38 H 8.616269 4.034446 2.553443 3.474544 3.463088 39 H 10.468846 4.281067 4.507419 4.623641 3.497839 40 H 13.900811 4.514715 6.141009 4.682634 6.493145 41 H 12.953333 5.773577 6.576042 6.170923 5.545566 42 H 11.793687 4.750620 3.640969 2.545056 6.731807 43 H 6.630673 5.161703 4.657651 5.256096 5.930990 44 H 11.100970 6.907147 4.770755 5.186337 7.115284 45 H 4.585071 6.837369 5.980143 7.034211 6.637958 46 H 4.601957 5.569610 4.236495 5.782437 3.917424 47 H 2.672986 8.953390 7.704725 9.042207 8.149804 48 H 2.675109 8.045877 6.466962 8.128963 6.150939 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805639 0.000000 39 H 3.106211 4.656185 2.418282 0.000000 40 H 5.015898 6.213990 6.027254 4.947688 0.000000 41 H 4.496408 6.265191 4.757436 2.498574 4.295687 42 H 6.249206 7.040898 4.525801 5.268872 4.283323 43 H 6.834160 5.632779 6.630883 8.308571 9.340941 44 H 7.179362 8.307599 3.721487 4.599633 6.795814 45 H 7.954336 6.668986 7.476455 9.284420 11.194582 46 H 5.593577 5.068787 4.187084 5.924870 9.419190 47 H 9.702690 8.500482 8.802323 10.710313 13.280687 48 H 7.897303 7.324980 6.270143 7.989283 11.843311 41 42 43 44 45 41 H 0.000000 42 H 6.057150 0.000000 43 H 10.454125 7.573251 0.000000 44 H 5.576992 4.162660 9.346196 0.000000 45 H 11.632316 9.326075 2.300795 10.309560 0.000000 46 H 8.412647 7.795511 4.762603 7.312978 4.292191 47 H 13.167652 11.193188 4.724828 11.460942 2.458079 48 H 10.446754 9.977082 6.318506 8.879689 4.954918 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832796 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785769575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363934201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2215. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2505 2072. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2215. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3325 1569. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000079 -0.000001498 -0.000000961 2 9 0.000000050 -0.000000984 -0.000000389 3 9 -0.000000031 0.000000740 -0.000000368 4 8 0.000000116 0.000000689 0.000000302 5 7 -0.000000246 -0.000000326 0.000001062 6 7 -0.000000049 -0.000000173 -0.000000571 7 7 0.000000280 0.000000350 0.000001621 8 7 0.000000175 -0.000000421 0.000002296 9 7 -0.000000114 0.000000862 0.000000547 10 6 -0.000000101 0.000000113 -0.000000124 11 6 0.000000089 -0.000000137 -0.000000928 12 6 0.000000132 -0.000000574 0.000000503 13 6 -0.000000046 0.000000205 -0.000000148 14 6 -0.000000022 0.000000505 -0.000001316 15 6 -0.000000059 -0.000000409 -0.000000600 16 6 0.000000007 -0.000000327 -0.000000406 17 6 0.000000023 0.000000975 0.000000024 18 6 0.000000099 -0.000000677 -0.000000515 19 6 -0.000000011 -0.000000121 -0.000000418 20 6 -0.000000074 0.000001085 -0.000000117 21 6 -0.000000087 -0.000000668 0.000001489 22 6 -0.000000038 -0.000001230 -0.000000657 23 6 0.000000017 0.000000581 -0.000000299 24 6 0.000000069 -0.000000341 -0.000000319 25 6 -0.000000148 -0.000000087 0.000001963 26 6 -0.000000016 -0.000000629 -0.000000433 27 6 0.000000012 0.000000422 0.000000008 28 6 -0.000000080 -0.000000410 -0.000000212 29 6 0.000000005 0.000000727 0.000000223 30 6 -0.000000033 0.000000342 0.000000083 31 6 0.000000119 0.000000715 0.000000280 32 1 -0.000000015 -0.000000588 -0.000000962 33 1 0.000000065 -0.000000606 0.000000672 34 1 -0.000000016 -0.000001053 0.000000265 35 1 -0.000000017 0.000000883 -0.000001129 36 1 -0.000000006 0.000000721 -0.000001410 37 1 -0.000000005 0.000000295 -0.000001884 38 1 -0.000000065 0.000000737 0.000000729 39 1 -0.000000078 0.000001380 0.000000092 40 1 0.000000022 -0.000000576 -0.000000551 41 1 -0.000000040 0.000001689 -0.000000053 42 1 0.000000025 -0.000001215 0.000001178 43 1 0.000000040 -0.000001759 -0.000000688 44 1 -0.000000026 0.000000659 0.000002487 45 1 0.000000036 -0.000001196 -0.000000595 46 1 -0.000000042 0.000000724 0.000000028 47 1 0.000000035 -0.000000657 -0.000000227 48 1 -0.000000031 0.000001261 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002487 RMS 0.000000702 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 0.000000044 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 85 88 173 DE= -2.46D-11 DEPred=-1.92D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00243 0.00339 0.00373 0.00467 0.00548 Eigenvalues --- 0.00602 0.01093 0.01240 0.01531 0.01657 Eigenvalues --- 0.01744 0.01839 0.01957 0.01991 0.02102 Eigenvalues --- 0.02150 0.02166 0.02177 0.02181 0.02193 Eigenvalues --- 0.02213 0.02218 0.02233 0.02245 0.02275 Eigenvalues --- 0.02284 0.02288 0.02356 0.02418 0.02492 Eigenvalues --- 0.02528 0.03010 0.03308 0.03895 0.04791 Eigenvalues --- 0.04914 0.05111 0.05398 0.05600 0.05686 Eigenvalues --- 0.05757 0.05998 0.06485 0.06947 0.07994 Eigenvalues --- 0.08132 0.08281 0.09220 0.09505 0.12254 Eigenvalues --- 0.13542 0.14245 0.15277 0.15660 0.15726 Eigenvalues --- 0.15910 0.15969 0.15986 0.15993 0.16005 Eigenvalues --- 0.16022 0.16044 0.16114 0.16516 0.16878 Eigenvalues --- 0.17627 0.19256 0.20720 0.21534 0.21929 Eigenvalues --- 0.22462 0.22771 0.22819 0.23450 0.23830 Eigenvalues --- 0.24204 0.24273 0.24547 0.24886 0.25293 Eigenvalues --- 0.25566 0.25901 0.26461 0.27032 0.27209 Eigenvalues --- 0.28359 0.29214 0.29871 0.31398 0.31457 Eigenvalues --- 0.32537 0.33122 0.34012 0.34171 0.34399 Eigenvalues --- 0.34547 0.34635 0.34839 0.34868 0.35273 Eigenvalues --- 0.35415 0.35491 0.35536 0.35626 0.35644 Eigenvalues --- 0.35750 0.35801 0.36087 0.36379 0.36701 Eigenvalues --- 0.37424 0.38742 0.41786 0.42504 0.42805 Eigenvalues --- 0.43138 0.43798 0.44216 0.45961 0.46282 Eigenvalues --- 0.46791 0.47128 0.47525 0.47832 0.48042 Eigenvalues --- 0.48499 0.49509 0.49937 0.50671 0.51600 Eigenvalues --- 0.52783 0.53576 0.55229 0.56320 0.61433 Eigenvalues --- 0.63239 0.65626 1.27772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.87334116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42959023D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07106 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 -0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 0.00000 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0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.217312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719703 2.594768 2 9 0 -3.548506 -0.954845 1.778525 3 9 0 -6.994530 -0.945073 -1.383003 4 8 0 -0.814690 0.222592 -1.278022 5 7 0 -2.097953 2.014386 0.698584 6 7 0 1.549812 -1.063091 0.252815 7 7 0 -1.832684 2.723073 -0.422909 8 7 0 -3.638136 3.568443 0.633396 9 7 0 8.612151 1.019688 -1.665184 10 6 0 -1.509663 -0.228785 -0.144024 11 6 0 -0.881544 -1.592049 0.276928 12 6 0 -1.347336 0.810983 0.992397 13 6 0 -2.997372 -0.431836 -0.467394 14 6 0 -0.813230 -2.562901 -0.906239 15 6 0 0.483072 -1.423734 0.893566 16 6 0 -3.942580 -0.781206 0.494755 17 6 0 -3.470304 -0.266416 -1.769011 18 6 0 2.649742 -0.992356 1.080793 19 6 0 -5.287165 -0.959095 0.221178 20 6 0 -4.810816 -0.435678 -2.096709 21 6 0 -3.181658 2.524961 1.303412 22 6 0 2.404307 -1.311081 2.387669 23 6 0 -5.698475 -0.778907 -1.090280 24 6 0 3.943159 -0.575762 0.505414 25 6 0 -2.782857 3.642504 -0.414576 26 6 0 5.141583 -0.713968 1.215398 27 6 0 3.975164 -0.026246 -0.781538 28 6 0 6.343822 -0.303486 0.662327 29 6 0 5.172802 0.385627 -1.344639 30 6 0 6.363287 0.250379 -0.622608 31 6 0 7.607156 0.675823 -1.200140 32 1 0 -1.539510 -2.010873 1.044093 33 1 0 -0.290326 1.069778 1.080945 34 1 0 -1.705023 0.422719 1.945137 35 1 0 -0.146068 -2.170485 -1.674228 36 1 0 -1.805649 -2.709202 -1.339309 37 1 0 -0.434471 -3.531942 -0.572746 38 1 0 -0.993023 1.173786 -1.371700 39 1 0 -2.753561 -0.004779 -2.537703 40 1 0 -5.985370 -1.226424 1.003852 41 1 0 -5.166829 -0.304932 -3.111215 42 1 0 -3.589793 2.111637 2.214395 43 1 0 3.087508 -1.316032 3.223790 44 1 0 -2.853483 4.391699 -1.189558 45 1 0 5.144376 -1.157897 2.205012 46 1 0 3.046701 0.073319 -1.331479 47 1 0 7.268797 -0.414888 1.216618 48 1 0 5.191311 0.813092 -2.340779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606253 4.266449 6.290062 0.000000 5 N 5.064255 3.476595 6.088339 2.960449 0.000000 6 N 2.560556 5.322815 8.700323 3.096339 4.793304 7 N 5.959202 4.617082 6.404822 2.831950 1.352905 8 N 7.145799 4.666850 5.975205 4.777037 2.188951 9 N 9.352721 12.792165 15.732400 9.468400 11.012863 10 C 3.850642 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367303 2.390661 3.829337 12 C 3.656297 2.929385 6.373151 2.405144 1.448424 13 C 5.007412 2.370958 4.132677 2.418573 2.855252 14 C 3.925560 4.156385 6.407273 2.810195 5.017722 15 C 1.747183 4.154110 7.831119 3.018339 4.303530 16 C 5.225519 1.354072 3.587092 3.732832 3.355522 17 C 6.241874 3.614563 3.609674 2.744537 3.629660 18 C 2.536185 6.237509 9.954121 4.363760 5.632689 19 C 6.530947 2.334156 2.342795 4.862820 4.386409 20 C 7.387511 4.108576 2.353183 4.131898 4.601750 21 C 5.927768 3.531198 5.813429 4.191329 1.341984 22 C 1.717087 5.994493 10.133611 5.113843 5.846544 23 C 7.486021 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608519 11.105654 5.143457 6.575805 25 C 7.091309 5.150877 6.302532 4.039186 2.087819 26 C 4.712210 8.711646 12.413313 6.524682 7.753831 27 C 4.967134 8.001364 11.024527 4.821941 6.575537 28 C 6.085795 9.976388 13.509502 7.435456 8.754279 29 C 6.286279 9.360140 12.239943 5.990082 7.726026 30 C 6.763712 10.269452 13.432743 7.207891 8.743560 31 C 8.195602 11.661060 14.692514 8.434393 9.979280 32 H 2.780063 2.385508 6.064979 3.302415 4.078473 33 H 3.339762 3.898904 7.421389 2.560744 2.075090 34 H 3.322117 2.307352 6.397364 3.349850 2.059537 35 H 4.385145 4.997586 6.963324 2.516118 5.191650 36 H 4.794230 3.979474 5.480743 3.095347 5.152741 37 H 3.836540 4.676229 7.098083 3.839076 5.928339 38 H 5.209739 4.580992 6.364573 0.972290 2.492700 39 H 6.446267 4.490478 4.494808 2.323298 3.870453 40 H 6.937741 2.571416 2.606653 5.834597 5.070311 41 H 8.340400 5.191427 2.595570 4.751841 5.414038 42 H 5.801116 3.097580 5.820394 4.844240 2.129021 43 H 2.454607 6.801171 11.090881 6.153115 6.660132 44 H 8.040618 6.154520 6.757724 4.641763 3.128502 45 H 4.447791 8.705706 12.659866 7.039016 8.048853 46 H 4.889546 7.363830 10.092873 3.864645 5.861429 47 H 6.789965 10.845337 14.507985 8.483653 9.690497 48 H 7.106668 9.822355 12.349218 6.127821 7.988379 6 7 8 9 10 6 N 0.000000 7 N 5.121808 0.000000 8 N 6.964966 2.256122 0.000000 9 N 7.608766 10.655484 12.721995 0.000000 10 C 3.195925 2.982547 4.421958 10.311340 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558918 12 C 3.528825 2.427909 3.602809 10.310077 1.548844 13 C 4.646942 3.363322 4.198160 11.761065 1.535929 14 C 3.029324 5.405037 6.924157 10.111812 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504940 4.192104 4.362493 12.865839 2.575323 17 C 5.470287 3.664810 4.528340 12.151155 2.546784 18 C 1.378549 6.013125 7.780646 6.865787 4.402712 19 C 6.837842 5.089858 4.836096 14.165625 3.864744 20 C 6.809662 4.652804 4.986144 13.508528 3.841014 21 C 6.030313 2.199810 1.321419 12.254483 3.531820 22 C 2.312847 6.490442 7.962307 7.771450 4.785394 23 C 7.377149 5.258669 5.110334 14.434662 4.329455 24 C 2.455485 6.715986 8.640998 5.390403 5.502312 25 C 6.431179 1.322215 1.354708 11.759651 4.084250 26 C 3.734872 7.945923 9.785767 4.831994 6.806064 27 C 2.833243 6.435718 8.537339 4.834921 5.525466 28 C 4.871060 8.785957 10.706640 3.509047 7.895125 29 C 4.216242 7.442451 9.574736 3.511966 6.817207 30 C 5.065679 8.563179 10.612047 2.595417 7.902024 31 C 6.467326 9.690505 11.755241 1.159536 9.222260 32 H 3.326909 4.964704 5.975087 10.935296 2.142043 33 H 2.936160 2.715480 4.201364 9.316536 2.161850 34 H 3.957971 3.303872 3.918312 10.946911 2.197092 35 H 2.795680 5.325165 7.103165 9.321141 2.823316 36 H 4.062470 5.509096 6.830696 11.069841 2.769257 37 H 3.273249 6.411136 7.882494 10.185879 3.500098 38 H 3.756152 2.001381 4.092850 9.610892 1.934247 39 H 5.236988 3.572331 4.858627 11.445097 2.706873 40 H 7.574279 5.905843 5.351401 15.008544 4.727035 41 H 7.550151 5.245220 5.600183 13.917828 4.710083 42 H 6.351554 3.227485 2.150390 12.850328 3.920032 43 H 3.354874 7.336285 8.706464 7.738174 5.801574 44 H 7.157107 2.100975 2.148626 11.960663 4.924212 45 H 4.091571 8.405193 10.096573 5.634337 7.117405 46 H 2.458066 5.626286 7.795105 5.655194 4.718237 47 H 5.835741 9.765849 11.626188 3.488179 8.885231 48 H 4.848433 7.527466 9.715802 3.493030 7.128414 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863943 4.489798 17 C 3.555960 3.645978 1.394717 3.616389 4.904883 18 C 3.670941 4.385941 5.882259 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884605 5.827833 20 C 4.733975 4.805458 2.437880 4.682200 6.159809 21 C 4.826382 2.529662 3.451429 6.031447 5.402815 22 C 3.915480 4.530426 6.172730 4.771732 2.436427 23 C 5.072798 5.079144 2.793636 5.204049 6.524030 24 C 4.935869 5.490861 7.009854 5.344597 3.583562 25 C 5.611926 3.472435 4.080326 6.529029 6.168006 26 C 6.158718 6.669428 8.315887 6.586326 4.723247 27 C 5.211497 5.672460 6.991384 5.420229 4.117481 28 C 7.349478 7.778490 9.410135 7.667381 5.971333 29 C 6.572350 6.939371 8.257696 6.687195 5.502446 30 C 7.529361 7.897862 9.386770 7.713455 6.299076 31 C 8.909713 9.220001 10.687368 9.026550 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173570 2.617414 34 H 2.742322 1.089220 2.867183 4.223691 3.050073 35 H 2.163913 4.176492 3.550955 1.090368 2.747184 36 H 2.171227 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417875 2.722721 3.769856 3.749319 39 H 3.734438 3.886457 2.127910 3.601465 4.925732 40 H 5.168283 5.065818 3.424042 5.673241 6.472391 41 H 5.612473 5.716067 3.422344 5.377190 7.015082 42 H 4.980530 2.865937 3.743289 6.268889 5.552627 43 H 4.951116 5.401032 7.171639 5.816148 3.496374 44 H 6.468723 4.455439 4.879418 7.253232 7.020774 45 H 6.341743 6.891245 8.599825 6.866367 4.849569 46 H 4.559773 5.025148 6.126389 4.693564 3.710011 47 H 8.288352 8.705790 10.403385 8.627841 6.867910 48 H 7.036807 7.339208 8.491993 7.036316 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789944 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487644 4.161115 6.813685 4.212248 4.793783 22 C 6.644310 7.271889 1.367388 7.998520 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888422 7.760679 1.475648 9.242652 9.133605 25 C 4.662730 4.193654 7.295971 5.277354 4.855281 26 C 9.112950 9.125327 2.510954 10.478900 10.492747 27 C 8.055405 7.514504 2.481610 9.363033 8.893297 28 C 10.298852 10.110877 3.780989 11.657800 11.491548 29 C 9.372035 8.678048 3.761301 10.661659 10.045534 30 C 10.417464 9.913669 4.270407 11.743417 11.291776 31 C 11.764012 11.132005 5.706262 13.075038 12.499811 32 H 2.754740 3.832055 4.311445 3.978485 4.800762 33 H 4.136268 4.474363 3.591155 5.461129 5.727015 34 H 2.925697 4.169654 4.659775 4.208704 5.169073 35 H 4.587819 3.832102 4.098131 5.611676 4.994789 36 H 3.412834 2.987127 5.353034 4.197493 3.843643 37 H 4.583987 4.616383 4.323894 5.549639 5.573303 38 H 4.000692 2.892915 4.896593 5.052337 4.206133 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383808 4.640790 7.060568 4.035267 5.154156 43 H 7.560145 8.308709 2.211072 8.903833 9.563799 44 H 5.548152 4.734371 8.026707 6.045162 5.287499 45 H 9.254169 9.528920 2.741254 10.620366 10.868866 46 H 7.274296 6.540505 2.666888 8.539903 7.911082 47 H 11.240562 11.147390 4.656993 12.607111 12.525797 48 H 9.695875 8.747332 4.628862 10.931730 10.082734 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793712 8.833709 0.000000 24 C 7.811165 2.540008 9.774897 0.000000 25 C 2.087925 7.700471 5.339128 7.992462 0.000000 26 C 8.931671 3.037012 11.082744 1.399785 9.188711 27 C 7.878818 3.763279 9.707786 1.399728 7.698391 28 C 9.957202 4.417220 12.178447 2.421144 10.001341 29 C 9.021415 4.947070 10.936429 2.420534 8.646662 30 C 9.999463 5.212816 12.114629 2.794989 9.757138 31 C 11.228784 6.624938 13.385369 4.230869 10.833774 32 H 4.830909 4.224760 4.834281 5.692924 5.969447 33 H 3.244511 3.825841 6.113913 4.578366 3.881780 34 H 2.647958 4.482018 5.158035 5.913689 4.134851 35 H 6.334695 4.872576 5.753843 4.900587 6.506168 36 H 6.022777 5.793862 4.352258 6.403387 6.492630 37 H 6.910360 4.664219 5.962950 5.391203 7.550669 38 H 3.711068 5.643516 5.102302 5.563306 3.195960 39 H 4.619201 7.250470 3.371472 7.377849 4.220332 40 H 4.692912 8.503458 2.160548 9.962304 5.997874 41 H 5.606971 9.411278 2.142773 9.805368 5.342044 42 H 1.080417 6.904654 4.870592 8.178514 3.147410 43 H 7.598916 1.079762 9.802714 2.944436 8.502116 44 H 3.131663 8.541815 5.902458 8.587372 1.080221 45 H 9.148725 2.750420 11.338871 2.161119 9.630531 46 H 7.193445 4.020111 8.789912 2.144556 6.896632 47 H 10.856438 5.083088 13.175903 3.404638 10.961705 48 H 9.290707 5.885382 11.076355 3.404059 8.677740 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718869 4.781686 6.787711 6.016418 6.916941 34 H 6.978580 6.316711 8.182718 7.624203 8.468803 35 H 6.199244 4.730666 7.145896 5.910390 7.024114 36 H 7.666259 6.397434 8.729713 7.633922 8.718045 37 H 6.498524 5.637231 7.608783 6.883652 7.779329 38 H 6.920266 5.145021 7.755571 6.216053 7.451786 39 H 8.770520 6.954158 9.648409 8.025151 9.319314 40 H 11.140756 10.190205 12.368404 11.516028 12.542553 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231412 8.412772 10.340137 9.613995 10.515544 43 H 2.935190 4.300481 4.264965 5.302324 5.289532 44 H 9.786355 8.143411 10.491170 8.971840 10.120317 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229749 3.324489 0.000000 34 H 9.832268 2.600316 1.779572 0.000000 35 H 8.272769 3.058828 4.255713 4.717504 0.000000 36 H 10.003932 2.497819 4.736510 4.539454 1.776682 37 H 9.097619 2.479704 4.891962 4.857301 1.774825 38 H 8.616291 4.034446 2.553443 3.474544 3.463091 39 H 10.468847 4.281074 4.507418 4.623640 3.497841 40 H 13.900823 4.514715 6.141010 4.682634 6.493136 41 H 12.953331 5.773583 6.576041 6.170922 5.545563 42 H 11.793739 4.750616 3.640970 2.545055 6.731805 43 H 6.630676 5.161703 4.657643 5.256097 5.930993 44 H 11.101027 6.907145 4.770757 5.186336 7.115284 45 H 4.585071 6.837371 5.980138 7.034212 6.637969 46 H 4.601958 5.569607 4.236563 5.782488 3.917384 47 H 2.672987 8.953391 7.704738 9.042221 8.149805 48 H 2.675109 8.045874 6.467026 8.129014 6.150905 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805640 0.000000 39 H 3.106218 4.656191 2.418280 0.000000 40 H 5.015885 6.213980 6.027254 4.947688 0.000000 41 H 4.496409 6.265192 4.757434 2.498573 4.295687 42 H 6.249198 7.040894 4.525800 5.268865 4.283322 43 H 6.834163 5.632786 6.630871 8.308567 9.340946 44 H 7.179358 8.307597 3.721486 4.599620 6.795813 45 H 7.954346 6.669001 7.476448 9.284420 11.194585 46 H 5.593548 5.068741 4.187124 5.924873 9.419204 47 H 9.702691 8.500482 8.802326 10.710312 13.280693 48 H 7.897275 7.324935 6.270183 7.989286 11.843326 41 42 43 44 45 41 H 0.000000 42 H 6.057142 0.000000 43 H 10.454123 7.573252 0.000000 44 H 5.576978 4.162660 9.346187 0.000000 45 H 11.632316 9.326074 2.300787 10.309553 0.000000 46 H 8.412646 7.795576 4.762608 7.313051 4.292191 47 H 13.167651 11.193206 4.724826 11.460956 2.458078 48 H 10.446751 9.977155 6.318511 8.879777 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781006343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359170954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2442 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000033 -0.000001446 -0.000000856 2 9 0.000000008 -0.000000969 -0.000000453 3 9 -0.000000002 0.000000741 -0.000000365 4 8 -0.000000112 0.000000669 0.000000125 5 7 0.000000236 -0.000000405 0.000001070 6 7 0.000000066 -0.000000046 -0.000000552 7 7 -0.000000260 0.000000131 0.000001622 8 7 -0.000000071 -0.000000114 0.000001926 9 7 0.000000141 0.000001009 0.000000441 10 6 0.000000127 0.000000040 -0.000000074 11 6 -0.000000005 -0.000000217 -0.000000757 12 6 -0.000000040 -0.000000482 0.000000574 13 6 0.000000008 0.000000234 -0.000000118 14 6 0.000000002 0.000000480 -0.000001324 15 6 -0.000000001 -0.000000554 -0.000000762 16 6 0.000000007 -0.000000280 -0.000000220 17 6 -0.000000068 0.000000938 -0.000000123 18 6 -0.000000019 -0.000000622 -0.000000471 19 6 0.000000008 -0.000000122 -0.000000390 20 6 0.000000003 0.000001147 -0.000000131 21 6 0.000000065 -0.000000835 0.000001503 22 6 0.000000069 -0.000001353 -0.000000760 23 6 -0.000000041 0.000000580 -0.000000339 24 6 -0.000000093 -0.000000258 -0.000000334 25 6 0.000000090 0.000000212 0.000002113 26 6 0.000000105 -0.000000744 -0.000000381 27 6 0.000000014 0.000000477 -0.000000063 28 6 0.000000109 -0.000000276 -0.000000444 29 6 0.000000161 0.000000771 0.000000350 30 6 0.000000201 0.000000413 0.000000063 31 6 -0.000000611 0.000000408 0.000000600 32 1 0.000000007 -0.000000575 -0.000001050 33 1 -0.000000025 -0.000000621 0.000000645 34 1 0.000000024 -0.000001111 0.000000348 35 1 -0.000000006 0.000000914 -0.000001143 36 1 -0.000000010 0.000000724 -0.000001394 37 1 -0.000000002 0.000000305 -0.000001866 38 1 0.000000006 0.000000725 0.000000686 39 1 0.000000005 0.000001340 0.000000080 40 1 0.000000004 -0.000000553 -0.000000522 41 1 -0.000000027 0.000001665 -0.000000037 42 1 -0.000000004 -0.000001244 0.000001338 43 1 0.000000029 -0.000001781 -0.000000708 44 1 -0.000000028 0.000000616 0.000002525 45 1 0.000000029 -0.000001276 -0.000000684 46 1 -0.000000008 0.000000757 0.000000101 47 1 -0.000000052 -0.000000730 -0.000000292 48 1 -0.000000075 0.000001316 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002525 RMS 0.000000709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000100 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 83 85 88 174 DE= -2.27D-12 DEPred=-8.22D-12 R= 2.77D-01 Trust test= 2.77D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00236 0.00302 0.00352 0.00448 0.00540 Eigenvalues --- 0.00633 0.01106 0.01266 0.01530 0.01646 Eigenvalues --- 0.01774 0.01838 0.01950 0.01993 0.02102 Eigenvalues --- 0.02150 0.02162 0.02178 0.02181 0.02191 Eigenvalues --- 0.02211 0.02216 0.02236 0.02245 0.02275 Eigenvalues --- 0.02283 0.02288 0.02357 0.02405 0.02500 Eigenvalues --- 0.02526 0.03002 0.03292 0.03890 0.04745 Eigenvalues --- 0.04914 0.05100 0.05351 0.05599 0.05686 Eigenvalues --- 0.05719 0.05971 0.06497 0.06856 0.07940 Eigenvalues --- 0.08210 0.08299 0.08909 0.09248 0.12253 Eigenvalues --- 0.13511 0.14388 0.15277 0.15646 0.15725 Eigenvalues --- 0.15916 0.15968 0.15988 0.15991 0.16004 Eigenvalues --- 0.16023 0.16039 0.16118 0.16563 0.16891 Eigenvalues --- 0.17614 0.19284 0.20786 0.21350 0.21926 Eigenvalues --- 0.22458 0.22735 0.22862 0.23509 0.23846 Eigenvalues --- 0.24176 0.24258 0.24552 0.24885 0.25331 Eigenvalues --- 0.25547 0.25895 0.26454 0.27039 0.27212 Eigenvalues --- 0.28338 0.29357 0.29875 0.31391 0.31402 Eigenvalues --- 0.32585 0.33149 0.33621 0.34031 0.34399 Eigenvalues --- 0.34544 0.34613 0.34846 0.34867 0.35299 Eigenvalues --- 0.35414 0.35488 0.35533 0.35615 0.35645 Eigenvalues --- 0.35752 0.35777 0.36054 0.36391 0.36671 Eigenvalues --- 0.37706 0.38728 0.41832 0.42082 0.42788 Eigenvalues --- 0.43075 0.43871 0.44279 0.46019 0.46294 Eigenvalues --- 0.46773 0.47131 0.47531 0.47806 0.48050 Eigenvalues --- 0.48628 0.49593 0.49933 0.51057 0.51777 Eigenvalues --- 0.52822 0.53656 0.55158 0.56324 0.61151 Eigenvalues --- 0.63309 0.64931 1.27808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.84985949D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18719 0.81281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 -0.00000 2.62734 R31 2.04672 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 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.685445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719727 2.594765 2 9 0 -3.548502 -0.954830 1.778532 3 9 0 -6.994536 -0.945063 -1.382985 4 8 0 -0.814692 0.222574 -1.278033 5 7 0 -2.097937 2.014386 0.698569 6 7 0 1.549808 -1.063095 0.252816 7 7 0 -1.832667 2.723066 -0.422928 8 7 0 -3.638112 3.568451 0.633377 9 7 0 8.612138 1.019729 -1.665167 10 6 0 -1.509662 -0.228793 -0.144029 11 6 0 -0.881547 -1.592058 0.276928 12 6 0 -1.347326 0.810980 0.992386 13 6 0 -2.997373 -0.431839 -0.467393 14 6 0 -0.813236 -2.562915 -0.906235 15 6 0 0.483069 -1.423745 0.893565 16 6 0 -3.942579 -0.781197 0.494762 17 6 0 -3.470308 -0.266426 -1.769009 18 6 0 2.649739 -0.992365 1.080793 19 6 0 -5.287166 -0.959082 0.221191 20 6 0 -4.810822 -0.435684 -2.096701 21 6 0 -3.181638 2.524969 1.303397 22 6 0 2.404306 -1.311102 2.387667 23 6 0 -5.698479 -0.778902 -1.090267 24 6 0 3.943154 -0.575763 0.505417 25 6 0 -2.782835 3.642502 -0.414598 26 6 0 5.141581 -0.713990 1.215391 27 6 0 3.975153 -0.026215 -0.781522 28 6 0 6.343818 -0.303497 0.662323 29 6 0 5.172789 0.385668 -1.344620 30 6 0 6.363277 0.250400 -0.622598 31 6 0 7.607144 0.675856 -1.200126 32 1 0 -1.539515 -2.010876 1.044095 33 1 0 -0.290315 1.069770 1.080929 34 1 0 -1.705011 0.422723 1.945129 35 1 0 -0.146073 -2.170503 -1.674225 36 1 0 -1.805656 -2.709214 -1.339305 37 1 0 -0.434481 -3.531955 -0.572738 38 1 0 -0.993018 1.173769 -1.371714 39 1 0 -2.753567 -0.004799 -2.537706 40 1 0 -5.985370 -1.226401 1.003869 41 1 0 -5.166838 -0.304944 -3.111207 42 1 0 -3.589773 2.111652 2.214383 43 1 0 3.087508 -1.316058 3.223787 44 1 0 -2.853459 4.391694 -1.189583 45 1 0 5.144378 -1.157944 2.204993 46 1 0 3.046687 0.073365 -1.331456 47 1 0 7.268796 -0.414915 1.216606 48 1 0 5.191293 0.813158 -2.340749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606262 4.266449 6.290062 0.000000 5 N 5.064268 3.476593 6.088340 2.960449 0.000000 6 N 2.560557 5.322809 8.700322 3.096337 4.793290 7 N 5.959215 4.617081 6.404824 2.831949 1.352905 8 N 7.145812 4.666849 5.975208 4.777037 2.188951 9 N 9.352720 12.792150 15.732397 9.468392 11.012824 10 C 3.850649 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656309 2.929383 6.373151 2.405145 1.448424 13 C 5.007415 2.370958 4.132677 2.418572 2.855253 14 C 3.925554 4.156391 6.407278 2.810193 5.017722 15 C 1.747183 4.154108 7.831118 3.018342 4.303529 16 C 5.225519 1.354072 3.587092 3.732832 3.355521 17 C 6.241877 3.614563 3.609674 2.744536 3.629662 18 C 2.536185 6.237502 9.954119 4.363761 5.632679 19 C 6.530946 2.334156 2.342795 4.862819 4.386409 20 C 7.387511 4.108576 2.353183 4.131898 4.601751 21 C 5.927781 3.531196 5.813430 4.191329 1.341984 22 C 1.717087 5.994488 10.133609 5.113850 5.846547 23 C 7.486020 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608509 11.105652 5.143455 6.575786 25 C 7.091322 5.150877 6.302536 4.039185 2.087819 26 C 4.712210 8.711640 12.413311 6.524683 7.753822 27 C 4.967132 8.001348 11.024523 4.821932 6.575496 28 C 6.085795 9.976379 13.509500 7.435455 8.754263 29 C 6.286278 9.360123 12.239939 5.990071 7.725981 30 C 6.763712 10.269438 13.432740 7.207885 8.743528 31 C 8.195601 11.661045 14.692511 8.434385 9.979244 32 H 2.780062 2.385510 6.064975 3.302415 4.078475 33 H 3.339778 3.898902 7.421389 2.560745 2.075090 34 H 3.322128 2.307350 6.397363 3.349850 2.059538 35 H 4.385140 4.997591 6.963331 2.516116 5.191649 36 H 4.794225 3.979482 5.480749 3.095343 5.152742 37 H 3.836529 4.676234 7.098086 3.839074 5.928339 38 H 5.209750 4.580992 6.364574 0.972290 2.492700 39 H 6.446271 4.490477 4.494808 2.323298 3.870456 40 H 6.937739 2.571416 2.606653 5.834597 5.070310 41 H 8.340400 5.191427 2.595570 4.751840 5.414041 42 H 5.801127 3.097577 5.820393 4.844240 2.129021 43 H 2.454608 6.801167 11.090879 6.153123 6.660137 44 H 8.040632 6.154520 6.757729 4.641762 3.128502 45 H 4.447792 8.705704 12.659864 7.039021 8.048859 46 H 4.889545 7.363811 10.092869 3.864629 5.861375 47 H 6.789965 10.845330 14.507983 8.483654 9.690488 48 H 7.106666 9.822335 12.349214 6.127806 7.988321 6 7 8 9 10 6 N 0.000000 7 N 5.121795 0.000000 8 N 6.964952 2.256122 0.000000 9 N 7.608766 10.655443 12.721946 0.000000 10 C 3.195919 2.982547 4.421959 10.311328 0.000000 11 C 2.488347 4.473781 5.861446 10.036096 1.558918 12 C 3.528811 2.427909 3.602809 10.310048 1.548845 13 C 4.646939 3.363323 4.198162 11.761057 1.535929 14 C 3.029329 5.405036 6.924159 10.111824 2.552272 15 C 1.295592 4.928674 6.478723 8.865632 2.544698 16 C 5.504936 4.192105 4.362494 12.865828 2.575323 17 C 5.470286 3.664814 4.528344 12.151151 2.546784 18 C 1.378549 6.013117 7.780636 6.865786 4.402709 19 C 6.837839 5.089859 4.836097 14.165616 3.864744 20 C 6.809661 4.652807 4.986148 13.508526 3.841014 21 C 6.030300 2.199810 1.321419 12.254439 3.531820 22 C 2.312847 6.490447 7.962310 7.771448 4.785396 23 C 7.377148 5.258671 5.110336 14.434658 4.329455 24 C 2.455484 6.715967 8.640976 5.390403 5.502305 25 C 6.431165 1.322214 1.354708 11.759603 4.084251 26 C 3.734870 7.945916 9.785757 4.831994 6.806061 27 C 2.833244 6.435675 8.537293 4.834921 5.525452 28 C 4.871059 8.785941 10.706621 3.509047 7.895120 29 C 4.216243 7.442403 9.574682 3.511966 6.817193 30 C 5.065679 8.563145 10.612008 2.595417 7.902014 31 C 6.467326 9.690467 11.755195 1.159536 9.222249 32 H 3.326910 4.964705 5.975089 10.935297 2.142043 33 H 2.936144 2.715479 4.201363 9.316502 2.161850 34 H 3.957957 3.303872 3.918313 10.946882 2.197092 35 H 2.795685 5.325163 7.103165 9.321154 2.823316 36 H 4.062474 5.509096 6.830699 11.069853 2.769257 37 H 3.273257 6.411135 7.882495 10.185899 3.500098 38 H 3.756145 2.001381 4.092849 9.610872 1.934247 39 H 5.236987 3.572336 4.858631 11.445096 2.706873 40 H 7.574276 5.905843 5.351401 15.008534 4.727035 41 H 7.550151 5.245225 5.600188 13.917829 4.710083 42 H 6.351540 3.227485 2.150391 12.850285 3.920033 43 H 3.354874 7.336292 8.706470 7.738172 5.801577 44 H 7.157094 2.100975 2.148626 11.960611 4.924213 45 H 4.091568 8.405199 10.096580 5.634337 7.117407 46 H 2.458069 5.626227 7.795045 5.655193 4.718219 47 H 5.835739 9.765840 11.626177 3.488179 8.885229 48 H 4.848435 7.527404 9.715733 3.493030 7.128396 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863948 4.489796 17 C 3.555959 3.645978 1.394717 3.616389 4.904884 18 C 3.670941 4.385932 5.882256 4.290350 2.217115 19 C 4.451207 4.387505 2.448527 4.884610 5.827831 20 C 4.733975 4.805458 2.437880 4.682202 6.159808 21 C 4.826383 2.529662 3.451430 6.031448 5.402813 22 C 3.915480 4.530429 6.172731 4.771730 2.436427 23 C 5.072798 5.079144 2.793636 5.204053 6.524029 24 C 4.935869 5.490844 7.009849 5.344603 3.583562 25 C 5.611927 3.472435 4.080328 6.529030 6.168005 26 C 6.158716 6.669421 8.315885 6.586324 4.723246 27 C 5.211498 5.672427 6.991375 5.420246 4.117481 28 C 7.349477 7.778477 9.410132 7.667383 5.971332 29 C 6.572351 6.939336 8.257686 6.687213 5.502446 30 C 7.529361 7.897837 9.386763 7.713465 6.299076 31 C 8.909714 9.219973 10.687360 9.026561 7.716496 32 H 1.094018 2.828866 2.627413 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173568 2.617412 34 H 2.742321 1.089221 2.867183 4.223692 3.050070 35 H 2.163913 4.176490 3.550959 1.090368 2.747184 36 H 2.171227 4.247189 2.714195 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726994 38 H 3.221839 2.417875 2.722722 3.769854 3.749320 39 H 3.734436 3.886458 2.127910 3.601463 4.925732 40 H 5.168283 5.065817 3.424042 5.673247 6.472389 41 H 5.612472 5.716068 3.422344 5.377191 7.015082 42 H 4.980531 2.865937 3.743289 6.268891 5.552624 43 H 4.951116 5.401037 7.171640 5.816145 3.496374 44 H 6.468723 4.455439 4.879421 7.253232 7.020773 45 H 6.341740 6.891248 8.599825 6.866357 4.849567 46 H 4.559775 5.025104 6.126377 4.693590 3.710012 47 H 8.288350 8.705783 10.403382 8.627839 6.867909 48 H 7.036809 7.339165 8.491981 7.036339 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621682 6.789944 0.000000 19 C 1.383619 2.782380 7.983388 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487644 4.161117 6.813674 4.212248 4.793785 22 C 6.644308 7.271891 1.367388 7.998518 8.540139 23 C 2.365483 2.384967 8.628546 1.386205 1.385151 24 C 7.888415 7.760678 1.475648 9.242647 9.133604 25 C 4.662731 4.193658 7.295961 5.277356 4.855286 26 C 9.112946 9.125327 2.510953 10.478897 10.492746 27 C 8.055394 7.514501 2.481610 9.363025 8.893295 28 C 10.298846 10.110876 3.780989 11.657795 11.491548 29 C 9.372023 8.678044 3.761301 10.661650 10.045532 30 C 10.417454 9.913666 4.270407 11.743409 11.291775 31 C 11.764002 11.132002 5.706262 13.075030 12.499809 32 H 2.754739 3.832052 4.311445 3.978483 4.800758 33 H 4.136267 4.474363 3.591144 5.461128 5.727016 34 H 2.925696 4.169655 4.659764 4.208703 5.169073 35 H 4.587824 3.832106 4.098134 5.611683 4.994794 36 H 3.412841 2.987127 5.353035 4.197501 3.843645 37 H 4.583991 4.616383 4.323898 5.549644 5.573304 38 H 4.000692 2.892918 4.896591 5.052337 4.206135 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638622 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383806 4.640791 7.060557 4.035266 5.154157 43 H 7.560144 8.308712 2.211072 8.903830 9.563800 44 H 5.548153 4.734376 8.026698 6.045165 5.287505 45 H 9.254168 9.528920 2.741253 10.620365 10.868866 46 H 7.274282 6.540499 2.666888 8.539893 7.911079 47 H 11.240558 11.147390 4.656993 12.607107 12.525797 48 H 9.695860 8.747327 4.628862 10.931719 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862496 0.000000 23 C 4.793713 8.833708 0.000000 24 C 7.811144 2.540008 9.774894 0.000000 25 C 2.087925 7.700475 5.339131 7.992441 0.000000 26 C 8.931662 3.037013 11.082742 1.399785 9.188703 27 C 7.878775 3.763277 9.707781 1.399728 7.698345 28 C 9.957184 4.417220 12.178444 2.421144 10.001323 29 C 9.021366 4.947068 10.936425 2.420534 8.646609 30 C 9.999427 5.212815 12.114625 2.794989 9.757100 31 C 11.228743 6.624936 13.385365 4.230869 10.833730 32 H 4.830911 4.224760 4.834278 5.692924 5.969448 33 H 3.244511 3.825846 6.113913 4.578346 3.881779 34 H 2.647959 4.482017 5.158034 5.913672 4.134851 35 H 6.334695 4.872573 5.753849 4.900593 6.506167 36 H 6.022780 5.793860 4.352263 6.403392 6.492631 37 H 6.910361 4.664215 5.962953 5.391213 7.550670 38 H 3.711068 5.643522 5.102304 5.563297 3.195960 39 H 4.619204 7.250474 3.371472 7.377849 4.220337 40 H 4.692911 8.503454 2.160548 9.962297 5.997875 41 H 5.606974 9.411280 2.142773 9.805369 5.342051 42 H 1.080417 6.904655 4.870591 8.178493 3.147410 43 H 7.598920 1.079762 9.802713 2.944435 8.502123 44 H 3.131663 8.541820 5.902463 8.587351 1.080221 45 H 9.148731 2.750423 11.338870 2.161119 9.630537 46 H 7.193389 4.020109 8.789907 2.144556 6.896571 47 H 10.856428 5.083089 13.175901 3.404638 10.961695 48 H 9.290645 5.885380 11.076349 3.404059 8.677671 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138674 8.075137 7.516941 8.387214 33 H 5.718861 4.781644 6.787696 6.016376 6.916911 34 H 6.978571 6.316679 8.182704 7.624169 8.468778 35 H 6.199242 4.730686 7.145898 5.910409 7.024125 36 H 7.666257 6.397449 8.729715 7.633939 8.718054 37 H 6.498523 5.637258 7.608788 6.883680 7.779346 38 H 6.920264 5.144998 7.755564 6.216028 7.451769 39 H 8.770521 6.954157 9.648410 8.025150 9.319314 40 H 11.140751 10.190195 12.368398 11.516018 12.542544 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231402 8.412730 10.340119 9.613949 10.515509 43 H 2.935192 4.300477 4.264965 5.302320 5.289530 44 H 9.786346 8.143364 10.491152 8.971785 10.120277 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229717 3.324491 0.000000 34 H 9.832240 2.600318 1.779572 0.000000 35 H 8.272781 3.058828 4.255708 4.717503 0.000000 36 H 10.003943 2.497819 4.736509 4.539456 1.776682 37 H 9.097638 2.479704 4.891960 4.857302 1.774825 38 H 8.616272 4.034446 2.553442 3.474544 3.463089 39 H 10.468846 4.281070 4.507419 4.623640 3.497842 40 H 13.900813 4.514714 6.141009 4.682633 6.493143 41 H 12.953332 5.773578 6.576042 6.170922 5.545567 42 H 11.793699 4.750618 3.640970 2.545056 6.731805 43 H 6.630674 5.161703 4.657650 5.256098 5.930990 44 H 11.100981 6.907146 4.770756 5.186336 7.115283 45 H 4.585071 6.837369 5.980144 7.034215 6.637958 46 H 4.601957 5.569609 4.236509 5.782447 3.917416 47 H 2.672986 8.953390 7.704729 9.042212 8.149802 48 H 2.675109 8.045876 6.466974 8.128973 6.150932 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805639 0.000000 39 H 3.106213 4.656188 2.418283 0.000000 40 H 5.015895 6.213987 6.027254 4.947688 0.000000 41 H 4.496409 6.265192 4.757437 2.498574 4.295687 42 H 6.249202 7.040896 4.525799 5.268866 4.283320 43 H 6.834160 5.632780 6.630879 8.308571 9.340941 44 H 7.179359 8.307597 3.721485 4.599626 6.795815 45 H 7.954337 6.668988 7.476453 9.284421 11.194583 46 H 5.593571 5.068779 4.187090 5.924870 9.419192 47 H 9.702689 8.500481 8.802323 10.710313 13.280688 48 H 7.897297 7.324972 6.270149 7.989283 11.843313 41 42 43 44 45 41 H 0.000000 42 H 6.057143 0.000000 43 H 10.454125 7.573254 0.000000 44 H 5.576986 4.162660 9.346195 0.000000 45 H 11.632316 9.326079 2.300794 10.309560 0.000000 46 H 8.412647 7.795524 4.762604 7.312989 4.292191 47 H 13.167652 11.193195 4.724828 11.460946 2.458078 48 H 10.446753 9.977096 6.318507 8.879704 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832798 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785960556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0364125122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2231. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3537 3007. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 -0.000001403 -0.000000981 2 9 0.000000003 -0.000000991 -0.000000410 3 9 -0.000000023 0.000000735 -0.000000373 4 8 -0.000000040 0.000000645 0.000000174 5 7 -0.000000106 -0.000000385 0.000001355 6 7 -0.000000036 -0.000000133 -0.000000584 7 7 0.000000070 0.000000218 0.000001537 8 7 0.000000071 -0.000000472 0.000002143 9 7 -0.000000029 0.000000893 0.000000512 10 6 -0.000000002 0.000000032 -0.000000015 11 6 -0.000000021 -0.000000132 -0.000000821 12 6 0.000000044 -0.000000593 0.000000551 13 6 -0.000000015 0.000000242 -0.000000210 14 6 -0.000000006 0.000000461 -0.000001341 15 6 -0.000000009 -0.000000562 -0.000000639 16 6 -0.000000014 -0.000000277 -0.000000362 17 6 0.000000041 0.000000951 0.000000045 18 6 0.000000005 -0.000000636 -0.000000531 19 6 0.000000048 -0.000000147 -0.000000379 20 6 -0.000000053 0.000001129 -0.000000125 21 6 0.000000006 -0.000000730 0.000001412 22 6 0.000000008 -0.000001310 -0.000000587 23 6 -0.000000007 0.000000565 -0.000000299 24 6 0.000000079 -0.000000276 -0.000000285 25 6 -0.000000110 0.000000300 0.000002042 26 6 0.000000079 -0.000000647 -0.000000378 27 6 -0.000000003 0.000000444 -0.000000085 28 6 -0.000000035 -0.000000356 -0.000000205 29 6 0.000000059 0.000000705 0.000000234 30 6 0.000000013 0.000000354 0.000000068 31 6 -0.000000073 0.000000639 0.000000357 32 1 0.000000053 -0.000000584 -0.000001039 33 1 0.000000004 -0.000000602 0.000000649 34 1 0.000000023 -0.000001057 0.000000275 35 1 -0.000000021 0.000000903 -0.000001125 36 1 -0.000000005 0.000000720 -0.000001402 37 1 -0.000000005 0.000000295 -0.000001874 38 1 -0.000000031 0.000000759 0.000000673 39 1 -0.000000015 0.000001395 0.000000085 40 1 0.000000016 -0.000000578 -0.000000552 41 1 -0.000000045 0.000001691 -0.000000064 42 1 0.000000050 -0.000001199 0.000001187 43 1 0.000000052 -0.000001761 -0.000000703 44 1 -0.000000012 0.000000657 0.000002471 45 1 0.000000018 -0.000001205 -0.000000637 46 1 -0.000000037 0.000000712 0.000000052 47 1 0.000000012 -0.000000666 -0.000000255 48 1 -0.000000041 0.000001256 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002471 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000035 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 85 88 175 DE= 7.73D-12 DEPred=-4.69D-11 R=-1.65D-01 Trust test=-1.65D-01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00237 0.00324 0.00404 0.00466 0.00549 Eigenvalues --- 0.00620 0.01106 0.01256 0.01531 0.01651 Eigenvalues --- 0.01765 0.01839 0.01947 0.01992 0.02102 Eigenvalues --- 0.02150 0.02162 0.02177 0.02181 0.02192 Eigenvalues --- 0.02211 0.02217 0.02236 0.02246 0.02275 Eigenvalues --- 0.02284 0.02288 0.02357 0.02411 0.02500 Eigenvalues --- 0.02526 0.03001 0.03293 0.03891 0.04748 Eigenvalues --- 0.04913 0.05109 0.05354 0.05599 0.05686 Eigenvalues --- 0.05720 0.05969 0.06493 0.06870 0.07938 Eigenvalues --- 0.08188 0.08289 0.08908 0.09247 0.12231 Eigenvalues --- 0.13507 0.14315 0.15277 0.15648 0.15713 Eigenvalues --- 0.15917 0.15968 0.15987 0.15991 0.16004 Eigenvalues --- 0.16023 0.16039 0.16119 0.16553 0.16886 Eigenvalues --- 0.17608 0.19259 0.20769 0.21340 0.21926 Eigenvalues --- 0.22460 0.22734 0.22862 0.23502 0.23845 Eigenvalues --- 0.24178 0.24260 0.24548 0.24885 0.25314 Eigenvalues --- 0.25547 0.25893 0.26460 0.27032 0.27198 Eigenvalues --- 0.28321 0.29361 0.29881 0.31389 0.31403 Eigenvalues --- 0.32565 0.33131 0.33626 0.34029 0.34399 Eigenvalues --- 0.34544 0.34613 0.34842 0.34867 0.35281 Eigenvalues --- 0.35414 0.35488 0.35534 0.35609 0.35646 Eigenvalues --- 0.35740 0.35775 0.36054 0.36394 0.36630 Eigenvalues --- 0.37587 0.38736 0.41830 0.42075 0.42793 Eigenvalues --- 0.43062 0.43821 0.44276 0.45981 0.46296 Eigenvalues --- 0.46775 0.47104 0.47533 0.47808 0.48055 Eigenvalues --- 0.48540 0.49515 0.49859 0.50898 0.51597 Eigenvalues --- 0.52717 0.53589 0.55155 0.56319 0.61152 Eigenvalues --- 0.63041 0.64924 1.27779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.26781459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37484808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 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2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 -0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 0.00000 0.00000 -0.00000 -0.00000 2.09483 A82 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D2 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 -0.00000 0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.82729 0.00000 0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74197 -0.00000 0.00000 -0.00000 -0.00000 -0.74198 D7 1.37386 -0.00000 0.00000 -0.00001 -0.00001 1.37385 D8 3.03543 0.00000 0.00000 -0.00000 -0.00000 3.03543 D9 0.01182 0.00000 0.00000 -0.00000 -0.00000 0.01182 D10 -1.03352 -0.00000 0.00000 0.00000 0.00000 -1.03352 D11 1.04953 0.00000 0.00000 0.00000 0.00000 1.04953 D12 3.11568 -0.00000 0.00000 0.00000 0.00000 3.11568 D13 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 D14 -2.23755 0.00000 0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17140 -0.00000 0.00000 -0.00000 -0.00000 -0.17140 D16 -0.01814 -0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02637 -0.00000 0.00000 0.00000 0.00000 -3.02636 D19 0.11947 -0.00000 0.00000 0.00000 0.00000 0.11947 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D22 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D23 -3.12672 -0.00000 0.00000 -0.00000 -0.00000 -3.12672 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 0.00000 0.00000 0.00000 0.00000 0.01559 D27 -3.13047 0.00000 0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00833 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90220 0.00000 0.00000 -0.00001 -0.00001 -0.90221 D31 1.26400 0.00000 0.00000 -0.00001 -0.00001 1.26400 D32 -2.97265 -0.00000 0.00000 -0.00001 -0.00001 -2.97266 D33 -2.97259 -0.00000 0.00000 -0.00001 -0.00001 -2.97260 D34 -0.80639 -0.00000 0.00000 -0.00001 -0.00001 -0.80640 D35 1.24014 -0.00000 0.00000 -0.00001 -0.00001 1.24013 D36 1.19359 -0.00000 0.00000 -0.00001 -0.00001 1.19358 D37 -2.92340 -0.00000 0.00000 -0.00001 -0.00001 -2.92340 D38 -0.87686 -0.00000 0.00000 -0.00001 -0.00001 -0.87687 D39 1.23723 0.00000 0.00000 0.00000 0.00000 1.23723 D40 -0.84653 -0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 0.00000 0.00000 0.00000 0.00000 1.20763 D44 -0.89840 0.00000 0.00000 0.00000 0.00000 -0.89840 D45 -0.88317 0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96694 0.00000 0.00000 0.00000 0.00000 -2.96693 D47 1.21022 0.00000 0.00000 0.00000 0.00000 1.21022 D48 -3.05756 -0.00000 0.00000 -0.00000 -0.00000 -3.05756 D49 0.08104 -0.00000 0.00000 -0.00000 -0.00000 0.08103 D50 1.16396 -0.00000 0.00000 -0.00000 -0.00000 1.16396 D51 -1.98063 -0.00000 0.00000 -0.00000 -0.00000 -1.98063 D52 -0.95431 0.00000 0.00000 -0.00000 -0.00000 -0.95431 D53 2.18428 0.00000 0.00000 -0.00000 -0.00000 2.18428 D54 1.11753 0.00000 0.00000 0.00000 0.00000 1.11753 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07386 0.00000 0.00000 0.00000 0.00000 -3.07386 D57 -1.06752 -0.00000 0.00000 -0.00000 -0.00000 -1.06752 D58 3.11445 0.00000 0.00000 -0.00000 -0.00000 3.11445 D59 1.02428 0.00000 0.00000 -0.00000 -0.00000 1.02428 D60 -3.12309 -0.00000 0.00000 0.00000 0.00000 -3.12309 D61 1.05889 -0.00000 0.00000 0.00000 0.00000 1.05889 D62 -1.03129 -0.00000 0.00000 0.00000 0.00000 -1.03129 D63 1.92799 -0.00000 0.00000 -0.00002 -0.00002 1.92797 D64 -1.21765 -0.00000 0.00000 -0.00002 -0.00002 -1.21766 D65 -2.17881 -0.00000 0.00000 -0.00002 -0.00002 -2.17883 D66 0.95874 -0.00000 0.00000 -0.00002 -0.00002 0.95872 D67 -0.10687 -0.00000 0.00000 -0.00002 -0.00002 -0.10689 D68 3.03068 -0.00000 0.00000 -0.00002 -0.00002 3.03066 D69 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D70 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D71 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D74 0.01367 -0.00000 0.00000 -0.00000 -0.00000 0.01367 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D77 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D78 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12280 0.00000 0.00000 -0.00000 -0.00000 -3.12280 D87 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93452 -0.00000 0.00000 -0.00002 -0.00002 -2.93453 D90 0.20896 -0.00000 0.00000 -0.00002 -0.00002 0.20894 D91 0.22283 -0.00000 0.00000 -0.00002 -0.00002 0.22281 D92 -2.91688 -0.00000 0.00000 -0.00002 -0.00002 -2.91690 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 0.00000 -0.00000 -0.00000 0.02638 D103 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D104 -3.11709 -0.00000 0.00000 -0.00000 -0.00000 -3.11710 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.855333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719692 2.594770 2 9 0 -3.548509 -0.954849 1.778523 3 9 0 -6.994527 -0.945078 -1.383012 4 8 0 -0.814691 0.222597 -1.278019 5 7 0 -2.097960 2.014387 0.698589 6 7 0 1.549814 -1.063088 0.252816 7 7 0 -1.832692 2.723076 -0.422903 8 7 0 -3.638147 3.568440 0.633402 9 7 0 8.612157 1.019669 -1.665191 10 6 0 -1.509664 -0.228782 -0.144022 11 6 0 -0.881542 -1.592045 0.276929 12 6 0 -1.347341 0.810985 0.992401 13 6 0 -2.997372 -0.431836 -0.467395 14 6 0 -0.813226 -2.562897 -0.906238 15 6 0 0.483073 -1.423728 0.893567 16 6 0 -3.942580 -0.781208 0.494752 17 6 0 -3.470302 -0.266413 -1.769012 18 6 0 2.649744 -0.992351 1.080794 19 6 0 -5.287165 -0.959100 0.221172 20 6 0 -4.810812 -0.435677 -2.096713 21 6 0 -3.181667 2.524957 1.303417 22 6 0 2.404308 -1.311071 2.387671 23 6 0 -5.698473 -0.778911 -1.090286 24 6 0 3.943162 -0.575761 0.505414 25 6 0 -2.782867 3.642505 -0.414570 26 6 0 5.141585 -0.713967 1.215398 27 6 0 3.975167 -0.026249 -0.781541 28 6 0 6.343825 -0.303490 0.662325 29 6 0 5.172806 0.385619 -1.344643 30 6 0 6.363291 0.250371 -0.622611 31 6 0 7.607161 0.675810 -1.200145 32 1 0 -1.539508 -2.010870 1.044094 33 1 0 -0.290332 1.069782 1.080950 34 1 0 -1.705027 0.422719 1.945140 35 1 0 -0.146065 -2.170479 -1.674227 36 1 0 -1.805646 -2.709199 -1.339309 37 1 0 -0.434467 -3.531937 -0.572746 38 1 0 -0.993026 1.173791 -1.371697 39 1 0 -2.753558 -0.004774 -2.537702 40 1 0 -5.985371 -1.226431 1.003844 41 1 0 -5.166825 -0.304931 -3.111219 42 1 0 -3.589802 2.111631 2.214399 43 1 0 3.087509 -1.316020 3.223792 44 1 0 -2.853495 4.391701 -1.189551 45 1 0 5.144377 -1.157892 2.205014 46 1 0 3.046704 0.073316 -1.331482 47 1 0 7.268800 -0.414892 1.216617 48 1 0 5.191316 0.813080 -2.340784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606250 4.266449 6.290061 0.000000 5 N 5.064251 3.476595 6.088339 2.960450 0.000000 6 N 2.560556 5.322818 8.700323 3.096340 4.793309 7 N 5.959198 4.617081 6.404819 2.831951 1.352905 8 N 7.145795 4.666849 5.975203 4.777038 2.188951 9 N 9.352721 12.792173 15.732401 9.468405 11.012880 10 C 3.850640 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367304 2.390661 3.829337 12 C 3.656293 2.929385 6.373151 2.405145 1.448424 13 C 5.007411 2.370958 4.132677 2.418572 2.855252 14 C 3.925562 4.156384 6.407272 2.810196 5.017722 15 C 1.747182 4.154112 7.831119 3.018338 4.303532 16 C 5.225520 1.354072 3.587092 3.732832 3.355522 17 C 6.241874 3.614563 3.609674 2.744536 3.629659 18 C 2.536185 6.237513 9.954121 4.363760 5.632694 19 C 6.530949 2.334156 2.342795 4.862819 4.386409 20 C 7.387511 4.108576 2.353183 4.131897 4.601749 21 C 5.927765 3.531197 5.813428 4.191330 1.341984 22 C 1.717087 5.994496 10.133612 5.113841 5.846545 23 C 7.486022 3.589340 1.339051 4.988947 4.895536 24 C 3.984184 7.608524 11.105655 5.143458 6.575814 25 C 7.091305 5.150876 6.302529 4.039187 2.087819 26 C 4.712210 8.711651 12.413314 6.524684 7.753839 27 C 4.967134 8.001370 11.024528 4.821945 6.575549 28 C 6.085795 9.976394 13.509503 7.435458 8.754290 29 C 6.286279 9.360147 12.239944 5.990086 7.726042 30 C 6.763712 10.269459 13.432744 7.207895 8.743574 31 C 8.195602 11.661067 14.692515 8.434397 9.979296 32 H 2.780063 2.385509 6.064981 3.302415 4.078473 33 H 3.339758 3.898905 7.421389 2.560744 2.075090 34 H 3.322115 2.307353 6.397364 3.349850 2.059537 35 H 4.385146 4.997585 6.963322 2.516119 5.191652 36 H 4.794232 3.979471 5.480741 3.095348 5.152741 37 H 3.836543 4.676228 7.098082 3.839076 5.928340 38 H 5.209737 4.580992 6.364570 0.972290 2.492702 39 H 6.446266 4.490478 4.494808 2.323297 3.870452 40 H 6.937743 2.571416 2.606653 5.834597 5.070310 41 H 8.340400 5.191427 2.595570 4.751840 5.414037 42 H 5.801112 3.097579 5.820394 4.844241 2.129021 43 H 2.454607 6.801175 11.090883 6.153113 6.660131 44 H 8.040615 6.154519 6.757721 4.641764 3.128502 45 H 4.447791 8.705710 12.659867 7.039017 8.048858 46 H 4.889547 7.363836 10.092874 3.864649 5.861443 47 H 6.789964 10.845342 14.507986 8.483656 9.690507 48 H 7.106668 9.822362 12.349220 6.127826 7.988396 6 7 8 9 10 6 N 0.000000 7 N 5.121814 0.000000 8 N 6.964971 2.256122 0.000000 9 N 7.608766 10.655503 12.722017 0.000000 10 C 3.195927 2.982547 4.421959 10.311345 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558918 12 C 3.528830 2.427910 3.602809 10.310089 1.548845 13 C 4.646943 3.363321 4.198160 11.761069 1.535929 14 C 3.029322 5.405038 6.924157 10.111807 2.552272 15 C 1.295592 4.928677 6.478726 8.865632 2.544698 16 C 5.504942 4.192103 4.362492 12.865844 2.575323 17 C 5.470287 3.664809 4.528340 12.151156 2.546784 18 C 1.378549 6.013130 7.780651 6.865787 4.402713 19 C 6.837843 5.089857 4.836094 14.165629 3.864744 20 C 6.809662 4.652802 4.986143 13.508529 3.841014 21 C 6.030319 2.199810 1.321419 12.254502 3.531820 22 C 2.312847 6.490442 7.962308 7.771450 4.785394 23 C 7.377150 5.258667 5.110332 14.434664 4.329455 24 C 2.455485 6.715995 8.641008 5.390403 5.502314 25 C 6.431184 1.322215 1.354708 11.759673 4.084251 26 C 3.734872 7.945932 9.785776 4.831993 6.806066 27 C 2.833243 6.435732 8.537353 4.834921 5.525470 28 C 4.871060 8.785969 10.706654 3.509047 7.895129 29 C 4.216242 7.442467 9.574754 3.511966 6.817212 30 C 5.065679 8.563194 10.612064 2.595417 7.902028 31 C 6.467326 9.690522 11.755260 1.159536 9.222265 32 H 3.326909 4.964704 5.975086 10.935296 2.142043 33 H 2.936167 2.715480 4.201364 9.316550 2.161850 34 H 3.957976 3.303872 3.918312 10.946923 2.197092 35 H 2.795678 5.325167 7.103166 9.321136 2.823317 36 H 4.062469 5.509097 6.830695 11.069836 2.769258 37 H 3.273246 6.411137 7.882494 10.185871 3.500098 38 H 3.756156 2.001383 4.092851 9.610902 1.934247 39 H 5.236987 3.572330 4.858627 11.445097 2.706873 40 H 7.574281 5.905841 5.351399 15.008549 4.727035 41 H 7.550150 5.245218 5.600182 13.917827 4.710083 42 H 6.351559 3.227485 2.150390 12.850346 3.920033 43 H 3.354874 7.336284 8.706464 7.738174 5.801573 44 H 7.157113 2.100975 2.148626 11.960686 4.924213 45 H 4.091571 8.405198 10.096579 5.634337 7.117407 46 H 2.458066 5.626300 7.795120 5.655193 4.718242 47 H 5.835740 9.765860 11.626201 3.488178 8.885234 48 H 4.848433 7.527486 9.715822 3.493030 7.128420 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082937 0.000000 15 C 1.506901 2.890351 3.866467 2.493471 0.000000 16 C 3.174092 3.085126 1.393272 3.863942 4.489799 17 C 3.555960 3.645977 1.394717 3.616388 4.904883 18 C 3.670942 4.385945 5.882260 4.290347 2.217115 19 C 4.451207 4.387506 2.448527 4.884603 5.827834 20 C 4.733976 4.805458 2.437880 4.682199 6.159809 21 C 4.826382 2.529661 3.451429 6.031447 5.402816 22 C 3.915481 4.530427 6.172730 4.771733 2.436427 23 C 5.072799 5.079144 2.793636 5.204048 6.524031 24 C 4.935869 5.490868 7.009856 5.344595 3.583563 25 C 5.611927 3.472436 4.080325 6.529030 6.168007 26 C 6.158718 6.669435 8.315889 6.586324 4.723247 27 C 5.211497 5.672470 6.991387 5.420226 4.117482 28 C 7.349478 7.778498 9.410138 7.667378 5.971333 29 C 6.572350 6.939382 8.257700 6.687191 5.502446 30 C 7.529361 7.897873 9.386773 7.713451 6.299077 31 C 8.909713 9.220012 10.687372 9.026545 7.716496 32 H 1.094018 2.828863 2.627416 2.153140 2.111452 33 H 2.842764 1.091827 3.461257 4.173571 2.617415 34 H 2.742322 1.089220 2.867183 4.223691 3.050075 35 H 2.163913 4.176493 3.550954 1.090368 2.747184 36 H 2.171227 4.247188 2.714191 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726994 38 H 3.221839 2.417877 2.722720 3.769857 3.749320 39 H 3.734438 3.886456 2.127910 3.601466 4.925731 40 H 5.168283 5.065819 3.424042 5.673239 6.472392 41 H 5.612473 5.716067 3.422344 5.377190 7.015082 42 H 4.980530 2.865937 3.743289 6.268889 5.552628 43 H 4.951117 5.401032 7.171640 5.816149 3.496374 44 H 6.468723 4.455439 4.879418 7.253233 7.020775 45 H 6.341743 6.891249 8.599826 6.866365 4.849569 46 H 4.559773 5.025158 6.126392 4.693561 3.710012 47 H 8.288352 8.705798 10.403387 8.627838 6.867910 48 H 7.036807 7.339221 8.491997 7.036311 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621689 6.789943 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161115 6.813690 4.212247 4.793782 22 C 6.644312 7.271888 1.367388 7.998522 8.540139 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888425 7.760679 1.475648 9.242655 9.133605 25 C 4.662728 4.193652 7.295976 5.277352 4.855279 26 C 9.112953 9.125327 2.510954 10.478903 10.492747 27 C 8.055409 7.514505 2.481610 9.363036 8.893298 28 C 10.298855 10.110878 3.780989 11.657803 11.491549 29 C 9.372040 8.678050 3.761301 10.661662 10.045535 30 C 10.417468 9.913670 4.270407 11.743420 11.291777 31 C 11.764017 11.132006 5.706262 13.075042 12.499812 32 H 2.754742 3.832057 4.311445 3.978487 4.800764 33 H 4.136268 4.474362 3.591161 5.461129 5.727015 34 H 2.925698 4.169654 4.659779 4.208705 5.169073 35 H 4.587818 3.832101 4.098130 5.611674 4.994787 36 H 3.412832 2.987127 5.353033 4.197490 3.843643 37 H 4.583985 4.616383 4.323892 5.549638 5.573302 38 H 4.000691 2.892912 4.896596 5.052335 4.206130 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383808 4.640790 7.060573 4.035268 5.154156 43 H 7.560148 8.308709 2.211072 8.903835 9.563799 44 H 5.548150 4.734370 8.026712 6.045160 5.287496 45 H 9.254171 9.528920 2.741254 10.620368 10.868866 46 H 7.274300 6.540506 2.666889 8.539906 7.911082 47 H 11.240565 11.147391 4.656993 12.607114 12.525798 48 H 9.695880 8.747334 4.628862 10.931734 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793711 8.833710 0.000000 24 C 7.811175 2.540008 9.774898 0.000000 25 C 2.087925 7.700471 5.339125 7.992472 0.000000 26 C 8.931680 3.037012 11.082745 1.399785 9.188721 27 C 7.878831 3.763279 9.707787 1.399728 7.698406 28 C 9.957214 4.417220 12.178448 2.421144 10.001354 29 C 9.021431 4.947070 10.936431 2.420534 8.646681 30 C 9.999478 5.212816 12.114631 2.794989 9.757155 31 C 11.228801 6.624938 13.385371 4.230869 10.833794 32 H 4.830908 4.224761 4.834283 5.692924 5.969447 33 H 3.244511 3.825841 6.113912 4.578375 3.881780 34 H 2.647958 4.482019 5.158036 5.913697 4.134851 35 H 6.334695 4.872576 5.753840 4.900585 6.506169 36 H 6.022776 5.793863 4.352256 6.403385 6.492630 37 H 6.910359 4.664221 5.962949 5.391200 7.550670 38 H 3.711069 5.643516 5.102300 5.563311 3.195962 39 H 4.619200 7.250469 3.371472 7.377848 4.220331 40 H 4.692911 8.503461 2.160548 9.962307 5.997871 41 H 5.606971 9.411278 2.142773 9.805367 5.342042 42 H 1.080417 6.904655 4.870592 8.178523 3.147410 43 H 7.598916 1.079762 9.802715 2.944436 8.502115 44 H 3.131663 8.541816 5.902455 8.587382 1.080221 45 H 9.148731 2.750420 11.338872 2.161119 9.630537 46 H 7.193459 4.020111 8.789914 2.144556 6.896647 47 H 10.856450 5.083088 13.175904 3.404638 10.961717 48 H 9.290725 5.885382 11.076357 3.404059 8.677761 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718877 4.781698 6.787721 6.016432 6.916954 34 H 6.978587 6.316721 8.182726 7.624214 8.468814 35 H 6.199242 4.730662 7.145893 5.910385 7.024110 36 H 7.666257 6.397431 8.729710 7.633919 8.718041 37 H 6.498520 5.637226 7.608778 6.883646 7.779322 38 H 6.920271 5.145029 7.755578 6.216063 7.451794 39 H 8.770519 6.954158 9.648408 8.025151 9.319314 40 H 11.140759 10.190209 12.368408 11.516033 12.542558 41 H 11.187056 9.438277 12.113409 10.512165 11.808687 42 H 9.231420 8.412785 10.340149 9.614010 10.515559 43 H 2.935190 4.300481 4.264965 5.302324 5.289532 44 H 9.786364 8.143426 10.491184 8.971859 10.120335 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229763 3.324488 0.000000 34 H 9.832279 2.600315 1.779572 0.000000 35 H 8.272764 3.058827 4.255715 4.717505 0.000000 36 H 10.003928 2.497819 4.736511 4.539453 1.776682 37 H 9.097611 2.479704 4.891963 4.857301 1.774825 38 H 8.616300 4.034446 2.553445 3.474545 3.463092 39 H 10.468847 4.281075 4.507417 4.623639 3.497841 40 H 13.900828 4.514716 6.141011 4.682635 6.493134 41 H 12.953330 5.773585 6.576040 6.170922 5.545561 42 H 11.793755 4.750615 3.640970 2.545054 6.731805 43 H 6.630676 5.161703 4.657642 5.256098 5.930994 44 H 11.101048 6.907145 4.770757 5.186336 7.115286 45 H 4.585070 6.837370 5.980143 7.034217 6.637968 46 H 4.601957 5.569608 4.236577 5.782498 3.917380 47 H 2.672986 8.953390 7.704747 9.042229 8.149802 48 H 2.675109 8.045874 6.467041 8.129027 6.150899 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805641 0.000000 39 H 3.106220 4.656191 2.418275 0.000000 40 H 5.015882 6.213979 6.027252 4.947688 0.000000 41 H 4.496409 6.265192 4.757431 2.498574 4.295687 42 H 6.249197 7.040893 4.525801 5.268865 4.283323 43 H 6.834164 5.632788 6.630871 8.308565 9.340949 44 H 7.179359 8.307598 3.721487 4.599619 6.795810 45 H 7.954345 6.668998 7.476452 9.284418 11.194588 46 H 5.593545 5.068735 4.187133 5.924872 9.419208 47 H 9.702688 8.500476 8.802332 10.710311 13.280697 48 H 7.897270 7.324928 6.270194 7.989286 11.843330 41 42 43 44 45 41 H 0.000000 42 H 6.057142 0.000000 43 H 10.454123 7.573252 0.000000 44 H 5.576975 4.162660 9.346186 0.000000 45 H 11.632315 9.326080 2.300787 10.309559 0.000000 46 H 8.412645 7.795589 4.762608 7.313067 4.292191 47 H 13.167650 11.193217 4.724826 11.460969 2.458078 48 H 10.446750 9.977172 6.318511 8.879800 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832803 0.0629478 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778155333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356319956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3437 2639. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 -0.000001492 -0.000000646 2 9 0.000000060 -0.000000978 -0.000000433 3 9 0.000000016 0.000000739 -0.000000365 4 8 -0.000000052 0.000000706 0.000000186 5 7 0.000000374 -0.000000391 0.000000748 6 7 0.000000204 -0.000000100 -0.000000527 7 7 -0.000000334 0.000000164 0.000001691 8 7 -0.000000202 0.000000034 0.000001898 9 7 0.000000031 0.000000991 0.000000483 10 6 0.000000132 0.000000128 -0.000000156 11 6 0.000000027 -0.000000259 -0.000000790 12 6 -0.000000061 -0.000000461 0.000000535 13 6 0.000000039 0.000000225 -0.000000024 14 6 -0.000000002 0.000000526 -0.000001320 15 6 0.000000078 -0.000000397 -0.000000895 16 6 0.000000037 -0.000000291 -0.000000179 17 6 -0.000000185 0.000000931 -0.000000291 18 6 -0.000000014 -0.000000530 -0.000000514 19 6 -0.000000105 -0.000000129 -0.000000450 20 6 0.000000069 0.000001157 -0.000000116 21 6 0.000000044 -0.000000807 0.000001600 22 6 0.000000084 -0.000001374 -0.000000932 23 6 -0.000000048 0.000000605 -0.000000338 24 6 -0.000000169 -0.000000270 -0.000000344 25 6 0.000000293 -0.000000025 0.000002119 26 6 -0.000000158 -0.000000802 -0.000000429 27 6 -0.000000059 0.000000381 0.000000171 28 6 0.000000134 -0.000000431 -0.000000096 29 6 -0.000000256 0.000000824 0.000000142 30 6 -0.000000010 0.000000331 0.000000193 31 6 0.000000083 0.000000641 0.000000299 32 1 -0.000000087 -0.000000572 -0.000001006 33 1 -0.000000007 -0.000000623 0.000000644 34 1 0.000000020 -0.000001159 0.000000407 35 1 0.000000001 0.000000911 -0.000001150 36 1 -0.000000021 0.000000725 -0.000001394 37 1 0.000000004 0.000000309 -0.000001859 38 1 0.000000037 0.000000690 0.000000769 39 1 -0.000000056 0.000001297 0.000000092 40 1 0.000000005 -0.000000549 -0.000000501 41 1 -0.000000017 0.000001659 -0.000000007 42 1 -0.000000043 -0.000001293 0.000001413 43 1 -0.000000001 -0.000001800 -0.000000710 44 1 -0.000000052 0.000000607 0.000002546 45 1 0.000000067 -0.000001256 -0.000000718 46 1 0.000000049 0.000000762 0.000000100 47 1 0.000000047 -0.000000714 -0.000000283 48 1 -0.000000017 0.000001361 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000125 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 83 85 88 176 DE= 5.91D-12 DEPred=-7.86D-12 R=-7.53D-01 Trust test=-7.53D-01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00228 0.00302 0.00351 0.00439 0.00537 Eigenvalues --- 0.00648 0.01109 0.01273 0.01530 0.01644 Eigenvalues --- 0.01791 0.01839 0.01948 0.01994 0.02102 Eigenvalues --- 0.02150 0.02160 0.02178 0.02181 0.02191 Eigenvalues --- 0.02211 0.02215 0.02238 0.02245 0.02276 Eigenvalues --- 0.02283 0.02288 0.02358 0.02402 0.02503 Eigenvalues --- 0.02525 0.02997 0.03285 0.03888 0.04726 Eigenvalues --- 0.04914 0.05096 0.05335 0.05599 0.05685 Eigenvalues --- 0.05707 0.05973 0.06502 0.06815 0.07865 Eigenvalues --- 0.08241 0.08347 0.08798 0.09244 0.12253 Eigenvalues --- 0.13499 0.14447 0.15279 0.15641 0.15718 Eigenvalues --- 0.15916 0.15968 0.15988 0.15990 0.16004 Eigenvalues --- 0.16024 0.16038 0.16120 0.16598 0.16884 Eigenvalues --- 0.17620 0.19286 0.20836 0.21297 0.21926 Eigenvalues --- 0.22461 0.22729 0.22883 0.23543 0.23869 Eigenvalues --- 0.24170 0.24258 0.24559 0.24884 0.25344 Eigenvalues --- 0.25546 0.25895 0.26455 0.27048 0.27219 Eigenvalues --- 0.28324 0.29374 0.29861 0.31382 0.31403 Eigenvalues --- 0.32567 0.33114 0.33521 0.34037 0.34405 Eigenvalues --- 0.34546 0.34610 0.34843 0.34858 0.35298 Eigenvalues --- 0.35419 0.35488 0.35531 0.35620 0.35646 Eigenvalues --- 0.35764 0.35774 0.36047 0.36394 0.36661 Eigenvalues --- 0.37679 0.38789 0.41822 0.42013 0.42872 Eigenvalues --- 0.43091 0.43854 0.44297 0.46028 0.46298 Eigenvalues --- 0.46773 0.47124 0.47535 0.47818 0.48087 Eigenvalues --- 0.48530 0.49598 0.49911 0.51090 0.51743 Eigenvalues --- 0.52871 0.53640 0.55134 0.56387 0.61112 Eigenvalues --- 0.63490 0.64897 1.27901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.32560474D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17085 0.82915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 -0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 0.00000 -0.00000 1.94292 A16 1.95810 0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 -0.00000 1.93329 A22 1.89782 0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 0.00000 0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 -0.00000 1.89346 A36 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-3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.609016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719717 2.594766 2 9 0 -3.548503 -0.954834 1.778530 3 9 0 -6.994534 -0.945068 -1.382991 4 8 0 -0.814692 0.222579 -1.278030 5 7 0 -2.097943 2.014386 0.698573 6 7 0 1.549810 -1.063093 0.252816 7 7 0 -1.832674 2.723069 -0.422923 8 7 0 -3.638121 3.568448 0.633383 9 7 0 8.612143 1.019714 -1.665173 10 6 0 -1.509662 -0.228790 -0.144028 11 6 0 -0.881546 -1.592054 0.276928 12 6 0 -1.347330 0.810982 0.992389 13 6 0 -2.997373 -0.431839 -0.467393 14 6 0 -0.813233 -2.562911 -0.906235 15 6 0 0.483070 -1.423740 0.893566 16 6 0 -3.942579 -0.781200 0.494760 17 6 0 -3.470307 -0.266424 -1.769010 18 6 0 2.649740 -0.992361 1.080793 19 6 0 -5.287166 -0.959086 0.221186 20 6 0 -4.810820 -0.435683 -2.096704 21 6 0 -3.181646 2.524967 1.303401 22 6 0 2.404306 -1.311093 2.387668 23 6 0 -5.698478 -0.778904 -1.090272 24 6 0 3.943156 -0.575762 0.505416 25 6 0 -2.782844 3.642503 -0.414592 26 6 0 5.141582 -0.713987 1.215392 27 6 0 3.975156 -0.026220 -0.781525 28 6 0 6.343820 -0.303499 0.662322 29 6 0 5.172793 0.385659 -1.344624 30 6 0 6.363281 0.250393 -0.622601 31 6 0 7.607149 0.675844 -1.200131 32 1 0 -1.539513 -2.010874 1.044095 33 1 0 -0.290319 1.069774 1.080934 34 1 0 -1.705015 0.422722 1.945131 35 1 0 -0.146071 -2.170497 -1.674225 36 1 0 -1.805653 -2.709211 -1.339305 37 1 0 -0.434477 -3.531951 -0.572739 38 1 0 -0.993021 1.173774 -1.371711 39 1 0 -2.753565 -0.004794 -2.537705 40 1 0 -5.985370 -1.226408 1.003863 41 1 0 -5.166835 -0.304942 -3.111210 42 1 0 -3.589780 2.111647 2.214386 43 1 0 3.087508 -1.316048 3.223788 44 1 0 -2.853468 4.391696 -1.189576 45 1 0 5.144379 -1.157937 2.204996 46 1 0 3.046691 0.073358 -1.331460 47 1 0 7.268798 -0.414916 1.216607 48 1 0 5.191298 0.813144 -2.340755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606260 4.266449 6.290061 0.000000 5 N 5.064264 3.476593 6.088340 2.960450 0.000000 6 N 2.560557 5.322811 8.700322 3.096338 4.793295 7 N 5.959211 4.617081 6.404823 2.831950 1.352905 8 N 7.145808 4.666848 5.975207 4.777038 2.188951 9 N 9.352720 12.792156 15.732399 9.468396 11.012838 10 C 3.850647 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656305 2.929383 6.373151 2.405145 1.448424 13 C 5.007414 2.370958 4.132677 2.418572 2.855253 14 C 3.925556 4.156390 6.407276 2.810193 5.017722 15 C 1.747183 4.154109 7.831118 3.018341 4.303530 16 C 5.225519 1.354072 3.587092 3.732832 3.355521 17 C 6.241876 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237505 9.954120 4.363762 5.632683 19 C 6.530947 2.334156 2.342795 4.862819 4.386409 20 C 7.387511 4.108576 2.353183 4.131897 4.601751 21 C 5.927777 3.531195 5.813429 4.191330 1.341984 22 C 1.717087 5.994490 10.133610 5.113848 5.846547 23 C 7.486021 3.589340 1.339051 4.988946 4.895538 24 C 3.984184 7.608513 11.105653 5.143457 6.575793 25 C 7.091318 5.150876 6.302535 4.039186 2.087819 26 C 4.712210 8.711643 12.413312 6.524685 7.753828 27 C 4.967133 8.001354 11.024525 4.821936 6.575508 28 C 6.085795 9.976383 13.509501 7.435457 8.754272 29 C 6.286278 9.360129 12.239941 5.990075 7.725995 30 C 6.763712 10.269444 13.432742 7.207888 8.743540 31 C 8.195601 11.661051 14.692513 8.434389 9.979257 32 H 2.780062 2.385510 6.064977 3.302415 4.078474 33 H 3.339773 3.898903 7.421389 2.560745 2.075090 34 H 3.322124 2.307351 6.397364 3.349851 2.059537 35 H 4.385141 4.997590 6.963329 2.516116 5.191650 36 H 4.794227 3.979480 5.480748 3.095344 5.152742 37 H 3.836533 4.676234 7.098086 3.839074 5.928339 38 H 5.209747 4.580992 6.364573 0.972290 2.492701 39 H 6.446269 4.490478 4.494808 2.323297 3.870455 40 H 6.937740 2.571416 2.606653 5.834596 5.070310 41 H 8.340400 5.191427 2.595570 4.751839 5.414040 42 H 5.801123 3.097576 5.820393 4.844240 2.129021 43 H 2.454608 6.801169 11.090880 6.153122 6.660136 44 H 8.040628 6.154519 6.757728 4.641763 3.128502 45 H 4.447791 8.705707 12.659865 7.039021 8.048861 46 H 4.889545 7.363817 10.092871 3.864634 5.861389 47 H 6.789965 10.845334 14.507984 8.483656 9.690495 48 H 7.106667 9.822342 12.349216 6.127811 7.988338 6 7 8 9 10 6 N 0.000000 7 N 5.121800 0.000000 8 N 6.964957 2.256122 0.000000 9 N 7.608766 10.655459 12.721964 0.000000 10 C 3.195921 2.982548 4.421959 10.311333 0.000000 11 C 2.488347 4.473782 5.861447 10.036096 1.558918 12 C 3.528816 2.427909 3.602809 10.310058 1.548845 13 C 4.646940 3.363323 4.198162 11.761060 1.535929 14 C 3.029328 5.405037 6.924159 10.111820 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504937 4.192104 4.362493 12.865832 2.575323 17 C 5.470286 3.664813 4.528343 12.151153 2.546784 18 C 1.378549 6.013121 7.780640 6.865786 4.402710 19 C 6.837840 5.089859 4.836096 14.165620 3.864744 20 C 6.809661 4.652806 4.986147 13.508528 3.841014 21 C 6.030304 2.199810 1.321419 12.254455 3.531820 22 C 2.312847 6.490446 7.962310 7.771449 4.785396 23 C 7.377148 5.258670 5.110336 14.434660 4.329455 24 C 2.455485 6.715974 8.640985 5.390403 5.502308 25 C 6.431170 1.322215 1.354708 11.759622 4.084251 26 C 3.734871 7.945922 9.785764 4.831994 6.806063 27 C 2.833244 6.435688 8.537306 4.834921 5.525457 28 C 4.871059 8.785950 10.706632 3.509047 7.895123 29 C 4.216243 7.442418 9.574699 3.511966 6.817198 30 C 5.065679 8.563158 10.612023 2.595417 7.902018 31 C 6.467326 9.690482 11.755213 1.159536 9.222253 32 H 3.326910 4.964705 5.975088 10.935297 2.142043 33 H 2.936149 2.715479 4.201364 9.316514 2.161850 34 H 3.957962 3.303872 3.918313 10.946892 2.197092 35 H 2.795683 5.325165 7.103166 9.321150 2.823316 36 H 4.062473 5.509097 6.830698 11.069849 2.769257 37 H 3.273254 6.411136 7.882495 10.185892 3.500098 38 H 3.756148 2.001382 4.092850 9.610880 1.934247 39 H 5.236987 3.572335 4.858631 11.445097 2.706872 40 H 7.574277 5.905842 5.351400 15.008538 4.727035 41 H 7.550151 5.245223 5.600187 13.917829 4.710083 42 H 6.351545 3.227485 2.150390 12.850301 3.920033 43 H 3.354874 7.336290 8.706468 7.738172 5.801576 44 H 7.157099 2.100975 2.148626 11.960631 4.924213 45 H 4.091568 8.405202 10.096583 5.634337 7.117407 46 H 2.458069 5.626242 7.795060 5.655193 4.718224 47 H 5.835739 9.765848 11.626187 3.488179 8.885231 48 H 4.848435 7.527422 9.715752 3.493030 7.128402 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863947 4.489797 17 C 3.555959 3.645978 1.394717 3.616389 4.904883 18 C 3.670941 4.385935 5.882257 4.290349 2.217115 19 C 4.451207 4.387505 2.448527 4.884609 5.827832 20 C 4.733975 4.805458 2.437880 4.682201 6.159809 21 C 4.826383 2.529662 3.451430 6.031448 5.402814 22 C 3.915480 4.530428 6.172731 4.771730 2.436427 23 C 5.072798 5.079144 2.793636 5.204052 6.524030 24 C 4.935869 5.490850 7.009851 5.344601 3.583562 25 C 5.611927 3.472436 4.080328 6.529030 6.168006 26 C 6.158716 6.669426 8.315886 6.586323 4.723246 27 C 5.211498 5.672437 6.991378 5.420242 4.117482 28 C 7.349477 7.778483 9.410134 7.667381 5.971332 29 C 6.572351 6.939346 8.257690 6.687208 5.502446 30 C 7.529361 7.897846 9.386766 7.713461 6.299076 31 C 8.909714 9.219983 10.687364 9.026557 7.716496 32 H 1.094018 2.828865 2.627414 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742321 1.089220 2.867183 4.223691 3.050071 35 H 2.163913 4.176490 3.550958 1.090368 2.747184 36 H 2.171227 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769855 3.749321 39 H 3.734436 3.886457 2.127910 3.601464 4.925732 40 H 5.168283 5.065817 3.424042 5.673245 6.472390 41 H 5.612472 5.716068 3.422344 5.377191 7.015082 42 H 4.980531 2.865937 3.743289 6.268890 5.552625 43 H 4.951116 5.401036 7.171640 5.816146 3.496374 44 H 6.468723 4.455439 4.879421 7.253233 7.020774 45 H 6.341740 6.891251 8.599826 6.866357 4.849567 46 H 4.559776 5.025115 6.126381 4.693585 3.710012 47 H 8.288350 8.705788 10.403384 8.627837 6.867909 48 H 7.036809 7.339177 8.491985 7.036334 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621684 6.789944 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161117 6.813678 4.212248 4.793784 22 C 6.644309 7.271890 1.367388 7.998519 8.540139 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888418 7.760679 1.475648 9.242649 9.133605 25 C 4.662730 4.193657 7.295965 5.277355 4.855285 26 C 9.112948 9.125327 2.510953 10.478898 10.492747 27 C 8.055398 7.514502 2.481610 9.363027 8.893296 28 C 10.298849 10.110877 3.780989 11.657797 11.491548 29 C 9.372027 8.678046 3.761301 10.661653 10.045533 30 C 10.417458 9.913667 4.270407 11.743412 11.291776 31 C 11.764006 11.132004 5.706262 13.075033 12.499811 32 H 2.754740 3.832053 4.311445 3.978484 4.800759 33 H 4.136267 4.474363 3.591149 5.461128 5.727016 34 H 2.925696 4.169655 4.659767 4.208704 5.169073 35 H 4.587823 3.832104 4.098133 5.611681 4.994792 36 H 3.412840 2.987127 5.353035 4.197499 3.843645 37 H 4.583990 4.616383 4.323896 5.549643 5.573304 38 H 4.000692 2.892916 4.896593 5.052336 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383806 4.640791 7.060561 4.035266 5.154156 43 H 7.560145 8.308711 2.211072 8.903831 9.563800 44 H 5.548153 4.734376 8.026702 6.045164 5.287504 45 H 9.254169 9.528920 2.741253 10.620366 10.868866 46 H 7.274286 6.540501 2.666888 8.539896 7.911080 47 H 11.240560 11.147391 4.656993 12.607110 12.525798 48 H 9.695865 8.747329 4.628862 10.931723 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862496 0.000000 23 C 4.793712 8.833708 0.000000 24 C 7.811152 2.540008 9.774896 0.000000 25 C 2.087925 7.700474 5.339130 7.992449 0.000000 26 C 8.931668 3.037013 11.082743 1.399785 9.188710 27 C 7.878787 3.763277 9.707783 1.399728 7.698359 28 C 9.957193 4.417220 12.178446 2.421144 10.001333 29 C 9.021381 4.947069 10.936427 2.420534 8.646626 30 C 9.999440 5.212815 12.114627 2.794989 9.757114 31 C 11.228758 6.624937 13.385367 4.230869 10.833747 32 H 4.830910 4.224760 4.834279 5.692924 5.969448 33 H 3.244511 3.825845 6.113912 4.578353 3.881780 34 H 2.647959 4.482017 5.158035 5.913678 4.134851 35 H 6.334695 4.872574 5.753847 4.900591 6.506168 36 H 6.022779 5.793861 4.352262 6.403390 6.492632 37 H 6.910361 4.664216 5.962953 5.391210 7.550670 38 H 3.711068 5.643521 5.102302 5.563301 3.195961 39 H 4.619203 7.250473 3.371472 7.377849 4.220337 40 H 4.692910 8.503456 2.160548 9.962300 5.997874 41 H 5.606973 9.411280 2.142773 9.805369 5.342049 42 H 1.080417 6.904655 4.870591 8.178501 3.147410 43 H 7.598919 1.079762 9.802713 2.944435 8.502121 44 H 3.131663 8.541819 5.902461 8.587359 1.080221 45 H 9.148734 2.750422 11.338871 2.161119 9.630541 46 H 7.193403 4.020109 8.789909 2.144556 6.896587 47 H 10.856436 5.083089 13.175903 3.404638 10.961704 48 H 9.290663 5.885380 11.076351 3.404059 8.677691 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138674 8.075137 7.516941 8.387214 33 H 5.718867 4.781656 6.787703 6.016389 6.916922 34 H 6.978576 6.316688 8.182710 7.624179 8.468787 35 H 6.199241 4.730682 7.145896 5.910405 7.024122 36 H 7.666256 6.397446 8.729713 7.633935 8.718051 37 H 6.498520 5.637251 7.608784 6.883672 7.779339 38 H 6.920267 5.145006 7.755570 6.216037 7.451776 39 H 8.770521 6.954158 9.648410 8.025151 9.319314 40 H 11.140754 10.190199 12.368401 11.516022 12.542548 41 H 11.187058 9.438279 12.113411 10.512167 11.808690 42 H 9.231408 8.412742 10.340128 9.613963 10.515522 43 H 2.935192 4.300478 4.264965 5.302320 5.289530 44 H 9.786353 8.143378 10.491163 8.971803 10.120293 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229728 3.324490 0.000000 34 H 9.832250 2.600317 1.779572 0.000000 35 H 8.272777 3.058828 4.255710 4.717503 0.000000 36 H 10.003939 2.497819 4.736509 4.539455 1.776682 37 H 9.097631 2.479704 4.891961 4.857301 1.774825 38 H 8.616280 4.034446 2.553443 3.474544 3.463090 39 H 10.468847 4.281071 4.507418 4.623640 3.497841 40 H 13.900817 4.514714 6.141010 4.682634 6.493141 41 H 12.953333 5.773580 6.576041 6.170922 5.545565 42 H 11.793714 4.750617 3.640970 2.545055 6.731805 43 H 6.630674 5.161703 4.657648 5.256098 5.930991 44 H 11.100999 6.907146 4.770756 5.186336 7.115284 45 H 4.585071 6.837369 5.980146 7.034217 6.637959 46 H 4.601957 5.569610 4.236522 5.782457 3.917410 47 H 2.672986 8.953390 7.704736 9.042218 8.149801 48 H 2.675109 8.045876 6.466989 8.128985 6.150926 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805639 0.000000 39 H 3.106215 4.656189 2.418280 0.000000 40 H 5.015892 6.213985 6.027254 4.947688 0.000000 41 H 4.496409 6.265192 4.757435 2.498574 4.295687 42 H 6.249201 7.040895 4.525800 5.268866 4.283320 43 H 6.834161 5.632782 6.630878 8.308569 9.340943 44 H 7.179360 8.307598 3.721486 4.599626 6.795813 45 H 7.954337 6.668987 7.476455 9.284420 11.194584 46 H 5.593567 5.068771 4.187099 5.924871 9.419196 47 H 9.702687 8.500477 8.802327 10.710313 13.280691 48 H 7.897292 7.324963 6.270160 7.989284 11.843318 41 42 43 44 45 41 H 0.000000 42 H 6.057143 0.000000 43 H 10.454125 7.573254 0.000000 44 H 5.576984 4.162660 9.346193 0.000000 45 H 11.632316 9.326082 2.300794 10.309564 0.000000 46 H 8.412647 7.795537 4.762604 7.313005 4.292191 47 H 13.167652 11.193204 4.724828 11.460955 2.458078 48 H 10.446753 9.977113 6.318507 8.879725 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0783546472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0361711055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2433. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2441 948. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000037 -0.000001356 -0.000000931 2 9 0.000000019 -0.000001012 -0.000000453 3 9 -0.000000021 0.000000713 -0.000000391 4 8 0.000000028 0.000000698 0.000000208 5 7 0.000000015 -0.000000468 0.000001205 6 7 -0.000000041 -0.000000260 -0.000000608 7 7 0.000000106 0.000000281 0.000001606 8 7 0.000000039 -0.000000406 0.000001972 9 7 0.000000024 0.000000856 0.000000475 10 6 -0.000000027 0.000000065 -0.000000063 11 6 0.000000052 -0.000000193 -0.000000786 12 6 0.000000031 -0.000000552 0.000000500 13 6 -0.000000042 0.000000238 -0.000000097 14 6 -0.000000014 0.000000484 -0.000001316 15 6 -0.000000035 -0.000000488 -0.000000698 16 6 0.000000013 -0.000000294 -0.000000327 17 6 -0.000000026 0.000000989 -0.000000039 18 6 0.000000060 -0.000000580 -0.000000451 19 6 0.000000050 -0.000000181 -0.000000393 20 6 -0.000000048 0.000001144 -0.000000133 21 6 -0.000000030 -0.000000687 0.000001429 22 6 -0.000000009 -0.000001299 -0.000000658 23 6 -0.000000005 0.000000571 -0.000000298 24 6 -0.000000021 -0.000000263 -0.000000322 25 6 -0.000000139 0.000000243 0.000002138 26 6 0.000000097 -0.000000583 -0.000000351 27 6 0.000000026 0.000000405 -0.000000086 28 6 0.000000017 -0.000000254 -0.000000298 29 6 0.000000115 0.000000627 0.000000231 30 6 0.000000047 0.000000318 0.000000091 31 6 -0.000000232 0.000000626 0.000000436 32 1 0.000000014 -0.000000571 -0.000001037 33 1 0.000000019 -0.000000595 0.000000650 34 1 0.000000016 -0.000001088 0.000000311 35 1 -0.000000011 0.000000904 -0.000001141 36 1 -0.000000011 0.000000717 -0.000001409 37 1 -0.000000005 0.000000312 -0.000001881 38 1 -0.000000022 0.000000741 0.000000721 39 1 -0.000000043 0.000001408 0.000000084 40 1 0.000000019 -0.000000599 -0.000000549 41 1 -0.000000039 0.000001700 -0.000000043 42 1 0.000000011 -0.000001255 0.000001252 43 1 0.000000048 -0.000001755 -0.000000695 44 1 -0.000000004 0.000000613 0.000002516 45 1 0.000000008 -0.000001145 -0.000000589 46 1 -0.000000026 0.000000667 0.000000034 47 1 -0.000000030 -0.000000619 -0.000000241 48 1 -0.000000035 0.000001184 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002516 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000121 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 83 85 88 177 DE= 3.18D-11 DEPred=-5.61D-11 R=-5.68D-01 Trust test=-5.68D-01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00075 0.00327 0.00393 0.00512 0.00534 Eigenvalues --- 0.00618 0.01052 0.01163 0.01528 0.01679 Eigenvalues --- 0.01771 0.01834 0.01965 0.01993 0.02103 Eigenvalues --- 0.02145 0.02154 0.02175 0.02179 0.02198 Eigenvalues --- 0.02211 0.02216 0.02236 0.02247 0.02275 Eigenvalues --- 0.02284 0.02289 0.02356 0.02440 0.02470 Eigenvalues --- 0.02526 0.03004 0.03339 0.03860 0.04691 Eigenvalues --- 0.04914 0.05115 0.05367 0.05604 0.05678 Eigenvalues --- 0.05709 0.06196 0.06382 0.06668 0.07565 Eigenvalues --- 0.08241 0.08345 0.09231 0.09783 0.12117 Eigenvalues --- 0.13149 0.14261 0.15275 0.15679 0.15703 Eigenvalues --- 0.15906 0.15971 0.15986 0.15994 0.16004 Eigenvalues --- 0.16027 0.16037 0.16137 0.16568 0.16889 Eigenvalues --- 0.17671 0.19028 0.20733 0.21483 0.21921 Eigenvalues --- 0.22489 0.22742 0.22985 0.23678 0.23749 Eigenvalues --- 0.24157 0.24263 0.24547 0.24887 0.25222 Eigenvalues --- 0.25603 0.25871 0.26465 0.27027 0.27186 Eigenvalues --- 0.27957 0.28691 0.29689 0.31392 0.31469 Eigenvalues --- 0.31806 0.33065 0.33547 0.34056 0.34429 Eigenvalues --- 0.34578 0.34604 0.34797 0.34852 0.35277 Eigenvalues --- 0.35416 0.35491 0.35523 0.35640 0.35656 Eigenvalues --- 0.35764 0.35959 0.36010 0.36358 0.36538 Eigenvalues --- 0.37013 0.38995 0.41381 0.42091 0.42937 Eigenvalues --- 0.42980 0.43990 0.44301 0.45909 0.46307 Eigenvalues --- 0.46800 0.47112 0.47529 0.47869 0.48309 Eigenvalues --- 0.48975 0.49374 0.49650 0.50367 0.51556 Eigenvalues --- 0.53040 0.53617 0.55102 0.56305 0.60637 Eigenvalues --- 0.63770 0.67502 1.28316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.55339847D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45227 0.54773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.406370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719708 2.594768 2 9 0 -3.548504 -0.954842 1.778528 3 9 0 -6.994532 -0.945073 -1.382997 4 8 0 -0.814691 0.222586 -1.278025 5 7 0 -2.097949 2.014387 0.698578 6 7 0 1.549811 -1.063091 0.252816 7 7 0 -1.832677 2.723072 -0.422915 8 7 0 -3.638128 3.568447 0.633387 9 7 0 8.612147 1.019698 -1.665180 10 6 0 -1.509663 -0.228787 -0.144025 11 6 0 -0.881545 -1.592051 0.276928 12 6 0 -1.347335 0.810982 0.992394 13 6 0 -2.997373 -0.431838 -0.467393 14 6 0 -0.813230 -2.562905 -0.906237 15 6 0 0.483071 -1.423736 0.893566 16 6 0 -3.942579 -0.781204 0.494758 17 6 0 -3.470306 -0.266419 -1.769010 18 6 0 2.649741 -0.992357 1.080794 19 6 0 -5.287166 -0.959094 0.221182 20 6 0 -4.810818 -0.435681 -2.096706 21 6 0 -3.181654 2.524964 1.303405 22 6 0 2.404306 -1.311085 2.387669 23 6 0 -5.698476 -0.778908 -1.090276 24 6 0 3.943157 -0.575762 0.505416 25 6 0 -2.782848 3.642505 -0.414585 26 6 0 5.141583 -0.713980 1.215394 27 6 0 3.975160 -0.026231 -0.781531 28 6 0 6.343821 -0.303495 0.662323 29 6 0 5.172797 0.385644 -1.344631 30 6 0 6.363284 0.250385 -0.622605 31 6 0 7.607152 0.675831 -1.200136 32 1 0 -1.539512 -2.010873 1.044094 33 1 0 -0.290324 1.069776 1.080941 34 1 0 -1.705021 0.422721 1.945134 35 1 0 -0.146069 -2.170489 -1.674227 36 1 0 -1.805650 -2.709207 -1.339307 37 1 0 -0.434472 -3.531945 -0.572743 38 1 0 -0.993020 1.173781 -1.371704 39 1 0 -2.753564 -0.004785 -2.537704 40 1 0 -5.985370 -1.226420 1.003857 41 1 0 -5.166833 -0.304937 -3.111212 42 1 0 -3.589790 2.111642 2.214388 43 1 0 3.087508 -1.316038 3.223790 44 1 0 -2.853472 4.391699 -1.189567 45 1 0 5.144378 -1.157920 2.205003 46 1 0 3.046695 0.073342 -1.331468 47 1 0 7.268798 -0.414906 1.216610 48 1 0 5.191304 0.813121 -2.340766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441142 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606256 4.266449 6.290062 0.000000 5 N 5.064259 3.476597 6.088341 2.960449 0.000000 6 N 2.560557 5.322813 8.700322 3.096338 4.793300 7 N 5.959205 4.617084 6.404826 2.831949 1.352904 8 N 7.145803 4.666854 5.975209 4.777037 2.188951 9 N 9.352721 12.792161 15.732399 9.468398 11.012852 10 C 3.850644 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367303 2.390661 3.829337 12 C 3.656300 2.929384 6.373151 2.405145 1.448424 13 C 5.007412 2.370958 4.132677 2.418573 2.855253 14 C 3.925559 4.156387 6.407275 2.810194 5.017722 15 C 1.747183 4.154109 7.831118 3.018340 4.303530 16 C 5.225518 1.354072 3.587092 3.732832 3.355523 17 C 6.241875 3.614563 3.609674 2.744537 3.629660 18 C 2.536185 6.237506 9.954120 4.363761 5.632686 19 C 6.530947 2.334156 2.342795 4.862820 4.386411 20 C 7.387511 4.108576 2.353183 4.131898 4.601750 21 C 5.927773 3.531200 5.813429 4.191329 1.341984 22 C 1.717087 5.994491 10.133610 5.113845 5.846545 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608516 11.105654 5.143457 6.575800 25 C 7.091312 5.150881 6.302537 4.039185 2.087819 26 C 4.712210 8.711644 12.413312 6.524684 7.753831 27 C 4.967133 8.001359 11.024526 4.821938 6.575522 28 C 6.085795 9.976386 13.509502 7.435457 8.754277 29 C 6.286279 9.360135 12.239942 5.990078 7.726011 30 C 6.763712 10.269448 13.432742 7.207890 8.743551 31 C 8.195601 11.661055 14.692514 8.434391 9.979270 32 H 2.780063 2.385508 6.064977 3.302415 4.078474 33 H 3.339766 3.898903 7.421389 2.560745 2.075090 34 H 3.322121 2.307351 6.397362 3.349850 2.059538 35 H 4.385144 4.997587 6.963326 2.516116 5.191649 36 H 4.794229 3.979476 5.480746 3.095346 5.152742 37 H 3.836537 4.676231 7.098085 3.839074 5.928339 38 H 5.209742 4.580993 6.364575 0.972290 2.492700 39 H 6.446269 4.490478 4.494808 2.323298 3.870453 40 H 6.937739 2.571416 2.606653 5.834597 5.070312 41 H 8.340400 5.191427 2.595570 4.751841 5.414038 42 H 5.801121 3.097581 5.820392 4.844240 2.129021 43 H 2.454607 6.801169 11.090880 6.153118 6.660134 44 H 8.040621 6.154524 6.757732 4.641762 3.128502 45 H 4.447791 8.705707 12.659865 7.039019 8.048859 46 H 4.889545 7.363823 10.092872 3.864639 5.861407 47 H 6.789965 10.845336 14.507985 8.483655 9.690498 48 H 7.106667 9.822348 12.349217 6.127816 7.988357 6 7 8 9 10 6 N 0.000000 7 N 5.121803 0.000000 8 N 6.964962 2.256122 0.000000 9 N 7.608765 10.655471 12.721980 0.000000 10 C 3.195924 2.982547 4.421959 10.311337 0.000000 11 C 2.488347 4.473782 5.861447 10.036095 1.558918 12 C 3.528821 2.427909 3.602809 10.310070 1.548845 13 C 4.646941 3.363324 4.198162 11.761063 1.535929 14 C 3.029325 5.405037 6.924158 10.111814 2.552272 15 C 1.295592 4.928674 6.478724 8.865632 2.544698 16 C 5.504938 4.192107 4.362496 12.865836 2.575323 17 C 5.470287 3.664813 4.528341 12.151154 2.546785 18 C 1.378549 6.013121 7.780643 6.865786 4.402711 19 C 6.837841 5.089862 4.836100 14.165623 3.864745 20 C 6.809662 4.652807 4.986146 13.508528 3.841014 21 C 6.030310 2.199810 1.321419 12.254471 3.531820 22 C 2.312847 6.490442 7.962309 7.771449 4.785395 23 C 7.377149 5.258672 5.110337 14.434661 4.329455 24 C 2.455484 6.715978 8.640991 5.390403 5.502310 25 C 6.431173 1.322214 1.354708 11.759635 4.084251 26 C 3.734871 7.945923 9.785767 4.831994 6.806064 27 C 2.833243 6.435700 8.537321 4.834921 5.525461 28 C 4.871059 8.785954 10.706638 3.509047 7.895125 29 C 4.216242 7.442432 9.574716 3.511966 6.817202 30 C 5.065679 8.563168 10.612036 2.595417 7.902021 31 C 6.467326 9.690493 11.755227 1.159536 9.222257 32 H 3.326910 4.964705 5.975089 10.935296 2.142043 33 H 2.936156 2.715479 4.201363 9.316528 2.161850 34 H 3.957968 3.303872 3.918313 10.946904 2.197092 35 H 2.795681 5.325163 7.103164 9.321144 2.823315 36 H 4.062471 5.509097 6.830698 11.069843 2.769258 37 H 3.273250 6.411136 7.882495 10.185881 3.500098 38 H 3.756149 2.001381 4.092849 9.610885 1.934247 39 H 5.236988 3.572333 4.858627 11.445097 2.706873 40 H 7.574278 5.905846 5.351405 15.008541 4.727035 41 H 7.550151 5.245223 5.600184 13.917829 4.710083 42 H 6.351551 3.227485 2.150391 12.850318 3.920032 43 H 3.354874 7.336285 8.706466 7.738173 5.801575 44 H 7.157102 2.100975 2.148626 11.960645 4.924213 45 H 4.091569 8.405198 10.096580 5.634337 7.117407 46 H 2.458068 5.626261 7.795080 5.655193 4.718230 47 H 5.835739 9.765849 11.626190 3.488179 8.885232 48 H 4.848434 7.527442 9.715775 3.493030 7.128408 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863945 4.489797 17 C 3.555960 3.645978 1.394717 3.616390 4.904884 18 C 3.670941 4.385939 5.882258 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827832 20 C 4.733975 4.805458 2.437880 4.682201 6.159809 21 C 4.826383 2.529662 3.451429 6.031448 5.402815 22 C 3.915480 4.530428 6.172730 4.771731 2.436427 23 C 5.072798 5.079144 2.793636 5.204051 6.524030 24 C 4.935869 5.490857 7.009853 5.344598 3.583562 25 C 5.611927 3.472435 4.080328 6.529030 6.168005 26 C 6.158717 6.669429 8.315887 6.586322 4.723246 27 C 5.211497 5.672449 6.991381 5.420235 4.117481 28 C 7.349477 7.778489 9.410135 7.667379 5.971332 29 C 6.572350 6.939359 8.257693 6.687201 5.502446 30 C 7.529361 7.897856 9.386768 7.713456 6.299076 31 C 8.909713 9.219994 10.687366 9.026552 7.716496 32 H 1.094018 2.828865 2.627414 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617413 34 H 2.742322 1.089221 2.867182 4.223692 3.050073 35 H 2.163913 4.176491 3.550956 1.090368 2.747184 36 H 2.171226 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726994 38 H 3.221839 2.417875 2.722723 3.769855 3.749319 39 H 3.734438 3.886457 2.127910 3.601466 4.925733 40 H 5.168282 5.065818 3.424042 5.673242 6.472389 41 H 5.612473 5.716067 3.422344 5.377191 7.015082 42 H 4.980531 2.865937 3.743288 6.268890 5.552627 43 H 4.951116 5.401034 7.171640 5.816146 3.496374 44 H 6.468723 4.455439 4.879421 7.253232 7.020773 45 H 6.341741 6.891250 8.599826 6.866360 4.849567 46 H 4.559774 5.025131 6.126385 4.693575 3.710012 47 H 8.288351 8.705792 10.403385 8.627836 6.867909 48 H 7.036808 7.339193 8.491989 7.036324 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621685 6.789944 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487645 4.161115 6.813683 4.212250 4.793782 22 C 6.644309 7.271890 1.367388 7.998519 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888419 7.760679 1.475648 9.242651 9.133605 25 C 4.662733 4.193656 7.295967 5.277358 4.855285 26 C 9.112949 9.125328 2.510953 10.478899 10.492747 27 C 8.055401 7.514503 2.481610 9.363030 8.893297 28 C 10.298851 10.110878 3.780989 11.657799 11.491549 29 C 9.372031 8.678048 3.761301 10.661656 10.045534 30 C 10.417461 9.913668 4.270407 11.743415 11.291776 31 C 11.764009 11.132005 5.706262 13.075036 12.499811 32 H 2.754739 3.832054 4.311445 3.978484 4.800760 33 H 4.136267 4.474363 3.591152 5.461128 5.727016 34 H 2.925695 4.169654 4.659773 4.208703 5.169071 35 H 4.587820 3.832103 4.098132 5.611678 4.994790 36 H 3.412836 2.987128 5.353034 4.197496 3.843645 37 H 4.583988 4.616384 4.323893 5.549641 5.573304 38 H 4.000693 2.892918 4.896592 5.052338 4.206135 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383807 4.640788 7.060566 4.035266 5.154153 43 H 7.560145 8.308710 2.211072 8.903832 9.563799 44 H 5.548156 4.734375 8.026703 6.045168 5.287504 45 H 9.254169 9.528921 2.741253 10.620366 10.868866 46 H 7.274291 6.540503 2.666888 8.539899 7.911081 47 H 11.240562 11.147391 4.656993 12.607111 12.525798 48 H 9.695870 8.747331 4.628862 10.931727 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862496 0.000000 23 C 4.793712 8.833708 0.000000 24 C 7.811160 2.540008 9.774896 0.000000 25 C 2.087925 7.700471 5.339133 7.992454 0.000000 26 C 8.931672 3.037012 11.082744 1.399785 9.188710 27 C 7.878802 3.763278 9.707784 1.399728 7.698373 28 C 9.957200 4.417220 12.178446 2.421144 10.001337 29 C 9.021398 4.947069 10.936428 2.420534 8.646642 30 C 9.999453 5.212815 12.114629 2.794989 9.757125 31 C 11.228773 6.624937 13.385368 4.230869 10.833760 32 H 4.830910 4.224760 4.834280 5.692924 5.969448 33 H 3.244511 3.825842 6.113913 4.578361 3.881779 34 H 2.647959 4.482019 5.158033 5.913686 4.134851 35 H 6.334694 4.872575 5.753844 4.900588 6.506166 36 H 6.022778 5.793861 4.352260 6.403388 6.492632 37 H 6.910361 4.664217 5.962952 5.391204 7.550670 38 H 3.711067 5.643516 5.102305 5.563302 3.195960 39 H 4.619200 7.250472 3.371472 7.377850 4.220334 40 H 4.692913 8.503456 2.160548 9.962301 5.997879 41 H 5.606971 9.411279 2.142773 9.805369 5.342048 42 H 1.080417 6.904657 4.870590 8.178510 3.147411 43 H 7.598918 1.079762 9.802713 2.944436 8.502117 44 H 3.131663 8.541815 5.902464 8.587363 1.080221 45 H 9.148733 2.750422 11.338871 2.161119 9.630536 46 H 7.193423 4.020110 8.789910 2.144556 6.896606 47 H 10.856441 5.083089 13.175903 3.404638 10.961705 48 H 9.290684 5.885381 11.076353 3.404059 8.677712 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718870 4.781672 6.787709 6.016405 6.916934 34 H 6.978581 6.316701 8.182717 7.624192 8.468798 35 H 6.199241 4.730674 7.145895 5.910396 7.024117 36 H 7.666256 6.397440 8.729711 7.633928 8.718046 37 H 6.498518 5.637239 7.608780 6.883660 7.779330 38 H 6.920265 5.145012 7.755569 6.216043 7.451780 39 H 8.770521 6.954159 9.648410 8.025151 9.319315 40 H 11.140755 10.190202 12.368403 11.516025 12.542551 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231414 8.412758 10.340137 9.613980 10.515536 43 H 2.935192 4.300479 4.264965 5.302322 5.289531 44 H 9.786353 8.143390 10.491165 8.971818 10.120302 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229741 3.324489 0.000000 34 H 9.832261 2.600317 1.779572 0.000000 35 H 8.272771 3.058828 4.255711 4.717504 0.000000 36 H 10.003934 2.497819 4.736510 4.539455 1.776682 37 H 9.097621 2.479704 4.891961 4.857302 1.774825 38 H 8.616284 4.034446 2.553443 3.474544 3.463089 39 H 10.468847 4.281073 4.507419 4.623639 3.497841 40 H 13.900820 4.514713 6.141010 4.682633 6.493137 41 H 12.953332 5.773581 6.576041 6.170921 5.545564 42 H 11.793729 4.750617 3.640970 2.545056 6.731804 43 H 6.630675 5.161703 4.657645 5.256099 5.930992 44 H 11.101011 6.907146 4.770756 5.186336 7.115282 45 H 4.585071 6.837370 5.980145 7.034218 6.637962 46 H 4.601957 5.569609 4.236543 5.782473 3.917398 47 H 2.672987 8.953390 7.704740 9.042223 8.149801 48 H 2.675109 8.045875 6.467009 8.129001 6.150915 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805639 0.000000 39 H 3.106218 4.656191 2.418282 0.000000 40 H 5.015888 6.213983 6.027256 4.947688 0.000000 41 H 4.496411 6.265193 4.757437 2.498574 4.295687 42 H 6.249199 7.040896 4.525799 5.268863 4.283322 43 H 6.834162 5.632783 6.630873 8.308568 9.340944 44 H 7.179361 8.307597 3.721485 4.599623 6.795819 45 H 7.954339 6.668990 7.476451 9.284421 11.194585 46 H 5.593558 5.068755 4.187109 5.924872 9.419199 47 H 9.702687 8.500475 8.802326 10.710313 13.280692 48 H 7.897283 7.324947 6.270169 7.989285 11.843322 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454124 7.573255 0.000000 44 H 5.576984 4.162660 9.346187 0.000000 45 H 11.632316 9.326083 2.300792 10.309558 0.000000 46 H 8.412647 7.795556 4.762605 7.313023 4.292191 47 H 13.167652 11.193210 4.724827 11.460955 2.458078 48 H 10.446753 9.977134 6.318509 8.879747 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832800 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781845367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360010006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1595 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3061 375. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 -0.000001432 -0.000000959 2 9 0.000000001 -0.000000967 -0.000000428 3 9 -0.000000034 0.000000745 -0.000000370 4 8 -0.000000058 0.000000657 0.000000168 5 7 -0.000000052 -0.000000399 0.000001362 6 7 -0.000000061 -0.000000089 -0.000000540 7 7 -0.000000021 0.000000147 0.000001493 8 7 0.000000073 -0.000000474 0.000002083 9 7 -0.000000048 0.000000925 0.000000535 10 6 -0.000000001 0.000000008 -0.000000008 11 6 -0.000000025 -0.000000121 -0.000000797 12 6 0.000000017 -0.000000595 0.000000538 13 6 -0.000000016 0.000000242 -0.000000202 14 6 -0.000000008 0.000000461 -0.000001351 15 6 0.000000021 -0.000000570 -0.000000705 16 6 0.000000003 -0.000000285 -0.000000344 17 6 0.000000035 0.000000923 0.000000026 18 6 -0.000000007 -0.000000628 -0.000000545 19 6 0.000000031 -0.000000116 -0.000000391 20 6 -0.000000038 0.000001117 -0.000000124 21 6 0.000000030 -0.000000712 0.000001466 22 6 0.000000046 -0.000001344 -0.000000602 23 6 0.000000002 0.000000574 -0.000000285 24 6 0.000000061 -0.000000289 -0.000000299 25 6 -0.000000094 0.000000367 0.000002079 26 6 0.000000063 -0.000000704 -0.000000396 27 6 -0.000000009 0.000000465 -0.000000044 28 6 -0.000000010 -0.000000404 -0.000000180 29 6 -0.000000003 0.000000768 0.000000221 30 6 -0.000000025 0.000000349 0.000000112 31 6 0.000000024 0.000000649 0.000000294 32 1 0.000000052 -0.000000585 -0.000001041 33 1 0.000000017 -0.000000598 0.000000647 34 1 0.000000030 -0.000001054 0.000000274 35 1 -0.000000020 0.000000897 -0.000001116 36 1 -0.000000009 0.000000722 -0.000001405 37 1 -0.000000009 0.000000293 -0.000001867 38 1 -0.000000035 0.000000760 0.000000676 39 1 -0.000000003 0.000001368 0.000000084 40 1 0.000000013 -0.000000555 -0.000000546 41 1 -0.000000043 0.000001677 -0.000000066 42 1 0.000000068 -0.000001184 0.000001194 43 1 0.000000052 -0.000001766 -0.000000700 44 1 -0.000000019 0.000000642 0.000002467 45 1 0.000000026 -0.000001245 -0.000000657 46 1 -0.000000038 0.000000744 0.000000064 47 1 0.000000024 -0.000000693 -0.000000271 48 1 -0.000000037 0.000001308 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000000702 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 0.000000055 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 83 85 88 178 DE= -5.82D-11 DEPred=-2.41D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00228 0.00352 0.00372 0.00455 0.00540 Eigenvalues --- 0.00599 0.01099 0.01219 0.01530 0.01659 Eigenvalues --- 0.01781 0.01836 0.01964 0.01991 0.02103 Eigenvalues --- 0.02150 0.02163 0.02177 0.02180 0.02195 Eigenvalues --- 0.02213 0.02220 0.02236 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02438 0.02482 Eigenvalues --- 0.02526 0.03009 0.03338 0.03894 0.04785 Eigenvalues --- 0.04922 0.05106 0.05403 0.05603 0.05686 Eigenvalues --- 0.05754 0.06170 0.06482 0.06836 0.07941 Eigenvalues --- 0.08266 0.08335 0.09234 0.09901 0.12263 Eigenvalues --- 0.13427 0.14297 0.15273 0.15688 0.15719 Eigenvalues --- 0.15910 0.15970 0.15987 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16132 0.16535 0.16897 Eigenvalues --- 0.17644 0.19186 0.20848 0.21591 0.21924 Eigenvalues --- 0.22476 0.22786 0.22921 0.23550 0.23778 Eigenvalues --- 0.24197 0.24267 0.24552 0.24886 0.25278 Eigenvalues --- 0.25610 0.25893 0.26459 0.27051 0.27206 Eigenvalues --- 0.28307 0.29055 0.29808 0.31390 0.31458 Eigenvalues --- 0.32371 0.33126 0.33905 0.34073 0.34422 Eigenvalues --- 0.34571 0.34624 0.34815 0.34857 0.35281 Eigenvalues --- 0.35415 0.35493 0.35527 0.35642 0.35654 Eigenvalues --- 0.35779 0.35926 0.36112 0.36336 0.36702 Eigenvalues --- 0.37480 0.38935 0.41645 0.42254 0.42803 Eigenvalues --- 0.43004 0.43999 0.44278 0.45996 0.46301 Eigenvalues --- 0.46807 0.47166 0.47546 0.47866 0.48481 Eigenvalues --- 0.48891 0.49595 0.49764 0.51048 0.51710 Eigenvalues --- 0.53050 0.53623 0.55185 0.56292 0.61013 Eigenvalues --- 0.63785 0.67123 1.28229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-9.26399183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69735 0.30265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 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1.92456 0.00000 -0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 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2.14067 -0.00000 -0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 -0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 -0.00000 0.00000 0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 -0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 -0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12280 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 -0.00000 0.00000 0.00000 3.13062 D88 0.00356 -0.00000 -0.00000 0.00000 0.00000 0.00357 D89 -2.93453 0.00000 0.00000 0.00000 0.00000 -2.93452 D90 0.20895 0.00000 0.00000 0.00000 0.00000 0.20896 D91 0.22282 0.00000 0.00000 0.00000 0.00000 0.22282 D92 -2.91688 0.00000 0.00000 0.00000 0.00000 -2.91688 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 0.00000 0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 0.00000 0.00000 -0.00000 0.00000 0.02638 D103 0.01007 -0.00000 0.00000 -0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11710 D105 3.13141 -0.00000 -0.00000 0.00000 0.00000 3.13141 D106 -0.00902 -0.00000 -0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D111 3.12248 0.00000 -0.00000 -0.00000 -0.00000 3.12248 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 -0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.529103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719707 2.594768 2 9 0 -3.548505 -0.954837 1.778528 3 9 0 -6.994532 -0.945072 -1.382997 4 8 0 -0.814692 0.222586 -1.278027 5 7 0 -2.097949 2.014387 0.698578 6 7 0 1.549811 -1.063091 0.252816 7 7 0 -1.832682 2.723071 -0.422917 8 7 0 -3.638132 3.568444 0.633390 9 7 0 8.612149 1.019696 -1.665178 10 6 0 -1.509663 -0.228787 -0.144026 11 6 0 -0.881544 -1.592051 0.276928 12 6 0 -1.347333 0.810983 0.992392 13 6 0 -2.997373 -0.431838 -0.467394 14 6 0 -0.813230 -2.562905 -0.906237 15 6 0 0.483072 -1.423735 0.893566 16 6 0 -3.942579 -0.781202 0.494758 17 6 0 -3.470305 -0.266421 -1.769011 18 6 0 2.649741 -0.992357 1.080794 19 6 0 -5.287166 -0.959090 0.221182 20 6 0 -4.810817 -0.435682 -2.096707 21 6 0 -3.181654 2.524963 1.303407 22 6 0 2.404307 -1.311084 2.387669 23 6 0 -5.698476 -0.778907 -1.090276 24 6 0 3.943158 -0.575762 0.505416 25 6 0 -2.782855 3.642503 -0.414584 26 6 0 5.141584 -0.713983 1.215393 27 6 0 3.975160 -0.026228 -0.781530 28 6 0 6.343822 -0.303498 0.662323 29 6 0 5.172798 0.385647 -1.344629 30 6 0 6.363285 0.250384 -0.622604 31 6 0 7.607154 0.675830 -1.200135 32 1 0 -1.539512 -2.010873 1.044094 33 1 0 -0.290323 1.069778 1.080938 34 1 0 -1.705018 0.422721 1.945134 35 1 0 -0.146068 -2.170490 -1.674226 36 1 0 -1.805650 -2.709206 -1.339308 37 1 0 -0.434473 -3.531945 -0.572742 38 1 0 -0.993023 1.173780 -1.371707 39 1 0 -2.753563 -0.004789 -2.537705 40 1 0 -5.985370 -1.226415 1.003858 41 1 0 -5.166832 -0.304941 -3.111213 42 1 0 -3.589787 2.111641 2.214392 43 1 0 3.087508 -1.316036 3.223790 44 1 0 -2.853481 4.391696 -1.189568 45 1 0 5.144379 -1.157925 2.205001 46 1 0 3.046695 0.073348 -1.331466 47 1 0 7.268799 -0.414912 1.216609 48 1 0 5.191305 0.813125 -2.340764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606257 4.266449 6.290061 0.000000 5 N 5.064259 3.476592 6.088339 2.960450 0.000000 6 N 2.560556 5.322813 8.700323 3.096339 4.793300 7 N 5.959206 4.617078 6.404820 2.831951 1.352905 8 N 7.145802 4.666846 5.975205 4.777038 2.188951 9 N 9.352721 12.792161 15.732401 9.468400 11.012854 10 C 3.850644 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656300 2.929383 6.373151 2.405145 1.448424 13 C 5.007412 2.370958 4.132677 2.418572 2.855252 14 C 3.925559 4.156390 6.407275 2.810194 5.017722 15 C 1.747183 4.154110 7.831118 3.018340 4.303530 16 C 5.225518 1.354072 3.587092 3.732832 3.355520 17 C 6.241875 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237507 9.954120 4.363762 5.632687 19 C 6.530947 2.334156 2.342795 4.862819 4.386408 20 C 7.387510 4.108576 2.353183 4.131897 4.601750 21 C 5.927771 3.531194 5.813429 4.191330 1.341984 22 C 1.717087 5.994491 10.133610 5.113846 5.846545 23 C 7.486020 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608516 11.105654 5.143458 6.575801 25 C 7.091313 5.150873 6.302531 4.039187 2.087819 26 C 4.712210 8.711645 12.413313 6.524685 7.753834 27 C 4.967133 8.001359 11.024526 4.821939 6.575522 28 C 6.085795 9.976387 13.509502 7.435459 8.754280 29 C 6.286279 9.360135 12.239943 5.990080 7.726012 30 C 6.763712 10.269448 13.432743 7.207892 8.743553 31 C 8.195601 11.661056 14.692515 8.434392 9.979272 32 H 2.780062 2.385510 6.064977 3.302415 4.078473 33 H 3.339768 3.898903 7.421389 2.560744 2.075090 34 H 3.322119 2.307351 6.397364 3.349850 2.059537 35 H 4.385143 4.997590 6.963327 2.516117 5.191650 36 H 4.794229 3.979479 5.480746 3.095345 5.152742 37 H 3.836537 4.676233 7.098084 3.839075 5.928339 38 H 5.209744 4.580991 6.364572 0.972290 2.492702 39 H 6.446268 4.490478 4.494808 2.323297 3.870455 40 H 6.937740 2.571416 2.606653 5.834596 5.070309 41 H 8.340399 5.191427 2.595570 4.751840 5.414040 42 H 5.801117 3.097575 5.820394 4.844241 2.129021 43 H 2.454608 6.801170 11.090880 6.153119 6.660133 44 H 8.040623 6.154516 6.757723 4.641764 3.128502 45 H 4.447791 8.705708 12.659865 7.039021 8.048862 46 H 4.889545 7.363823 10.092873 3.864639 5.861406 47 H 6.789965 10.845337 14.507985 8.483657 9.690502 48 H 7.106667 9.822348 12.349218 6.127817 7.988357 6 7 8 9 10 6 N 0.000000 7 N 5.121806 0.000000 8 N 6.964963 2.256122 0.000000 9 N 7.608766 10.655478 12.721985 0.000000 10 C 3.195924 2.982547 4.421959 10.311338 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558918 12 C 3.528820 2.427909 3.602809 10.310069 1.548845 13 C 4.646941 3.363321 4.198161 11.761064 1.535929 14 C 3.029325 5.405037 6.924158 10.111815 2.552272 15 C 1.295592 4.928676 6.478724 8.865632 2.544698 16 C 5.504939 4.192102 4.362491 12.865837 2.575323 17 C 5.470286 3.664811 4.528343 12.151155 2.546784 18 C 1.378549 6.013125 7.780644 6.865786 4.402711 19 C 6.837841 5.089856 4.836093 14.165624 3.864744 20 C 6.809662 4.652804 4.986146 13.508529 3.841014 21 C 6.030309 2.199810 1.321419 12.254473 3.531820 22 C 2.312847 6.490445 7.962308 7.771449 4.785395 23 C 7.377149 5.258667 5.110333 14.434662 4.329455 24 C 2.455485 6.715983 8.640994 5.390403 5.502310 25 C 6.431176 1.322215 1.354708 11.759643 4.084251 26 C 3.734871 7.945929 9.785771 4.831993 6.806064 27 C 2.833244 6.435704 8.537323 4.834921 5.525461 28 C 4.871059 8.785960 10.706642 3.509047 7.895125 29 C 4.216243 7.442437 9.574719 3.511966 6.817203 30 C 5.065679 8.563173 10.612039 2.595417 7.902022 31 C 6.467326 9.690499 11.755232 1.159536 9.222258 32 H 3.326910 4.964705 5.975087 10.935297 2.142043 33 H 2.936155 2.715480 4.201364 9.316527 2.161850 34 H 3.957965 3.303872 3.918313 10.946902 2.197092 35 H 2.795681 5.325165 7.103166 9.321144 2.823316 36 H 4.062471 5.509096 6.830697 11.069844 2.769257 37 H 3.273251 6.411136 7.882494 10.185883 3.500098 38 H 3.756151 2.001383 4.092851 9.610889 1.934247 39 H 5.236987 3.572334 4.858631 11.445098 2.706873 40 H 7.574279 5.905839 5.351397 15.008542 4.727035 41 H 7.550151 5.245221 5.600186 13.917830 4.710083 42 H 6.351549 3.227485 2.150391 12.850317 3.920033 43 H 3.354874 7.336288 8.706466 7.738172 5.801575 44 H 7.157106 2.100975 2.148626 11.960655 4.924213 45 H 4.091569 8.405205 10.096584 5.634337 7.117408 46 H 2.458069 5.626262 7.795080 5.655193 4.718230 47 H 5.835739 9.765856 11.626195 3.488178 8.885233 48 H 4.848434 7.527445 9.715777 3.493030 7.128408 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489798 17 C 3.555959 3.645978 1.394717 3.616388 4.904883 18 C 3.670941 4.385938 5.882258 4.290348 2.217115 19 C 4.451207 4.387505 2.448527 4.884608 5.827832 20 C 4.733975 4.805458 2.437880 4.682200 6.159808 21 C 4.826382 2.529662 3.451429 6.031448 5.402814 22 C 3.915480 4.530427 6.172730 4.771731 2.436427 23 C 5.072798 5.079144 2.793636 5.204051 6.524030 24 C 4.935869 5.490856 7.009853 5.344598 3.583562 25 C 5.611927 3.472436 4.080326 6.529030 6.168006 26 C 6.158717 6.669430 8.315888 6.586322 4.723246 27 C 5.211498 5.672447 6.991381 5.420237 4.117482 28 C 7.349478 7.778489 9.410136 7.667379 5.971332 29 C 6.572351 6.939358 8.257694 6.687203 5.502446 30 C 7.529361 7.897855 9.386769 7.713457 6.299076 31 C 8.909713 9.219993 10.687367 9.026552 7.716496 32 H 1.094018 2.828865 2.627414 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173570 2.617414 34 H 2.742321 1.089220 2.867183 4.223691 3.050071 35 H 2.163913 4.176491 3.550957 1.090368 2.747184 36 H 2.171227 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769855 3.749321 39 H 3.734436 3.886457 2.127910 3.601463 4.925732 40 H 5.168283 5.065817 3.424042 5.673244 6.472390 41 H 5.612472 5.716068 3.422344 5.377190 7.015081 42 H 4.980530 2.865937 3.743289 6.268890 5.552625 43 H 4.951116 5.401033 7.171639 5.816147 3.496374 44 H 6.468723 4.455439 4.879418 7.253233 7.020775 45 H 6.341741 6.891251 8.599826 6.866358 4.849567 46 H 4.559775 5.025128 6.126385 4.693578 3.710012 47 H 8.288350 8.705793 10.403386 8.627836 6.867909 48 H 7.036809 7.339191 8.491990 7.036327 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789944 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487642 4.161117 6.813682 4.212246 4.793785 22 C 6.644309 7.271889 1.367388 7.998519 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888420 7.760679 1.475648 9.242651 9.133605 25 C 4.662727 4.193655 7.295970 5.277351 4.855282 26 C 9.112949 9.125328 2.510953 10.478900 10.492747 27 C 8.055401 7.514504 2.481610 9.363031 8.893298 28 C 10.298851 10.110878 3.780989 11.657799 11.491549 29 C 9.372032 8.678048 3.761301 10.661656 10.045535 30 C 10.417462 9.913669 4.270407 11.743415 11.291777 31 C 11.764010 11.132006 5.706262 13.075036 12.499812 32 H 2.754740 3.832053 4.311445 3.978485 4.800759 33 H 4.136267 4.474363 3.591153 5.461128 5.727015 34 H 2.925697 4.169655 4.659770 4.208705 5.169073 35 H 4.587822 3.832103 4.098131 5.611680 4.994791 36 H 3.412838 2.987126 5.353034 4.197498 3.843644 37 H 4.583989 4.616382 4.323895 5.549642 5.573303 38 H 4.000691 2.892915 4.896595 5.052336 4.206132 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383806 4.640792 7.060564 4.035266 5.154158 43 H 7.560145 8.308710 2.211072 8.903832 9.563799 44 H 5.548149 4.734373 8.026707 6.045160 5.287500 45 H 9.254170 9.528920 2.741253 10.620366 10.868866 46 H 7.274291 6.540503 2.666888 8.539899 7.911082 47 H 11.240562 11.147391 4.656993 12.607111 12.525798 48 H 9.695870 8.747332 4.628862 10.931727 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793712 8.833708 0.000000 24 C 7.811160 2.540008 9.774897 0.000000 25 C 2.087925 7.700473 5.339127 7.992459 0.000000 26 C 8.931674 3.037013 11.082744 1.399785 9.188717 27 C 7.878802 3.763278 9.707785 1.399728 7.698376 28 C 9.957202 4.417220 12.178447 2.421144 10.001344 29 C 9.021398 4.947069 10.936429 2.420534 8.646647 30 C 9.999454 5.212815 12.114629 2.794989 9.757131 31 C 11.228774 6.624937 13.385369 4.230869 10.833767 32 H 4.830909 4.224760 4.834279 5.692924 5.969447 33 H 3.244511 3.825844 6.113912 4.578361 3.881780 34 H 2.647959 4.482016 5.158036 5.913683 4.134851 35 H 6.334695 4.872575 5.753845 4.900588 6.506168 36 H 6.022778 5.793862 4.352260 6.403388 6.492631 37 H 6.910360 4.664218 5.962952 5.391205 7.550670 38 H 3.711069 5.643519 5.102301 5.563306 3.195962 39 H 4.619204 7.250471 3.371472 7.377849 4.220336 40 H 4.692909 8.503457 2.160548 9.962302 5.997870 41 H 5.606974 9.411279 2.142773 9.805369 5.342047 42 H 1.080417 6.904653 4.870592 8.178508 3.147410 43 H 7.598916 1.079762 9.802713 2.944436 8.502119 44 H 3.131663 8.541819 5.902457 8.587370 1.080221 45 H 9.148735 2.750422 11.338871 2.161119 9.630543 46 H 7.193421 4.020109 8.789911 2.144556 6.896607 47 H 10.856443 5.083089 13.175904 3.404638 10.961713 48 H 9.290684 5.885381 11.076354 3.404059 8.677717 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138674 8.075136 7.516941 8.387214 33 H 5.718871 4.781669 6.787710 6.016403 6.916933 34 H 6.978579 6.316698 8.182715 7.624189 8.468795 35 H 6.199240 4.730675 7.145894 5.910398 7.024117 36 H 7.666255 6.397441 8.729711 7.633929 8.718047 37 H 6.498519 5.637243 7.608780 6.883663 7.779332 38 H 6.920270 5.145015 7.755574 6.216047 7.451784 39 H 8.770521 6.954159 9.648410 8.025152 9.319315 40 H 11.140755 10.190202 12.368403 11.516026 12.542551 41 H 11.187058 9.438280 12.113411 10.512168 11.808690 42 H 9.231413 8.412756 10.340136 9.613978 10.515535 43 H 2.935192 4.300478 4.264965 5.302321 5.289531 44 H 9.786361 8.143396 10.491175 8.971825 10.120311 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229740 3.324490 0.000000 34 H 9.832259 2.600316 1.779572 0.000000 35 H 8.272771 3.058828 4.255711 4.717503 0.000000 36 H 10.003935 2.497819 4.736510 4.539455 1.776682 37 H 9.097623 2.479704 4.891962 4.857301 1.774825 38 H 8.616289 4.034446 2.553443 3.474544 3.463090 39 H 10.468848 4.281071 4.507418 4.623640 3.497840 40 H 13.900821 4.514715 6.141010 4.682634 6.493140 41 H 12.953333 5.773580 6.576041 6.170923 5.545564 42 H 11.793728 4.750616 3.640970 2.545055 6.731805 43 H 6.630674 5.161703 4.657646 5.256096 5.930992 44 H 11.101021 6.907145 4.770757 5.186336 7.115284 45 H 4.585071 6.837369 5.980147 7.034217 6.637960 46 H 4.601957 5.569609 4.236538 5.782469 3.917401 47 H 2.672986 8.953390 7.704741 9.042221 8.149800 48 H 2.675109 8.045876 6.467005 8.128997 6.150917 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805640 0.000000 39 H 3.106215 4.656188 2.418279 0.000000 40 H 5.015890 6.213984 6.027253 4.947688 0.000000 41 H 4.496408 6.265191 4.757434 2.498574 4.295687 42 H 6.249200 7.040894 4.525801 5.268868 4.283320 43 H 6.834162 5.632784 6.630876 8.308568 9.340944 44 H 7.179359 8.307597 3.721487 4.599624 6.795809 45 H 7.954338 6.668989 7.476456 9.284420 11.194585 46 H 5.593561 5.068760 4.187111 5.924873 9.419200 47 H 9.702686 8.500475 8.802331 10.710313 13.280693 48 H 7.897285 7.324951 6.270172 7.989286 11.843322 41 42 43 44 45 41 H 0.000000 42 H 6.057145 0.000000 43 H 10.454123 7.573250 0.000000 44 H 5.576980 4.162660 9.346191 0.000000 45 H 11.632316 9.326082 2.300793 10.309567 0.000000 46 H 8.412647 7.795553 4.762605 7.313027 4.292191 47 H 13.167652 11.193209 4.724827 11.460966 2.458078 48 H 10.446754 9.977132 6.318508 8.879753 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782341394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360505950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3033 1636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 2 cycles NFock= 2 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 0.000000028 -0.000001447 -0.000000893 2 9 0.000000033 -0.000001017 -0.000000419 3 9 -0.000000024 0.000000730 -0.000000379 4 8 0.000000011 0.000000673 0.000000190 5 7 -0.000000092 -0.000000398 0.000001228 6 7 0.000000001 -0.000000175 -0.000000562 7 7 0.000000120 0.000000240 0.000001527 8 7 0.000000056 -0.000000416 0.000002108 9 7 -0.000000064 0.000000905 0.000000514 10 6 -0.000000022 0.000000054 -0.000000066 11 6 0.000000017 -0.000000163 -0.000000795 12 6 0.000000021 -0.000000570 0.000000498 13 6 -0.000000019 0.000000232 -0.000000127 14 6 -0.000000009 0.000000486 -0.000001334 15 6 0.000000020 -0.000000466 -0.000000720 16 6 0.000000016 -0.000000283 -0.000000344 17 6 -0.000000033 0.000000969 -0.000000051 18 6 0.000000026 -0.000000565 -0.000000521 19 6 -0.000000007 -0.000000160 -0.000000411 20 6 -0.000000021 0.000001148 -0.000000127 21 6 -0.000000047 -0.000000712 0.000001437 22 6 0.000000025 -0.000001339 -0.000000693 23 6 -0.000000004 0.000000576 -0.000000281 24 6 0.000000003 -0.000000285 -0.000000309 25 6 -0.000000056 0.000000227 0.000002109 26 6 -0.000000011 -0.000000671 -0.000000390 27 6 -0.000000018 0.000000400 -0.000000001 28 6 -0.000000004 -0.000000389 -0.000000101 29 6 -0.000000092 0.000000723 0.000000161 30 6 -0.000000075 0.000000322 0.000000140 31 6 0.000000166 0.000000706 0.000000260 32 1 0.000000009 -0.000000580 -0.000001026 33 1 0.000000013 -0.000000602 0.000000650 34 1 0.000000018 -0.000001078 0.000000310 35 1 -0.000000018 0.000000904 -0.000001132 36 1 -0.000000009 0.000000718 -0.000001400 37 1 -0.000000000 0.000000302 -0.000001873 38 1 -0.000000011 0.000000745 0.000000726 39 1 -0.000000040 0.000001379 0.000000089 40 1 0.000000016 -0.000000581 -0.000000542 41 1 -0.000000040 0.000001690 -0.000000045 42 1 0.000000027 -0.000001227 0.000001224 43 1 0.000000047 -0.000001776 -0.000000699 44 1 0.000000002 0.000000645 0.000002491 45 1 0.000000030 -0.000001200 -0.000000641 46 1 -0.000000010 0.000000708 0.000000053 47 1 0.000000039 -0.000000656 -0.000000251 48 1 -0.000000019 0.000001274 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000702 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 0.000000035 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 85 88 179 DE= 8.64D-12 DEPred=-3.53D-12 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00228 0.00369 0.00420 0.00459 0.00544 Eigenvalues --- 0.00601 0.01097 0.01209 0.01531 0.01665 Eigenvalues --- 0.01781 0.01836 0.01962 0.01990 0.02103 Eigenvalues --- 0.02150 0.02163 0.02177 0.02180 0.02196 Eigenvalues --- 0.02213 0.02220 0.02236 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02441 0.02482 Eigenvalues --- 0.02526 0.03010 0.03341 0.03894 0.04781 Eigenvalues --- 0.04919 0.05109 0.05403 0.05603 0.05686 Eigenvalues --- 0.05753 0.06169 0.06478 0.06842 0.07907 Eigenvalues --- 0.08262 0.08333 0.09234 0.09900 0.12259 Eigenvalues --- 0.13408 0.14247 0.15273 0.15686 0.15714 Eigenvalues --- 0.15910 0.15970 0.15986 0.15995 0.16005 Eigenvalues --- 0.16024 0.16042 0.16132 0.16528 0.16887 Eigenvalues --- 0.17640 0.19156 0.20817 0.21599 0.21924 Eigenvalues --- 0.22472 0.22786 0.22921 0.23540 0.23777 Eigenvalues --- 0.24202 0.24270 0.24552 0.24887 0.25266 Eigenvalues --- 0.25611 0.25894 0.26460 0.27046 0.27205 Eigenvalues --- 0.28295 0.29052 0.29811 0.31390 0.31457 Eigenvalues --- 0.32346 0.33114 0.33898 0.34072 0.34422 Eigenvalues --- 0.34571 0.34624 0.34812 0.34858 0.35273 Eigenvalues --- 0.35415 0.35492 0.35527 0.35642 0.35654 Eigenvalues --- 0.35779 0.35925 0.36112 0.36335 0.36679 Eigenvalues --- 0.37341 0.38936 0.41634 0.42252 0.42798 Eigenvalues --- 0.43000 0.43946 0.44278 0.45968 0.46300 Eigenvalues --- 0.46807 0.47140 0.47538 0.47866 0.48421 Eigenvalues --- 0.48857 0.49515 0.49743 0.50797 0.51618 Eigenvalues --- 0.52979 0.53578 0.55183 0.56284 0.61001 Eigenvalues --- 0.63690 0.66986 1.28182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.60064190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27818693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 -0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 0.00000 0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.646253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719697 2.594772 2 9 0 -3.548510 -0.954863 1.778521 3 9 0 -6.994527 -0.945079 -1.383015 4 8 0 -0.814689 0.222597 -1.278014 5 7 0 -2.097958 2.014387 0.698590 6 7 0 1.549812 -1.063087 0.252818 7 7 0 -1.832675 2.723081 -0.422896 8 7 0 -3.638140 3.568444 0.633392 9 7 0 8.612151 1.019673 -1.665199 10 6 0 -1.509665 -0.228783 -0.144019 11 6 0 -0.881543 -1.592047 0.276932 12 6 0 -1.347345 0.810982 0.992405 13 6 0 -2.997373 -0.431837 -0.467393 14 6 0 -0.813227 -2.562898 -0.906235 15 6 0 0.483073 -1.423729 0.893570 16 6 0 -3.942581 -0.781216 0.494751 17 6 0 -3.470302 -0.266407 -1.769010 18 6 0 2.649743 -0.992351 1.080795 19 6 0 -5.287166 -0.959108 0.221170 20 6 0 -4.810813 -0.435671 -2.096712 21 6 0 -3.181671 2.524957 1.303407 22 6 0 2.404308 -1.311074 2.387672 23 6 0 -5.698473 -0.778911 -1.090288 24 6 0 3.943160 -0.575760 0.505414 25 6 0 -2.782848 3.642511 -0.414570 26 6 0 5.141583 -0.713959 1.215399 27 6 0 3.975164 -0.026255 -0.781543 28 6 0 6.343822 -0.303481 0.662324 29 6 0 5.172802 0.385614 -1.344647 30 6 0 6.363287 0.250373 -0.622615 31 6 0 7.607156 0.675812 -1.200151 32 1 0 -1.539509 -2.010872 1.044097 33 1 0 -0.290335 1.069776 1.080962 34 1 0 -1.705038 0.422716 1.945142 35 1 0 -0.146068 -2.170478 -1.674225 36 1 0 -1.805647 -2.709203 -1.339304 37 1 0 -0.434464 -3.531937 -0.572744 38 1 0 -0.993018 1.173792 -1.371688 39 1 0 -2.753559 -0.004763 -2.537699 40 1 0 -5.985371 -1.226445 1.003840 41 1 0 -5.166825 -0.304919 -3.111217 42 1 0 -3.589817 2.111628 2.214383 43 1 0 3.087510 -1.316025 3.223792 44 1 0 -2.853464 4.391711 -1.189548 45 1 0 5.144377 -1.157878 2.205017 46 1 0 3.046701 0.073304 -1.331485 47 1 0 7.268797 -0.414877 1.216617 48 1 0 5.191311 0.813070 -2.340791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441146 0.000000 3 F 8.740260 4.676584 0.000000 4 O 4.606249 4.266449 6.290062 0.000000 5 N 5.064254 3.476607 6.088342 2.960448 0.000000 6 N 2.560556 5.322816 8.700322 3.096336 4.793306 7 N 5.959195 4.617098 6.404838 2.831950 1.352905 8 N 7.145801 4.666869 5.975209 4.777033 2.188951 9 N 9.352722 12.792173 15.732396 9.468398 11.012874 10 C 3.850641 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126257 6.367304 2.390660 3.829337 12 C 3.656296 2.929388 6.373150 2.405145 1.448424 13 C 5.007414 2.370958 4.132677 2.418573 2.855254 14 C 3.925561 4.156377 6.407272 2.810196 5.017722 15 C 1.747183 4.154110 7.831120 3.018336 4.303531 16 C 5.225522 1.354072 3.587092 3.732833 3.355529 17 C 6.241877 3.614563 3.609674 2.744537 3.629655 18 C 2.536185 6.237513 9.954122 4.363756 5.632692 19 C 6.530951 2.334156 2.342795 4.862820 4.386416 20 C 7.387514 4.108576 2.353183 4.131898 4.601747 21 C 5.927774 3.531212 5.813423 4.191325 1.341984 22 C 1.717087 5.994497 10.133614 5.113838 5.846545 23 C 7.486025 3.589340 1.339051 4.988948 4.895539 24 C 3.984185 7.608524 11.105654 5.143454 6.575810 25 C 7.091305 5.150897 6.302548 4.039183 2.087819 26 C 4.712211 8.711651 12.413313 6.524679 7.753833 27 C 4.967134 8.001370 11.024524 4.821940 6.575548 28 C 6.085796 9.976394 13.509501 7.435453 8.754283 29 C 6.286280 9.360147 12.239939 5.990081 7.726038 30 C 6.763713 10.269458 13.432741 7.207889 8.743569 31 C 8.195603 11.661067 14.692511 8.434391 9.979290 32 H 2.780063 2.385502 6.064983 3.302415 4.078474 33 H 3.339753 3.898905 7.421389 2.560747 2.075090 34 H 3.322124 2.307353 6.397358 3.349850 2.059537 35 H 4.385147 4.997578 6.963318 2.516117 5.191649 36 H 4.794230 3.979462 5.480741 3.095352 5.152743 37 H 3.836541 4.676221 7.098085 3.839075 5.928340 38 H 5.209732 4.580997 6.364578 0.972290 2.492698 39 H 6.446270 4.490478 4.494808 2.323298 3.870444 40 H 6.937745 2.571416 2.606653 5.834597 5.070320 41 H 8.340404 5.191427 2.595570 4.751841 5.414033 42 H 5.801127 3.097588 5.820376 4.844235 2.129021 43 H 2.454607 6.801177 11.090886 6.153111 6.660133 44 H 8.040612 6.154541 6.757748 4.641761 3.128502 45 H 4.447792 8.705711 12.659868 7.039012 8.048851 46 H 4.889546 7.363836 10.092870 3.864645 5.861443 47 H 6.789965 10.845343 14.507985 8.483650 9.690500 48 H 7.106668 9.822362 12.349213 6.127821 7.988394 6 7 8 9 10 6 N 0.000000 7 N 5.121804 0.000000 8 N 6.964967 2.256122 0.000000 9 N 7.608765 10.655482 12.722004 0.000000 10 C 3.195926 2.982551 4.421958 10.311343 0.000000 11 C 2.488347 4.473783 5.861447 10.036094 1.558918 12 C 3.528830 2.427909 3.602809 10.310091 1.548844 13 C 4.646942 3.363333 4.198162 11.761066 1.535929 14 C 3.029322 5.405041 6.924157 10.111804 2.552272 15 C 1.295592 4.928671 6.478725 8.865632 2.544698 16 C 5.504940 4.192120 4.362505 12.865842 2.575323 17 C 5.470287 3.664817 4.528332 12.151150 2.546785 18 C 1.378549 6.013118 7.780649 6.865787 4.402712 19 C 6.837842 5.089876 4.836108 14.165626 3.864745 20 C 6.809662 4.652814 4.986137 13.508523 3.841014 21 C 6.030318 2.199810 1.321419 12.254499 3.531818 22 C 2.312847 6.490433 7.962310 7.771451 4.785394 23 C 7.377149 5.258684 5.110337 14.434659 4.329455 24 C 2.455485 6.715979 8.641002 5.390403 5.502313 25 C 6.431175 1.322215 1.354708 11.759650 4.084252 26 C 3.734873 7.945913 9.785768 4.831994 6.806064 27 C 2.833242 6.435718 8.537348 4.834921 5.525469 28 C 4.871060 8.785948 10.706643 3.509048 7.895127 29 C 4.216241 7.442451 9.574745 3.511966 6.817210 30 C 5.065679 8.563175 10.612054 2.595417 7.902026 31 C 6.467326 9.690503 11.755249 1.159536 9.222263 32 H 3.326909 4.964708 5.975090 10.935295 2.142044 33 H 2.936166 2.715477 4.201364 9.316554 2.161851 34 H 3.957982 3.303872 3.918313 10.946931 2.197092 35 H 2.795679 5.325165 7.103161 9.321134 2.823315 36 H 4.062469 5.509105 6.830697 11.069834 2.769259 37 H 3.273243 6.411138 7.882495 10.185865 3.500098 38 H 3.756146 2.001381 4.092845 9.610888 1.934247 39 H 5.236988 3.572331 4.858612 11.445090 2.706873 40 H 7.574279 5.905862 5.351419 15.008546 4.727035 41 H 7.550150 5.245227 5.600171 13.917819 4.710083 42 H 6.351563 3.227485 2.150390 12.850352 3.920028 43 H 3.354874 7.336275 8.706468 7.738177 5.801574 44 H 7.157101 2.100975 2.148626 11.960653 4.924215 45 H 4.091572 8.405178 10.096571 5.634337 7.117406 46 H 2.458064 5.626291 7.795117 5.655193 4.718241 47 H 5.835741 9.765837 11.626189 3.488179 8.885232 48 H 4.848431 7.527472 9.715814 3.493030 7.128418 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863937 4.489798 17 C 3.555963 3.645974 1.394717 3.616393 4.904885 18 C 3.670941 4.385947 5.882260 4.290346 2.217115 19 C 4.451206 4.387506 2.448527 4.884600 5.827834 20 C 4.733978 4.805455 2.437880 4.682203 6.159810 21 C 4.826382 2.529662 3.451425 6.031445 5.402818 22 C 3.915480 4.530429 6.172731 4.771731 2.436427 23 C 5.072799 5.079142 2.793636 5.204048 6.524031 24 C 4.935869 5.490870 7.009854 5.344594 3.583562 25 C 5.611928 3.472435 4.080334 6.529031 6.168003 26 C 6.158718 6.669435 8.315888 6.586325 4.723248 27 C 5.211495 5.672474 6.991385 5.420221 4.117480 28 C 7.349478 7.778498 9.410136 7.667379 5.971333 29 C 6.572348 6.939385 8.257697 6.687187 5.502445 30 C 7.529360 7.897874 9.386770 7.713449 6.299076 31 C 8.909712 9.220014 10.687369 9.026543 7.716496 32 H 1.094018 2.828862 2.627418 2.153141 2.111452 33 H 2.842762 1.091827 3.461257 4.173571 2.617412 34 H 2.742323 1.089220 2.867179 4.223692 3.050080 35 H 2.163913 4.176492 3.550951 1.090368 2.747185 36 H 2.171227 4.247189 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726993 38 H 3.221838 2.417874 2.722725 3.769857 3.749314 39 H 3.734443 3.886452 2.127910 3.601475 4.925734 40 H 5.168280 5.065819 3.424042 5.673233 6.472391 41 H 5.612477 5.716064 3.422344 5.377196 7.015084 42 H 4.980530 2.865937 3.743278 6.268884 5.552633 43 H 4.951116 5.401035 7.171641 5.816147 3.496374 44 H 6.468725 4.455439 4.879430 7.253236 7.020769 45 H 6.341745 6.891247 8.599826 6.866369 4.849570 46 H 4.559770 5.025164 6.126390 4.693554 3.710009 47 H 8.288352 8.705797 10.403385 8.627839 6.867911 48 H 7.036805 7.339225 8.491993 7.036305 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621689 6.789944 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487648 4.161102 6.813693 4.212251 4.793770 22 C 6.644313 7.271890 1.367388 7.998524 8.540140 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888424 7.760678 1.475648 9.242654 9.133604 25 C 4.662746 4.193655 7.295966 5.277373 4.855287 26 C 9.112952 9.125326 2.510954 10.478902 10.492746 27 C 8.055407 7.514502 2.481610 9.363034 8.893294 28 C 10.298854 10.110875 3.780989 11.657802 11.491546 29 C 9.372037 8.678045 3.761301 10.661659 10.045530 30 C 10.417466 9.913666 4.270408 11.743418 11.291773 31 C 11.764015 11.132002 5.706262 13.075039 12.499806 32 H 2.754740 3.832061 4.311445 3.978486 4.800768 33 H 4.136268 4.474362 3.591160 5.461129 5.727015 34 H 2.925694 4.169649 4.659788 4.208700 5.169066 35 H 4.587812 3.832101 4.098131 5.611668 4.994787 36 H 3.412826 2.987135 5.353032 4.197486 3.843649 37 H 4.583983 4.616390 4.323889 5.549637 5.573309 38 H 4.000697 2.892918 4.896586 5.052342 4.206137 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638629 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383803 4.640771 7.060582 4.035258 5.154134 43 H 7.560150 8.308710 2.211073 8.903837 9.563801 44 H 5.548172 4.734378 8.026698 6.045187 5.287511 45 H 9.254172 9.528920 2.741254 10.620370 10.868867 46 H 7.274298 6.540502 2.666888 8.539903 7.911078 47 H 11.240565 11.147388 4.656993 12.607113 12.525796 48 H 9.695877 8.747328 4.628862 10.931730 10.082728 21 22 23 24 25 21 C 0.000000 22 C 6.862502 0.000000 23 C 4.793706 8.833712 0.000000 24 C 7.811175 2.540009 9.774897 0.000000 25 C 2.087925 7.700465 5.339142 7.992457 0.000000 26 C 8.931679 3.037012 11.082745 1.399785 9.188702 27 C 7.878832 3.763280 9.707784 1.399729 7.698392 28 C 9.957212 4.417221 12.178446 2.421144 10.001333 29 C 9.021430 4.947071 10.936427 2.420535 8.646664 30 C 9.999476 5.212817 12.114628 2.794989 9.757135 31 C 11.228799 6.624939 13.385367 4.230869 10.833773 32 H 4.830910 4.224761 4.834285 5.692924 5.969451 33 H 3.244512 3.825839 6.113912 4.578376 3.881778 34 H 2.647959 4.482029 5.158029 5.913705 4.134851 35 H 6.334690 4.872577 5.753837 4.900585 6.506165 36 H 6.022774 5.793862 4.352256 6.403385 6.492637 37 H 6.910359 4.664217 5.962952 5.391196 7.550671 38 H 3.711063 5.643507 5.102308 5.563299 3.195957 39 H 4.619184 7.250470 3.371472 7.377846 4.220325 40 H 4.692919 8.503462 2.160548 9.962306 5.997897 41 H 5.606955 9.411280 2.142773 9.805366 5.342046 42 H 1.080417 6.904670 4.870574 8.178532 3.147410 43 H 7.598925 1.079762 9.802718 2.944437 8.502110 44 H 3.131663 8.541805 5.902479 8.587361 1.080221 45 H 9.148730 2.750420 11.338874 2.161119 9.630518 46 H 7.193461 4.020112 8.789910 2.144556 6.896638 47 H 10.856448 5.083089 13.175903 3.404638 10.961695 48 H 9.290725 5.885383 11.076351 3.404059 8.677746 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138671 8.075137 7.516938 8.387213 33 H 5.718874 4.781704 6.787720 6.016438 6.916957 34 H 6.978594 6.316730 8.182734 7.624223 8.468822 35 H 6.199245 4.730659 7.145895 5.910381 7.024109 36 H 7.666258 6.397428 8.729711 7.633915 8.718040 37 H 6.498520 5.637218 7.608777 6.883638 7.779317 38 H 6.920257 5.145018 7.755563 6.216051 7.451781 39 H 8.770517 6.954154 9.648405 8.025146 9.319309 40 H 11.140759 10.190207 12.368407 11.516030 12.542556 41 H 11.187055 9.438273 12.113406 10.512159 11.808682 42 H 9.231428 8.412792 10.340156 9.614017 10.515566 43 H 2.935191 4.300483 4.264966 5.302326 5.289534 44 H 9.786339 8.143406 10.491155 8.971835 10.120306 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229766 3.324483 0.000000 34 H 9.832288 2.600314 1.779572 0.000000 35 H 8.272763 3.058828 4.255716 4.717505 0.000000 36 H 10.003927 2.497818 4.736512 4.539452 1.776682 37 H 9.097606 2.479705 4.891961 4.857303 1.774825 38 H 8.616287 4.034446 2.553443 3.474543 3.463090 39 H 10.468841 4.281081 4.507417 4.623634 3.497845 40 H 13.900826 4.514714 6.141011 4.682631 6.493127 41 H 12.953324 5.773590 6.576040 6.170915 5.545562 42 H 11.793762 4.750616 3.640972 2.545056 6.731799 43 H 6.630679 5.161704 4.657640 5.256109 5.930994 44 H 11.101018 6.907150 4.770754 5.186336 7.115282 45 H 4.585071 6.837373 5.980138 7.034224 6.637974 46 H 4.601958 5.569605 4.236587 5.782507 3.917372 47 H 2.672987 8.953391 7.704744 9.042236 8.149805 48 H 2.675109 8.045872 6.467050 8.129036 6.150893 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967249 4.805641 0.000000 39 H 3.106233 4.656201 2.418280 0.000000 40 H 5.015874 6.213975 6.027260 4.947688 0.000000 41 H 4.496419 6.265201 4.757438 2.498573 4.295687 42 H 6.249190 7.040892 4.525794 5.268844 4.283319 43 H 6.834162 5.632783 6.630862 8.308566 9.340952 44 H 7.179369 8.307600 3.721484 4.599617 6.795842 45 H 7.954348 6.669001 7.476438 9.284419 11.194589 46 H 5.593540 5.068724 4.187125 5.924868 9.419205 47 H 9.702690 8.500476 8.802317 10.710308 13.280696 48 H 7.897265 7.324918 6.270183 7.989279 11.843327 41 42 43 44 45 41 H 0.000000 42 H 6.057117 0.000000 43 H 10.454125 7.573270 0.000000 44 H 5.576987 4.162659 9.346176 0.000000 45 H 11.632316 9.326088 2.300786 10.309534 0.000000 46 H 8.412640 7.795596 4.762610 7.313052 4.292191 47 H 13.167647 11.193225 4.724827 11.460938 2.458078 48 H 10.446742 9.977178 6.318514 8.879777 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832798 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0776841717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0355006497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2467 1008. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000009 -0.000001335 -0.000000813 2 9 0.000000006 -0.000000996 -0.000000424 3 9 -0.000000001 0.000000725 -0.000000364 4 8 -0.000000092 0.000000717 0.000000149 5 7 0.000000321 -0.000000460 0.000001091 6 7 0.000000237 -0.000000106 -0.000000593 7 7 -0.000000375 0.000000146 0.000001527 8 7 -0.000000171 -0.000000304 0.000001766 9 7 0.000000112 0.000000959 0.000000465 10 6 0.000000061 0.000000007 -0.000000031 11 6 -0.000000057 -0.000000203 -0.000000819 12 6 -0.000000045 -0.000000520 0.000000588 13 6 0.000000054 0.000000272 -0.000000231 14 6 -0.000000030 0.000000477 -0.000001345 15 6 0.000000024 -0.000000616 -0.000000701 16 6 0.000000017 -0.000000293 -0.000000187 17 6 -0.000000069 0.000000919 -0.000000116 18 6 -0.000000043 -0.000000540 -0.000000490 19 6 -0.000000002 -0.000000145 -0.000000381 20 6 0.000000031 0.000001158 -0.000000110 21 6 0.000000101 -0.000000759 0.000001628 22 6 0.000000105 -0.000001397 -0.000000795 23 6 -0.000000028 0.000000611 -0.000000406 24 6 -0.000000088 -0.000000237 -0.000000329 25 6 0.000000240 0.000000384 0.000002169 26 6 -0.000000021 -0.000000741 -0.000000372 27 6 -0.000000021 0.000000428 0.000000025 28 6 0.000000109 -0.000000322 -0.000000222 29 6 -0.000000037 0.000000728 0.000000216 30 6 0.000000086 0.000000353 0.000000101 31 6 -0.000000309 0.000000550 0.000000444 32 1 -0.000000009 -0.000000584 -0.000001042 33 1 -0.000000027 -0.000000578 0.000000628 34 1 0.000000041 -0.000001129 0.000000381 35 1 0.000000007 0.000000916 -0.000001136 36 1 -0.000000019 0.000000738 -0.000001397 37 1 -0.000000010 0.000000316 -0.000001857 38 1 0.000000011 0.000000741 0.000000702 39 1 -0.000000045 0.000001332 0.000000093 40 1 -0.000000007 -0.000000567 -0.000000511 41 1 -0.000000024 0.000001676 -0.000000024 42 1 -0.000000015 -0.000001271 0.000001378 43 1 0.000000018 -0.000001763 -0.000000736 44 1 -0.000000043 0.000000605 0.000002504 45 1 0.000000024 -0.000001221 -0.000000688 46 1 0.000000029 0.000000725 0.000000086 47 1 0.000000003 -0.000000680 -0.000000274 48 1 -0.000000039 0.000001289 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002504 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000051 Search for a local minimum. Step number 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 83 85 88 180 DE= -1.27D-11 DEPred=-8.65D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00364 0.00417 0.00466 0.00535 Eigenvalues --- 0.00613 0.01105 0.01235 0.01531 0.01664 Eigenvalues --- 0.01780 0.01837 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02165 0.02177 0.02182 0.02195 Eigenvalues --- 0.02213 0.02222 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02438 0.02491 Eigenvalues --- 0.02526 0.03008 0.03344 0.03892 0.04786 Eigenvalues --- 0.04925 0.05109 0.05410 0.05603 0.05686 Eigenvalues --- 0.05762 0.06168 0.06490 0.06882 0.08005 Eigenvalues --- 0.08275 0.08339 0.09235 0.09990 0.12302 Eigenvalues --- 0.13488 0.14291 0.15275 0.15680 0.15726 Eigenvalues --- 0.15915 0.15970 0.15987 0.15995 0.16005 Eigenvalues --- 0.16024 0.16044 0.16132 0.16537 0.16889 Eigenvalues --- 0.17637 0.19213 0.20863 0.21601 0.21924 Eigenvalues --- 0.22460 0.22803 0.22908 0.23564 0.23811 Eigenvalues --- 0.24223 0.24278 0.24549 0.24884 0.25290 Eigenvalues --- 0.25626 0.25903 0.26457 0.27046 0.27193 Eigenvalues --- 0.28384 0.29215 0.29823 0.31386 0.31445 Eigenvalues --- 0.32513 0.33144 0.33983 0.34034 0.34420 Eigenvalues --- 0.34569 0.34636 0.34835 0.34862 0.35281 Eigenvalues --- 0.35416 0.35494 0.35533 0.35642 0.35653 Eigenvalues --- 0.35772 0.35920 0.36124 0.36359 0.36758 Eigenvalues --- 0.37410 0.38924 0.41788 0.42505 0.42780 Eigenvalues --- 0.43038 0.43898 0.44291 0.45984 0.46300 Eigenvalues --- 0.46802 0.47151 0.47531 0.47858 0.48401 Eigenvalues --- 0.48828 0.49545 0.49852 0.50811 0.51667 Eigenvalues --- 0.52997 0.53582 0.55215 0.56322 0.61241 Eigenvalues --- 0.63703 0.67059 1.28169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.12781798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44464324D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 0.00000 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0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 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0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 -0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 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 0.000028 0.000004 NO Predicted change in Energy=-1.350336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719716 2.594767 2 9 0 -3.548503 -0.954835 1.778531 3 9 0 -6.994535 -0.945068 -1.382988 4 8 0 -0.814692 0.222577 -1.278031 5 7 0 -2.097941 2.014386 0.698571 6 7 0 1.549809 -1.063095 0.252816 7 7 0 -1.832671 2.723067 -0.422926 8 7 0 -3.638115 3.568452 0.633379 9 7 0 8.612140 1.019720 -1.665171 10 6 0 -1.509662 -0.228792 -0.144028 11 6 0 -0.881546 -1.592056 0.276928 12 6 0 -1.347329 0.810980 0.992388 13 6 0 -2.997373 -0.431840 -0.467393 14 6 0 -0.813234 -2.562912 -0.906235 15 6 0 0.483070 -1.423742 0.893566 16 6 0 -3.942579 -0.781200 0.494761 17 6 0 -3.470308 -0.266425 -1.769009 18 6 0 2.649739 -0.992362 1.080793 19 6 0 -5.287166 -0.959086 0.221188 20 6 0 -4.810821 -0.435684 -2.096703 21 6 0 -3.181642 2.524969 1.303399 22 6 0 2.404306 -1.311093 2.387668 23 6 0 -5.698479 -0.778905 -1.090270 24 6 0 3.943155 -0.575762 0.505417 25 6 0 -2.782837 3.642504 -0.414595 26 6 0 5.141582 -0.713992 1.215390 27 6 0 3.975154 -0.026215 -0.781523 28 6 0 6.343819 -0.303501 0.662321 29 6 0 5.172790 0.385666 -1.344621 30 6 0 6.363279 0.250395 -0.622600 31 6 0 7.607146 0.675848 -1.200129 32 1 0 -1.539514 -2.010876 1.044094 33 1 0 -0.290318 1.069772 1.080933 34 1 0 -1.705015 0.422722 1.945130 35 1 0 -0.146071 -2.170499 -1.674225 36 1 0 -1.805654 -2.709212 -1.339306 37 1 0 -0.434479 -3.531952 -0.572739 38 1 0 -0.993018 1.173772 -1.371711 39 1 0 -2.753566 -0.004797 -2.537705 40 1 0 -5.985370 -1.226408 1.003866 41 1 0 -5.166837 -0.304944 -3.111208 42 1 0 -3.589778 2.111652 2.214385 43 1 0 3.087507 -1.316045 3.223788 44 1 0 -2.853460 4.391696 -1.189580 45 1 0 5.144379 -1.157946 2.204992 46 1 0 3.046688 0.073367 -1.331456 47 1 0 7.268798 -0.414922 1.216604 48 1 0 5.191295 0.813155 -2.340751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441142 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606259 4.266449 6.290061 0.000000 5 N 5.064262 3.476595 6.088340 2.960449 0.000000 6 N 2.560557 5.322811 8.700322 3.096338 4.793294 7 N 5.959209 4.617082 6.404824 2.831949 1.352905 8 N 7.145806 4.666853 5.975211 4.777037 2.188951 9 N 9.352720 12.792153 15.732398 9.468394 11.012832 10 C 3.850646 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656303 2.929383 6.373151 2.405145 1.448424 13 C 5.007413 2.370958 4.132677 2.418572 2.855253 14 C 3.925557 4.156390 6.407277 2.810193 5.017722 15 C 1.747183 4.154108 7.831118 3.018341 4.303529 16 C 5.225518 1.354072 3.587092 3.732832 3.355522 17 C 6.241875 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237503 9.954119 4.363761 5.632681 19 C 6.530946 2.334156 2.342795 4.862819 4.386410 20 C 7.387510 4.108576 2.353183 4.131897 4.601751 21 C 5.927776 3.531200 5.813432 4.191330 1.341984 22 C 1.717087 5.994489 10.133609 5.113848 5.846545 23 C 7.486020 3.589341 1.339051 4.988947 4.895538 24 C 3.984184 7.608511 11.105652 5.143455 6.575790 25 C 7.091316 5.150880 6.302539 4.039186 2.087819 26 C 4.712210 8.711642 12.413311 6.524684 7.753827 27 C 4.967132 8.001351 11.024524 4.821933 6.575500 28 C 6.085795 9.976382 13.509500 7.435456 8.754269 29 C 6.286278 9.360126 12.239940 5.990073 7.725988 30 C 6.763711 10.269441 13.432741 7.207887 8.743534 31 C 8.195600 11.661048 14.692512 8.434387 9.979251 32 H 2.780063 2.385509 6.064976 3.302415 4.078475 33 H 3.339771 3.898902 7.421389 2.560745 2.075089 34 H 3.322123 2.307350 6.397363 3.349851 2.059538 35 H 4.385142 4.997590 6.963330 2.516115 5.191649 36 H 4.794228 3.979481 5.480748 3.095342 5.152741 37 H 3.836535 4.676233 7.098086 3.839074 5.928339 38 H 5.209745 4.580993 6.364575 0.972290 2.492700 39 H 6.446269 4.490478 4.494808 2.323297 3.870455 40 H 6.937738 2.571416 2.606653 5.834597 5.070311 41 H 8.340399 5.191427 2.595570 4.751840 5.414040 42 H 5.801123 3.097581 5.820395 4.844241 2.129021 43 H 2.454608 6.801167 11.090879 6.153121 6.660133 44 H 8.040625 6.154523 6.757733 4.641762 3.128502 45 H 4.447792 8.705706 12.659864 7.039021 8.048863 46 H 4.889544 7.363814 10.092870 3.864631 5.861379 47 H 6.789965 10.845333 14.507984 8.483655 9.690494 48 H 7.106666 9.822339 12.349215 6.127809 7.988328 6 7 8 9 10 6 N 0.000000 7 N 5.121798 0.000000 8 N 6.964956 2.256122 0.000000 9 N 7.608765 10.655451 12.721954 0.000000 10 C 3.195921 2.982547 4.421960 10.311331 0.000000 11 C 2.488347 4.473781 5.861448 10.036095 1.558918 12 C 3.528815 2.427909 3.602809 10.310055 1.548845 13 C 4.646940 3.363324 4.198164 11.761059 1.535929 14 C 3.029327 5.405036 6.924160 10.111821 2.552272 15 C 1.295592 4.928674 6.478724 8.865632 2.544698 16 C 5.504937 4.192105 4.362497 12.865830 2.575323 17 C 5.470286 3.664814 4.528345 12.151152 2.546784 18 C 1.378549 6.013117 7.780637 6.865786 4.402709 19 C 6.837840 5.089860 4.836101 14.165618 3.864744 20 C 6.809662 4.652807 4.986149 13.508527 3.841014 21 C 6.030304 2.199810 1.321419 12.254448 3.531821 22 C 2.312847 6.490443 7.962307 7.771448 4.785395 23 C 7.377148 5.258671 5.110339 14.434659 4.329455 24 C 2.455484 6.715970 8.640980 5.390402 5.502307 25 C 6.431168 1.322214 1.354708 11.759611 4.084252 26 C 3.734870 7.945920 9.785762 4.831994 6.806062 27 C 2.833244 6.435679 8.537297 4.834920 5.525454 28 C 4.871059 8.785947 10.706628 3.509047 7.895122 29 C 4.216243 7.442409 9.574689 3.511966 6.817195 30 C 5.065679 8.563152 10.612015 2.595417 7.902016 31 C 6.467326 9.690474 11.755204 1.159536 9.222251 32 H 3.326910 4.964705 5.975090 10.935297 2.142043 33 H 2.936149 2.715479 4.201363 9.316510 2.161850 34 H 3.957962 3.303872 3.918314 10.946889 2.197093 35 H 2.795682 5.325163 7.103166 9.321150 2.823316 36 H 4.062473 5.509095 6.830699 11.069849 2.769257 37 H 3.273255 6.411135 7.882496 10.185894 3.500098 38 H 3.756146 2.001381 4.092849 9.610875 1.934247 39 H 5.236987 3.572335 4.858632 11.445096 2.706873 40 H 7.574277 5.905844 5.351406 15.008536 4.727035 41 H 7.550151 5.245224 5.600189 13.917829 4.710083 42 H 6.351545 3.227485 2.150391 12.850294 3.920034 43 H 3.354874 7.336287 8.706465 7.738171 5.801575 44 H 7.157097 2.100975 2.148626 11.960619 4.924214 45 H 4.091567 8.405203 10.096584 5.634337 7.117407 46 H 2.458070 5.626231 7.795049 5.655193 4.718221 47 H 5.835738 9.765846 11.626184 3.488178 8.885230 48 H 4.848435 7.527410 9.715739 3.493030 7.128399 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863947 4.489797 17 C 3.555959 3.645978 1.394717 3.616389 4.904883 18 C 3.670941 4.385934 5.882257 4.290349 2.217115 19 C 4.451207 4.387505 2.448527 4.884610 5.827832 20 C 4.733975 4.805458 2.437880 4.682201 6.159809 21 C 4.826384 2.529662 3.451432 6.031449 5.402814 22 C 3.915480 4.530427 6.172730 4.771731 2.436427 23 C 5.072798 5.079143 2.793636 5.204053 6.524029 24 C 4.935869 5.490848 7.009850 5.344601 3.583562 25 C 5.611928 3.472436 4.080330 6.529030 6.168005 26 C 6.158716 6.669426 8.315886 6.586322 4.723246 27 C 5.211498 5.672432 6.991376 5.420244 4.117482 28 C 7.349477 7.778482 9.410133 7.667380 5.971331 29 C 6.572351 6.939342 8.257688 6.687210 5.502446 30 C 7.529361 7.897843 9.386764 7.713462 6.299076 31 C 8.909713 9.219980 10.687362 9.026558 7.716495 32 H 1.094018 2.828866 2.627413 2.153141 2.111453 33 H 2.842763 1.091827 3.461257 4.173568 2.617412 34 H 2.742322 1.089221 2.867182 4.223692 3.050071 35 H 2.163913 4.176490 3.550958 1.090368 2.747183 36 H 2.171226 4.247188 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726995 38 H 3.221839 2.417875 2.722723 3.769854 3.749319 39 H 3.734436 3.886457 2.127910 3.601463 4.925732 40 H 5.168283 5.065817 3.424042 5.673246 6.472389 41 H 5.612472 5.716067 3.422344 5.377191 7.015082 42 H 4.980533 2.865937 3.743290 6.268892 5.552626 43 H 4.951116 5.401033 7.171639 5.816146 3.496374 44 H 6.468724 4.455439 4.879423 7.253233 7.020773 45 H 6.341739 6.891252 8.599825 6.866354 4.849566 46 H 4.559776 5.025108 6.126378 4.693589 3.710012 47 H 8.288350 8.705788 10.403384 8.627835 6.867909 48 H 7.036810 7.339171 8.491983 7.036337 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621683 6.789943 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487646 4.161118 6.813676 4.212251 4.793786 22 C 6.644308 7.271890 1.367388 7.998518 8.540139 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888416 7.760678 1.475648 9.242648 9.133604 25 C 4.662734 4.193660 7.295962 5.277359 4.855288 26 C 9.112947 9.125327 2.510953 10.478898 10.492746 27 C 8.055395 7.514501 2.481610 9.363026 8.893296 28 C 10.298848 10.110877 3.780989 11.657797 11.491548 29 C 9.372025 8.678045 3.761300 10.661651 10.045533 30 C 10.417456 9.913667 4.270407 11.743411 11.291775 31 C 11.764004 11.132003 5.706261 13.075031 12.499810 32 H 2.754739 3.832052 4.311446 3.978483 4.800758 33 H 4.136267 4.474363 3.591147 5.461128 5.727016 34 H 2.925695 4.169654 4.659767 4.208703 5.169072 35 H 4.587824 3.832105 4.098132 5.611682 4.994793 36 H 3.412840 2.987126 5.353035 4.197500 3.843645 37 H 4.583990 4.616382 4.323898 5.549643 5.573303 38 H 4.000693 2.892918 4.896591 5.052338 4.206135 39 H 3.348493 1.083079 6.577577 3.865397 2.147660 40 H 2.151835 3.864705 8.638623 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383809 4.640792 7.060560 4.035268 5.154157 43 H 7.560143 8.308710 2.211072 8.903830 9.563799 44 H 5.548156 4.734378 8.026698 6.045169 5.287507 45 H 9.254168 9.528920 2.741253 10.620365 10.868865 46 H 7.274284 6.540500 2.666888 8.539894 7.911079 47 H 11.240560 11.147391 4.656993 12.607109 12.525798 48 H 9.695863 8.747328 4.628862 10.931721 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793714 8.833707 0.000000 24 C 7.811149 2.540008 9.774895 0.000000 25 C 2.087925 7.700471 5.339134 7.992444 0.000000 26 C 8.931667 3.037013 11.082743 1.399785 9.188706 27 C 7.878780 3.763276 9.707782 1.399728 7.698349 28 C 9.957191 4.417220 12.178445 2.421144 10.001328 29 C 9.021373 4.947068 10.936425 2.420534 8.646615 30 C 9.999434 5.212814 12.114626 2.794988 9.757106 31 C 11.228751 6.624936 13.385366 4.230869 10.833737 32 H 4.830912 4.224761 4.834278 5.692924 5.969450 33 H 3.244510 3.825843 6.113912 4.578351 3.881779 34 H 2.647960 4.482016 5.158034 5.913676 4.134852 35 H 6.334695 4.872574 5.753848 4.900591 6.506167 36 H 6.022780 5.793861 4.352262 6.403390 6.492632 37 H 6.910362 4.664218 5.962953 5.391211 7.550670 38 H 3.711068 5.643518 5.102304 5.563298 3.195960 39 H 4.619204 7.250472 3.371472 7.377849 4.220339 40 H 4.692914 8.503454 2.160548 9.962298 5.997879 41 H 5.606974 9.411279 2.142773 9.805369 5.342052 42 H 1.080417 6.904654 4.870593 8.178498 3.147411 43 H 7.598916 1.079762 9.802712 2.944435 8.502117 44 H 3.131663 8.541815 5.902466 8.587353 1.080221 45 H 9.148736 2.750423 11.338870 2.161119 9.630541 46 H 7.193393 4.020108 8.789907 2.144556 6.896574 47 H 10.856435 5.083089 13.175902 3.404638 10.961700 48 H 9.290652 5.885379 11.076350 3.404058 8.677677 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138674 8.075137 7.516941 8.387214 33 H 5.718866 4.781650 6.787702 6.016383 6.916918 34 H 6.978576 6.316684 8.182710 7.624175 8.468784 35 H 6.199238 4.730683 7.145894 5.910406 7.024121 36 H 7.666254 6.397447 8.729712 7.633936 8.718051 37 H 6.498520 5.637255 7.608784 6.883676 7.779341 38 H 6.920265 5.145000 7.755567 6.216031 7.451772 39 H 8.770521 6.954157 9.648410 8.025150 9.319314 40 H 11.140753 10.190197 12.368400 11.516020 12.542546 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231408 8.412736 10.340127 9.613956 10.515517 43 H 2.935192 4.300476 4.264965 5.302319 5.289529 44 H 9.786349 8.143367 10.491157 8.971790 10.120283 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229724 3.324491 0.000000 34 H 9.832247 2.600318 1.779572 0.000000 35 H 8.272777 3.058828 4.255709 4.717503 0.000000 36 H 10.003939 2.497819 4.736509 4.539456 1.776682 37 H 9.097633 2.479704 4.891961 4.857302 1.774825 38 H 8.616275 4.034446 2.553443 3.474544 3.463089 39 H 10.468846 4.281070 4.507419 4.623640 3.497842 40 H 13.900815 4.514714 6.141009 4.682633 6.493142 41 H 12.953332 5.773579 6.576042 6.170921 5.545567 42 H 11.793708 4.750620 3.640969 2.545056 6.731806 43 H 6.630673 5.161704 4.657645 5.256096 5.930991 44 H 11.100988 6.907147 4.770755 5.186337 7.115283 45 H 4.585071 6.837368 5.980148 7.034219 6.637955 46 H 4.601957 5.569610 4.236514 5.782451 3.917414 47 H 2.672986 8.953390 7.704736 9.042218 8.149798 48 H 2.675109 8.045876 6.466982 8.128979 6.150929 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805639 0.000000 39 H 3.106213 4.656188 2.418283 0.000000 40 H 5.015893 6.213985 6.027255 4.947688 0.000000 41 H 4.496409 6.265191 4.757437 2.498574 4.295687 42 H 6.249203 7.040898 4.525800 5.268867 4.283323 43 H 6.834162 5.632784 6.630875 8.308569 9.340942 44 H 7.179360 8.307597 3.721485 4.599627 6.795819 45 H 7.954334 6.668984 7.476454 9.284420 11.194584 46 H 5.593570 5.068777 4.187092 5.924870 9.419194 47 H 9.702686 8.500476 8.802325 10.710313 13.280690 48 H 7.897294 7.324968 6.270152 7.989284 11.843315 41 42 43 44 45 41 H 0.000000 42 H 6.057143 0.000000 43 H 10.454124 7.573252 0.000000 44 H 5.576988 4.162660 9.346188 0.000000 45 H 11.632315 9.326084 2.300796 10.309563 0.000000 46 H 8.412647 7.795528 4.762602 7.312992 4.292191 47 H 13.167652 11.193203 4.724828 11.460951 2.458079 48 H 10.446753 9.977103 6.318505 8.879709 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832798 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0784809526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0362974147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2619 2174. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000101 -0.000001463 -0.000001120 2 9 0.000000018 -0.000000971 -0.000000454 3 9 -0.000000069 0.000000745 -0.000000400 4 8 0.000000046 0.000000673 0.000000229 5 7 -0.000000440 -0.000000343 0.000001500 6 7 -0.000000511 -0.000000269 -0.000000571 7 7 0.000000475 0.000000169 0.000001719 8 7 0.000000174 -0.000000585 0.000002345 9 7 -0.000000180 0.000000815 0.000000567 10 6 -0.000000168 0.000000070 0.000000030 11 6 0.000000066 -0.000000072 -0.000000763 12 6 0.000000049 -0.000000561 0.000000456 13 6 -0.000000142 0.000000182 -0.000000087 14 6 0.000000022 0.000000463 -0.000001342 15 6 0.000000092 -0.000000435 -0.000000725 16 6 -0.000000004 -0.000000271 -0.000000622 17 6 0.000000195 0.000000984 0.000000240 18 6 0.000000001 -0.000000659 -0.000000549 19 6 0.000000126 -0.000000138 -0.000000392 20 6 -0.000000148 0.000001097 -0.000000180 21 6 0.000000112 -0.000000767 0.000001209 22 6 -0.000000076 -0.000001300 -0.000000322 23 6 0.000000010 0.000000504 -0.000000087 24 6 0.000000224 -0.000000318 -0.000000254 25 6 -0.000000449 0.000000279 0.000001987 26 6 0.000000283 -0.000000567 -0.000000363 27 6 0.000000011 0.000000492 -0.000000242 28 6 -0.000000126 -0.000000328 -0.000000299 29 6 0.000000249 0.000000696 0.000000250 30 6 -0.000000031 0.000000322 0.000000117 31 6 0.000000072 0.000000714 0.000000294 32 1 0.000000094 -0.000000585 -0.000001045 33 1 0.000000028 -0.000000628 0.000000661 34 1 0.000000044 -0.000000985 0.000000149 35 1 -0.000000051 0.000000874 -0.000001104 36 1 0.000000005 0.000000701 -0.000001415 37 1 -0.000000004 0.000000285 -0.000001894 38 1 -0.000000052 0.000000734 0.000000675 39 1 -0.000000007 0.000001451 0.000000058 40 1 0.000000045 -0.000000582 -0.000000602 41 1 -0.000000073 0.000001711 -0.000000123 42 1 0.000000086 -0.000001146 0.000001041 43 1 0.000000097 -0.000001766 -0.000000654 44 1 0.000000014 0.000000695 0.000002450 45 1 -0.000000004 -0.000001168 -0.000000563 46 1 -0.000000122 0.000000679 0.000000009 47 1 -0.000000035 -0.000000629 -0.000000247 48 1 -0.000000045 0.000001201 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002450 RMS 0.000000710 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 0.000000115 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 85 88 181 DE= 2.73D-11 DEPred=-1.35D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00364 0.00463 0.00487 0.00562 Eigenvalues --- 0.00608 0.01105 0.01226 0.01532 0.01671 Eigenvalues --- 0.01777 0.01838 0.01960 0.01991 0.02103 Eigenvalues --- 0.02150 0.02166 0.02176 0.02182 0.02196 Eigenvalues --- 0.02213 0.02223 0.02238 0.02247 0.02276 Eigenvalues --- 0.02284 0.02288 0.02360 0.02443 0.02492 Eigenvalues --- 0.02526 0.03008 0.03345 0.03893 0.04783 Eigenvalues --- 0.04921 0.05117 0.05409 0.05603 0.05686 Eigenvalues --- 0.05758 0.06172 0.06486 0.06892 0.07976 Eigenvalues --- 0.08272 0.08342 0.09236 0.09996 0.12285 Eigenvalues --- 0.13478 0.14233 0.15276 0.15682 0.15723 Eigenvalues --- 0.15916 0.15970 0.15987 0.15996 0.16005 Eigenvalues --- 0.16024 0.16044 0.16133 0.16531 0.16887 Eigenvalues --- 0.17633 0.19181 0.20836 0.21614 0.21924 Eigenvalues --- 0.22464 0.22804 0.22911 0.23556 0.23808 Eigenvalues --- 0.24228 0.24278 0.24546 0.24885 0.25277 Eigenvalues --- 0.25624 0.25902 0.26459 0.27035 0.27180 Eigenvalues --- 0.28354 0.29230 0.29827 0.31378 0.31447 Eigenvalues --- 0.32488 0.33128 0.33973 0.34045 0.34421 Eigenvalues --- 0.34570 0.34636 0.34828 0.34863 0.35272 Eigenvalues --- 0.35416 0.35493 0.35533 0.35641 0.35653 Eigenvalues --- 0.35774 0.35921 0.36124 0.36362 0.36717 Eigenvalues --- 0.37346 0.38933 0.41784 0.42502 0.42785 Eigenvalues --- 0.43031 0.43914 0.44297 0.45933 0.46302 Eigenvalues --- 0.46805 0.47164 0.47540 0.47859 0.48378 Eigenvalues --- 0.48781 0.49518 0.49872 0.50713 0.51641 Eigenvalues --- 0.52941 0.53564 0.55212 0.56306 0.61217 Eigenvalues --- 0.63642 0.66984 1.28150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.72022883D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43226921D-03 Quartic linear search produced a step of -0.77450. 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 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 -0.00000 2.04539 R36 2.61756 0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 0.00000 1.87700 A3 2.09642 0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 0.00000 -0.00000 1.79069 A8 1.78986 0.00000 -0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 0.00000 -0.00000 1.87516 A10 1.90160 0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 -0.00000 0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 -0.00000 -0.00000 -0.00000 0.02638 D103 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D104 -3.11709 -0.00000 -0.00000 -0.00000 -0.00000 -3.11710 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 -0.00000 0.00000 3.12248 D112 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 -0.00000 0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.114325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719692 2.594771 2 9 0 -3.548509 -0.954855 1.778522 3 9 0 -6.994527 -0.945080 -1.383013 4 8 0 -0.814690 0.222598 -1.278016 5 7 0 -2.097960 2.014387 0.698590 6 7 0 1.549814 -1.063087 0.252817 7 7 0 -1.832685 2.723079 -0.422899 8 7 0 -3.638147 3.568440 0.633396 9 7 0 8.612155 1.019668 -1.665195 10 6 0 -1.509664 -0.228782 -0.144020 11 6 0 -0.881542 -1.592045 0.276931 12 6 0 -1.347343 0.810984 0.992403 13 6 0 -2.997372 -0.431836 -0.467394 14 6 0 -0.813226 -2.562896 -0.906237 15 6 0 0.483073 -1.423728 0.893569 16 6 0 -3.942580 -0.781211 0.494752 17 6 0 -3.470301 -0.266411 -1.769011 18 6 0 2.649744 -0.992350 1.080794 19 6 0 -5.287165 -0.959104 0.221171 20 6 0 -4.810812 -0.435675 -2.096712 21 6 0 -3.181672 2.524956 1.303412 22 6 0 2.404308 -1.311071 2.387672 23 6 0 -5.698472 -0.778912 -1.090287 24 6 0 3.943161 -0.575761 0.505414 25 6 0 -2.782861 3.642507 -0.414570 26 6 0 5.141585 -0.713965 1.215398 27 6 0 3.975166 -0.026251 -0.781541 28 6 0 6.343824 -0.303488 0.662324 29 6 0 5.172805 0.385617 -1.344645 30 6 0 6.363290 0.250371 -0.622613 31 6 0 7.607159 0.675809 -1.200149 32 1 0 -1.539508 -2.010871 1.044095 33 1 0 -0.290334 1.069781 1.080956 34 1 0 -1.705032 0.422718 1.945141 35 1 0 -0.146067 -2.170476 -1.674226 36 1 0 -1.805646 -2.709201 -1.339306 37 1 0 -0.434463 -3.531935 -0.572746 38 1 0 -0.993022 1.173793 -1.371692 39 1 0 -2.753558 -0.004770 -2.537701 40 1 0 -5.985371 -1.226437 1.003842 41 1 0 -5.166824 -0.304926 -3.111218 42 1 0 -3.589812 2.111628 2.214390 43 1 0 3.087509 -1.316021 3.223792 44 1 0 -2.853483 4.391705 -1.189549 45 1 0 5.144378 -1.157888 2.205014 46 1 0 3.046703 0.073313 -1.331482 47 1 0 7.268799 -0.414889 1.216615 48 1 0 5.191314 0.813077 -2.340787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740258 4.676584 0.000000 4 O 4.606250 4.266449 6.290062 0.000000 5 N 5.064252 3.476599 6.088339 2.960449 0.000000 6 N 2.560556 5.322818 8.700323 3.096339 4.793309 7 N 5.959196 4.617088 6.404827 2.831950 1.352905 8 N 7.145797 4.666856 5.975203 4.777035 2.188951 9 N 9.352721 12.792173 15.732399 9.468402 11.012879 10 C 3.850640 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367304 2.390661 3.829337 12 C 3.656294 2.929386 6.373151 2.405145 1.448424 13 C 5.007412 2.370958 4.132677 2.418572 2.855252 14 C 3.925562 4.156381 6.407271 2.810196 5.017722 15 C 1.747183 4.154112 7.831119 3.018337 4.303532 16 C 5.225520 1.354072 3.587092 3.732832 3.355524 17 C 6.241875 3.614563 3.609674 2.744536 3.629657 18 C 2.536185 6.237513 9.954121 4.363758 5.632694 19 C 6.530950 2.334156 2.342795 4.862819 4.386411 20 C 7.387512 4.108576 2.353183 4.131898 4.601748 21 C 5.927768 3.531201 5.813424 4.191327 1.341984 22 C 1.717087 5.994497 10.133613 5.113840 5.846545 23 C 7.486023 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608524 11.105655 5.143457 6.575814 25 C 7.091304 5.150884 6.302537 4.039185 2.087819 26 C 4.712210 8.711652 12.413314 6.524682 7.753838 27 C 4.967134 8.001370 11.024526 4.821943 6.575550 28 C 6.085796 9.976394 13.509502 7.435456 8.754289 29 C 6.286279 9.360147 12.239942 5.990084 7.726042 30 C 6.763713 10.269459 13.432743 7.207893 8.743574 31 C 8.195602 11.661067 14.692513 8.434394 9.979296 32 H 2.780063 2.385506 6.064981 3.302415 4.078473 33 H 3.339755 3.898904 7.421389 2.560745 2.075090 34 H 3.322118 2.307353 6.397362 3.349850 2.059537 35 H 4.385147 4.997582 6.963319 2.516117 5.191649 36 H 4.794231 3.979467 5.480741 3.095350 5.152742 37 H 3.836543 4.676226 7.098083 3.839075 5.928339 38 H 5.209734 4.580994 6.364575 0.972290 2.492700 39 H 6.446267 4.490478 4.494808 2.323298 3.870449 40 H 6.937744 2.571416 2.606653 5.834597 5.070314 41 H 8.340401 5.191427 2.595570 4.751840 5.414035 42 H 5.801119 3.097580 5.820383 4.844237 2.129021 43 H 2.454607 6.801176 11.090884 6.153112 6.660132 44 H 8.040612 6.154528 6.757732 4.641762 3.128502 45 H 4.447791 8.705711 12.659867 7.039015 8.048858 46 H 4.889546 7.363836 10.092872 3.864648 5.861443 47 H 6.789965 10.845343 14.507985 8.483653 9.690507 48 H 7.106668 9.822362 12.349217 6.127824 7.988396 6 7 8 9 10 6 N 0.000000 7 N 5.121810 0.000000 8 N 6.964971 2.256122 0.000000 9 N 7.608765 10.655496 12.722015 0.000000 10 C 3.195927 2.982549 4.421958 10.311344 0.000000 11 C 2.488347 4.473783 5.861446 10.036094 1.558918 12 C 3.528831 2.427909 3.602809 10.310091 1.548845 13 C 4.646943 3.363326 4.198159 11.761068 1.535929 14 C 3.029322 5.405039 6.924156 10.111805 2.552272 15 C 1.295592 4.928674 6.478726 8.865632 2.544698 16 C 5.504941 4.192110 4.362496 12.865843 2.575323 17 C 5.470287 3.664813 4.528335 12.151154 2.546784 18 C 1.378549 6.013125 7.780652 6.865787 4.402713 19 C 6.837843 5.089865 4.836098 14.165628 3.864744 20 C 6.809662 4.652807 4.986138 13.508526 3.841014 21 C 6.030320 2.199810 1.321419 12.254504 3.531818 22 C 2.312847 6.490438 7.962310 7.771450 4.785394 23 C 7.377149 5.258674 5.110332 14.434662 4.329455 24 C 2.455485 6.715989 8.641008 5.390403 5.502314 25 C 6.431181 1.322215 1.354708 11.759666 4.084251 26 C 3.734872 7.945925 9.785776 4.831994 6.806066 27 C 2.833242 6.435726 8.537352 4.834921 5.525470 28 C 4.871060 8.785962 10.706653 3.509047 7.895128 29 C 4.216241 7.442461 9.574752 3.511966 6.817211 30 C 5.065679 8.563187 10.612063 2.595417 7.902028 31 C 6.467326 9.690516 11.755259 1.159536 9.222264 32 H 3.326909 4.964706 5.975087 10.935295 2.142043 33 H 2.936168 2.715478 4.201364 9.316554 2.161850 34 H 3.957979 3.303872 3.918313 10.946928 2.197092 35 H 2.795678 5.325165 7.103162 9.321135 2.823315 36 H 4.062469 5.509101 6.830695 11.069835 2.769258 37 H 3.273243 6.411137 7.882493 10.185865 3.500098 38 H 3.756151 2.001382 4.092848 9.610896 1.934247 39 H 5.236987 3.572331 4.858619 11.445094 2.706873 40 H 7.574281 5.905850 5.351405 15.008548 4.727035 41 H 7.550150 5.245223 5.600175 13.917823 4.710083 42 H 6.351562 3.227485 2.150390 12.850353 3.920030 43 H 3.354874 7.336280 8.706467 7.738175 5.801573 44 H 7.157108 2.100975 2.148626 11.960674 4.924214 45 H 4.091571 8.405192 10.096579 5.634337 7.117407 46 H 2.458065 5.626296 7.795119 5.655193 4.718242 47 H 5.835740 9.765852 11.626200 3.488179 8.885234 48 H 4.848432 7.527480 9.715820 3.493030 7.128419 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863940 4.489799 17 C 3.555961 3.645976 1.394717 3.616390 4.904884 18 C 3.670941 4.385947 5.882260 4.290346 2.217115 19 C 4.451206 4.387506 2.448527 4.884601 5.827834 20 C 4.733977 4.805457 2.437880 4.682200 6.159809 21 C 4.826382 2.529662 3.451426 6.031445 5.402817 22 C 3.915480 4.530428 6.172731 4.771732 2.436427 23 C 5.072799 5.079143 2.793636 5.204047 6.524031 24 C 4.935869 5.490870 7.009855 5.344594 3.583562 25 C 5.611927 3.472435 4.080328 6.529030 6.168005 26 C 6.158718 6.669436 8.315889 6.586323 4.723247 27 C 5.211496 5.672473 6.991386 5.420223 4.117481 28 C 7.349478 7.778500 9.410137 7.667377 5.971333 29 C 6.572349 6.939384 8.257699 6.687189 5.502445 30 C 7.529360 7.897875 9.386772 7.713449 6.299076 31 C 8.909713 9.220014 10.687371 9.026543 7.716496 32 H 1.094018 2.828863 2.627417 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173571 2.617415 34 H 2.742322 1.089220 2.867182 4.223691 3.050077 35 H 2.163913 4.176492 3.550952 1.090368 2.747184 36 H 2.171226 4.247189 2.714191 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726993 38 H 3.221839 2.417875 2.722723 3.769857 3.749317 39 H 3.734439 3.886455 2.127910 3.601468 4.925732 40 H 5.168282 5.065819 3.424042 5.673236 6.472392 41 H 5.612474 5.716065 3.422344 5.377191 7.015082 42 H 4.980529 2.865937 3.743282 6.268885 5.552631 43 H 4.951116 5.401034 7.171640 5.816148 3.496374 44 H 6.468723 4.455439 4.879422 7.253233 7.020773 45 H 6.341744 6.891250 8.599826 6.866366 4.849569 46 H 4.559772 5.025161 6.126391 4.693558 3.710011 47 H 8.288352 8.705800 10.403387 8.627837 6.867910 48 H 7.036806 7.339223 8.491995 7.036308 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621689 6.789943 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161108 6.813693 4.212247 4.793775 22 C 6.644313 7.271889 1.367388 7.998523 8.540139 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888425 7.760679 1.475648 9.242655 9.133604 25 C 4.662735 4.193653 7.295972 5.277360 4.855282 26 C 9.112953 9.125327 2.510954 10.478903 10.492746 27 C 8.055408 7.514503 2.481610 9.363035 8.893296 28 C 10.298855 10.110877 3.780989 11.657803 11.491547 29 C 9.372039 8.678048 3.761301 10.661661 10.045533 30 C 10.417467 9.913668 4.270407 11.743419 11.291775 31 C 11.764016 11.132004 5.706262 13.075041 12.499809 32 H 2.754741 3.832058 4.311445 3.978486 4.800765 33 H 4.136268 4.474362 3.591162 5.461129 5.727015 34 H 2.925696 4.169652 4.659784 4.208703 5.169070 35 H 4.587814 3.832099 4.098131 5.611671 4.994785 36 H 3.412829 2.987130 5.353032 4.197488 3.843645 37 H 4.583985 4.616385 4.323889 5.549638 5.573305 38 H 4.000694 2.892916 4.896591 5.052339 4.206134 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383803 4.640780 7.060579 4.035260 5.154144 43 H 7.560148 8.308709 2.211072 8.903836 9.563799 44 H 5.548159 4.734373 8.026707 6.045171 5.287502 45 H 9.254172 9.528920 2.741254 10.620369 10.868866 46 H 7.274299 6.540504 2.666888 8.539905 7.911080 47 H 11.240566 11.147390 4.656993 12.607114 12.525797 48 H 9.695878 8.747331 4.628862 10.931732 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862499 0.000000 23 C 4.793707 8.833711 0.000000 24 C 7.811177 2.540009 9.774898 0.000000 25 C 2.087925 7.700469 5.339132 7.992467 0.000000 26 C 8.931683 3.037012 11.082745 1.399785 9.188715 27 C 7.878833 3.763279 9.707786 1.399728 7.698401 28 C 9.957217 4.417220 12.178447 2.421144 10.001348 29 C 9.021433 4.947070 10.936429 2.420534 8.646675 30 C 9.999480 5.212816 12.114630 2.794989 9.757148 31 C 11.228804 6.624938 13.385369 4.230869 10.833787 32 H 4.830908 4.224761 4.834283 5.692924 5.969448 33 H 3.244511 3.825841 6.113912 4.578377 3.881779 34 H 2.647959 4.482024 5.158033 5.913701 4.134851 35 H 6.334691 4.872577 5.753838 4.900585 6.506166 36 H 6.022774 5.793862 4.352255 6.403385 6.492633 37 H 6.910359 4.664218 5.962951 5.391196 7.550670 38 H 3.711066 5.643511 5.102304 5.563305 3.195960 39 H 4.619193 7.250469 3.371472 7.377847 4.220328 40 H 4.692912 8.503462 2.160548 9.962307 5.997882 41 H 5.606962 9.411279 2.142773 9.805366 5.342043 42 H 1.080417 6.904663 4.870581 8.178529 3.147410 43 H 7.598921 1.079762 9.802716 2.944436 8.502113 44 H 3.131663 8.541811 5.902465 8.587374 1.080221 45 H 9.148734 2.750420 11.338873 2.161119 9.630531 46 H 7.193460 4.020111 8.789912 2.144556 6.896643 47 H 10.856453 5.083089 13.175904 3.404638 10.961711 48 H 9.290726 5.885382 11.076354 3.404059 8.677756 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138672 8.075137 7.516939 8.387213 33 H 5.718878 4.781702 6.787722 6.016436 6.916957 34 H 6.978591 6.316726 8.182731 7.624218 8.468818 35 H 6.199243 4.730661 7.145894 5.910383 7.024109 36 H 7.666256 6.397430 8.729710 7.633917 8.718040 37 H 6.498517 5.637220 7.608775 6.883640 7.779317 38 H 6.920265 5.145024 7.755571 6.216057 7.451788 39 H 8.770518 6.954156 9.648407 8.025149 9.319312 40 H 11.140760 10.190208 12.368408 11.516032 12.542557 41 H 11.187056 9.438275 12.113408 10.512162 11.808685 42 H 9.231427 8.412789 10.340156 9.614015 10.515565 43 H 2.935191 4.300481 4.264966 5.302324 5.289533 44 H 9.786355 8.143418 10.491174 8.971850 10.120325 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229766 3.324486 0.000000 34 H 9.832284 2.600315 1.779572 0.000000 35 H 8.272762 3.058828 4.255715 4.717505 0.000000 36 H 10.003927 2.497818 4.736511 4.539453 1.776682 37 H 9.097606 2.479705 4.891962 4.857302 1.774825 38 H 8.616294 4.034446 2.553443 3.474544 3.463090 39 H 10.468844 4.281077 4.507417 4.623638 3.497840 40 H 13.900827 4.514715 6.141010 4.682633 6.493130 41 H 12.953327 5.773586 6.576040 6.170919 5.545559 42 H 11.793762 4.750614 3.640971 2.545056 6.731801 43 H 6.630677 5.161704 4.657641 5.256103 5.930994 44 H 11.101037 6.907147 4.770755 5.186336 7.115282 45 H 4.585070 6.837371 5.980143 7.034221 6.637970 46 H 4.601957 5.569607 4.236581 5.782502 3.917377 47 H 2.672986 8.953390 7.704748 9.042233 8.149803 48 H 2.675109 8.045873 6.467046 8.129031 6.150896 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967246 4.805640 0.000000 39 H 3.106225 4.656195 2.418279 0.000000 40 H 5.015878 6.213978 6.027256 4.947688 0.000000 41 H 4.496413 6.265195 4.757435 2.498573 4.295687 42 H 6.249192 7.040892 4.525797 5.268855 4.283317 43 H 6.834163 5.632785 6.630866 8.308565 9.340951 44 H 7.179363 8.307598 3.721485 4.599618 6.795823 45 H 7.954345 6.668997 7.476446 9.284418 11.194589 46 H 5.593544 5.068729 4.187129 5.924870 9.419206 47 H 9.702688 8.500473 8.802325 10.710310 13.280697 48 H 7.897268 7.324921 6.270189 7.989283 11.843329 41 42 43 44 45 41 H 0.000000 42 H 6.057129 0.000000 43 H 10.454123 7.573262 0.000000 44 H 5.576980 4.162660 9.346182 0.000000 45 H 11.632315 9.326087 2.300788 10.309550 0.000000 46 H 8.412642 7.795593 4.762609 7.313060 4.292191 47 H 13.167648 11.193225 4.724826 11.460959 2.458078 48 H 10.446747 9.977176 6.318512 8.879790 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778246026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356410661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 813 241. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 -0.000001417 -0.000000843 2 9 0.000000034 -0.000000991 -0.000000420 3 9 -0.000000021 0.000000736 -0.000000368 4 8 -0.000000021 0.000000681 0.000000165 5 7 0.000000115 -0.000000390 0.000001128 6 7 0.000000098 -0.000000196 -0.000000597 7 7 -0.000000187 0.000000105 0.000001482 8 7 0.000000008 -0.000000254 0.000002023 9 7 0.000000033 0.000000951 0.000000498 10 6 0.000000036 0.000000053 -0.000000044 11 6 0.000000004 -0.000000193 -0.000000803 12 6 -0.000000028 -0.000000560 0.000000519 13 6 -0.000000002 0.000000244 -0.000000142 14 6 -0.000000005 0.000000478 -0.000001343 15 6 -0.000000022 -0.000000493 -0.000000736 16 6 0.000000011 -0.000000272 -0.000000297 17 6 -0.000000060 0.000000929 -0.000000099 18 6 0.000000024 -0.000000535 -0.000000480 19 6 -0.000000039 -0.000000133 -0.000000416 20 6 0.000000011 0.000001136 -0.000000116 21 6 0.000000046 -0.000000709 0.000001550 22 6 0.000000053 -0.000001342 -0.000000736 23 6 -0.000000003 0.000000591 -0.000000300 24 6 -0.000000052 -0.000000271 -0.000000326 25 6 0.000000038 0.000000216 0.000002132 26 6 -0.000000022 -0.000000750 -0.000000401 27 6 -0.000000017 0.000000440 0.000000048 28 6 0.000000063 -0.000000358 -0.000000196 29 6 -0.000000037 0.000000754 0.000000210 30 6 0.000000043 0.000000364 0.000000101 31 6 -0.000000116 0.000000604 0.000000364 32 1 -0.000000002 -0.000000575 -0.000001033 33 1 0.000000016 -0.000000599 0.000000647 34 1 0.000000037 -0.000001099 0.000000322 35 1 -0.000000006 0.000000904 -0.000001129 36 1 -0.000000010 0.000000729 -0.000001405 37 1 -0.000000010 0.000000299 -0.000001861 38 1 -0.000000016 0.000000730 0.000000732 39 1 -0.000000034 0.000001341 0.000000093 40 1 0.000000012 -0.000000560 -0.000000530 41 1 -0.000000035 0.000001672 -0.000000041 42 1 0.000000038 -0.000001216 0.000001292 43 1 0.000000027 -0.000001769 -0.000000715 44 1 -0.000000029 0.000000619 0.000002500 45 1 0.000000033 -0.000001233 -0.000000671 46 1 -0.000000008 0.000000726 0.000000066 47 1 0.000000014 -0.000000681 -0.000000268 48 1 -0.000000033 0.000001295 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002500 RMS 0.000000701 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 0.000000059 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 83 85 88 182 DE= 9.55D-12 DEPred=-5.11D-11 R=-1.87D-01 Trust test=-1.87D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00251 0.00361 0.00393 0.00482 0.00535 Eigenvalues --- 0.00603 0.01111 0.01247 0.01530 0.01661 Eigenvalues --- 0.01775 0.01838 0.01962 0.01990 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02195 Eigenvalues --- 0.02213 0.02222 0.02236 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02437 0.02496 Eigenvalues --- 0.02525 0.03009 0.03358 0.03899 0.04781 Eigenvalues --- 0.04923 0.05107 0.05415 0.05603 0.05686 Eigenvalues --- 0.05761 0.06168 0.06493 0.06902 0.07962 Eigenvalues --- 0.08287 0.08365 0.09237 0.09877 0.12274 Eigenvalues --- 0.13516 0.14351 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16132 0.16547 0.16889 Eigenvalues --- 0.17631 0.19269 0.20868 0.21677 0.21924 Eigenvalues --- 0.22476 0.22800 0.22910 0.23546 0.23819 Eigenvalues --- 0.24220 0.24272 0.24551 0.24884 0.25308 Eigenvalues --- 0.25634 0.25905 0.26474 0.27045 0.27191 Eigenvalues --- 0.28414 0.29264 0.29837 0.31386 0.31445 Eigenvalues --- 0.32492 0.33137 0.33998 0.34040 0.34419 Eigenvalues --- 0.34570 0.34628 0.34833 0.34856 0.35285 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35916 0.36105 0.36358 0.36714 Eigenvalues --- 0.37621 0.38928 0.41792 0.42375 0.42767 Eigenvalues --- 0.43033 0.43977 0.44294 0.46010 0.46301 Eigenvalues --- 0.46805 0.47163 0.47547 0.47857 0.48476 Eigenvalues --- 0.48838 0.49570 0.49801 0.51124 0.51698 Eigenvalues --- 0.53028 0.53613 0.55198 0.56327 0.61169 Eigenvalues --- 0.63737 0.66832 1.28196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.08599456D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61233 0.38767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 -0.00000 0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 -0.00000 0.00000 0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 -0.00000 0.00000 2.00299 A46 2.07105 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 0.00000 0.00000 2.11256 A50 2.12330 0.00000 0.00000 -0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 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0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.542409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719702 2.594766 2 9 0 -3.548503 -0.954847 1.778525 3 9 0 -6.994533 -0.945072 -1.382997 4 8 0 -0.814693 0.222588 -1.278027 5 7 0 -2.097951 2.014385 0.698580 6 7 0 1.549812 -1.063092 0.252814 7 7 0 -1.832684 2.723071 -0.422914 8 7 0 -3.638128 3.568447 0.633399 9 7 0 8.612151 1.019689 -1.665179 10 6 0 -1.509663 -0.228787 -0.144027 11 6 0 -0.881544 -1.592052 0.276925 12 6 0 -1.347335 0.810981 0.992393 13 6 0 -2.997373 -0.431838 -0.467395 14 6 0 -0.813228 -2.562904 -0.906242 15 6 0 0.483071 -1.423735 0.893564 16 6 0 -3.942579 -0.781207 0.494756 17 6 0 -3.470307 -0.266417 -1.769011 18 6 0 2.649741 -0.992355 1.080793 19 6 0 -5.287165 -0.959096 0.221181 20 6 0 -4.810820 -0.435677 -2.096706 21 6 0 -3.181651 2.524964 1.303413 22 6 0 2.404304 -1.311079 2.387669 23 6 0 -5.698477 -0.778907 -1.090276 24 6 0 3.943158 -0.575761 0.505416 25 6 0 -2.782854 3.642505 -0.414578 26 6 0 5.141581 -0.713969 1.215400 27 6 0 3.975163 -0.026243 -0.781536 28 6 0 6.343821 -0.303486 0.662329 29 6 0 5.172802 0.385630 -1.344636 30 6 0 6.363286 0.250381 -0.622605 31 6 0 7.607155 0.675825 -1.200136 32 1 0 -1.539511 -2.010875 1.044089 33 1 0 -0.290325 1.069775 1.080940 34 1 0 -1.705020 0.422718 1.945133 35 1 0 -0.146066 -2.170487 -1.674230 36 1 0 -1.805648 -2.709204 -1.339313 37 1 0 -0.434471 -3.531944 -0.572749 38 1 0 -0.993024 1.173782 -1.371706 39 1 0 -2.753566 -0.004780 -2.537704 40 1 0 -5.985369 -1.226424 1.003856 41 1 0 -5.166835 -0.304931 -3.111211 42 1 0 -3.589783 2.111642 2.214398 43 1 0 3.087504 -1.316029 3.223791 44 1 0 -2.853481 4.391700 -1.189560 45 1 0 5.144375 -1.157899 2.205013 46 1 0 3.046700 0.073323 -1.331477 47 1 0 7.268796 -0.414890 1.216620 48 1 0 5.191311 0.813097 -2.340775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441137 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606254 4.266449 6.290062 0.000000 5 N 5.064252 3.476596 6.088339 2.960450 0.000000 6 N 2.560556 5.322812 8.700324 3.096341 4.793302 7 N 5.959201 4.617082 6.404820 2.831950 1.352905 8 N 7.145795 4.666855 5.975212 4.777040 2.188951 9 N 9.352721 12.792162 15.732403 9.468402 11.012859 10 C 3.850641 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367304 2.390661 3.829337 12 C 3.656294 2.929385 6.373151 2.405145 1.448424 13 C 5.007410 2.370957 4.132677 2.418572 2.855253 14 C 3.925561 4.156387 6.407277 2.810194 5.017722 15 C 1.747183 4.154107 7.831118 3.018340 4.303529 16 C 5.225515 1.354072 3.587092 3.732832 3.355522 17 C 6.241874 3.614562 3.609674 2.744536 3.629659 18 C 2.536185 6.237505 9.954120 4.363762 5.632685 19 C 6.530943 2.334156 2.342795 4.862819 4.386410 20 C 7.387509 4.108576 2.353183 4.131898 4.601749 21 C 5.927764 3.531203 5.813434 4.191332 1.341984 22 C 1.717087 5.994487 10.133609 5.113844 5.846540 23 C 7.486018 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608515 11.105655 5.143459 6.575801 25 C 7.091307 5.150880 6.302534 4.039188 2.087819 26 C 4.712210 8.711642 12.413313 6.524685 7.753828 27 C 4.967134 8.001361 11.024529 4.821944 6.575532 28 C 6.085796 9.976384 13.509503 7.435459 8.754276 29 C 6.286279 9.360137 12.239946 5.990084 7.726022 30 C 6.763712 10.269449 13.432745 7.207894 8.743556 31 C 8.195602 11.661056 14.692517 8.434395 9.979276 32 H 2.780063 2.385507 6.064977 3.302415 4.078474 33 H 3.339760 3.898903 7.421388 2.560744 2.075090 34 H 3.322113 2.307352 6.397363 3.349850 2.059537 35 H 4.385145 4.997588 6.963330 2.516117 5.191651 36 H 4.794231 3.979477 5.480749 3.095344 5.152742 37 H 3.836542 4.676229 7.098086 3.839075 5.928340 38 H 5.209740 4.580992 6.364572 0.972290 2.492701 39 H 6.446268 4.490477 4.494808 2.323298 3.870452 40 H 6.937736 2.571416 2.606653 5.834597 5.070311 41 H 8.340399 5.191427 2.595570 4.751840 5.414037 42 H 5.801110 3.097586 5.820401 4.844243 2.129021 43 H 2.454607 6.801165 11.090878 6.153117 6.660127 44 H 8.040616 6.154522 6.757727 4.641765 3.128502 45 H 4.447791 8.705702 12.659865 7.039019 8.048851 46 H 4.889546 7.363827 10.092876 3.864646 5.861423 47 H 6.789965 10.845333 14.507986 8.483656 9.690494 48 H 7.106668 9.822353 12.349222 6.127823 7.988373 6 7 8 9 10 6 N 0.000000 7 N 5.121808 0.000000 8 N 6.964964 2.256122 0.000000 9 N 7.608766 10.655483 12.721988 0.000000 10 C 3.195925 2.982547 4.421962 10.311340 0.000000 11 C 2.488347 4.473782 5.861449 10.036095 1.558918 12 C 3.528822 2.427909 3.602809 10.310073 1.548844 13 C 4.646942 3.363321 4.198166 11.761066 1.535929 14 C 3.029324 5.405037 6.924162 10.111812 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504939 4.192104 4.362500 12.865838 2.575323 17 C 5.470289 3.664808 4.528346 12.151158 2.546784 18 C 1.378549 6.013124 7.780641 6.865787 4.402711 19 C 6.837841 5.089857 4.836103 14.165626 3.864744 20 C 6.809664 4.652801 4.986150 13.508533 3.841014 21 C 6.030311 2.199810 1.321419 12.254476 3.531823 22 C 2.312847 6.490440 7.962301 7.771450 4.785393 23 C 7.377150 5.258667 5.110341 14.434665 4.329455 24 C 2.455485 6.715984 8.640992 5.390403 5.502311 25 C 6.431178 1.322215 1.354708 11.759648 4.084252 26 C 3.734872 7.945923 9.785761 4.831993 6.806064 27 C 2.833243 6.435715 8.537333 4.834921 5.525465 28 C 4.871060 8.785956 10.706634 3.509047 7.895125 29 C 4.216242 7.442448 9.574729 3.511966 6.817207 30 C 5.065679 8.563177 10.612041 2.595417 7.902024 31 C 6.467326 9.690504 11.755234 1.159536 9.222260 32 H 3.326909 4.964705 5.975090 10.935296 2.142043 33 H 2.936157 2.715480 4.201362 9.316531 2.161850 34 H 3.957967 3.303872 3.918312 10.946906 2.197092 35 H 2.795679 5.325165 7.103170 9.321141 2.823317 36 H 4.062470 5.509095 6.830702 11.069841 2.769257 37 H 3.273249 6.411136 7.882498 10.185879 3.500098 38 H 3.756153 2.001382 4.092853 9.610893 1.934247 39 H 5.236991 3.572329 4.858632 11.445102 2.706873 40 H 7.574278 5.905842 5.351408 15.008543 4.727034 41 H 7.550154 5.245217 5.600189 13.917834 4.710083 42 H 6.351550 3.227485 2.150390 12.850319 3.920036 43 H 3.354874 7.336282 8.706456 7.738174 5.801573 44 H 7.157107 2.100975 2.148626 11.960660 4.924214 45 H 4.091571 8.405193 10.096568 5.634337 7.117405 46 H 2.458067 5.626281 7.795099 5.655193 4.718237 47 H 5.835740 9.765849 11.626182 3.488178 8.885232 48 H 4.848433 7.527463 9.715795 3.493030 7.128414 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863945 4.489796 17 C 3.555960 3.645977 1.394717 3.616392 4.904884 18 C 3.670941 4.385938 5.882258 4.290348 2.217115 19 C 4.451207 4.387505 2.448527 4.884608 5.827831 20 C 4.733976 4.805457 2.437880 4.682204 6.159810 21 C 4.826385 2.529662 3.451434 6.031451 5.402813 22 C 3.915480 4.530423 6.172728 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204053 6.524030 24 C 4.935869 5.490857 7.009854 5.344598 3.583562 25 C 5.611928 3.472436 4.080328 6.529032 6.168006 26 C 6.158718 6.669426 8.315887 6.586326 4.723247 27 C 5.211497 5.672456 6.991385 5.420230 4.117481 28 C 7.349478 7.778487 9.410136 7.667381 5.971333 29 C 6.572350 6.939366 8.257697 6.687196 5.502446 30 C 7.529361 7.897858 9.386771 7.713455 6.299076 31 C 8.909713 9.219997 10.687369 9.026550 7.716496 32 H 1.094018 2.828865 2.627414 2.153140 2.111452 33 H 2.842763 1.091827 3.461256 4.173569 2.617412 34 H 2.742322 1.089220 2.867182 4.223691 3.050070 35 H 2.163913 4.176491 3.550958 1.090368 2.747184 36 H 2.171226 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726995 38 H 3.221839 2.417876 2.722721 3.769855 3.749320 39 H 3.734439 3.886456 2.127910 3.601468 4.925734 40 H 5.168282 5.065818 3.424042 5.673243 6.472388 41 H 5.612474 5.716066 3.422344 5.377194 7.015083 42 H 4.980533 2.865937 3.743295 6.268894 5.552625 43 H 4.951116 5.401028 7.171637 5.816149 3.496374 44 H 6.468724 4.455439 4.879421 7.253234 7.020774 45 H 6.341743 6.891243 8.599825 6.866366 4.849569 46 H 4.559773 5.025142 6.126390 4.693566 3.710011 47 H 8.288352 8.705788 10.403385 8.627840 6.867910 48 H 7.036807 7.339203 8.491994 7.036317 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621684 6.789945 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487650 4.161119 6.813679 4.212254 4.793787 22 C 6.644307 7.271889 1.367388 7.998517 8.540138 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888420 7.760681 1.475648 9.242651 9.133607 25 C 4.662732 4.193656 7.295968 5.277357 4.855283 26 C 9.112948 9.125329 2.510954 10.478899 10.492749 27 C 8.055404 7.514507 2.481610 9.363033 8.893301 28 C 10.298850 10.110880 3.780989 11.657799 11.491551 29 C 9.372035 8.678052 3.761301 10.661659 10.045539 30 C 10.417463 9.913672 4.270407 11.743417 11.291780 31 C 11.764011 11.132009 5.706262 13.075038 12.499815 32 H 2.754739 3.832054 4.311445 3.978484 4.800761 33 H 4.136267 4.474362 3.591151 5.461128 5.727015 34 H 2.925696 4.169653 4.659770 4.208704 5.169071 35 H 4.587822 3.832108 4.098131 5.611680 4.994795 36 H 3.412838 2.987130 5.353034 4.197498 3.843648 37 H 4.583988 4.616385 4.323895 5.549641 5.573306 38 H 4.000692 2.892915 4.896594 5.052337 4.206132 39 H 3.348493 1.083080 6.577579 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163607 8.896309 3.398124 1.083080 42 H 3.383815 4.640796 7.060561 4.035276 5.154162 43 H 7.560141 8.308709 2.211072 8.903828 9.563798 44 H 5.548154 4.734373 8.026705 6.045165 5.287501 45 H 9.254167 9.528921 2.741254 10.620364 10.868867 46 H 7.274295 6.540508 2.666888 8.539903 7.911085 47 H 11.240560 11.147393 4.656993 12.607110 12.525800 48 H 9.695875 8.747336 4.628862 10.931731 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862488 0.000000 23 C 4.793717 8.833707 0.000000 24 C 7.811159 2.540008 9.774898 0.000000 25 C 2.087925 7.700467 5.339130 7.992459 0.000000 26 C 8.931665 3.037012 11.082745 1.399785 9.188709 27 C 7.878811 3.763279 9.707788 1.399729 7.698387 28 C 9.957195 4.417220 12.178448 2.421144 10.001338 29 C 9.021408 4.947070 10.936432 2.420534 8.646658 30 C 9.999455 5.212816 12.114631 2.794989 9.757134 31 C 11.228777 6.624937 13.385372 4.230869 10.833771 32 H 4.830912 4.224760 4.834280 5.692924 5.969449 33 H 3.244509 3.825838 6.113912 4.578361 3.881780 34 H 2.647958 4.482012 5.158034 5.913684 4.134851 35 H 6.334698 4.872576 5.753848 4.900587 6.506170 36 H 6.022782 5.793863 4.352263 6.403388 6.492633 37 H 6.910363 4.664221 5.962953 5.391205 7.550672 38 H 3.711070 5.643516 5.102302 5.563307 3.195963 39 H 4.619204 7.250472 3.371472 7.377853 4.220333 40 H 4.692918 8.503453 2.160548 9.962301 5.997877 41 H 5.606975 9.411279 2.142773 9.805372 5.342046 42 H 1.080417 6.904645 4.870599 8.178506 3.147410 43 H 7.598907 1.079762 9.802711 2.944436 8.502111 44 H 3.131663 8.541812 5.902460 8.587369 1.080221 45 H 9.148720 2.750421 11.338871 2.161119 9.630529 46 H 7.193438 4.020111 8.789915 2.144556 6.896627 47 H 10.856432 5.083089 13.175904 3.404638 10.961702 48 H 9.290699 5.885382 11.076358 3.404059 8.677735 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718866 4.781679 6.787707 6.016412 6.916936 34 H 6.978576 6.316706 8.182713 7.624197 8.468798 35 H 6.199243 4.730667 7.145896 5.910390 7.024114 36 H 7.666258 6.397435 8.729713 7.633923 8.718045 37 H 6.498524 5.637234 7.608784 6.883654 7.779330 38 H 6.920268 5.145021 7.755573 6.216053 7.451787 39 H 8.770524 6.954163 9.648413 8.025156 9.319319 40 H 11.140753 10.190204 12.368402 11.516028 12.542552 41 H 11.187061 9.438283 12.113414 10.512172 11.808693 42 H 9.231403 8.412764 10.340128 9.613986 10.515535 43 H 2.935191 4.300481 4.264965 5.302323 5.289532 44 H 9.786353 8.143407 10.491169 8.971836 10.120314 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229744 3.324490 0.000000 34 H 9.832263 2.600317 1.779572 0.000000 35 H 8.272768 3.058828 4.255710 4.717503 0.000000 36 H 10.003932 2.497819 4.736509 4.539455 1.776682 37 H 9.097620 2.479704 4.891961 4.857301 1.774825 38 H 8.616292 4.034446 2.553443 3.474544 3.463090 39 H 10.468852 4.281073 4.507417 4.623639 3.497846 40 H 13.900822 4.514713 6.141010 4.682634 6.493140 41 H 12.953337 5.773582 6.576040 6.170920 5.545569 42 H 11.793729 4.750620 3.640967 2.545054 6.731809 43 H 6.630676 5.161703 4.657639 5.256091 5.930994 44 H 11.101025 6.907146 4.770757 5.186336 7.115286 45 H 4.585070 6.837371 5.980136 7.034209 6.637968 46 H 4.601957 5.569608 4.236556 5.782482 3.917386 47 H 2.672986 8.953391 7.704735 9.042217 8.149804 48 H 2.675109 8.045874 6.467020 8.129009 6.150906 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805640 0.000000 39 H 3.106219 4.656193 2.418278 0.000000 40 H 5.015890 6.213982 6.027254 4.947688 0.000000 41 H 4.496413 6.265196 4.757434 2.498574 4.295687 42 H 6.249205 7.040898 4.525802 5.268869 4.283331 43 H 6.834164 5.632788 6.630872 8.308568 9.340940 44 H 7.179361 8.307599 3.721488 4.599621 6.795816 45 H 7.954345 6.669000 7.476450 9.284423 11.194582 46 H 5.593550 5.068744 4.187123 5.924877 9.419203 47 H 9.702690 8.500481 8.802328 10.710316 13.280690 48 H 7.897276 7.324938 6.270182 7.989291 11.843326 41 42 43 44 45 41 H 0.000000 42 H 6.057148 0.000000 43 H 10.454123 7.573240 0.000000 44 H 5.576980 4.162660 9.346183 0.000000 45 H 11.632319 9.326066 2.300789 10.309552 0.000000 46 H 8.412651 7.795569 4.762607 7.313047 4.292191 47 H 13.167655 11.193197 4.724826 11.460955 2.458078 48 H 10.446758 9.977146 6.318511 8.879773 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0780993917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359158649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000018 -0.000001408 -0.000000816 2 9 0.000000009 -0.000001013 -0.000000407 3 9 -0.000000008 0.000000713 -0.000000377 4 8 0.000000001 0.000000674 0.000000161 5 7 0.000000081 -0.000000375 0.000001160 6 7 0.000000134 -0.000000127 -0.000000504 7 7 0.000000005 0.000000371 0.000001638 8 7 -0.000000078 -0.000000401 0.000001907 9 7 -0.000000042 0.000000882 0.000000501 10 6 0.000000023 0.000000072 -0.000000040 11 6 -0.000000009 -0.000000188 -0.000000810 12 6 0.000000016 -0.000000514 0.000000538 13 6 0.000000038 0.000000259 -0.000000203 14 6 -0.000000007 0.000000496 -0.000001340 15 6 0.000000089 -0.000000483 -0.000000761 16 6 -0.000000009 -0.000000305 -0.000000207 17 6 -0.000000089 0.000000966 -0.000000136 18 6 -0.000000052 -0.000000586 -0.000000602 19 6 -0.000000018 -0.000000165 -0.000000401 20 6 -0.000000024 0.000001133 -0.000000101 21 6 -0.000000034 -0.000000852 0.000001527 22 6 0.000000076 -0.000001337 -0.000000752 23 6 0.000000021 0.000000603 -0.000000378 24 6 -0.000000043 -0.000000258 -0.000000309 25 6 0.000000089 0.000000228 0.000002064 26 6 -0.000000041 -0.000000679 -0.000000390 27 6 -0.000000050 0.000000398 0.000000041 28 6 -0.000000006 -0.000000427 -0.000000045 29 6 -0.000000166 0.000000709 0.000000154 30 6 -0.000000066 0.000000310 0.000000122 31 6 0.000000188 0.000000734 0.000000245 32 1 -0.000000013 -0.000000601 -0.000001007 33 1 0.000000003 -0.000000604 0.000000645 34 1 0.000000011 -0.000001109 0.000000351 35 1 -0.000000015 0.000000912 -0.000001135 36 1 -0.000000021 0.000000723 -0.000001396 37 1 -0.000000002 0.000000308 -0.000001866 38 1 -0.000000016 0.000000742 0.000000706 39 1 -0.000000029 0.000001375 0.000000107 40 1 0.000000008 -0.000000586 -0.000000522 41 1 -0.000000027 0.000001680 -0.000000018 42 1 -0.000000029 -0.000001259 0.000001283 43 1 0.000000037 -0.000001778 -0.000000707 44 1 -0.000000017 0.000000634 0.000002510 45 1 0.000000035 -0.000001194 -0.000000653 46 1 0.000000024 0.000000713 0.000000072 47 1 0.000000057 -0.000000666 -0.000000249 48 1 -0.000000016 0.000001280 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002510 RMS 0.000000702 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 0.000000068 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 85 88 183 DE= -1.86D-11 DEPred=-1.54D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00249 0.00359 0.00449 0.00494 0.00562 Eigenvalues --- 0.00615 0.01110 0.01237 0.01531 0.01666 Eigenvalues --- 0.01780 0.01839 0.01963 0.01993 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02181 0.02196 Eigenvalues --- 0.02213 0.02225 0.02238 0.02247 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02439 0.02496 Eigenvalues --- 0.02527 0.03014 0.03357 0.03899 0.04779 Eigenvalues --- 0.04926 0.05115 0.05413 0.05603 0.05686 Eigenvalues --- 0.05759 0.06171 0.06490 0.06923 0.07960 Eigenvalues --- 0.08283 0.08359 0.09238 0.09879 0.12288 Eigenvalues --- 0.13503 0.14293 0.15275 0.15681 0.15718 Eigenvalues --- 0.15916 0.15970 0.15988 0.15994 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16891 Eigenvalues --- 0.17645 0.19233 0.20851 0.21647 0.21924 Eigenvalues --- 0.22464 0.22800 0.22915 0.23572 0.23817 Eigenvalues --- 0.24223 0.24272 0.24549 0.24886 0.25294 Eigenvalues --- 0.25631 0.25904 0.26460 0.27039 0.27195 Eigenvalues --- 0.28386 0.29270 0.29852 0.31381 0.31444 Eigenvalues --- 0.32479 0.33125 0.33986 0.34038 0.34419 Eigenvalues --- 0.34570 0.34628 0.34830 0.34855 0.35275 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35776 0.35916 0.36105 0.36358 0.36666 Eigenvalues --- 0.37464 0.38936 0.41793 0.42375 0.42771 Eigenvalues --- 0.43027 0.43894 0.44298 0.45962 0.46301 Eigenvalues --- 0.46805 0.47121 0.47533 0.47857 0.48365 Eigenvalues --- 0.48774 0.49482 0.49758 0.50842 0.51624 Eigenvalues --- 0.52944 0.53561 0.55197 0.56316 0.61156 Eigenvalues --- 0.63637 0.66666 1.28151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.00928830D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49123309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 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 0.000170 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.712797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749464 -1.719652 2.594782 2 9 0 -3.548521 -0.954874 1.778513 3 9 0 -6.994513 -0.945104 -1.383050 4 8 0 -0.814686 0.222627 -1.277994 5 7 0 -2.097987 2.014391 0.698613 6 7 0 1.549820 -1.063076 0.252820 7 7 0 -1.832703 2.723097 -0.422864 8 7 0 -3.638194 3.568423 0.633408 9 7 0 8.612175 1.019600 -1.665229 10 6 0 -1.509666 -0.228767 -0.144007 11 6 0 -0.881537 -1.592028 0.276939 12 6 0 -1.347363 0.810993 0.992425 13 6 0 -2.997370 -0.431831 -0.467394 14 6 0 -0.813215 -2.562875 -0.906233 15 6 0 0.483079 -1.423706 0.893576 16 6 0 -3.942583 -0.781223 0.494741 17 6 0 -3.470291 -0.266398 -1.769013 18 6 0 2.649750 -0.992334 1.080797 19 6 0 -5.287164 -0.959126 0.221148 20 6 0 -4.810797 -0.435672 -2.096727 21 6 0 -3.181716 2.524939 1.303421 22 6 0 2.404314 -1.311039 2.387678 23 6 0 -5.698462 -0.778926 -1.090312 24 6 0 3.943170 -0.575759 0.505410 25 6 0 -2.782891 3.642512 -0.414543 26 6 0 5.141592 -0.713954 1.215399 27 6 0 3.975179 -0.026276 -0.781556 28 6 0 6.343834 -0.303494 0.662317 29 6 0 5.172820 0.385574 -1.344667 30 6 0 6.363304 0.250337 -0.622632 31 6 0 7.607176 0.675756 -1.200176 32 1 0 -1.539500 -2.010861 1.044102 33 1 0 -0.290356 1.069797 1.080989 34 1 0 -1.705057 0.422717 1.945157 35 1 0 -0.146060 -2.170447 -1.674222 36 1 0 -1.805635 -2.709185 -1.339301 37 1 0 -0.434445 -3.531912 -0.572746 38 1 0 -0.993024 1.173820 -1.371665 39 1 0 -2.753544 -0.004743 -2.537695 40 1 0 -5.985373 -1.226473 1.003811 41 1 0 -5.166802 -0.304917 -3.111235 42 1 0 -3.589867 2.111597 2.214389 43 1 0 3.087515 -1.315982 3.223798 44 1 0 -2.853510 4.391717 -1.189516 45 1 0 5.144383 -1.157856 2.205024 46 1 0 3.046717 0.073281 -1.331500 47 1 0 7.268808 -0.414888 1.216612 48 1 0 5.191332 0.813014 -2.340818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441154 0.000000 3 F 8.740266 4.676584 0.000000 4 O 4.606235 4.266450 6.290062 0.000000 5 N 5.064239 3.476603 6.088341 2.960448 0.000000 6 N 2.560556 5.322831 8.700322 3.096338 4.793332 7 N 5.959177 4.617096 6.404837 2.831953 1.352905 8 N 7.145787 4.666854 5.975190 4.777029 2.188951 9 N 9.352723 12.792202 15.732399 9.468412 11.012944 10 C 3.850633 2.894865 5.668501 1.404521 2.467364 11 C 2.837049 3.126259 6.367303 2.390660 3.829337 12 C 3.656281 2.929389 6.373151 2.405145 1.448424 13 C 5.007412 2.370958 4.132677 2.418573 2.855252 14 C 3.925569 4.156372 6.407260 2.810200 5.017722 15 C 1.747182 4.154120 7.831121 3.018331 4.303536 16 C 5.225526 1.354072 3.587092 3.732833 3.355526 17 C 6.241873 3.614563 3.609674 2.744536 3.629655 18 C 2.536185 6.237530 9.954124 4.363753 5.632714 19 C 6.530958 2.334156 2.342795 4.862820 4.386413 20 C 7.387514 4.108576 2.353183 4.131898 4.601747 21 C 5.927761 3.531198 5.813410 4.191322 1.341984 22 C 1.717087 5.994512 10.133619 5.113828 5.846549 23 C 7.486029 3.589340 1.339051 4.988948 4.895538 24 C 3.984185 7.608545 11.105656 5.143457 6.575849 25 C 7.091289 5.150888 6.302538 4.039182 2.087819 26 C 4.712210 8.711671 12.413316 6.524680 7.753866 27 C 4.967135 8.001395 11.024526 4.821951 6.575604 28 C 6.085796 9.976416 13.509504 7.435457 8.754328 29 C 6.286280 9.360173 12.239941 5.990094 7.726103 30 C 6.763713 10.269484 13.432743 7.207899 8.743628 31 C 8.195603 11.661095 14.692514 8.434403 9.979356 32 H 2.780065 2.385505 6.064987 3.302416 4.078471 33 H 3.339734 3.898907 7.421390 2.560746 2.075090 34 H 3.322112 2.307355 6.397362 3.349850 2.059537 35 H 4.385154 4.997573 6.963300 2.516120 5.191650 36 H 4.794237 3.979450 5.480725 3.095360 5.152740 37 H 3.836555 4.676218 7.098074 3.839078 5.928339 38 H 5.209717 4.580996 6.364576 0.972290 2.492700 39 H 6.446262 4.490478 4.494808 2.323298 3.870446 40 H 6.937755 2.571416 2.606653 5.834597 5.070317 41 H 8.340402 5.191427 2.595570 4.751841 5.414033 42 H 5.801117 3.097570 5.820360 4.844231 2.129021 43 H 2.454607 6.801193 11.090892 6.153099 6.660134 44 H 8.040595 6.154533 6.757737 4.641761 3.128502 45 H 4.447790 8.705727 12.659870 7.039009 8.048872 46 H 4.889547 7.363861 10.092871 3.864661 5.861506 47 H 6.789965 10.845365 14.507987 8.483653 9.690541 48 H 7.106669 9.822390 12.349215 6.127839 7.988468 6 7 8 9 10 6 N 0.000000 7 N 5.121827 0.000000 8 N 6.964992 2.256122 0.000000 9 N 7.608765 10.655554 12.722098 0.000000 10 C 3.195935 2.982552 4.421952 10.311363 0.000000 11 C 2.488346 4.473785 5.861441 10.036093 1.558918 12 C 3.528855 2.427909 3.602808 10.310142 1.548845 13 C 4.646947 3.363332 4.198149 11.761079 1.535929 14 C 3.029313 5.405044 6.924147 10.111784 2.552272 15 C 1.295592 4.928675 6.478729 8.865632 2.544698 16 C 5.504948 4.192119 4.362488 12.865861 2.575323 17 C 5.470285 3.664819 4.528319 12.151154 2.546784 18 C 1.378549 6.013136 7.780675 6.865787 4.402718 19 C 6.837847 5.089874 4.836089 14.165641 3.864745 20 C 6.809659 4.652815 4.986122 13.508522 3.841014 21 C 6.030344 2.199810 1.321419 12.254583 3.531812 22 C 2.312847 6.490432 7.962318 7.771452 4.785392 23 C 7.377150 5.258683 5.110319 14.434665 4.329455 24 C 2.455484 6.716015 8.641048 5.390403 5.502324 25 C 6.431199 1.322215 1.354708 11.759737 4.084249 26 C 3.734872 7.945943 9.785812 4.831994 6.806073 27 C 2.833241 6.435775 8.537414 4.834921 5.525486 28 C 4.871060 8.785990 10.706702 3.509048 7.895139 29 C 4.216240 7.442518 9.574825 3.511966 6.817230 30 C 5.065679 8.563234 10.612130 2.595417 7.902043 31 C 6.467326 9.690569 11.755335 1.159536 9.222281 32 H 3.326908 4.964707 5.975082 10.935294 2.142044 33 H 2.936198 2.715475 4.201366 9.316614 2.161851 34 H 3.958005 3.303872 3.918313 10.946982 2.197092 35 H 2.795670 5.325170 7.103153 9.321113 2.823314 36 H 4.062462 5.509108 6.830682 11.069815 2.769259 37 H 3.273228 6.411141 7.882485 10.185829 3.500098 38 H 3.756157 2.001385 4.092843 9.610922 1.934248 39 H 5.236983 3.572334 4.858602 11.445088 2.706873 40 H 7.574287 5.905860 5.351399 15.008565 4.727035 41 H 7.550145 5.245229 5.600157 13.917812 4.710083 42 H 6.351589 3.227485 2.150390 12.850436 3.920021 43 H 3.354874 7.336270 8.706475 7.738178 5.801571 44 H 7.157123 2.100975 2.148626 11.960744 4.924213 45 H 4.091572 8.405196 10.096601 5.634337 7.117410 46 H 2.458064 5.626356 7.795186 5.655194 4.718262 47 H 5.835741 9.765876 11.626246 3.488179 8.885243 48 H 4.848431 7.527551 9.715906 3.493030 7.128441 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908094 3.082930 0.000000 15 C 1.506900 2.890357 3.866469 2.493471 0.000000 16 C 3.174090 3.085127 1.393272 3.863930 4.489803 17 C 3.555962 3.645975 1.394717 3.616386 4.904883 18 C 3.670941 4.385967 5.882264 4.290340 2.217115 19 C 4.451205 4.387507 2.448527 4.884589 5.827838 20 C 4.733977 4.805456 2.437880 4.682193 6.159809 21 C 4.826377 2.529661 3.451414 6.031436 5.402823 22 C 3.915481 4.530433 6.172733 4.771733 2.436427 23 C 5.072798 5.079144 2.793636 5.204037 6.524033 24 C 4.935868 5.490902 7.009862 5.344583 3.583562 25 C 5.611926 3.472435 4.080326 6.529028 6.168006 26 C 6.158718 6.669461 8.315894 6.586316 4.723248 27 C 5.211495 5.672520 6.991396 5.420203 4.117481 28 C 7.349478 7.778532 9.410144 7.667366 5.971333 29 C 6.572348 6.939435 8.257710 6.687166 5.502445 30 C 7.529360 7.897919 9.386782 7.713431 6.299076 31 C 8.909712 9.220063 10.687382 9.026524 7.716496 32 H 1.094018 2.828859 2.627421 2.153141 2.111453 33 H 2.842764 1.091827 3.461257 4.173576 2.617419 34 H 2.742324 1.089220 2.867182 4.223691 3.050088 35 H 2.163913 4.176496 3.550942 1.090368 2.747185 36 H 2.171227 4.247188 2.714184 1.092635 3.446216 37 H 2.164487 4.705741 4.023703 1.092572 2.726992 38 H 3.221838 2.417875 2.722723 3.769860 3.749312 39 H 3.734441 3.886453 2.127910 3.601469 4.925729 40 H 5.168281 5.065820 3.424042 5.673223 6.472397 41 H 5.612475 5.716065 3.422344 5.377185 7.015080 42 H 4.980523 2.865937 3.743265 6.268872 5.552639 43 H 4.951117 5.401036 7.171643 5.816150 3.496374 44 H 6.468723 4.455439 4.879423 7.253233 7.020772 45 H 6.341744 6.891264 8.599830 6.866365 4.849570 46 H 4.559770 5.025215 6.126402 4.693532 3.710010 47 H 8.288351 8.705828 10.403393 8.627828 6.867910 48 H 7.036804 7.339281 8.492008 7.036281 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621698 6.789941 0.000000 19 C 1.383619 2.782380 7.983402 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487634 4.161093 6.813720 4.212236 4.793759 22 C 6.644322 7.271887 1.367388 7.998533 8.540139 23 C 2.365483 2.384967 8.628552 1.386205 1.385151 24 C 7.888436 7.760677 1.475648 9.242664 9.133602 25 C 4.662737 4.193648 7.295988 5.277362 4.855279 26 C 9.112964 9.125325 2.510954 10.478912 10.492744 27 C 8.055423 7.514503 2.481610 9.363045 8.893293 28 C 10.298868 10.110875 3.780989 11.657813 11.491545 29 C 9.372055 8.678047 3.761301 10.661672 10.045529 30 C 10.417483 9.913667 4.270408 11.743431 11.291771 31 C 11.764033 11.132004 5.706263 13.075053 12.499806 32 H 2.754744 3.832065 4.311445 3.978491 4.800772 33 H 4.136269 4.474362 3.591186 5.461130 5.727015 34 H 2.925697 4.169651 4.659811 4.208704 5.169070 35 H 4.587802 3.832088 4.098126 5.611655 4.994770 36 H 3.412813 2.987129 5.353028 4.197470 3.843639 37 H 4.583978 4.616384 4.323878 5.549629 5.573301 38 H 4.000695 2.892916 4.896591 5.052340 4.206135 39 H 3.348493 1.083079 6.577569 3.865396 2.147660 40 H 2.151835 3.864704 8.638641 1.082374 3.408567 41 H 3.837791 2.163607 8.896301 3.398124 1.083080 42 H 3.383786 4.640759 7.060612 4.035240 5.154121 43 H 7.560159 8.308707 2.211073 8.903848 9.563800 44 H 5.548163 4.734371 8.026718 6.045176 5.287503 45 H 9.254181 9.528918 2.741254 10.620378 10.868865 46 H 7.274314 6.540504 2.666888 8.539915 7.911076 47 H 11.240578 11.147388 4.656993 12.607124 12.525794 48 H 9.695896 8.747331 4.628862 10.931744 10.082727 21 22 23 24 25 21 C 0.000000 22 C 6.862512 0.000000 23 C 4.793693 8.833716 0.000000 24 C 7.811220 2.540009 9.774901 0.000000 25 C 2.087925 7.700468 5.339132 7.992498 0.000000 26 C 8.931721 3.037012 11.082748 1.399785 9.188740 27 C 7.878895 3.763280 9.707788 1.399728 7.698455 28 C 9.957267 4.417220 12.178450 2.421144 10.001385 29 C 9.021504 4.947072 10.936432 2.420534 8.646740 30 C 9.999546 5.212817 12.114632 2.794989 9.757204 31 C 11.228877 6.624939 13.385372 4.230870 10.833853 32 H 4.830901 4.224762 4.834290 5.692923 5.969447 33 H 3.244515 3.825842 6.113913 4.578416 3.881779 34 H 2.647959 4.482038 5.158033 5.913738 4.134851 35 H 6.334684 4.872578 5.753821 4.900574 6.506163 36 H 6.022760 5.793863 4.352241 6.403375 6.492631 37 H 6.910351 4.664219 5.962943 5.391175 7.550668 38 H 3.711062 5.643500 5.102306 5.563313 3.195957 39 H 4.619177 7.250462 3.371471 7.377840 4.220321 40 H 4.692904 8.503475 2.160548 9.962319 5.997886 41 H 5.606946 9.411276 2.142773 9.805359 5.342039 42 H 1.080417 6.904685 4.870559 8.178578 3.147411 43 H 7.598934 1.079762 9.802723 2.944437 8.502110 44 H 3.131663 8.541806 5.902469 8.587401 1.080221 45 H 9.148759 2.750419 11.338876 2.161119 9.630542 46 H 7.193526 4.020113 8.789914 2.144556 6.896706 47 H 10.856500 5.083088 13.175907 3.404638 10.961744 48 H 9.290808 5.885384 11.076356 3.404059 8.677836 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807959 6.138672 8.075136 7.516938 8.387212 33 H 5.718907 4.781761 6.787761 6.016499 6.917011 34 H 6.978622 6.316774 8.182769 7.624271 8.468867 35 H 6.199238 4.730638 7.145884 5.910358 7.024091 36 H 7.666250 6.397412 8.729700 7.633897 8.718024 37 H 6.498503 5.637187 7.608754 6.883602 7.779286 38 H 6.920268 5.145047 7.755581 6.216084 7.451808 39 H 8.770511 6.954150 9.648400 8.025142 9.319305 40 H 11.140772 10.190222 12.368422 11.516046 12.542572 41 H 11.187049 9.438266 12.113400 10.512151 11.808675 42 H 9.231473 8.412854 10.340213 9.614089 10.515636 43 H 2.935190 4.300483 4.264966 5.302327 5.289535 44 H 9.786376 8.143469 10.491208 8.971913 10.120378 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229824 3.324481 0.000000 34 H 9.832336 2.600310 1.779572 0.000000 35 H 8.272743 3.058828 4.255724 4.717507 0.000000 36 H 10.003909 2.497818 4.736515 4.539448 1.776682 37 H 9.097572 2.479706 4.891966 4.857302 1.774825 38 H 8.616318 4.034447 2.553443 3.474544 3.463093 39 H 10.468838 4.281084 4.507416 4.623636 3.497832 40 H 13.900843 4.514718 6.141012 4.682635 6.493114 41 H 12.953316 5.773594 6.576040 6.170918 5.545544 42 H 11.793840 4.750604 3.640977 2.545056 6.731790 43 H 6.630679 5.161705 4.657638 5.256115 5.930997 44 H 11.101101 6.907147 4.770754 5.186336 7.115280 45 H 4.585071 6.837371 5.980158 7.034242 6.637972 46 H 4.601958 5.569606 4.236650 5.782555 3.917345 47 H 2.672987 8.953389 7.704781 9.042268 8.149796 48 H 2.675109 8.045872 6.467118 8.129090 6.150865 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967255 4.805643 0.000000 39 H 3.106233 4.656197 2.418278 0.000000 40 H 5.015857 6.213967 6.027258 4.947687 0.000000 41 H 4.496410 6.265192 4.757435 2.498573 4.295687 42 H 6.249170 7.040881 4.525792 5.268836 4.283300 43 H 6.834164 5.632788 6.630852 8.308558 9.340967 44 H 7.179365 8.307598 3.721484 4.599613 6.795830 45 H 7.954345 6.668993 7.476442 9.284412 11.194601 46 H 5.593522 5.068689 4.187160 5.924865 9.419219 47 H 9.702680 8.500456 8.802332 10.710303 13.280711 48 H 7.897244 7.324877 6.270224 7.989277 11.843344 41 42 43 44 45 41 H 0.000000 42 H 6.057106 0.000000 43 H 10.454121 7.573285 0.000000 44 H 5.576979 4.162660 9.346173 0.000000 45 H 11.632311 9.326121 2.300784 10.309556 0.000000 46 H 8.412632 7.795659 4.762611 7.313120 4.292191 47 H 13.167641 11.193280 4.724826 11.460987 2.458078 48 H 10.446734 9.977259 6.318515 8.879870 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629475 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0769525567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0347690099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 3.77D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000039 -0.000001383 -0.000000727 2 9 0.000000060 -0.000000977 -0.000000452 3 9 0.000000001 0.000000737 -0.000000374 4 8 -0.000000121 0.000000702 0.000000167 5 7 0.000000256 -0.000000479 0.000001088 6 7 0.000000094 -0.000000157 -0.000000657 7 7 -0.000000242 0.000000014 0.000001415 8 7 -0.000000137 -0.000000249 0.000001976 9 7 0.000000151 0.000001002 0.000000441 10 6 0.000000125 0.000000007 -0.000000109 11 6 -0.000000018 -0.000000240 -0.000000753 12 6 -0.000000043 -0.000000632 0.000000535 13 6 0.000000019 0.000000245 -0.000000009 14 6 -0.000000017 0.000000481 -0.000001328 15 6 -0.000000021 -0.000000515 -0.000000845 16 6 0.000000073 -0.000000265 -0.000000278 17 6 -0.000000145 0.000000921 -0.000000205 18 6 0.000000042 -0.000000498 -0.000000424 19 6 -0.000000063 -0.000000160 -0.000000432 20 6 0.000000101 0.000001204 -0.000000130 21 6 -0.000000020 -0.000000557 0.000001531 22 6 0.000000043 -0.000001417 -0.000000771 23 6 -0.000000065 0.000000575 -0.000000288 24 6 -0.000000085 -0.000000241 -0.000000326 25 6 0.000000117 0.000000305 0.000002265 26 6 -0.000000045 -0.000000759 -0.000000365 27 6 0.000000024 0.000000402 0.000000050 28 6 0.000000179 -0.000000281 -0.000000288 29 6 0.000000023 0.000000774 0.000000187 30 6 0.000000062 0.000000354 0.000000133 31 6 -0.000000400 0.000000494 0.000000501 32 1 -0.000000042 -0.000000522 -0.000001062 33 1 -0.000000007 -0.000000583 0.000000633 34 1 0.000000048 -0.000001144 0.000000394 35 1 0.000000008 0.000000914 -0.000001147 36 1 -0.000000002 0.000000727 -0.000001396 37 1 -0.000000002 0.000000311 -0.000001853 38 1 0.000000047 0.000000743 0.000000755 39 1 -0.000000052 0.000001326 0.000000085 40 1 0.000000011 -0.000000560 -0.000000516 41 1 -0.000000030 0.000001675 -0.000000027 42 1 0.000000070 -0.000001245 0.000001276 43 1 0.000000010 -0.000001768 -0.000000720 44 1 -0.000000034 0.000000601 0.000002502 45 1 0.000000037 -0.000001212 -0.000000713 46 1 -0.000000004 0.000000727 0.000000067 47 1 -0.000000013 -0.000000673 -0.000000285 48 1 -0.000000032 0.000001278 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000069 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 85 88 184 DE= 6.32D-11 DEPred=-2.71D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00251 0.00361 0.00417 0.00487 0.00545 Eigenvalues --- 0.00605 0.01111 0.01243 0.01530 0.01663 Eigenvalues --- 0.01775 0.01838 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02195 Eigenvalues --- 0.02213 0.02223 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02438 0.02496 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04780 Eigenvalues --- 0.04926 0.05109 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06167 0.06492 0.06913 0.07957 Eigenvalues --- 0.08286 0.08364 0.09238 0.09869 0.12284 Eigenvalues --- 0.13508 0.14320 0.15275 0.15683 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15994 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16545 0.16889 Eigenvalues --- 0.17639 0.19253 0.20854 0.21670 0.21924 Eigenvalues --- 0.22470 0.22800 0.22911 0.23551 0.23817 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25303 Eigenvalues --- 0.25633 0.25906 0.26465 0.27042 0.27194 Eigenvalues --- 0.28409 0.29264 0.29847 0.31386 0.31445 Eigenvalues --- 0.32482 0.33133 0.33988 0.34034 0.34419 Eigenvalues --- 0.34570 0.34628 0.34833 0.34855 0.35285 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35776 0.35916 0.36106 0.36361 0.36701 Eigenvalues --- 0.37531 0.38927 0.41790 0.42374 0.42767 Eigenvalues --- 0.43030 0.43941 0.44294 0.45992 0.46301 Eigenvalues --- 0.46803 0.47144 0.47543 0.47857 0.48433 Eigenvalues --- 0.48832 0.49516 0.49784 0.50957 0.51678 Eigenvalues --- 0.52971 0.53591 0.55199 0.56322 0.61154 Eigenvalues --- 0.63663 0.66730 1.28148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.09497131D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50827168D-03 Quartic linear search produced a step of -0.87586. Iteration 1 RMS(Cart)= 0.00004079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 -0.00000 0.00000 -0.00000 1.87700 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 0.00000 0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 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-3.14121 D83 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 0.00000 0.00000 -0.00000 0.00000 -3.12281 D87 3.13062 -0.00000 -0.00000 0.00000 -0.00000 3.13062 D88 0.00357 -0.00000 -0.00000 0.00000 -0.00000 0.00357 D89 -2.93454 0.00000 0.00001 0.00001 0.00002 -2.93453 D90 0.20893 0.00000 0.00001 0.00000 0.00002 0.20895 D91 0.22280 0.00000 0.00001 0.00000 0.00002 0.22282 D92 -2.91691 0.00000 0.00001 0.00000 0.00002 -2.91689 D93 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 -0.00000 0.00000 0.00000 3.13990 D98 -0.00275 -0.00000 -0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 0.00000 0.00000 -0.00121 D100 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 0.00000 -0.00000 0.00000 -3.12965 D102 0.02637 0.00000 0.00000 -0.00000 0.00000 0.02638 D103 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11710 D105 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13142 D106 -0.00902 -0.00000 -0.00000 0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 0.00000 -0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.172638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719706 2.594769 2 9 0 -3.548503 -0.954851 1.778526 3 9 0 -6.994532 -0.945078 -1.382998 4 8 0 -0.814693 0.222589 -1.278026 5 7 0 -2.097952 2.014386 0.698579 6 7 0 1.549811 -1.063087 0.252817 7 7 0 -1.832679 2.723074 -0.422913 8 7 0 -3.638130 3.568449 0.633390 9 7 0 8.612150 1.019682 -1.665187 10 6 0 -1.509663 -0.228786 -0.144026 11 6 0 -0.881544 -1.592050 0.276927 12 6 0 -1.347337 0.810983 0.992394 13 6 0 -2.997373 -0.431838 -0.467393 14 6 0 -0.813226 -2.562902 -0.906240 15 6 0 0.483071 -1.423733 0.893567 16 6 0 -3.942579 -0.781209 0.494757 17 6 0 -3.470307 -0.266416 -1.769009 18 6 0 2.649741 -0.992352 1.080796 19 6 0 -5.287165 -0.959100 0.221181 20 6 0 -4.810819 -0.435679 -2.096706 21 6 0 -3.181657 2.524964 1.303406 22 6 0 2.404306 -1.311081 2.387671 23 6 0 -5.698476 -0.778911 -1.090276 24 6 0 3.943157 -0.575758 0.505417 25 6 0 -2.782849 3.642509 -0.414580 26 6 0 5.141582 -0.713973 1.215397 27 6 0 3.975161 -0.026234 -0.781532 28 6 0 6.343821 -0.303492 0.662325 29 6 0 5.172799 0.385637 -1.344634 30 6 0 6.363285 0.250380 -0.622607 31 6 0 7.607155 0.675821 -1.200141 32 1 0 -1.539511 -2.010874 1.044091 33 1 0 -0.290328 1.069777 1.080946 34 1 0 -1.705027 0.422719 1.945133 35 1 0 -0.146056 -2.170488 -1.674224 36 1 0 -1.805643 -2.709197 -1.339317 37 1 0 -0.434475 -3.531944 -0.572744 38 1 0 -0.993023 1.173783 -1.371704 39 1 0 -2.753566 -0.004779 -2.537702 40 1 0 -5.985368 -1.226431 1.003856 41 1 0 -5.166834 -0.304933 -3.111211 42 1 0 -3.589795 2.111640 2.214388 43 1 0 3.087507 -1.316033 3.223792 44 1 0 -2.853471 4.391705 -1.189561 45 1 0 5.144377 -1.157909 2.205008 46 1 0 3.046696 0.073337 -1.331470 47 1 0 7.268798 -0.414902 1.216613 48 1 0 5.191307 0.813107 -2.340772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606257 4.266450 6.290062 0.000000 5 N 5.064259 3.476601 6.088340 2.960449 0.000000 6 N 2.560557 5.322810 8.700322 3.096340 4.793300 7 N 5.959205 4.617090 6.404828 2.831950 1.352905 8 N 7.145803 4.666863 5.975214 4.777038 2.188951 9 N 9.352722 12.792163 15.732401 9.468401 11.012862 10 C 3.850644 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126259 6.367303 2.390661 3.829337 12 C 3.656300 2.929386 6.373150 2.405146 1.448424 13 C 5.007412 2.370958 4.132677 2.418573 2.855252 14 C 3.925559 4.156385 6.407277 2.810193 5.017722 15 C 1.747183 4.154106 7.831118 3.018341 4.303530 16 C 5.225517 1.354072 3.587092 3.732832 3.355525 17 C 6.241876 3.614563 3.609674 2.744536 3.629657 18 C 2.536185 6.237504 9.954120 4.363762 5.632686 19 C 6.530945 2.334156 2.342795 4.862820 4.386412 20 C 7.387511 4.108576 2.353183 4.131897 4.601747 21 C 5.927773 3.531208 5.813431 4.191329 1.341984 22 C 1.717087 5.994489 10.133610 5.113846 5.846545 23 C 7.486020 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608515 11.105654 5.143458 6.575801 25 C 7.091312 5.150889 6.302544 4.039187 2.087819 26 C 4.712210 8.711643 12.413313 6.524685 7.753832 27 C 4.967133 8.001359 11.024527 4.821941 6.575527 28 C 6.085796 9.976385 13.509502 7.435459 8.754280 29 C 6.286279 9.360136 12.239943 5.990081 7.726018 30 C 6.763713 10.269449 13.432743 7.207893 8.743557 31 C 8.195602 11.661057 14.692515 8.434394 9.979278 32 H 2.780064 2.385504 6.064975 3.302415 4.078475 33 H 3.339764 3.898903 7.421389 2.560749 2.075090 34 H 3.322123 2.307350 6.397358 3.349851 2.059537 35 H 4.385139 4.997589 6.963337 2.516121 5.191653 36 H 4.794232 3.979477 5.480747 3.095336 5.152738 37 H 3.836540 4.676222 7.098079 3.839076 5.928339 38 H 5.209743 4.580995 6.364575 0.972290 2.492700 39 H 6.446270 4.490478 4.494808 2.323297 3.870448 40 H 6.937737 2.571416 2.606653 5.834597 5.070315 41 H 8.340401 5.191427 2.595570 4.751840 5.414035 42 H 5.801121 3.097588 5.820391 4.844240 2.129021 43 H 2.454608 6.801167 11.090880 6.153119 6.660134 44 H 8.040621 6.154533 6.757741 4.641764 3.128502 45 H 4.447791 8.705704 12.659865 7.039020 8.048858 46 H 4.889546 7.363824 10.092873 3.864642 5.861414 47 H 6.789965 10.845335 14.507985 8.483657 9.690501 48 H 7.106668 9.822351 12.349219 6.127819 7.988368 6 7 8 9 10 6 N 0.000000 7 N 5.121803 0.000000 8 N 6.964961 2.256122 0.000000 9 N 7.608765 10.655480 12.721990 0.000000 10 C 3.195923 2.982549 4.421961 10.311339 0.000000 11 C 2.488346 4.473783 5.861449 10.036093 1.558918 12 C 3.528821 2.427910 3.602809 10.310077 1.548845 13 C 4.646941 3.363326 4.198165 11.761065 1.535929 14 C 3.029324 5.405038 6.924161 10.111806 2.552272 15 C 1.295592 4.928675 6.478725 8.865631 2.544698 16 C 5.504937 4.192111 4.362503 12.865838 2.575324 17 C 5.470288 3.664813 4.528342 12.151156 2.546784 18 C 1.378549 6.013120 7.780642 6.865787 4.402711 19 C 6.837840 5.089866 4.836107 14.165625 3.864745 20 C 6.809663 4.652807 4.986147 13.508530 3.841014 21 C 6.030309 2.199810 1.321419 12.254481 3.531821 22 C 2.312847 6.490441 7.962307 7.771451 4.785395 23 C 7.377149 5.258675 5.110341 14.434663 4.329455 24 C 2.455484 6.715979 8.640992 5.390403 5.502310 25 C 6.431173 1.322215 1.354708 11.759644 4.084253 26 C 3.734871 7.945922 9.785766 4.831994 6.806064 27 C 2.833243 6.435705 8.537326 4.834921 5.525462 28 C 4.871059 8.785955 10.706639 3.509048 7.895125 29 C 4.216241 7.442439 9.574724 3.511966 6.817204 30 C 5.065678 8.563173 10.612041 2.595417 7.902023 31 C 6.467325 9.690500 11.755235 1.159536 9.222259 32 H 3.326910 4.964707 5.975091 10.935296 2.142043 33 H 2.936157 2.715480 4.201362 9.316537 2.161851 34 H 3.957969 3.303872 3.918313 10.946913 2.197091 35 H 2.795673 5.325169 7.103172 9.321129 2.823320 36 H 4.062468 5.509093 6.830697 11.069831 2.769254 37 H 3.273255 6.411137 7.882496 10.185880 3.500098 38 H 3.756150 2.001382 4.092850 9.610891 1.934247 39 H 5.236990 3.572331 4.858625 11.445099 2.706873 40 H 7.574276 5.905852 5.351415 15.008543 4.727035 41 H 7.550153 5.245223 5.600183 13.917830 4.710083 42 H 6.351551 3.227485 2.150391 12.850328 3.920033 43 H 3.354874 7.336285 8.706465 7.738175 5.801575 44 H 7.157101 2.100975 2.148626 11.960653 4.924216 45 H 4.091569 8.405195 10.096576 5.634338 7.117406 46 H 2.458066 5.626268 7.795087 5.655193 4.718232 47 H 5.835739 9.765850 11.626190 3.488179 8.885232 48 H 4.848433 7.527452 9.715786 3.493030 7.128410 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529467 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174090 3.085125 1.393272 3.863945 4.489796 17 C 3.555961 3.645976 1.394717 3.616393 4.904885 18 C 3.670941 4.385939 5.882258 4.290346 2.217115 19 C 4.451206 4.387505 2.448527 4.884607 5.827831 20 C 4.733976 4.805456 2.437880 4.682204 6.159810 21 C 4.826384 2.529662 3.451431 6.031449 5.402815 22 C 3.915481 4.530428 6.172730 4.771731 2.436427 23 C 5.072798 5.079142 2.793636 5.204053 6.524030 24 C 4.935868 5.490859 7.009853 5.344595 3.583562 25 C 5.611929 3.472436 4.080333 6.529032 6.168006 26 C 6.158716 6.669430 8.315887 6.586320 4.723246 27 C 5.211496 5.672454 6.991382 5.420229 4.117481 28 C 7.349477 7.778491 9.410136 7.667376 5.971332 29 C 6.572348 6.939365 8.257695 6.687194 5.502445 30 C 7.529359 7.897861 9.386770 7.713450 6.299076 31 C 8.909712 9.220000 10.687368 9.026545 7.716495 32 H 1.094018 2.828865 2.627413 2.153140 2.111453 33 H 2.842764 1.091827 3.461257 4.173570 2.617413 34 H 2.742322 1.089221 2.867179 4.223691 3.050074 35 H 2.163913 4.176493 3.550964 1.090368 2.747179 36 H 2.171226 4.247186 2.714191 1.092635 3.446216 37 H 2.164487 4.705740 4.023705 1.092572 2.726997 38 H 3.221839 2.417876 2.722723 3.769854 3.749320 39 H 3.734439 3.886454 2.127910 3.601470 4.925735 40 H 5.168281 5.065818 3.424042 5.673242 6.472388 41 H 5.612474 5.716065 3.422344 5.377195 7.015083 42 H 4.980532 2.865937 3.743287 6.268891 5.552628 43 H 4.951117 5.401034 7.171640 5.816146 3.496374 44 H 6.468725 4.455439 4.879427 7.253236 7.020774 45 H 6.341742 6.891249 8.599825 6.866359 4.849568 46 H 4.559772 5.025137 6.126386 4.693567 3.710011 47 H 8.288350 8.705794 10.403385 8.627833 6.867909 48 H 7.036806 7.339201 8.491991 7.036315 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621684 6.789945 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487649 4.161113 6.813682 4.212254 4.793781 22 C 6.644308 7.271890 1.367388 7.998518 8.540140 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888419 7.760680 1.475648 9.242650 9.133606 25 C 4.662740 4.193658 7.295965 5.277366 4.855288 26 C 9.112948 9.125329 2.510953 10.478899 10.492748 27 C 8.055402 7.514505 2.481610 9.363031 8.893299 28 C 10.298850 10.110879 3.780989 11.657799 11.491550 29 C 9.372032 8.678049 3.761301 10.661657 10.045536 30 C 10.417462 9.913670 4.270407 11.743415 11.291778 31 C 11.764011 11.132007 5.706262 13.075037 12.499813 32 H 2.754737 3.832054 4.311446 3.978481 4.800760 33 H 4.136267 4.474363 3.591153 5.461128 5.727015 34 H 2.925692 4.169650 4.659775 4.208699 5.169067 35 H 4.587827 3.832116 4.098123 5.611685 4.994804 36 H 3.412837 2.987126 5.353032 4.197498 3.843645 37 H 4.583982 4.616384 4.323900 5.549634 5.573303 38 H 4.000694 2.892916 4.896593 5.052339 4.206134 39 H 3.348493 1.083080 6.577579 3.865397 2.147660 40 H 2.151835 3.864704 8.638623 1.082374 3.408568 41 H 3.837791 2.163607 8.896309 3.398124 1.083080 42 H 3.383810 4.640785 7.060567 4.035268 5.154150 43 H 7.560144 8.308711 2.211072 8.903830 9.563800 44 H 5.548164 4.734379 8.026701 6.045178 5.287509 45 H 9.254168 9.528921 2.741254 10.620365 10.868867 46 H 7.274292 6.540505 2.666888 8.539900 7.911083 47 H 11.240561 11.147392 4.656993 12.607110 12.525799 48 H 9.695872 8.747333 4.628862 10.931728 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862496 0.000000 23 C 4.793713 8.833708 0.000000 24 C 7.811161 2.540008 9.774897 0.000000 25 C 2.087925 7.700469 5.339139 7.992454 0.000000 26 C 8.931672 3.037013 11.082744 1.399785 9.188709 27 C 7.878808 3.763278 9.707785 1.399728 7.698377 28 C 9.957203 4.417221 12.178447 2.421144 10.001338 29 C 9.021406 4.947070 10.936429 2.420534 8.646649 30 C 9.999459 5.212816 12.114630 2.794989 9.757130 31 C 11.228781 6.624938 13.385370 4.230869 10.833767 32 H 4.830912 4.224762 4.834278 5.692924 5.969451 33 H 3.244509 3.825842 6.113912 4.578364 3.881779 34 H 2.647959 4.482021 5.158029 5.913689 4.134851 35 H 6.334699 4.872568 5.753855 4.900578 6.506174 36 H 6.022777 5.793862 4.352261 6.403383 6.492629 37 H 6.910361 4.664222 5.962947 5.391209 7.550672 38 H 3.711068 5.643517 5.102305 5.563304 3.195961 39 H 4.619196 7.250473 3.371472 7.377852 4.220333 40 H 4.692919 8.503454 2.160548 9.962300 5.997888 41 H 5.606968 9.411280 2.142773 9.805371 5.342050 42 H 1.080417 6.904657 4.870588 8.178512 3.147411 43 H 7.598918 1.079762 9.802713 2.944436 8.502115 44 H 3.131663 8.541813 5.902473 8.587362 1.080221 45 H 9.148730 2.750421 11.338871 2.161119 9.630532 46 H 7.193430 4.020110 8.789912 2.144556 6.896613 47 H 10.856443 5.083089 13.175904 3.404638 10.961705 48 H 9.290694 5.885382 11.076355 3.404059 8.677723 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807959 6.138673 8.075137 7.516939 8.387213 33 H 5.718871 4.781679 6.787713 6.016414 6.916941 34 H 6.978584 6.316707 8.182722 7.624200 8.468804 35 H 6.199231 4.730661 7.145883 5.910383 7.024103 36 H 7.666252 6.397430 8.729706 7.633916 8.718037 37 H 6.498525 5.637241 7.608784 6.883660 7.779332 38 H 6.920267 5.145016 7.755572 6.216048 7.451784 39 H 8.770523 6.954161 9.648412 8.025153 9.319317 40 H 11.140753 10.190202 12.368402 11.516026 12.542551 41 H 11.187060 9.438281 12.113413 10.512169 11.808691 42 H 9.231415 8.412763 10.340140 9.613988 10.515542 43 H 2.935192 4.300480 4.264966 5.302323 5.289533 44 H 9.786350 8.143395 10.491165 8.971824 10.120306 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229750 3.324490 0.000000 34 H 9.832270 2.600317 1.779572 0.000000 35 H 8.272757 3.058827 4.255713 4.717505 0.000000 36 H 10.003923 2.497822 4.736507 4.539454 1.776682 37 H 9.097622 2.479701 4.891964 4.857301 1.774825 38 H 8.616290 4.034446 2.553446 3.474544 3.463094 39 H 10.468850 4.281073 4.507419 4.623635 3.497856 40 H 13.900821 4.514710 6.141010 4.682630 6.493143 41 H 12.953334 5.773581 6.576041 6.170916 5.545578 42 H 11.793738 4.750619 3.640969 2.545055 6.731809 43 H 6.630677 5.161705 4.657644 5.256101 5.930984 44 H 11.101018 6.907149 4.770756 5.186336 7.115291 45 H 4.585071 6.837371 5.980143 7.034219 6.637954 46 H 4.601958 5.569607 4.236552 5.782479 3.917384 47 H 2.672987 8.953390 7.704742 9.042227 8.149790 48 H 2.675109 8.045873 6.467020 8.129010 6.150900 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967233 4.805641 0.000000 39 H 3.106214 4.656194 2.418279 0.000000 40 H 5.015890 6.213974 6.027257 4.947688 0.000000 41 H 4.496410 6.265193 4.757435 2.498574 4.295687 42 H 6.249199 7.040895 4.525799 5.268858 4.283326 43 H 6.834163 5.632788 6.630874 8.308570 9.340942 44 H 7.179358 8.307600 3.721487 4.599623 6.795830 45 H 7.954339 6.668998 7.476451 9.284422 11.194582 46 H 5.593546 5.068754 4.187115 5.924875 9.419200 47 H 9.702682 8.500480 8.802328 10.710315 13.280691 48 H 7.897268 7.324944 6.270176 7.989288 11.843323 41 42 43 44 45 41 H 0.000000 42 H 6.057134 0.000000 43 H 10.454125 7.573255 0.000000 44 H 5.576988 4.162660 9.346185 0.000000 45 H 11.632318 9.326081 2.300791 10.309553 0.000000 46 H 8.412648 7.795563 4.762607 7.313030 4.292191 47 H 13.167653 11.193212 4.724828 11.460954 2.458078 48 H 10.446754 9.977144 6.318511 8.879757 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779120620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357285398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2242 2096. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1432 723. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000024 -0.000001380 -0.000000948 2 9 0.000000018 -0.000000949 -0.000000426 3 9 -0.000000031 0.000000749 -0.000000370 4 8 -0.000000002 0.000000707 0.000000255 5 7 0.000000055 -0.000000307 0.000001413 6 7 -0.000000034 -0.000000262 -0.000000560 7 7 0.000000104 0.000000224 0.000001554 8 7 0.000000126 -0.000000379 0.000002137 9 7 -0.000000018 0.000000918 0.000000521 10 6 -0.000000001 0.000000033 0.000000003 11 6 0.000000001 -0.000000152 -0.000000824 12 6 -0.000000072 -0.000000697 0.000000487 13 6 -0.000000030 0.000000205 -0.000000180 14 6 -0.000000049 0.000000487 -0.000001345 15 6 -0.000000008 -0.000000397 -0.000000718 16 6 0.000000007 -0.000000348 -0.000000378 17 6 -0.000000002 0.000000984 -0.000000002 18 6 -0.000000017 -0.000000628 -0.000000553 19 6 0.000000007 -0.000000118 -0.000000421 20 6 -0.000000043 0.000001112 -0.000000130 21 6 -0.000000114 -0.000000730 0.000001332 22 6 0.000000025 -0.000001331 -0.000000613 23 6 -0.000000006 0.000000548 -0.000000266 24 6 0.000000059 -0.000000318 -0.000000329 25 6 -0.000000181 0.000000179 0.000002056 26 6 0.000000069 -0.000000588 -0.000000372 27 6 0.000000022 0.000000364 -0.000000072 28 6 0.000000019 -0.000000339 -0.000000322 29 6 0.000000097 0.000000735 0.000000253 30 6 0.000000012 0.000000341 0.000000123 31 6 -0.000000141 0.000000605 0.000000384 32 1 0.000000079 -0.000000585 -0.000000996 33 1 0.000000027 -0.000000619 0.000000567 34 1 0.000000062 -0.000001019 0.000000315 35 1 -0.000000046 0.000000917 -0.000001147 36 1 -0.000000015 0.000000687 -0.000001395 37 1 0.000000027 0.000000297 -0.000001881 38 1 -0.000000003 0.000000744 0.000000718 39 1 -0.000000028 0.000001373 0.000000080 40 1 0.000000024 -0.000000568 -0.000000551 41 1 -0.000000041 0.000001687 -0.000000063 42 1 0.000000068 -0.000001203 0.000001217 43 1 0.000000041 -0.000001761 -0.000000686 44 1 -0.000000024 0.000000634 0.000002484 45 1 0.000000023 -0.000001196 -0.000000622 46 1 -0.000000045 0.000000739 0.000000062 47 1 -0.000000008 -0.000000658 -0.000000262 48 1 -0.000000037 0.000001263 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002484 RMS 0.000000700 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 0.000000039 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 88 185 DE= -5.14D-11 DEPred=-3.17D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00250 0.00360 0.00453 0.00488 0.00554 Eigenvalues --- 0.00603 0.01111 0.01240 0.01531 0.01666 Eigenvalues --- 0.01774 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02181 0.02196 Eigenvalues --- 0.02213 0.02223 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02360 0.02439 0.02496 Eigenvalues --- 0.02526 0.03010 0.03359 0.03900 0.04780 Eigenvalues --- 0.04926 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05759 0.06170 0.06492 0.06919 0.07953 Eigenvalues --- 0.08286 0.08362 0.09238 0.09881 0.12280 Eigenvalues --- 0.13510 0.14311 0.15275 0.15683 0.15720 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16543 0.16893 Eigenvalues --- 0.17639 0.19244 0.20850 0.21674 0.21924 Eigenvalues --- 0.22470 0.22800 0.22912 0.23552 0.23816 Eigenvalues --- 0.24223 0.24272 0.24549 0.24885 0.25300 Eigenvalues --- 0.25633 0.25905 0.26468 0.27042 0.27193 Eigenvalues --- 0.28397 0.29263 0.29847 0.31384 0.31445 Eigenvalues --- 0.32480 0.33130 0.33991 0.34038 0.34419 Eigenvalues --- 0.34570 0.34628 0.34831 0.34855 0.35281 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35915 0.36105 0.36360 0.36691 Eigenvalues --- 0.37535 0.38932 0.41787 0.42373 0.42768 Eigenvalues --- 0.43029 0.43942 0.44296 0.45987 0.46301 Eigenvalues --- 0.46805 0.47144 0.47541 0.47857 0.48438 Eigenvalues --- 0.48825 0.49527 0.49779 0.50966 0.51661 Eigenvalues --- 0.52965 0.53585 0.55198 0.56313 0.61152 Eigenvalues --- 0.63663 0.66718 1.28163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.84496525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50451347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07105 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 -0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 0.00000 0.00000 -0.00000 -0.00000 0.02638 D103 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D104 -3.11710 -0.00000 0.00000 -0.00000 -0.00000 -3.11710 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D106 -0.00902 -0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.177846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719673 2.594774 2 9 0 -3.548511 -0.954860 1.778518 3 9 0 -6.994523 -0.945086 -1.383024 4 8 0 -0.814689 0.222609 -1.278011 5 7 0 -2.097971 2.014387 0.698598 6 7 0 1.549817 -1.063085 0.252816 7 7 0 -1.832701 2.723082 -0.422889 8 7 0 -3.638164 3.568434 0.633411 9 7 0 8.612166 1.019640 -1.665203 10 6 0 -1.509664 -0.228776 -0.144018 11 6 0 -0.881540 -1.592039 0.276930 12 6 0 -1.347348 0.810987 0.992408 13 6 0 -2.997371 -0.431834 -0.467396 14 6 0 -0.813221 -2.562888 -0.906240 15 6 0 0.483075 -1.423720 0.893569 16 6 0 -3.942581 -0.781214 0.494748 17 6 0 -3.470299 -0.266407 -1.769013 18 6 0 2.649746 -0.992344 1.080794 19 6 0 -5.287164 -0.959110 0.221164 20 6 0 -4.810808 -0.435674 -2.096717 21 6 0 -3.181683 2.524951 1.303424 22 6 0 2.404308 -1.311054 2.387674 23 6 0 -5.698470 -0.778916 -1.090295 24 6 0 3.943165 -0.575761 0.505413 25 6 0 -2.782880 3.642506 -0.414557 26 6 0 5.141587 -0.713957 1.215401 27 6 0 3.975174 -0.026265 -0.781549 28 6 0 6.343828 -0.303488 0.662325 29 6 0 5.172814 0.385595 -1.344654 30 6 0 6.363297 0.250356 -0.622618 31 6 0 7.607168 0.675787 -1.200155 32 1 0 -1.539505 -2.010867 1.044093 33 1 0 -0.290340 1.069788 1.080962 34 1 0 -1.705036 0.422716 1.945145 35 1 0 -0.146061 -2.170466 -1.674228 36 1 0 -1.805640 -2.709193 -1.339311 37 1 0 -0.434458 -3.531927 -0.572750 38 1 0 -0.993026 1.173803 -1.371687 39 1 0 -2.753555 -0.004761 -2.537701 40 1 0 -5.985371 -1.226448 1.003833 41 1 0 -5.166819 -0.304923 -3.111224 42 1 0 -3.589820 2.111619 2.214402 43 1 0 3.087508 -1.315999 3.223796 44 1 0 -2.853507 4.391706 -1.189534 45 1 0 5.144377 -1.157869 2.205023 46 1 0 3.046712 0.073293 -1.331493 47 1 0 7.268802 -0.414883 1.216620 48 1 0 5.191326 0.813044 -2.340801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606244 4.266449 6.290062 0.000000 5 N 5.064241 3.476596 6.088338 2.960450 0.000000 6 N 2.560556 5.322822 8.700324 3.096341 4.793319 7 N 5.959187 4.617083 6.404821 2.831951 1.352905 8 N 7.145785 4.666850 5.975200 4.777037 2.188951 9 N 9.352722 12.792183 15.732403 9.468409 11.012906 10 C 3.850635 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126261 6.367304 2.390661 3.829337 12 C 3.656283 2.929386 6.373151 2.405144 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855251 14 C 3.925566 4.156380 6.407270 2.810198 5.017722 15 C 1.747182 4.154113 7.831120 3.018336 4.303532 16 C 5.225518 1.354072 3.587092 3.732832 3.355522 17 C 6.241872 3.614563 3.609674 2.744536 3.629657 18 C 2.536185 6.237517 9.954122 4.363758 5.632701 19 C 6.530949 2.334156 2.342795 4.862820 4.386409 20 C 7.387510 4.108576 2.353183 4.131898 4.601747 21 C 5.927755 3.531198 5.813425 4.191329 1.341984 22 C 1.717087 5.994498 10.133613 5.113836 5.846542 23 C 7.486022 3.589340 1.339051 4.988948 4.895536 24 C 3.984185 7.608530 11.105657 5.143459 6.575827 25 C 7.091294 5.150878 6.302529 4.039186 2.087819 26 C 4.712210 8.711656 12.413315 6.524683 7.753847 27 C 4.967134 8.001379 11.024529 4.821950 6.575574 28 C 6.085796 9.976400 13.509504 7.435459 8.754303 29 C 6.286280 9.360157 12.239946 5.990092 7.726069 30 C 6.763713 10.269467 13.432746 7.207899 8.743596 31 C 8.195602 11.661076 14.692517 8.434401 9.979321 32 H 2.780064 2.385506 6.064982 3.302415 4.078471 33 H 3.339745 3.898905 7.421389 2.560744 2.075090 34 H 3.322106 2.307354 6.397364 3.349850 2.059537 35 H 4.385150 4.997582 6.963317 2.516120 5.191652 36 H 4.794235 3.979465 5.480738 3.095352 5.152741 37 H 3.836551 4.676224 7.098080 3.839077 5.928339 38 H 5.209727 4.580993 6.364572 0.972290 2.492702 39 H 6.446264 4.490478 4.494808 2.323298 3.870449 40 H 6.937743 2.571416 2.606653 5.834597 5.070311 41 H 8.340399 5.191427 2.595570 4.751841 5.414035 42 H 5.801104 3.097578 5.820388 4.844240 2.129021 43 H 2.454607 6.801176 11.090884 6.153107 6.660126 44 H 8.040603 6.154521 6.757721 4.641764 3.128502 45 H 4.447791 8.705713 12.659868 7.039014 8.048859 46 H 4.889547 7.363847 10.092876 3.864657 5.861474 47 H 6.789965 10.845348 14.507987 8.483655 9.690517 48 H 7.106669 9.822374 12.349221 6.127834 7.988430 6 7 8 9 10 6 N 0.000000 7 N 5.121822 0.000000 8 N 6.964981 2.256122 0.000000 9 N 7.608765 10.655529 12.722050 0.000000 10 C 3.195931 2.982548 4.421958 10.311353 0.000000 11 C 2.488347 4.473782 5.861445 10.036094 1.558918 12 C 3.528839 2.427909 3.602809 10.310109 1.548845 13 C 4.646945 3.363322 4.198158 11.761074 1.535929 14 C 3.029318 5.405039 6.924156 10.111797 2.552272 15 C 1.295592 4.928676 6.478726 8.865632 2.544698 16 C 5.504944 4.192105 4.362492 12.865851 2.575323 17 C 5.470288 3.664809 4.528335 12.151158 2.546784 18 C 1.378549 6.013134 7.780659 6.865787 4.402715 19 C 6.837845 5.089859 4.836094 14.165635 3.864744 20 C 6.809662 4.652802 4.986138 13.508530 3.841014 21 C 6.030329 2.199810 1.321419 12.254533 3.531819 22 C 2.312847 6.490436 7.962305 7.771451 4.785391 23 C 7.377151 5.258668 5.110329 14.434667 4.329455 24 C 2.455485 6.716006 8.641023 5.390403 5.502318 25 C 6.431193 1.322215 1.354708 11.759703 4.084250 26 C 3.734873 7.945938 9.785786 4.831993 6.806068 27 C 2.833242 6.435756 8.537381 4.834921 5.525478 28 C 4.871060 8.785979 10.706669 3.509047 7.895132 29 C 4.216241 7.442495 9.574786 3.511966 6.817220 30 C 5.065679 8.563215 10.612091 2.595417 7.902035 31 C 6.467326 9.690546 11.755291 1.159536 9.222272 32 H 3.326909 4.964704 5.975084 10.935295 2.142043 33 H 2.936179 2.715479 4.201364 9.316574 2.161850 34 H 3.957985 3.303872 3.918312 10.946944 2.197092 35 H 2.795673 5.325168 7.103165 9.321126 2.823316 36 H 4.062465 5.509099 6.830693 11.069827 2.769258 37 H 3.273238 6.411138 7.882492 10.185854 3.500098 38 H 3.756158 2.001384 4.092851 9.610912 1.934247 39 H 5.236988 3.572328 4.858621 11.445098 2.706873 40 H 7.574283 5.905844 5.351400 15.008555 4.727035 41 H 7.550150 5.245217 5.600176 13.917825 4.710083 42 H 6.351569 3.227485 2.150390 12.850378 3.920031 43 H 3.354874 7.336276 8.706459 7.738176 5.801570 44 H 7.157121 2.100975 2.148626 11.960717 4.924213 45 H 4.091572 8.405196 10.096580 5.634337 7.117407 46 H 2.458065 5.626332 7.795154 5.655194 4.718252 47 H 5.835741 9.765867 11.626213 3.488179 8.885237 48 H 4.848432 7.527521 9.715863 3.493030 7.128430 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082935 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863938 4.489799 17 C 3.555961 3.645976 1.394717 3.616389 4.904883 18 C 3.670941 4.385952 5.882261 4.290344 2.217115 19 C 4.451206 4.387506 2.448527 4.884600 5.827834 20 C 4.733977 4.805457 2.437880 4.682199 6.159809 21 C 4.826381 2.529661 3.451427 6.031445 5.402817 22 C 3.915480 4.530425 6.172729 4.771734 2.436427 23 C 5.072799 5.079144 2.793636 5.204046 6.524031 24 C 4.935869 5.490880 7.009858 5.344590 3.583563 25 C 5.611926 3.472435 4.080324 6.529030 6.168007 26 C 6.158718 6.669442 8.315891 6.586322 4.723248 27 C 5.211496 5.672491 6.991392 5.420214 4.117481 28 C 7.349478 7.778509 9.410141 7.667374 5.971333 29 C 6.572349 6.939404 8.257705 6.687179 5.502446 30 C 7.529360 7.897890 9.386778 7.713442 6.299076 31 C 8.909713 9.220031 10.687377 9.026536 7.716496 32 H 1.094018 2.828861 2.627417 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173573 2.617416 34 H 2.742321 1.089220 2.867183 4.223690 3.050077 35 H 2.163913 4.176494 3.550952 1.090368 2.747184 36 H 2.171227 4.247188 2.714189 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769858 3.749317 39 H 3.734440 3.886455 2.127910 3.601469 4.925731 40 H 5.168282 5.065819 3.424042 5.673234 6.472393 41 H 5.612475 5.716066 3.422344 5.377191 7.015082 42 H 4.980528 2.865936 3.743285 6.268885 5.552629 43 H 4.951116 5.401028 7.171638 5.816150 3.496374 44 H 6.468723 4.455439 4.879417 7.253234 7.020774 45 H 6.341745 6.891250 8.599827 6.866368 4.849570 46 H 4.559771 5.025184 6.126398 4.693545 3.710010 47 H 8.288352 8.705806 10.403389 8.627836 6.867911 48 H 7.036806 7.339247 8.492004 7.036296 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621691 6.789944 0.000000 19 C 1.383619 2.782380 7.983396 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487642 4.161110 6.813698 4.212246 4.793778 22 C 6.644313 7.271887 1.367388 7.998523 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888429 7.760680 1.475649 9.242658 9.133606 25 C 4.662729 4.193650 7.295981 5.277353 4.855276 26 C 9.112956 9.125328 2.510954 10.478905 10.492747 27 C 8.055415 7.514507 2.481610 9.363041 8.893299 28 C 10.298859 10.110879 3.780989 11.657806 11.491549 29 C 9.372046 8.678052 3.761301 10.661668 10.045536 30 C 10.417474 9.913671 4.270408 11.743425 11.291777 31 C 11.764023 11.132008 5.706262 13.075047 12.499812 32 H 2.754741 3.832059 4.311445 3.978487 4.800766 33 H 4.136268 4.474361 3.591168 5.461129 5.727014 34 H 2.925698 4.169653 4.659787 4.208705 5.169072 35 H 4.587814 3.832100 4.098128 5.611670 4.994785 36 H 3.412827 2.987129 5.353031 4.197485 3.843643 37 H 4.583983 4.616384 4.323888 5.549635 5.573303 38 H 4.000692 2.892914 4.896595 5.052337 4.206132 39 H 3.348493 1.083080 6.577575 3.865396 2.147660 40 H 2.151835 3.864704 8.638632 1.082374 3.408568 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383805 4.640785 7.060583 4.035263 5.154150 43 H 7.560148 8.308707 2.211073 8.903836 9.563798 44 H 5.548152 4.734367 8.026716 6.045162 5.287495 45 H 9.254173 9.528920 2.741254 10.620370 10.868866 46 H 7.274307 6.540508 2.666888 8.539911 7.911083 47 H 11.240569 11.147391 4.656993 12.607117 12.525798 48 H 9.695888 8.747336 4.628862 10.931740 10.082736 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793708 8.833710 0.000000 24 C 7.811190 2.540009 9.774900 0.000000 25 C 2.087925 7.700466 5.339125 7.992484 0.000000 26 C 8.931690 3.037012 11.082747 1.399785 9.188728 27 C 7.878858 3.763280 9.707790 1.399728 7.698432 28 C 9.957230 4.417220 12.178450 2.421144 10.001367 29 C 9.021462 4.947071 10.936434 2.420534 8.646712 30 C 9.999503 5.212817 12.114633 2.794989 9.757179 31 C 11.228830 6.624939 13.385374 4.230869 10.833822 32 H 4.830905 4.224761 4.834284 5.692923 5.969445 33 H 3.244511 3.825837 6.113912 4.578390 3.881780 34 H 2.647958 4.482019 5.158035 5.913709 4.134851 35 H 6.334694 4.872577 5.753836 4.900580 6.506169 36 H 6.022773 5.793864 4.352253 6.403381 6.492631 37 H 6.910358 4.664223 5.962948 5.391190 7.550670 38 H 3.711069 5.643508 5.102302 5.563314 3.195962 39 H 4.619196 7.250467 3.371472 7.377848 4.220327 40 H 4.692910 8.503463 2.160548 9.962311 5.997873 41 H 5.606965 9.411277 2.142773 9.805367 5.342038 42 H 1.080417 6.904657 4.870586 8.178540 3.147410 43 H 7.598913 1.079762 9.802716 2.944437 8.502108 44 H 3.131663 8.541810 5.902456 8.587393 1.080221 45 H 9.148733 2.750420 11.338874 2.161119 9.630535 46 H 7.193491 4.020112 8.789916 2.144556 6.896680 47 H 10.856463 5.083088 13.175906 3.404638 10.961727 48 H 9.290763 5.885383 11.076360 3.404059 8.677801 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138672 8.075136 7.516939 8.387213 33 H 5.718885 4.781724 6.787734 6.016459 6.916975 34 H 6.978595 6.316741 8.182738 7.624236 8.468832 35 H 6.199241 4.730650 7.145890 5.910372 7.024101 36 H 7.666255 6.397421 8.729707 7.633908 8.718033 37 H 6.498516 5.637208 7.608771 6.883626 7.779308 38 H 6.920270 5.145040 7.755580 6.216075 7.451802 39 H 8.770519 6.954159 9.648408 8.025152 9.319314 40 H 11.140762 10.190214 12.368412 11.516039 12.542563 41 H 11.187056 9.438276 12.113408 10.512164 11.808686 42 H 9.231433 8.412811 10.340166 9.614041 10.515585 43 H 2.935190 4.300482 4.264966 5.302325 5.289534 44 H 9.786370 8.143451 10.491196 8.971890 10.120358 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229786 3.324486 0.000000 34 H 9.832299 2.600312 1.779572 0.000000 35 H 8.272754 3.058828 4.255717 4.717505 0.000000 36 H 10.003919 2.497819 4.736512 4.539451 1.776682 37 H 9.097596 2.479704 4.891964 4.857300 1.774825 38 H 8.616310 4.034446 2.553443 3.474544 3.463093 39 H 10.468847 4.281078 4.507416 4.623638 3.497841 40 H 13.900834 4.514716 6.141011 4.682635 6.493129 41 H 12.953329 5.773588 6.576040 6.170921 5.545559 42 H 11.793785 4.750611 3.640970 2.545055 6.731803 43 H 6.630678 5.161704 4.657636 5.256097 5.930996 44 H 11.101077 6.907144 4.770757 5.186336 7.115286 45 H 4.585070 6.837371 5.980144 7.034220 6.637972 46 H 4.601958 5.569607 4.236609 5.782522 3.917361 47 H 2.672986 8.953390 7.704756 9.042239 8.149801 48 H 2.675109 8.045873 6.467074 8.129052 6.150882 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967246 4.805642 0.000000 39 H 3.106225 4.656195 2.418277 0.000000 40 H 5.015875 6.213975 6.027254 4.947687 0.000000 41 H 4.496412 6.265194 4.757432 2.498573 4.295687 42 H 6.249191 7.040890 4.525800 5.268859 4.283319 43 H 6.834165 5.632791 6.630862 8.308562 9.340951 44 H 7.179360 8.307598 3.721487 4.599615 6.795813 45 H 7.954347 6.669001 7.476448 9.284418 11.194590 46 H 5.593532 5.068712 4.187150 5.924873 9.419213 47 H 9.702686 8.500472 8.802332 10.710311 13.280700 48 H 7.897256 7.324904 6.270211 7.989287 11.843337 41 42 43 44 45 41 H 0.000000 42 H 6.057135 0.000000 43 H 10.454121 7.573252 0.000000 44 H 5.576972 4.162660 9.346178 0.000000 45 H 11.632315 9.326084 2.300786 10.309556 0.000000 46 H 8.412644 7.795620 4.762610 7.313100 4.292191 47 H 13.167649 11.193232 4.724826 11.460978 2.458078 48 H 10.446749 9.977208 6.318513 8.879841 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775851428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0354016033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2495 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 1.82D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000057 -0.000001442 -0.000000748 2 9 0.000000040 -0.000001016 -0.000000435 3 9 -0.000000016 0.000000722 -0.000000367 4 8 -0.000000060 0.000000663 0.000000122 5 7 0.000000337 -0.000000316 0.000000937 6 7 0.000000274 0.000000010 -0.000000615 7 7 -0.000000423 0.000000099 0.000001587 8 7 -0.000000212 -0.000000069 0.000001916 9 7 0.000000150 0.000001016 0.000000428 10 6 0.000000036 0.000000056 -0.000000035 11 6 -0.000000034 -0.000000233 -0.000000813 12 6 -0.000000119 -0.000000469 0.000000537 13 6 0.000000036 0.000000248 -0.000000178 14 6 -0.000000030 0.000000505 -0.000001345 15 6 -0.000000075 -0.000000609 -0.000000755 16 6 0.000000067 -0.000000251 -0.000000180 17 6 -0.000000123 0.000000908 -0.000000192 18 6 0.000000083 -0.000000494 -0.000000363 19 6 -0.000000078 -0.000000143 -0.000000405 20 6 0.000000083 0.000001166 -0.000000111 21 6 0.000000080 -0.000000912 0.000001593 22 6 0.000000108 -0.000001418 -0.000000927 23 6 -0.000000011 0.000000637 -0.000000366 24 6 -0.000000128 -0.000000248 -0.000000302 25 6 0.000000374 0.000000154 0.000002111 26 6 -0.000000120 -0.000000826 -0.000000423 27 6 -0.000000015 0.000000441 0.000000121 28 6 0.000000106 -0.000000359 -0.000000190 29 6 -0.000000060 0.000000795 0.000000217 30 6 0.000000152 0.000000426 0.000000048 31 6 -0.000000387 0.000000488 0.000000501 32 1 -0.000000036 -0.000000598 -0.000001027 33 1 -0.000000012 -0.000000614 0.000000642 34 1 0.000000043 -0.000001121 0.000000382 35 1 0.000000011 0.000000915 -0.000001141 36 1 -0.000000006 0.000000739 -0.000001381 37 1 0.000000001 0.000000315 -0.000001851 38 1 0.000000006 0.000000729 0.000000738 39 1 -0.000000050 0.000001307 0.000000105 40 1 -0.000000006 -0.000000556 -0.000000499 41 1 -0.000000025 0.000001660 -0.000000016 42 1 -0.000000010 -0.000001240 0.000001395 43 1 -0.000000008 -0.000001801 -0.000000764 44 1 -0.000000042 0.000000637 0.000002515 45 1 0.000000050 -0.000001263 -0.000000729 46 1 0.000000031 0.000000749 0.000000080 47 1 0.000000010 -0.000000725 -0.000000282 48 1 -0.000000047 0.000001339 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002515 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000123 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 88 186 DE= 1.18D-11 DEPred=-9.18D-12 R=-1.29D+00 Trust test=-1.29D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00253 0.00328 0.00366 0.00488 0.00534 Eigenvalues --- 0.00616 0.01112 0.01255 0.01530 0.01655 Eigenvalues --- 0.01789 0.01838 0.01966 0.01994 0.02102 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02194 Eigenvalues --- 0.02213 0.02223 0.02238 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02358 0.02434 0.02498 Eigenvalues --- 0.02526 0.03013 0.03359 0.03898 0.04782 Eigenvalues --- 0.04929 0.05102 0.05415 0.05603 0.05686 Eigenvalues --- 0.05765 0.06172 0.06494 0.06899 0.07990 Eigenvalues --- 0.08287 0.08380 0.09238 0.09894 0.12302 Eigenvalues --- 0.13520 0.14395 0.15275 0.15684 0.15724 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16026 0.16042 0.16133 0.16562 0.16891 Eigenvalues --- 0.17646 0.19287 0.20903 0.21659 0.21924 Eigenvalues --- 0.22471 0.22799 0.22919 0.23575 0.23822 Eigenvalues --- 0.24218 0.24272 0.24554 0.24884 0.25318 Eigenvalues --- 0.25633 0.25907 0.26461 0.27052 0.27205 Eigenvalues --- 0.28420 0.29288 0.29847 0.31390 0.31445 Eigenvalues --- 0.32514 0.33152 0.33993 0.34034 0.34419 Eigenvalues --- 0.34570 0.34628 0.34838 0.34855 0.35293 Eigenvalues --- 0.35416 0.35494 0.35531 0.35641 0.35654 Eigenvalues --- 0.35776 0.35922 0.36105 0.36361 0.36730 Eigenvalues --- 0.37697 0.38922 0.41805 0.42376 0.42777 Eigenvalues --- 0.43037 0.43989 0.44299 0.46023 0.46300 Eigenvalues --- 0.46801 0.47165 0.47542 0.47857 0.48509 Eigenvalues --- 0.48839 0.49583 0.49801 0.51212 0.51765 Eigenvalues --- 0.53077 0.53627 0.55198 0.56342 0.61191 Eigenvalues --- 0.63801 0.66956 1.28217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.45008716D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17268 0.82732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.574451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719698 2.594769 2 9 0 -3.548506 -0.954847 1.778525 3 9 0 -6.994530 -0.945076 -1.383003 4 8 0 -0.814691 0.222591 -1.278023 5 7 0 -2.097954 2.014386 0.698582 6 7 0 1.549812 -1.063090 0.252816 7 7 0 -1.832684 2.723074 -0.422910 8 7 0 -3.638136 3.568445 0.633394 9 7 0 8.612152 1.019684 -1.665185 10 6 0 -1.509663 -0.228785 -0.144024 11 6 0 -0.881543 -1.592049 0.276929 12 6 0 -1.347338 0.810983 0.992397 13 6 0 -2.997373 -0.431837 -0.467394 14 6 0 -0.813228 -2.562902 -0.906238 15 6 0 0.483072 -1.423732 0.893567 16 6 0 -3.942580 -0.781207 0.494755 17 6 0 -3.470304 -0.266417 -1.769011 18 6 0 2.649742 -0.992354 1.080794 19 6 0 -5.287165 -0.959098 0.221178 20 6 0 -4.810816 -0.435679 -2.096709 21 6 0 -3.181660 2.524962 1.303410 22 6 0 2.404306 -1.311076 2.387671 23 6 0 -5.698475 -0.778910 -1.090280 24 6 0 3.943159 -0.575761 0.505415 25 6 0 -2.782856 3.642506 -0.414578 26 6 0 5.141584 -0.713976 1.215395 27 6 0 3.975163 -0.026238 -0.781535 28 6 0 6.343823 -0.303494 0.662323 29 6 0 5.172801 0.385634 -1.344635 30 6 0 6.363287 0.250378 -0.622608 31 6 0 7.607156 0.675821 -1.200141 32 1 0 -1.539510 -2.010872 1.044094 33 1 0 -0.290328 1.069778 1.080946 34 1 0 -1.705024 0.422719 1.945136 35 1 0 -0.146066 -2.170485 -1.674226 36 1 0 -1.805647 -2.709203 -1.339309 37 1 0 -0.434470 -3.531942 -0.572744 38 1 0 -0.993022 1.173785 -1.371701 39 1 0 -2.753562 -0.004780 -2.537703 40 1 0 -5.985370 -1.226427 1.003852 41 1 0 -5.166830 -0.304934 -3.111215 42 1 0 -3.589796 2.111638 2.214392 43 1 0 3.087507 -1.316026 3.223791 44 1 0 -2.853480 4.391701 -1.189559 45 1 0 5.144378 -1.157910 2.205006 46 1 0 3.046698 0.073333 -1.331473 47 1 0 7.268799 -0.414903 1.216612 48 1 0 5.191309 0.813105 -2.340773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441142 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606253 4.266449 6.290062 0.000000 5 N 5.064253 3.476597 6.088340 2.960450 0.000000 6 N 2.560557 5.322815 8.700323 3.096340 4.793305 7 N 5.959199 4.617084 6.404824 2.831950 1.352905 8 N 7.145797 4.666854 5.975208 4.777038 2.188951 9 N 9.352721 12.792166 15.732401 9.468401 11.012865 10 C 3.850641 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367304 2.390661 3.829337 12 C 3.656295 2.929385 6.373151 2.405145 1.448424 13 C 5.007411 2.370958 4.132677 2.418573 2.855253 14 C 3.925561 4.156385 6.407274 2.810195 5.017722 15 C 1.747183 4.154110 7.831119 3.018339 4.303530 16 C 5.225518 1.354072 3.587092 3.732832 3.355523 17 C 6.241874 3.614563 3.609674 2.744536 3.629659 18 C 2.536185 6.237509 9.954121 4.363760 5.632689 19 C 6.530947 2.334156 2.342795 4.862820 4.386410 20 C 7.387510 4.108576 2.353183 4.131898 4.601749 21 C 5.927767 3.531200 5.813430 4.191330 1.341984 22 C 1.717087 5.994492 10.133611 5.113843 5.846543 23 C 7.486021 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608519 11.105655 5.143458 6.575806 25 C 7.091307 5.150880 6.302536 4.039186 2.087819 26 C 4.712210 8.711647 12.413313 6.524684 7.753835 27 C 4.967133 8.001363 11.024527 4.821941 6.575533 28 C 6.085796 9.976389 13.509502 7.435458 8.754284 29 C 6.286279 9.360140 12.239943 5.990082 7.726024 30 C 6.763712 10.269452 13.432743 7.207892 8.743561 31 C 8.195601 11.661060 14.692515 8.434393 9.979282 32 H 2.780063 2.385507 6.064978 3.302415 4.078473 33 H 3.339759 3.898904 7.421389 2.560745 2.075090 34 H 3.322116 2.307352 6.397363 3.349850 2.059538 35 H 4.385145 4.997587 6.963326 2.516118 5.191651 36 H 4.794231 3.979474 5.480744 3.095346 5.152741 37 H 3.836542 4.676228 7.098083 3.839076 5.928339 38 H 5.209737 4.580993 6.364574 0.972290 2.492701 39 H 6.446267 4.490478 4.494808 2.323298 3.870452 40 H 6.937740 2.571416 2.606653 5.834597 5.070312 41 H 8.340400 5.191427 2.595570 4.751840 5.414037 42 H 5.801115 3.097581 5.820393 4.844240 2.129021 43 H 2.454607 6.801170 11.090881 6.153115 6.660130 44 H 8.040616 6.154523 6.757730 4.641763 3.128502 45 H 4.447791 8.705708 12.659866 7.039018 8.048860 46 H 4.889545 7.363828 10.092873 3.864643 5.861421 47 H 6.789965 10.845339 14.507986 8.483656 9.690504 48 H 7.106667 9.822354 12.349219 6.127820 7.988373 6 7 8 9 10 6 N 0.000000 7 N 5.121808 0.000000 8 N 6.964967 2.256122 0.000000 9 N 7.608765 10.655485 12.721996 0.000000 10 C 3.195925 2.982547 4.421960 10.311340 0.000000 11 C 2.488347 4.473782 5.861447 10.036095 1.558918 12 C 3.528825 2.427909 3.602809 10.310079 1.548845 13 C 4.646942 3.363323 4.198162 11.761066 1.535929 14 C 3.029323 5.405038 6.924159 10.111810 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504940 4.192106 4.362497 12.865839 2.575323 17 C 5.470287 3.664811 4.528341 12.151155 2.546785 18 C 1.378549 6.013124 7.780646 6.865787 4.402712 19 C 6.837842 5.089861 4.836100 14.165626 3.864745 20 C 6.809662 4.652805 4.986145 13.508529 3.841014 21 C 6.030314 2.199810 1.321419 12.254485 3.531821 22 C 2.312847 6.490440 7.962306 7.771449 4.785394 23 C 7.377150 5.258671 5.110337 14.434663 4.329455 24 C 2.455484 6.715985 8.640998 5.390403 5.502312 25 C 6.431179 1.322215 1.354708 11.759651 4.084251 26 C 3.734871 7.945927 9.785772 4.831993 6.806065 27 C 2.833243 6.435713 8.537334 4.834921 5.525465 28 C 4.871059 8.785961 10.706645 3.509047 7.895127 29 C 4.216242 7.442447 9.574732 3.511966 6.817206 30 C 5.065679 8.563179 10.612048 2.595417 7.902024 31 C 6.467326 9.690506 11.755242 1.159536 9.222260 32 H 3.326909 4.964705 5.975088 10.935296 2.142043 33 H 2.936162 2.715479 4.201363 9.316538 2.161850 34 H 3.957972 3.303872 3.918313 10.946913 2.197092 35 H 2.795678 5.325166 7.103167 9.321139 2.823317 36 H 4.062469 5.509097 6.830697 11.069839 2.769257 37 H 3.273248 6.411136 7.882495 10.185877 3.500098 38 H 3.756151 2.001382 4.092850 9.610892 1.934247 39 H 5.236988 3.572332 4.858627 11.445098 2.706873 40 H 7.574279 5.905845 5.351405 15.008544 4.727035 41 H 7.550151 5.245221 5.600183 13.917828 4.710083 42 H 6.351555 3.227485 2.150391 12.850331 3.920033 43 H 3.354874 7.336282 8.706462 7.738173 5.801573 44 H 7.157107 2.100975 2.148626 11.960662 4.924214 45 H 4.091569 8.405199 10.096581 5.634337 7.117407 46 H 2.458067 5.626276 7.795095 5.655193 4.718235 47 H 5.835740 9.765854 11.626196 3.488178 8.885233 48 H 4.848434 7.527460 9.715794 3.493030 7.128413 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863943 4.489798 17 C 3.555960 3.645977 1.394717 3.616390 4.904884 18 C 3.670941 4.385942 5.882259 4.290347 2.217115 19 C 4.451207 4.387506 2.448527 4.884605 5.827833 20 C 4.733976 4.805457 2.437880 4.682201 6.159809 21 C 4.826383 2.529662 3.451430 6.031448 5.402815 22 C 3.915480 4.530426 6.172730 4.771732 2.436427 23 C 5.072799 5.079144 2.793636 5.204050 6.524030 24 C 4.935869 5.490862 7.009854 5.344596 3.583562 25 C 5.611927 3.472436 4.080328 6.529031 6.168005 26 C 6.158717 6.669432 8.315888 6.586322 4.723247 27 C 5.211497 5.672458 6.991384 5.420231 4.117481 28 C 7.349478 7.778493 9.410137 7.667378 5.971332 29 C 6.572350 6.939369 8.257696 6.687196 5.502446 30 C 7.529361 7.897864 9.386770 7.713453 6.299076 31 C 8.909713 9.220002 10.687369 9.026548 7.716496 32 H 1.094018 2.828863 2.627415 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173570 2.617413 34 H 2.742321 1.089221 2.867182 4.223691 3.050073 35 H 2.163913 4.176492 3.550956 1.090368 2.747183 36 H 2.171226 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417875 2.722722 3.769856 3.749318 39 H 3.734438 3.886456 2.127910 3.601467 4.925732 40 H 5.168282 5.065818 3.424042 5.673240 6.472390 41 H 5.612474 5.716066 3.422344 5.377192 7.015082 42 H 4.980531 2.865937 3.743288 6.268890 5.552627 43 H 4.951116 5.401031 7.171639 5.816148 3.496374 44 H 6.468724 4.455439 4.879421 7.253234 7.020773 45 H 6.341742 6.891251 8.599826 6.866361 4.849568 46 H 4.559774 5.025142 6.126388 4.693569 3.710011 47 H 8.288351 8.705796 10.403386 8.627836 6.867910 48 H 7.036808 7.339205 8.491992 7.036318 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789944 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487646 4.161115 6.813685 4.212250 4.793783 22 C 6.644310 7.271889 1.367388 7.998520 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888422 7.760680 1.475648 9.242653 9.133606 25 C 4.662733 4.193656 7.295970 5.277358 4.855284 26 C 9.112951 9.125328 2.510954 10.478901 10.492747 27 C 8.055404 7.514504 2.481610 9.363033 8.893298 28 C 10.298853 10.110878 3.780989 11.657801 11.491549 29 C 9.372035 8.678049 3.761301 10.661659 10.045535 30 C 10.417464 9.913669 4.270407 11.743417 11.291777 31 C 11.764013 11.132006 5.706262 13.075038 12.499812 32 H 2.754740 3.832055 4.311445 3.978484 4.800762 33 H 4.136268 4.474363 3.591156 5.461129 5.727015 34 H 2.925696 4.169653 4.659776 4.208704 5.169071 35 H 4.587820 3.832105 4.098130 5.611677 4.994791 36 H 3.412834 2.987128 5.353033 4.197494 3.843645 37 H 4.583986 4.616384 4.323894 5.549639 5.573304 38 H 4.000693 2.892917 4.896592 5.052338 4.206134 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383808 4.640789 7.060569 4.035268 5.154154 43 H 7.560145 8.308709 2.211072 8.903832 9.563799 44 H 5.548156 4.734374 8.026706 6.045168 5.287502 45 H 9.254170 9.528920 2.741254 10.620367 10.868866 46 H 7.274294 6.540504 2.666888 8.539902 7.911082 47 H 11.240563 11.147391 4.656993 12.607112 12.525798 48 H 9.695874 8.747332 4.628862 10.931730 10.082734 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793712 8.833709 0.000000 24 C 7.811166 2.540008 9.774897 0.000000 25 C 2.087925 7.700469 5.339131 7.992461 0.000000 26 C 8.931676 3.037013 11.082745 1.399785 9.188715 27 C 7.878814 3.763278 9.707786 1.399728 7.698386 28 C 9.957207 4.417220 12.178447 2.421144 10.001345 29 C 9.021412 4.947069 10.936430 2.420534 8.646658 30 C 9.999464 5.212815 12.114630 2.794989 9.757137 31 C 11.228786 6.624937 13.385370 4.230869 10.833774 32 H 4.830909 4.224761 4.834281 5.692924 5.969448 33 H 3.244510 3.825840 6.113912 4.578367 3.881779 34 H 2.647959 4.482018 5.158034 5.913691 4.134851 35 H 6.334695 4.872575 5.753844 4.900585 6.506169 36 H 6.022778 5.793862 4.352259 6.403386 6.492632 37 H 6.910360 4.664220 5.962950 5.391202 7.550671 38 H 3.711068 5.643514 5.102304 5.563305 3.195961 39 H 4.619200 7.250471 3.371472 7.377849 4.220333 40 H 4.692914 8.503457 2.160548 9.962304 5.997878 41 H 5.606970 9.411279 2.142773 9.805369 5.342046 42 H 1.080417 6.904655 4.870591 8.178516 3.147410 43 H 7.598915 1.079762 9.802714 2.944436 8.502113 44 H 3.131663 8.541813 5.902463 8.587370 1.080221 45 H 9.148733 2.750421 11.338872 2.161119 9.630537 46 H 7.193437 4.020110 8.789912 2.144556 6.896622 47 H 10.856446 5.083089 13.175904 3.404638 10.961711 48 H 9.290701 5.885381 11.076355 3.404059 8.677732 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718874 4.781683 6.787715 6.016417 6.916943 34 H 6.978584 6.316710 8.182722 7.624202 8.468805 35 H 6.199239 4.730668 7.145892 5.910390 7.024112 36 H 7.666255 6.397435 8.729710 7.633923 8.718043 37 H 6.498519 5.637235 7.608779 6.883655 7.779327 38 H 6.920267 5.145018 7.755572 6.216050 7.451785 39 H 8.770521 6.954159 9.648410 8.025152 9.319315 40 H 11.140757 10.190204 12.368405 11.516028 12.542554 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231418 8.412769 10.340143 9.613993 10.515546 43 H 2.935192 4.300479 4.264966 5.302322 5.289531 44 H 9.786357 8.143404 10.491173 8.971834 10.120316 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229751 3.324488 0.000000 34 H 9.832270 2.600315 1.779572 0.000000 35 H 8.272766 3.058828 4.255713 4.717504 0.000000 36 H 10.003930 2.497819 4.736510 4.539454 1.776682 37 H 9.097617 2.479704 4.891962 4.857301 1.774825 38 H 8.616290 4.034446 2.553443 3.474544 3.463091 39 H 10.468848 4.281074 4.507418 4.623639 3.497844 40 H 13.900823 4.514714 6.141010 4.682634 6.493136 41 H 12.953332 5.773583 6.576041 6.170920 5.545565 42 H 11.793741 4.750616 3.640970 2.545056 6.731805 43 H 6.630675 5.161704 4.657641 5.256097 5.930992 44 H 11.101026 6.907146 4.770756 5.186336 7.115285 45 H 4.585070 6.837370 5.980145 7.034219 6.637962 46 H 4.601957 5.569608 4.236556 5.782483 3.917390 47 H 2.672986 8.953390 7.704744 9.042227 8.149799 48 H 2.675109 8.045874 6.467023 8.129012 6.150907 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805641 0.000000 39 H 3.106219 4.656192 2.418280 0.000000 40 H 5.015885 6.213980 6.027255 4.947688 0.000000 41 H 4.496411 6.265193 4.757435 2.498573 4.295687 42 H 6.249198 7.040895 4.525800 5.268863 4.283323 43 H 6.834163 5.632787 6.630869 8.308566 9.340945 44 H 7.179361 8.307598 3.721486 4.599622 6.795818 45 H 7.954340 6.668993 7.476451 9.284420 11.194586 46 H 5.593552 5.068748 4.187118 5.924873 9.419202 47 H 9.702686 8.500475 8.802328 10.710313 13.280694 48 H 7.897277 7.324940 6.270178 7.989286 11.843325 41 42 43 44 45 41 H 0.000000 42 H 6.057140 0.000000 43 H 10.454123 7.573252 0.000000 44 H 5.576981 4.162660 9.346183 0.000000 45 H 11.632316 9.326083 2.300791 10.309559 0.000000 46 H 8.412646 7.795569 4.762606 7.313040 4.292191 47 H 13.167651 11.193215 4.724827 11.460962 2.458078 48 H 10.446752 9.977150 6.318509 8.879768 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0780268411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0358433067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3360 451. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000043 -0.000001420 -0.000000899 2 9 0.000000035 -0.000001005 -0.000000403 3 9 -0.000000005 0.000000731 -0.000000376 4 8 0.000000000 0.000000666 0.000000192 5 7 -0.000000076 -0.000000328 0.000001250 6 7 -0.000000086 -0.000000170 -0.000000531 7 7 0.000000078 0.000000235 0.000001545 8 7 0.000000010 -0.000000431 0.000002148 9 7 -0.000000043 0.000000891 0.000000514 10 6 -0.000000055 0.000000070 -0.000000050 11 6 0.000000004 -0.000000159 -0.000000798 12 6 0.000000002 -0.000000575 0.000000496 13 6 0.000000006 0.000000253 -0.000000147 14 6 -0.000000012 0.000000506 -0.000001348 15 6 0.000000061 -0.000000518 -0.000000767 16 6 0.000000001 -0.000000260 -0.000000367 17 6 0.000000010 0.000000940 -0.000000017 18 6 0.000000015 -0.000000602 -0.000000531 19 6 0.000000009 -0.000000147 -0.000000400 20 6 -0.000000038 0.000001121 -0.000000125 21 6 -0.000000028 -0.000000748 0.000001432 22 6 0.000000015 -0.000001307 -0.000000652 23 6 -0.000000020 0.000000580 -0.000000280 24 6 0.000000043 -0.000000289 -0.000000274 25 6 -0.000000020 0.000000179 0.000002056 26 6 0.000000059 -0.000000669 -0.000000404 27 6 0.000000005 0.000000459 -0.000000056 28 6 -0.000000028 -0.000000349 -0.000000206 29 6 0.000000046 0.000000712 0.000000223 30 6 -0.000000004 0.000000355 0.000000082 31 6 -0.000000039 0.000000652 0.000000342 32 1 0.000000026 -0.000000613 -0.000001021 33 1 0.000000024 -0.000000609 0.000000648 34 1 0.000000026 -0.000001048 0.000000291 35 1 -0.000000026 0.000000894 -0.000001116 36 1 -0.000000008 0.000000713 -0.000001398 37 1 0.000000003 0.000000304 -0.000001875 38 1 -0.000000036 0.000000734 0.000000702 39 1 -0.000000028 0.000001387 0.000000086 40 1 0.000000019 -0.000000570 -0.000000548 41 1 -0.000000041 0.000001684 -0.000000054 42 1 0.000000046 -0.000001202 0.000001227 43 1 0.000000057 -0.000001774 -0.000000688 44 1 -0.000000013 0.000000647 0.000002484 45 1 0.000000024 -0.000001209 -0.000000617 46 1 -0.000000029 0.000000704 0.000000047 47 1 0.000000004 -0.000000670 -0.000000253 48 1 -0.000000037 0.000001261 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002484 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000020 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 88 187 DE= -4.14D-11 DEPred=-5.57D-11 R= 7.42D-01 Trust test= 7.42D-01 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17637 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-8.08504400D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50865521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 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-0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 0.00000 -0.00000 -0.00000 0.02638 D103 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01006 D104 -3.11710 -0.00000 0.00000 -0.00000 -0.00000 -3.11710 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.930967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719681 2.594772 2 9 0 -3.548509 -0.954856 1.778521 3 9 0 -6.994525 -0.945084 -1.383017 4 8 0 -0.814690 0.222604 -1.278015 5 7 0 -2.097966 2.014387 0.698593 6 7 0 1.549815 -1.063086 0.252816 7 7 0 -1.832695 2.723081 -0.422895 8 7 0 -3.638157 3.568436 0.633405 9 7 0 8.612162 1.019651 -1.665198 10 6 0 -1.509664 -0.228779 -0.144020 11 6 0 -0.881541 -1.592042 0.276929 12 6 0 -1.347345 0.810986 0.992405 13 6 0 -2.997372 -0.431835 -0.467395 14 6 0 -0.813223 -2.562891 -0.906240 15 6 0 0.483074 -1.423723 0.893568 16 6 0 -3.942580 -0.781212 0.494750 17 6 0 -3.470301 -0.266409 -1.769012 18 6 0 2.649745 -0.992346 1.080794 19 6 0 -5.287164 -0.959107 0.221168 20 6 0 -4.810811 -0.435675 -2.096714 21 6 0 -3.181677 2.524953 1.303418 22 6 0 2.404308 -1.311061 2.387673 23 6 0 -5.698471 -0.778914 -1.090290 24 6 0 3.943163 -0.575760 0.505413 25 6 0 -2.782873 3.642506 -0.414563 26 6 0 5.141586 -0.713963 1.215400 27 6 0 3.975171 -0.026257 -0.781545 28 6 0 6.343826 -0.303490 0.662325 29 6 0 5.172810 0.385607 -1.344648 30 6 0 6.363294 0.250363 -0.622615 31 6 0 7.607165 0.675796 -1.200151 32 1 0 -1.539506 -2.010869 1.044093 33 1 0 -0.290337 1.069785 1.080957 34 1 0 -1.705033 0.422718 1.945142 35 1 0 -0.146062 -2.170470 -1.674228 36 1 0 -1.805642 -2.709195 -1.339311 37 1 0 -0.434461 -3.531931 -0.572749 38 1 0 -0.993026 1.173798 -1.371691 39 1 0 -2.753558 -0.004766 -2.537701 40 1 0 -5.985370 -1.226442 1.003839 41 1 0 -5.166823 -0.304926 -3.111220 42 1 0 -3.589815 2.111623 2.214397 43 1 0 3.087508 -1.316008 3.223794 44 1 0 -2.853499 4.391705 -1.189542 45 1 0 5.144377 -1.157881 2.205018 46 1 0 3.046708 0.073305 -1.331487 47 1 0 7.268801 -0.414889 1.216618 48 1 0 5.191321 0.813062 -2.340793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606247 4.266449 6.290062 0.000000 5 N 5.064245 3.476597 6.088339 2.960450 0.000000 6 N 2.560556 5.322819 8.700324 3.096341 4.793315 7 N 5.959191 4.617085 6.404823 2.831951 1.352905 8 N 7.145789 4.666851 5.975201 4.777037 2.188951 9 N 9.352721 12.792178 15.732403 9.468408 11.012895 10 C 3.850637 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126261 6.367304 2.390661 3.829337 12 C 3.656288 2.929386 6.373151 2.405145 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855252 14 C 3.925565 4.156382 6.407271 2.810196 5.017722 15 C 1.747183 4.154112 7.831119 3.018337 4.303532 16 C 5.225518 1.354072 3.587092 3.732832 3.355522 17 C 6.241873 3.614563 3.609674 2.744536 3.629657 18 C 2.536185 6.237514 9.954122 4.363759 5.632697 19 C 6.530948 2.334156 2.342795 4.862819 4.386410 20 C 7.387510 4.108576 2.353183 4.131898 4.601748 21 C 5.927760 3.531198 5.813424 4.191329 1.341984 22 C 1.717087 5.994496 10.133612 5.113838 5.846543 23 C 7.486021 3.589340 1.339051 4.988947 4.895536 24 C 3.984184 7.608527 11.105656 5.143459 6.575821 25 C 7.091298 5.150879 6.302531 4.039186 2.087819 26 C 4.712210 8.711653 12.413315 6.524684 7.753844 27 C 4.967134 8.001374 11.024529 4.821948 6.575562 28 C 6.085796 9.976396 13.509504 7.435459 8.754298 29 C 6.286280 9.360152 12.239945 5.990090 7.726056 30 C 6.763713 10.269463 13.432745 7.207898 8.743586 31 C 8.195602 11.661071 14.692517 8.434400 9.979310 32 H 2.780064 2.385507 6.064981 3.302415 4.078472 33 H 3.339750 3.898905 7.421389 2.560745 2.075090 34 H 3.322110 2.307353 6.397363 3.349850 2.059537 35 H 4.385148 4.997583 6.963320 2.516118 5.191651 36 H 4.794234 3.979468 5.480740 3.095349 5.152741 37 H 3.836548 4.676225 7.098081 3.839076 5.928339 38 H 5.209731 4.580993 6.364573 0.972290 2.492702 39 H 6.446265 4.490478 4.494808 2.323298 3.870450 40 H 6.937742 2.571416 2.606653 5.834597 5.070312 41 H 8.340399 5.191427 2.595570 4.751840 5.414035 42 H 5.801109 3.097578 5.820386 4.844239 2.129021 43 H 2.454607 6.801174 11.090883 6.153110 6.660128 44 H 8.040607 6.154523 6.757725 4.641764 3.128502 45 H 4.447791 8.705711 12.659867 7.039016 8.048859 46 H 4.889547 7.363841 10.092876 3.864654 5.861459 47 H 6.789965 10.845345 14.507987 8.483656 9.690513 48 H 7.106668 9.822368 12.349221 6.127831 7.988414 6 7 8 9 10 6 N 0.000000 7 N 5.121818 0.000000 8 N 6.964976 2.256122 0.000000 9 N 7.608765 10.655516 12.722036 0.000000 10 C 3.195929 2.982548 4.421958 10.311350 0.000000 11 C 2.488347 4.473783 5.861445 10.036094 1.558918 12 C 3.528835 2.427909 3.602809 10.310101 1.548845 13 C 4.646945 3.363324 4.198158 11.761072 1.535929 14 C 3.029319 5.405039 6.924156 10.111800 2.552272 15 C 1.295592 4.928676 6.478726 8.865632 2.544698 16 C 5.504943 4.192107 4.362492 12.865848 2.575323 17 C 5.470288 3.664811 4.528335 12.151158 2.546784 18 C 1.378549 6.013131 7.780655 6.865787 4.402714 19 C 6.837844 5.089861 4.836094 14.165632 3.864744 20 C 6.809662 4.652804 4.986138 13.508530 3.841014 21 C 6.030324 2.199810 1.321419 12.254520 3.531819 22 C 2.312847 6.490438 7.962307 7.771450 4.785392 23 C 7.377150 5.258670 5.110330 14.434666 4.329455 24 C 2.455485 6.715999 8.641016 5.390403 5.502317 25 C 6.431188 1.322215 1.354708 11.759689 4.084250 26 C 3.734872 7.945934 9.785782 4.831993 6.806068 27 C 2.833243 6.435743 8.537368 4.834920 5.525474 28 C 4.871060 8.785973 10.706663 3.509047 7.895131 29 C 4.216242 7.442480 9.574771 3.511966 6.817217 30 C 5.065679 8.563204 10.612079 2.595417 7.902032 31 C 6.467326 9.690534 11.755278 1.159536 9.222269 32 H 3.326909 4.964705 5.975086 10.935295 2.142043 33 H 2.936174 2.715479 4.201364 9.316564 2.161850 34 H 3.957981 3.303872 3.918312 10.946935 2.197092 35 H 2.795675 5.325167 7.103164 9.321129 2.823316 36 H 4.062467 5.509099 6.830693 11.069830 2.769258 37 H 3.273241 6.411138 7.882492 10.185859 3.500098 38 H 3.756156 2.001384 4.092850 9.610907 1.934247 39 H 5.236988 3.572330 4.858621 11.445098 2.706873 40 H 7.574282 5.905846 5.351400 15.008552 4.727035 41 H 7.550150 5.245220 5.600176 13.917827 4.710083 42 H 6.351565 3.227485 2.150390 12.850366 3.920030 43 H 3.354874 7.336278 8.706462 7.738175 5.801571 44 H 7.157116 2.100975 2.148626 11.960701 4.924213 45 H 4.091571 8.405196 10.096581 5.634337 7.117407 46 H 2.458066 5.626315 7.795137 5.655193 4.718248 47 H 5.835741 9.765863 11.626209 3.488179 8.885236 48 H 4.848433 7.527503 9.715844 3.493030 7.128425 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863940 4.489799 17 C 3.555961 3.645976 1.394717 3.616389 4.904884 18 C 3.670941 4.385949 5.882261 4.290345 2.217115 19 C 4.451206 4.387506 2.448527 4.884601 5.827834 20 C 4.733976 4.805457 2.437880 4.682199 6.159809 21 C 4.826381 2.529661 3.451426 6.031445 5.402817 22 C 3.915481 4.530425 6.172730 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204047 6.524031 24 C 4.935869 5.490875 7.009857 5.344592 3.583562 25 C 5.611927 3.472435 4.080326 6.529030 6.168006 26 C 6.158718 6.669439 8.315890 6.586322 4.723247 27 C 5.211497 5.672482 6.991390 5.420219 4.117481 28 C 7.349478 7.778504 9.410140 7.667375 5.971333 29 C 6.572349 6.939394 8.257703 6.687184 5.502446 30 C 7.529361 7.897883 9.386776 7.713445 6.299076 31 C 8.909713 9.220023 10.687375 9.026539 7.716496 32 H 1.094018 2.828863 2.627417 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173572 2.617416 34 H 2.742322 1.089220 2.867183 4.223691 3.050076 35 H 2.163913 4.176493 3.550953 1.090368 2.747184 36 H 2.171226 4.247188 2.714190 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769857 3.749318 39 H 3.734439 3.886455 2.127910 3.601468 4.925732 40 H 5.168282 5.065819 3.424042 5.673236 6.472392 41 H 5.612474 5.716066 3.422344 5.377191 7.015082 42 H 4.980529 2.865936 3.743284 6.268885 5.552629 43 H 4.951116 5.401030 7.171639 5.816150 3.496374 44 H 6.468723 4.455439 4.879419 7.253233 7.020774 45 H 6.341744 6.891250 8.599827 6.866366 4.849569 46 H 4.559772 5.025172 6.126396 4.693552 3.710011 47 H 8.288352 8.705803 10.403388 8.627835 6.867910 48 H 7.036806 7.339235 8.492001 7.036302 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621690 6.789944 0.000000 19 C 1.383619 2.782380 7.983395 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487642 4.161110 6.813695 4.212245 4.793777 22 C 6.644312 7.271888 1.367388 7.998522 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888427 7.760680 1.475648 9.242657 9.133606 25 C 4.662731 4.193651 7.295977 5.277355 4.855279 26 C 9.112954 9.125328 2.510954 10.478904 10.492747 27 C 8.055412 7.514507 2.481610 9.363039 8.893299 28 C 10.298857 10.110879 3.780989 11.657804 11.491549 29 C 9.372043 8.678052 3.761301 10.661665 10.045536 30 C 10.417471 9.913671 4.270408 11.743423 11.291778 31 C 11.764020 11.132008 5.706262 13.075044 12.499813 32 H 2.754741 3.832058 4.311445 3.978486 4.800765 33 H 4.136268 4.474362 3.591165 5.461129 5.727015 34 H 2.925697 4.169653 4.659784 4.208704 5.169072 35 H 4.587816 3.832101 4.098128 5.611672 4.994786 36 H 3.412829 2.987128 5.353031 4.197488 3.843644 37 H 4.583984 4.616384 4.323889 5.549637 5.573304 38 H 4.000692 2.892914 4.896595 5.052337 4.206132 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383803 4.640783 7.060580 4.035262 5.154148 43 H 7.560147 8.308708 2.211073 8.903835 9.563798 44 H 5.548154 4.734370 8.026713 6.045165 5.287498 45 H 9.254172 9.528920 2.741254 10.620369 10.868866 46 H 7.274304 6.540508 2.666888 8.539909 7.911083 47 H 11.240567 11.147391 4.656993 12.607115 12.525798 48 H 9.695884 8.747336 4.628862 10.931738 10.082736 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793707 8.833710 0.000000 24 C 7.811184 2.540009 9.774899 0.000000 25 C 2.087925 7.700468 5.339127 7.992477 0.000000 26 C 8.931687 3.037012 11.082746 1.399785 9.188724 27 C 7.878846 3.763279 9.707789 1.399729 7.698419 28 C 9.957224 4.417220 12.178449 2.421144 10.001361 29 C 9.021448 4.947071 10.936433 2.420534 8.646696 30 C 9.999493 5.212816 12.114633 2.794989 9.757167 31 C 11.228818 6.624938 13.385373 4.230869 10.833808 32 H 4.830907 4.224761 4.834283 5.692924 5.969447 33 H 3.244511 3.825839 6.113912 4.578383 3.881780 34 H 2.647958 4.482020 5.158034 5.913704 4.134851 35 H 6.334693 4.872577 5.753839 4.900581 6.506168 36 H 6.022773 5.793863 4.352255 6.403382 6.492631 37 H 6.910358 4.664222 5.962949 5.391194 7.550670 38 H 3.711068 5.643511 5.102302 5.563312 3.195961 39 H 4.619195 7.250468 3.371472 7.377849 4.220328 40 H 4.692910 8.503461 2.160548 9.962308 5.997876 41 H 5.606965 9.411278 2.142773 9.805368 5.342041 42 H 1.080417 6.904658 4.870584 8.178534 3.147410 43 H 7.598915 1.079762 9.802715 2.944437 8.502110 44 H 3.131663 8.541811 5.902459 8.587386 1.080221 45 H 9.148734 2.750420 11.338873 2.161119 9.630536 46 H 7.193475 4.020112 8.789916 2.144556 6.896663 47 H 10.856459 5.083088 13.175905 3.404638 10.961722 48 H 9.290745 5.885383 11.076359 3.404059 8.677781 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138673 8.075136 7.516939 8.387213 33 H 5.718882 4.781712 6.787728 6.016447 6.916966 34 H 6.978592 6.316732 8.182734 7.624226 8.468824 35 H 6.199240 4.730655 7.145890 5.910377 7.024104 36 H 7.666255 6.397425 8.729707 7.633912 8.718036 37 H 6.498516 5.637215 7.608772 6.883634 7.779312 38 H 6.920270 5.145034 7.755578 6.216069 7.451798 39 H 8.770520 6.954159 9.648409 8.025153 9.319315 40 H 11.140760 10.190212 12.368410 11.516036 12.542560 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231429 8.412800 10.340161 9.614028 10.515575 43 H 2.935191 4.300482 4.264965 5.302325 5.289533 44 H 9.786366 8.143437 10.491189 8.971874 10.120346 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229776 3.324487 0.000000 34 H 9.832291 2.600314 1.779572 0.000000 35 H 8.272757 3.058828 4.255716 4.717505 0.000000 36 H 10.003922 2.497819 4.736511 4.539453 1.776682 37 H 9.097601 2.479704 4.891964 4.857301 1.774825 38 H 8.616305 4.034446 2.553443 3.474544 3.463092 39 H 10.468848 4.281077 4.507417 4.623638 3.497841 40 H 13.900831 4.514715 6.141011 4.682635 6.493131 41 H 12.953330 5.773586 6.576040 6.170920 5.545560 42 H 11.793774 4.750613 3.640971 2.545055 6.731802 43 H 6.630677 5.161704 4.657638 5.256097 5.930995 44 H 11.101062 6.907145 4.770756 5.186336 7.115285 45 H 4.585070 6.837371 5.980144 7.034220 6.637969 46 H 4.601957 5.569607 4.236594 5.782511 3.917369 47 H 2.672986 8.953390 7.704753 9.042235 8.149800 48 H 2.675109 8.045873 6.467059 8.129041 6.150889 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805641 0.000000 39 H 3.106223 4.656194 2.418277 0.000000 40 H 5.015879 6.213977 6.027255 4.947688 0.000000 41 H 4.496411 6.265193 4.757433 2.498573 4.295687 42 H 6.249192 7.040891 4.525799 5.268858 4.283318 43 H 6.834165 5.632789 6.630865 8.308564 9.340949 44 H 7.179360 8.307598 3.721487 4.599617 6.795816 45 H 7.954345 6.668998 7.476449 9.284419 11.194588 46 H 5.593538 5.068722 4.187141 5.924874 9.419211 47 H 9.702686 8.500472 8.802332 10.710312 13.280698 48 H 7.897262 7.324914 6.270202 7.989288 11.843334 41 42 43 44 45 41 H 0.000000 42 H 6.057133 0.000000 43 H 10.454122 7.573254 0.000000 44 H 5.576976 4.162660 9.346180 0.000000 45 H 11.632316 9.326085 2.300787 10.309557 0.000000 46 H 8.412645 7.795606 4.762609 7.313082 4.292191 47 H 13.167650 11.193228 4.724826 11.460973 2.458078 48 H 10.446751 9.977192 6.318512 8.879819 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832805 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0777162816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0355327414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2399 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3124. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000026 -0.000001435 -0.000000788 2 9 0.000000029 -0.000000982 -0.000000431 3 9 -0.000000006 0.000000742 -0.000000365 4 8 -0.000000035 0.000000700 0.000000155 5 7 0.000000255 -0.000000433 0.000001035 6 7 0.000000196 -0.000000096 -0.000000579 7 7 -0.000000284 0.000000130 0.000001534 8 7 -0.000000090 -0.000000179 0.000001928 9 7 0.000000010 0.000000978 0.000000502 10 6 0.000000053 0.000000055 -0.000000044 11 6 -0.000000005 -0.000000207 -0.000000793 12 6 -0.000000053 -0.000000528 0.000000526 13 6 0.000000030 0.000000238 -0.000000137 14 6 -0.000000017 0.000000480 -0.000001342 15 6 -0.000000036 -0.000000502 -0.000000747 16 6 0.000000020 -0.000000303 -0.000000220 17 6 -0.000000114 0.000000928 -0.000000170 18 6 0.000000037 -0.000000533 -0.000000464 19 6 -0.000000046 -0.000000123 -0.000000410 20 6 0.000000037 0.000001146 -0.000000110 21 6 0.000000053 -0.000000747 0.000001560 22 6 0.000000081 -0.000001379 -0.000000840 23 6 -0.000000020 0.000000598 -0.000000345 24 6 -0.000000082 -0.000000274 -0.000000326 25 6 0.000000166 0.000000212 0.000002142 26 6 -0.000000127 -0.000000772 -0.000000416 27 6 -0.000000054 0.000000392 0.000000134 28 6 0.000000067 -0.000000456 -0.000000029 29 6 -0.000000238 0.000000803 0.000000127 30 6 -0.000000031 0.000000335 0.000000158 31 6 0.000000144 0.000000667 0.000000253 32 1 -0.000000016 -0.000000573 -0.000001028 33 1 -0.000000003 -0.000000601 0.000000637 34 1 0.000000035 -0.000001125 0.000000367 35 1 -0.000000002 0.000000912 -0.000001142 36 1 -0.000000019 0.000000726 -0.000001396 37 1 -0.000000002 0.000000303 -0.000001856 38 1 0.000000011 0.000000739 0.000000732 39 1 -0.000000038 0.000001318 0.000000093 40 1 0.000000001 -0.000000552 -0.000000516 41 1 -0.000000029 0.000001664 -0.000000025 42 1 0.000000004 -0.000001250 0.000001354 43 1 0.000000011 -0.000001785 -0.000000738 44 1 -0.000000037 0.000000612 0.000002509 45 1 0.000000051 -0.000001253 -0.000000715 46 1 0.000000021 0.000000757 0.000000081 47 1 0.000000063 -0.000000699 -0.000000279 48 1 -0.000000016 0.000001353 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002509 RMS 0.000000706 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 0.000000098 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 2.23D-11 DEPred=-2.93D-12 R=-7.60D+00 Trust test=-7.60D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17637 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.84450377D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50865520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62733 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20904 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A49 2.11256 -0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 0.00000 0.00000 -0.00000 -0.00000 2.14066 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24924 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 -0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10043 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00001 0.00001 -0.00598 D4 3.12240 -0.00000 0.00000 -0.00001 -0.00001 3.12240 D5 -2.82730 -0.00000 0.00000 0.00001 0.00001 -2.82729 D6 -0.74197 0.00000 0.00000 0.00001 0.00001 -0.74196 D7 1.37385 0.00000 0.00000 0.00001 0.00001 1.37386 D8 3.03543 0.00000 0.00000 0.00001 0.00001 3.03544 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 0.00001 0.00001 -1.03351 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-0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000518 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-1.107700D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749452 -1.719783 2.594755 2 9 0 -3.548487 -0.954791 1.778551 3 9 0 -6.994557 -0.945037 -1.382927 4 8 0 -0.814698 0.222523 -1.278066 5 7 0 -2.097892 2.014384 0.698524 6 7 0 1.549797 -1.063114 0.252813 7 7 0 -1.832627 2.723040 -0.422989 8 7 0 -3.638034 3.568482 0.633333 9 7 0 8.612101 1.019851 -1.665113 10 6 0 -1.509659 -0.228817 -0.144047 11 6 0 -0.881557 -1.592084 0.276924 12 6 0 -1.347297 0.810970 0.992352 13 6 0 -2.997377 -0.431850 -0.467389 14 6 0 -0.813255 -2.562952 -0.906230 15 6 0 0.483061 -1.423777 0.893560 16 6 0 -3.942576 -0.781176 0.494783 17 6 0 -3.470324 -0.266457 -1.769004 18 6 0 2.649728 -0.992392 1.080791 19 6 0 -5.287170 -0.959048 0.221230 20 6 0 -4.810843 -0.435701 -2.096678 21 6 0 -3.181572 2.525001 1.303363 22 6 0 2.404300 -1.311154 2.387659 23 6 0 -5.698495 -0.778887 -1.090227 24 6 0 3.943138 -0.575765 0.505423 25 6 0 -2.782771 3.642500 -0.414656 26 6 0 5.141574 -0.714050 1.215372 27 6 0 3.975123 -0.026134 -0.781481 28 6 0 6.343806 -0.303525 0.662316 29 6 0 5.172754 0.385780 -1.344566 30 6 0 6.363251 0.250459 -0.622568 31 6 0 7.607112 0.675949 -1.200083 32 1 0 -1.539530 -2.010888 1.044094 33 1 0 -0.290281 1.069746 1.080880 34 1 0 -1.704977 0.422731 1.945104 35 1 0 -0.146085 -2.170556 -1.674222 36 1 0 -1.805676 -2.709242 -1.339302 37 1 0 -0.434514 -3.531995 -0.572723 38 1 0 -0.993007 1.173721 -1.371756 39 1 0 -2.753587 -0.004857 -2.537714 40 1 0 -5.985368 -1.226343 1.003922 41 1 0 -5.166870 -0.304978 -3.111182 42 1 0 -3.589700 2.111707 2.214362 43 1 0 3.087504 -1.316116 3.223777 44 1 0 -2.853391 4.391680 -1.189652 45 1 0 5.144380 -1.158073 2.204942 46 1 0 3.046651 0.073486 -1.331396 47 1 0 7.268791 -0.414986 1.216579 48 1 0 5.191248 0.813336 -2.340667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441135 0.000000 3 F 8.740244 4.676584 0.000000 4 O 4.606284 4.266448 6.290060 0.000000 5 N 5.064292 3.476591 6.088345 2.960449 0.000000 6 N 2.560558 5.322792 8.700321 3.096335 4.793254 7 N 5.959243 4.617077 6.404826 2.831947 1.352904 8 N 7.145835 4.666856 5.975233 4.777041 2.188952 9 N 9.352717 12.792104 15.732393 9.468372 11.012712 10 C 3.850661 2.894865 5.668501 1.404521 2.467366 11 C 2.837047 3.126266 6.367303 2.390661 3.829338 12 C 3.656332 2.929379 6.373151 2.405146 1.448424 13 C 5.007417 2.370958 4.132677 2.418572 2.855256 14 C 3.925543 4.156408 6.407291 2.810184 5.017722 15 C 1.747183 4.154098 7.831114 3.018350 4.303522 16 C 5.225514 1.354072 3.587093 3.732831 3.355522 17 C 6.241880 3.614563 3.609674 2.744535 3.629670 18 C 2.536185 6.237479 9.954114 4.363768 5.632648 19 C 6.530937 2.334156 2.342795 4.862819 4.386411 20 C 7.387509 4.108576 2.353183 4.131896 4.601758 21 C 5.927802 3.531202 5.813448 4.191333 1.341984 22 C 1.717087 5.994470 10.133601 5.113868 5.846547 23 C 7.486013 3.589340 1.339051 4.988946 4.895542 24 C 3.984183 7.608480 11.105648 5.143452 6.575728 25 C 7.091349 5.150880 6.302554 4.039187 2.087820 26 C 4.712211 8.711617 12.413307 6.524689 7.753795 27 C 4.967128 8.001305 11.024518 4.821909 6.575381 28 C 6.085795 9.976352 13.509497 7.435455 8.754215 29 C 6.286274 9.360076 12.239935 5.990046 7.725856 30 C 6.763709 10.269399 13.432736 7.207871 8.743435 31 C 8.195598 11.661002 14.692507 8.434367 9.979139 32 H 2.780060 2.385514 6.064964 3.302413 4.078480 33 H 3.339810 3.898898 7.421389 2.560747 2.075089 34 H 3.322143 2.307344 6.397362 3.349852 2.059539 35 H 4.385128 4.997606 6.963356 2.516110 5.191647 36 H 4.794216 3.979509 5.480767 3.095325 5.152743 37 H 3.836510 4.676248 7.098094 3.839069 5.928339 38 H 5.209773 4.580991 6.364579 0.972290 2.492699 39 H 6.446277 4.490477 4.494808 2.323296 3.870466 40 H 6.937725 2.571416 2.606653 5.834596 5.070310 41 H 8.340399 5.191427 2.595570 4.751839 5.414049 42 H 5.801143 3.097587 5.820415 4.844245 2.129021 43 H 2.454609 6.801148 11.090869 6.153144 6.660140 44 H 8.040659 6.154522 6.757748 4.641763 3.128502 45 H 4.447793 8.705692 12.659858 7.039034 8.048868 46 H 4.889539 7.363760 10.092864 3.864591 5.861227 47 H 6.789966 10.845308 14.507980 8.483659 9.690458 48 H 7.106661 9.822281 12.349210 6.127770 7.988164 6 7 8 9 10 6 N 0.000000 7 N 5.121764 0.000000 8 N 6.964918 2.256122 0.000000 9 N 7.608766 10.655330 12.721800 0.000000 10 C 3.195907 2.982546 4.421966 10.311297 0.000000 11 C 2.488348 4.473780 5.861454 10.036098 1.558917 12 C 3.528777 2.427909 3.602811 10.309964 1.548845 13 C 4.646932 3.363324 4.198177 11.761035 1.535929 14 C 3.029342 5.405030 6.924169 10.111861 2.552271 15 C 1.295593 4.928671 6.478719 8.865631 2.544698 16 C 5.504926 4.192102 4.362507 12.865799 2.575323 17 C 5.470286 3.664819 4.528367 12.151147 2.546785 18 C 1.378549 6.013093 7.780601 6.865785 4.402700 19 C 6.837832 5.089858 4.836115 14.165594 3.864745 20 C 6.809663 4.652812 4.986174 13.508528 3.841014 21 C 6.030264 2.199809 1.321420 12.254307 3.531827 22 C 2.312848 6.490455 7.962306 7.771444 4.785400 23 C 7.377146 5.258672 5.110360 14.434649 4.329455 24 C 2.455484 6.715916 8.640910 5.390402 5.502288 25 C 6.431133 1.322214 1.354708 11.759466 4.084255 26 C 3.734866 7.945897 9.785722 4.831994 6.806053 27 C 2.833248 6.435560 8.537162 4.834920 5.525417 28 C 4.871056 8.785900 10.706560 3.509047 7.895107 29 C 4.216246 7.442274 9.574532 3.511966 6.817156 30 C 5.065679 8.563054 10.611893 2.595417 7.901987 31 C 6.467326 9.690362 11.755062 1.159536 9.222219 32 H 3.326912 4.964707 5.975100 10.935300 2.142043 33 H 2.936099 2.715480 4.201361 9.316403 2.161850 34 H 3.957921 3.303873 3.918317 10.946795 2.197092 35 H 2.795694 5.325156 7.103174 9.321191 2.823317 36 H 4.062483 5.509087 6.830713 11.069886 2.769254 37 H 3.273282 6.411130 7.882505 10.185964 3.500097 38 H 3.756129 2.001377 4.092852 9.610818 1.934247 39 H 5.236990 3.572345 4.858656 11.445100 2.706872 40 H 7.574267 5.905841 5.351416 15.008505 4.727035 41 H 7.550156 5.245231 5.600216 13.917842 4.710083 42 H 6.351504 3.227484 2.150391 12.850153 3.920041 43 H 3.354874 7.336305 8.706467 7.738162 5.801583 44 H 7.157063 2.100974 2.148626 11.960469 4.924216 45 H 4.091559 8.405218 10.096588 5.634338 7.117408 46 H 2.458078 5.626072 7.794881 5.655193 4.718171 47 H 5.835735 9.765818 11.626136 3.488178 8.885220 48 H 4.848440 7.527236 9.715541 3.493030 7.128351 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908090 3.082947 0.000000 15 C 1.506900 2.890340 3.866464 2.493471 0.000000 16 C 3.174094 3.085122 1.393272 3.863964 4.489791 17 C 3.555956 3.645981 1.394717 3.616391 4.904884 18 C 3.670941 4.385903 5.882250 4.290357 2.217114 19 C 4.451209 4.387504 2.448527 4.884628 5.827826 20 C 4.733973 4.805460 2.437879 4.682208 6.159808 21 C 4.826390 2.529663 3.451444 6.031459 5.402807 22 C 3.915480 4.530427 6.172729 4.771726 2.436427 23 C 5.072798 5.079144 2.793635 5.204067 6.524026 24 C 4.935869 5.490796 7.009838 5.344619 3.583561 25 C 5.611931 3.472437 4.080339 6.529033 6.168002 26 C 6.158712 6.669398 8.315879 6.586321 4.723242 27 C 5.211503 5.672335 6.991353 5.420293 4.117483 28 C 7.349475 7.778437 9.410122 7.667391 5.971329 29 C 6.572355 6.939238 8.257663 6.687261 5.502447 30 C 7.529362 7.897765 9.386745 7.713494 6.299075 31 C 8.909715 9.219894 10.687340 9.026595 7.716495 32 H 1.094018 2.828872 2.627405 2.153140 2.111453 33 H 2.842762 1.091827 3.461257 4.173561 2.617404 34 H 2.742321 1.089221 2.867182 4.223693 3.050057 35 H 2.163913 4.176485 3.550973 1.090368 2.747181 36 H 2.171226 4.247189 2.714202 1.092635 3.446216 37 H 2.164486 4.705738 4.023711 1.092572 2.726997 38 H 3.221838 2.417874 2.722726 3.769847 3.749323 39 H 3.734430 3.886462 2.127910 3.601455 4.925734 40 H 5.168286 5.065815 3.424042 5.673267 6.472382 41 H 5.612469 5.716071 3.422343 5.377194 7.015082 42 H 4.980540 2.865938 3.743304 6.268907 5.552617 43 H 4.951116 5.401038 7.171639 5.816140 3.496374 44 H 6.468725 4.455440 4.879430 7.253233 7.020771 45 H 6.341730 6.891254 8.599823 6.866331 4.849559 46 H 4.559784 5.024984 6.126348 4.693660 3.710016 47 H 8.288346 8.705758 10.403376 8.627836 6.867906 48 H 7.036817 7.339046 8.491951 7.036405 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621668 6.789945 0.000000 19 C 1.383619 2.782381 7.983377 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487655 4.161136 6.813637 4.212262 4.793805 22 C 6.644298 7.271894 1.367387 7.998506 8.540140 23 C 2.365483 2.384967 8.628541 1.386205 1.385151 24 C 7.888396 7.760677 1.475648 9.242632 9.133605 25 C 4.662739 4.193677 7.295933 5.277367 4.855306 26 C 9.112932 9.125329 2.510952 10.478885 10.492748 27 C 8.055365 7.514495 2.481609 9.363003 8.893295 28 C 10.298829 10.110878 3.780988 11.657781 11.491550 29 C 9.371992 8.678039 3.761299 10.661626 10.045532 30 C 10.417429 9.913663 4.270405 11.743390 11.291776 31 C 11.763974 11.131999 5.706260 13.075008 12.499811 32 H 2.754735 3.832040 4.311446 3.978477 4.800745 33 H 4.136265 4.474366 3.591110 5.461126 5.727018 34 H 2.925692 4.169656 4.659728 4.208701 5.169073 35 H 4.587844 3.832120 4.098138 5.611706 4.994814 36 H 3.412865 2.987122 5.353041 4.197527 3.843649 37 H 4.584002 4.616380 4.323915 5.549656 5.573305 38 H 4.000694 2.892926 4.896585 5.052340 4.206142 39 H 3.348493 1.083079 6.577584 3.865397 2.147660 40 H 2.151835 3.864705 8.638606 1.082374 3.408568 41 H 3.837791 2.163606 8.896312 3.398124 1.083080 42 H 3.383822 4.640811 7.060516 4.035284 5.154178 43 H 7.560132 8.308716 2.211071 8.903816 9.563800 44 H 5.548160 4.734395 8.026672 6.045176 5.287525 45 H 9.254160 9.528922 2.741251 10.620356 10.868865 46 H 7.274247 6.540491 2.666887 8.539867 7.911077 47 H 11.240545 11.147393 4.656993 12.607096 12.525800 48 H 9.695824 8.747319 4.628861 10.931693 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862488 0.000000 23 C 4.793730 8.833701 0.000000 24 C 7.811079 2.540006 9.774888 0.000000 25 C 2.087925 7.700478 5.339148 7.992382 0.000000 26 C 8.931626 3.037015 11.082738 1.399785 9.188675 27 C 7.878651 3.763271 9.707772 1.399728 7.698219 28 C 9.957124 4.417220 12.178439 2.421144 10.001270 29 C 9.021228 4.947062 10.936415 2.420534 8.646464 30 C 9.999320 5.212810 12.114618 2.794988 9.756992 31 C 11.228621 6.624932 13.385357 4.230868 10.833605 32 H 4.830923 4.224759 4.834267 5.692925 5.969455 33 H 3.244507 3.825849 6.113913 4.578285 3.881777 34 H 2.647962 4.482005 5.158033 5.913618 4.134854 35 H 6.334702 4.872567 5.753873 4.900607 6.506169 36 H 6.022796 5.793857 4.352280 6.403405 6.492635 37 H 6.910371 4.664211 5.962961 5.391246 7.550673 38 H 3.711070 5.643536 5.102309 5.563275 3.195961 39 H 4.619223 7.250483 3.371472 7.377855 4.220360 40 H 4.692922 8.503437 2.160549 9.962278 5.997884 41 H 5.606995 9.411283 2.142773 9.805376 5.342074 42 H 1.080417 6.904640 4.870612 8.178425 3.147411 43 H 7.598913 1.079762 9.802705 2.944431 8.502129 44 H 3.131663 8.541826 5.902479 8.587293 1.080221 45 H 9.148735 2.750429 11.338865 2.161118 9.630552 46 H 7.193235 4.020101 8.789896 2.144556 6.896407 47 H 10.856387 5.083091 13.175898 3.404638 10.961662 48 H 9.290472 5.885372 11.076339 3.404058 8.677481 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385556 2.787858 0.000000 29 C 2.786374 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807957 6.138678 8.075137 7.516945 8.387217 33 H 5.718834 4.781528 6.787649 6.016257 6.916824 34 H 6.978541 6.316588 8.182659 7.624072 8.468702 35 H 6.199233 4.730738 7.145901 5.910463 7.024154 36 H 7.666253 6.397489 8.729720 7.633982 8.718079 37 H 6.498527 5.637334 7.608809 6.883760 7.779399 38 H 6.920259 5.144938 7.755548 6.215963 7.451726 39 H 8.770528 6.954160 9.648417 8.025153 9.319319 40 H 11.140735 10.190169 12.368380 11.515989 12.542520 41 H 11.187064 9.438289 12.113420 10.512178 11.808700 42 H 9.231361 8.412609 10.340055 9.613813 10.515401 43 H 2.935196 4.300466 4.264965 5.302308 5.289522 44 H 9.786321 8.143236 10.491100 8.971635 10.120168 45 H 1.084627 3.401054 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405006 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793696 0.000000 33 H 8.229622 3.324498 0.000000 34 H 9.832157 2.600326 1.779572 0.000000 35 H 8.272814 3.058828 4.255695 4.717500 0.000000 36 H 10.003973 2.497820 4.736502 4.539462 1.776682 37 H 9.097699 2.479702 4.891955 4.857302 1.774826 38 H 8.616222 4.034446 2.553440 3.474543 3.463084 39 H 10.468851 4.281056 4.507424 4.623642 3.497848 40 H 13.900786 4.514709 6.141007 4.682629 6.493167 41 H 12.953344 5.773564 6.576045 6.170923 5.545585 42 H 11.793576 4.750634 3.640966 2.545059 6.731817 43 H 6.630664 5.161703 4.657658 5.256089 5.930983 44 H 11.100851 6.907151 4.770754 5.186339 7.115283 45 H 4.585072 6.837362 5.980154 7.034213 6.637926 46 H 4.601957 5.569616 4.236357 5.782334 3.917501 47 H 2.672986 8.953389 7.704701 9.042181 8.149794 48 H 2.675109 8.045883 6.466830 8.128858 6.151007 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967226 4.805634 0.000000 39 H 3.106191 4.656177 2.418294 0.000000 40 H 5.015925 6.214002 6.027256 4.947688 0.000000 41 H 4.496406 6.265189 4.757445 2.498574 4.295687 42 H 6.249226 7.040910 4.525802 5.268886 4.283336 43 H 6.834157 5.632774 6.630896 8.308581 9.340922 44 H 7.179359 8.307598 3.721486 4.599648 6.795824 45 H 7.954312 6.668957 7.476467 9.284427 11.194570 46 H 5.593632 5.068884 4.187001 5.924871 9.419162 47 H 9.702685 8.500486 8.802316 10.710321 13.280672 48 H 7.897356 7.325075 6.270062 7.989285 11.843281 41 42 43 44 45 41 H 0.000000 42 H 6.057166 0.000000 43 H 10.454128 7.573239 0.000000 44 H 5.577011 4.162660 9.346204 0.000000 45 H 11.632318 9.326077 2.300813 10.309577 0.000000 46 H 8.412657 7.795377 4.762590 7.312824 4.292190 47 H 13.167660 11.193149 4.724832 11.460915 2.458081 48 H 10.446766 9.976929 6.318492 8.879505 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832787 0.0629486 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0798399190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0376563905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 0.000005 0.000004 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 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 0.000000136 -0.000001719 -0.000001392 2 9 0.000000014 -0.000000943 -0.000000413 3 9 -0.000000005 0.000000798 -0.000000353 4 8 0.000000162 0.000000792 0.000000292 5 7 -0.000000767 -0.000000107 0.000001077 6 7 -0.000000454 -0.000000054 -0.000000145 7 7 0.000000816 0.000000642 0.000001761 8 7 0.000000531 -0.000000518 0.000002733 9 7 -0.000000351 0.000000751 0.000000663 10 6 -0.000000265 0.000000220 -0.000000070 11 6 0.000000073 0.000000143 -0.000000943 12 6 0.000000218 -0.000000576 0.000000418 13 6 -0.000000003 0.000000248 -0.000000236 14 6 0.000000053 0.000000409 -0.000001365 15 6 -0.000000078 -0.000000572 -0.000000466 16 6 -0.000000128 -0.000000368 -0.000000394 17 6 0.000000275 0.000000979 0.000000271 18 6 0.000000173 -0.000001026 -0.000000647 19 6 0.000000103 -0.000000071 -0.000000430 20 6 -0.000000372 0.000000947 -0.000000107 21 6 -0.000000219 -0.000000820 0.000001397 22 6 -0.000000110 -0.000000834 -0.000000511 23 6 0.000000042 0.000000500 -0.000000287 24 6 0.000000366 -0.000000485 -0.000000243 25 6 -0.000000454 -0.000000568 0.000001667 26 6 0.000000156 -0.000000366 -0.000000654 27 6 0.000000101 0.000000484 -0.000000122 28 6 -0.000000417 -0.000000458 -0.000000359 29 6 0.000000300 0.000000681 0.000000402 30 6 -0.000000129 0.000000348 0.000000045 31 6 0.000000305 0.000000806 0.000000180 32 1 0.000000151 -0.000000694 -0.000000900 33 1 0.000000106 -0.000000687 0.000000667 34 1 -0.000000091 -0.000000912 0.000000118 35 1 -0.000000093 0.000000856 -0.000001053 36 1 -0.000000040 0.000000664 -0.000001454 37 1 -0.000000004 0.000000246 -0.000001919 38 1 -0.000000217 0.000000676 0.000000638 39 1 0.000000072 0.000001551 0.000000080 40 1 0.000000052 -0.000000563 -0.000000631 41 1 -0.000000050 0.000001710 -0.000000091 42 1 0.000000020 -0.000001142 0.000001124 43 1 0.000000097 -0.000001757 -0.000000606 44 1 -0.000000005 0.000000711 0.000002469 45 1 0.000000046 -0.000001234 -0.000000420 46 1 -0.000000099 0.000000742 -0.000000003 47 1 0.000000009 -0.000000675 -0.000000233 48 1 -0.000000025 0.000001244 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002733 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000619 RMS 0.000000134 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 6.00D-11 DEPred=-1.11D-10 R=-5.42D-01 Trust test=-5.42D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17637 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.33642151D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60787 0.39213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44832 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62733 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.571432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719744 2.594762 2 9 0 -3.548497 -0.954816 1.778539 3 9 0 -6.994543 -0.945055 -1.382966 4 8 0 -0.814694 0.222556 -1.278044 5 7 0 -2.097923 2.014385 0.698552 6 7 0 1.549805 -1.063101 0.252816 7 7 0 -1.832655 2.723057 -0.422951 8 7 0 -3.638087 3.568461 0.633360 9 7 0 8.612126 1.019769 -1.665149 10 6 0 -1.509661 -0.228801 -0.144035 11 6 0 -0.881550 -1.592066 0.276928 12 6 0 -1.347317 0.810977 0.992374 13 6 0 -2.997374 -0.431844 -0.467391 14 6 0 -0.813242 -2.562928 -0.906231 15 6 0 0.483067 -1.423755 0.893564 16 6 0 -3.942578 -0.781190 0.494769 17 6 0 -3.470313 -0.266437 -1.769007 18 6 0 2.649736 -0.992373 1.080793 19 6 0 -5.287167 -0.959071 0.221204 20 6 0 -4.810829 -0.435690 -2.096693 21 6 0 -3.181617 2.524980 1.303384 22 6 0 2.404304 -1.311117 2.387665 23 6 0 -5.698484 -0.778897 -1.090254 24 6 0 3.943149 -0.575763 0.505419 25 6 0 -2.782815 3.642500 -0.414620 26 6 0 5.141580 -0.714017 1.215381 27 6 0 3.975142 -0.026180 -0.781505 28 6 0 6.343816 -0.303514 0.662317 29 6 0 5.172776 0.385713 -1.344598 30 6 0 6.363269 0.250419 -0.622588 31 6 0 7.607134 0.675886 -1.200112 32 1 0 -1.539520 -2.010879 1.044096 33 1 0 -0.290304 1.069763 1.080912 34 1 0 -1.705000 0.422727 1.945120 35 1 0 -0.146077 -2.170523 -1.674223 36 1 0 -1.805663 -2.709225 -1.339301 37 1 0 -0.434492 -3.531969 -0.572730 38 1 0 -0.993015 1.173752 -1.371730 39 1 0 -2.753573 -0.004818 -2.537708 40 1 0 -5.985369 -1.226382 1.003887 41 1 0 -5.166848 -0.304956 -3.111199 42 1 0 -3.589749 2.111672 2.214375 43 1 0 3.087507 -1.316074 3.223784 44 1 0 -2.853438 4.391688 -1.189609 45 1 0 5.144381 -1.158001 2.204970 46 1 0 3.046673 0.073419 -1.331430 47 1 0 7.268797 -0.414953 1.216591 48 1 0 5.191277 0.813231 -2.340716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740251 4.676584 0.000000 4 O 4.606270 4.266449 6.290060 0.000000 5 N 5.064277 3.476593 6.088341 2.960450 0.000000 6 N 2.560557 5.322803 8.700321 3.096336 4.793278 7 N 5.959225 4.617079 6.404823 2.831949 1.352905 8 N 7.145820 4.666851 5.975215 4.777038 2.188951 9 N 9.352719 12.792135 15.732396 9.468386 11.012788 10 C 3.850653 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367303 2.390661 3.829337 12 C 3.656317 2.929382 6.373151 2.405145 1.448424 13 C 5.007416 2.370958 4.132677 2.418572 2.855254 14 C 3.925550 4.156397 6.407282 2.810191 5.017722 15 C 1.747183 4.154105 7.831117 3.018345 4.303527 16 C 5.225518 1.354072 3.587092 3.732832 3.355521 17 C 6.241878 3.614563 3.609674 2.744535 3.629663 18 C 2.536185 6.237495 9.954117 4.363764 5.632669 19 C 6.530944 2.334156 2.342795 4.862819 4.386409 20 C 7.387511 4.108576 2.353183 4.131896 4.601753 21 C 5.927788 3.531198 5.813435 4.191331 1.341984 22 C 1.717087 5.994483 10.133607 5.113856 5.846547 23 C 7.486018 3.589340 1.339051 4.988946 4.895539 24 C 3.984184 7.608500 11.105651 5.143454 6.575767 25 C 7.091332 5.150877 6.302540 4.039186 2.087819 26 C 4.712210 8.711634 12.413310 6.524687 7.753818 27 C 4.967131 8.001333 11.024522 4.821924 6.575454 28 C 6.085795 9.976372 13.509499 7.435456 8.754251 29 C 6.286276 9.360108 12.239938 5.990063 7.725937 30 C 6.763710 10.269426 13.432739 7.207881 8.743498 31 C 8.195600 11.661031 14.692510 8.434380 9.979210 32 H 2.780061 2.385511 6.064972 3.302414 4.078476 33 H 3.339789 3.898901 7.421389 2.560746 2.075090 34 H 3.322134 2.307348 6.397362 3.349851 2.059538 35 H 4.385136 4.997596 6.963339 2.516114 5.191649 36 H 4.794222 3.979491 5.480755 3.095337 5.152743 37 H 3.836522 4.676239 7.098089 3.839073 5.928339 38 H 5.209759 4.580991 6.364574 0.972290 2.492700 39 H 6.446273 4.490477 4.494808 2.323296 3.870458 40 H 6.937735 2.571416 2.606653 5.834596 5.070310 41 H 8.340400 5.191427 2.595570 4.751839 5.414042 42 H 5.801133 3.097580 5.820400 4.844242 2.129021 43 H 2.454608 6.801161 11.090876 6.153130 6.660138 44 H 8.040641 6.154520 6.757733 4.641762 3.128502 45 H 4.447792 8.705702 12.659862 7.039027 8.048869 46 H 4.889542 7.363793 10.092867 3.864615 5.861318 47 H 6.789966 10.845325 14.507983 8.483657 9.690484 48 H 7.106664 9.822316 12.349213 6.127793 7.988263 6 7 8 9 10 6 N 0.000000 7 N 5.121785 0.000000 8 N 6.964941 2.256122 0.000000 9 N 7.608766 10.655407 12.721899 0.000000 10 C 3.195915 2.982547 4.421961 10.311318 0.000000 11 C 2.488347 4.473781 5.861449 10.036097 1.558918 12 C 3.528800 2.427909 3.602810 10.310020 1.548845 13 C 4.646936 3.363323 4.198167 11.761050 1.535929 14 C 3.029334 5.405035 6.924163 10.111837 2.552272 15 C 1.295593 4.928674 6.478722 8.865632 2.544698 16 C 5.504932 4.192103 4.362498 12.865819 2.575323 17 C 5.470286 3.664814 4.528350 12.151150 2.546784 18 C 1.378549 6.013110 7.780625 6.865786 4.402706 19 C 6.837836 5.089858 4.836102 14.165610 3.864745 20 C 6.809662 4.652807 4.986155 13.508527 3.841014 21 C 6.030288 2.199810 1.321420 12.254396 3.531823 22 C 2.312848 6.490450 7.962309 7.771446 4.785398 23 C 7.377147 5.258670 5.110343 14.434655 4.329455 24 C 2.455484 6.715951 8.640955 5.390402 5.502300 25 C 6.431154 1.322214 1.354708 11.759559 4.084252 26 C 3.734868 7.945915 9.785751 4.831993 6.806060 27 C 2.833247 6.435633 8.537245 4.834920 5.525440 28 C 4.871058 8.785932 10.706606 3.509047 7.895117 29 C 4.216244 7.442357 9.574629 3.511966 6.817180 30 C 5.065679 8.563116 10.611971 2.595417 7.902005 31 C 6.467326 9.690433 11.755152 1.159536 9.222239 32 H 3.326911 4.964706 5.975092 10.935298 2.142043 33 H 2.936128 2.715480 4.201363 9.316470 2.161850 34 H 3.957945 3.303872 3.918314 10.946853 2.197092 35 H 2.795688 5.325162 7.103169 9.321167 2.823317 36 H 4.062478 5.509094 6.830704 11.069865 2.769256 37 H 3.273266 6.411134 7.882498 10.185922 3.500098 38 H 3.756140 2.001380 4.092850 9.610856 1.934247 39 H 5.236988 3.572337 4.858638 11.445097 2.706872 40 H 7.574273 5.905842 5.351406 15.008525 4.727035 41 H 7.550152 5.245225 5.600195 13.917834 4.710083 42 H 6.351528 3.227485 2.150391 12.850242 3.920036 43 H 3.354874 7.336296 8.706469 7.738168 5.801579 44 H 7.157084 2.100975 2.148626 11.960566 4.924214 45 H 4.091564 8.405213 10.096591 5.634338 7.117409 46 H 2.458074 5.626167 7.794982 5.655193 4.718201 47 H 5.835737 9.765840 11.626172 3.488178 8.885227 48 H 4.848438 7.527342 9.715662 3.493030 7.128380 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082942 0.000000 15 C 1.506900 2.890345 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863953 4.489795 17 C 3.555958 3.645979 1.394717 3.616391 4.904884 18 C 3.670941 4.385923 5.882254 4.290352 2.217115 19 C 4.451208 4.387505 2.448527 4.884616 5.827830 20 C 4.733974 4.805459 2.437880 4.682204 6.159809 21 C 4.826385 2.529662 3.451434 6.031452 5.402811 22 C 3.915480 4.530428 6.172730 4.771729 2.436427 23 C 5.072798 5.079143 2.793635 5.204058 6.524029 24 C 4.935869 5.490829 7.009846 5.344609 3.583562 25 C 5.611928 3.472436 4.080331 6.529031 6.168004 26 C 6.158714 6.669417 8.315884 6.586321 4.723244 27 C 5.211501 5.672393 6.991367 5.420265 4.117483 28 C 7.349476 7.778467 9.410129 7.667384 5.971331 29 C 6.572353 6.939301 8.257678 6.687232 5.502447 30 C 7.529362 7.897814 9.386757 7.713475 6.299076 31 C 8.909714 9.219947 10.687354 9.026573 7.716496 32 H 1.094018 2.828867 2.627411 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173566 2.617409 34 H 2.742321 1.089221 2.867182 4.223692 3.050066 35 H 2.163913 4.176488 3.550964 1.090368 2.747183 36 H 2.171226 4.247189 2.714198 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726995 38 H 3.221839 2.417876 2.722723 3.769852 3.749322 39 H 3.734434 3.886458 2.127910 3.601462 4.925733 40 H 5.168284 5.065816 3.424042 5.673253 6.472387 41 H 5.612471 5.716068 3.422344 5.377193 7.015082 42 H 4.980534 2.865937 3.743294 6.268896 5.552622 43 H 4.951116 5.401037 7.171640 5.816143 3.496374 44 H 6.468724 4.455439 4.879423 7.253233 7.020773 45 H 6.341735 6.891256 8.599825 6.866344 4.849563 46 H 4.559780 5.025057 6.126366 4.693620 3.710015 47 H 8.288348 8.705779 10.403381 8.627834 6.867908 48 H 7.036813 7.339121 8.491970 7.036366 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621678 6.789944 0.000000 19 C 1.383619 2.782381 7.983385 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487647 4.161123 6.813662 4.212252 4.793790 22 C 6.644305 7.271892 1.367388 7.998514 8.540140 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888409 7.760678 1.475648 9.242643 9.133605 25 C 4.662733 4.193663 7.295953 5.277358 4.855291 26 C 9.112942 9.125328 2.510953 10.478893 10.492747 27 C 8.055384 7.514499 2.481609 9.363017 8.893295 28 C 10.298841 10.110877 3.780989 11.657791 11.491549 29 C 9.372013 8.678042 3.761300 10.661642 10.045532 30 C 10.417446 9.913665 4.270406 11.743403 11.291775 31 C 11.763993 11.132001 5.706261 13.075023 12.499810 32 H 2.754738 3.832048 4.311445 3.978481 4.800754 33 H 4.136266 4.474364 3.591133 5.461127 5.727016 34 H 2.925694 4.169655 4.659752 4.208702 5.169072 35 H 4.587831 3.832111 4.098135 5.611690 4.994801 36 H 3.412849 2.987126 5.353037 4.197510 3.843647 37 H 4.583994 4.616383 4.323904 5.549648 5.573305 38 H 4.000692 2.892918 4.896591 5.052337 4.206135 39 H 3.348493 1.083080 6.577580 3.865397 2.147660 40 H 2.151835 3.864705 8.638617 1.082374 3.408568 41 H 3.837791 2.163606 8.896309 3.398124 1.083080 42 H 3.383811 4.640797 7.060543 4.035272 5.154163 43 H 7.560140 8.308713 2.211072 8.903826 9.563800 44 H 5.548155 4.734381 8.026691 6.045167 5.287509 45 H 9.254166 9.528921 2.741252 10.620363 10.868866 46 H 7.274269 6.540496 2.666888 8.539883 7.911078 47 H 11.240555 11.147391 4.656993 12.607105 12.525799 48 H 9.695847 8.747324 4.628862 10.931710 10.082731 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793718 8.833706 0.000000 24 C 7.811123 2.540007 9.774893 0.000000 25 C 2.087925 7.700476 5.339135 7.992422 0.000000 26 C 8.931655 3.037014 11.082741 1.399785 9.188699 27 C 7.878730 3.763274 9.707778 1.399728 7.698299 28 C 9.957169 4.417220 12.178443 2.421144 10.001311 29 C 9.021317 4.947066 10.936421 2.420534 8.646558 30 C 9.999392 5.212813 12.114623 2.794988 9.757065 31 C 11.228704 6.624934 13.385363 4.230868 10.833690 32 H 4.830914 4.224760 4.834275 5.692924 5.969450 33 H 3.244510 3.825847 6.113912 4.578326 3.881779 34 H 2.647960 4.482013 5.158034 5.913654 4.134852 35 H 6.334697 4.872572 5.753857 4.900598 6.506168 36 H 6.022785 5.793860 4.352269 6.403397 6.492633 37 H 6.910364 4.664214 5.962956 5.391224 7.550671 38 H 3.711069 5.643528 5.102304 5.563291 3.195961 39 H 4.619209 7.250477 3.371472 7.377851 4.220343 40 H 4.692914 8.503449 2.160548 9.962291 5.997877 41 H 5.606980 9.411281 2.142773 9.805372 5.342056 42 H 1.080417 6.904650 4.870598 8.178471 3.147411 43 H 7.598918 1.079762 9.802710 2.944434 8.502125 44 H 3.131663 8.541823 5.902466 8.587333 1.080221 45 H 9.148740 2.750426 11.338869 2.161118 9.630551 46 H 7.193330 4.020105 8.789903 2.144556 6.896508 47 H 10.856421 5.083090 13.175901 3.404638 10.961692 48 H 9.290581 5.885377 11.076345 3.404058 8.677601 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807957 6.138676 8.075136 7.516943 8.387215 33 H 5.718856 4.781602 6.787684 6.016334 6.916883 34 H 6.978565 6.316646 8.182692 7.624135 8.468753 35 H 6.199236 4.730708 7.145897 5.910431 7.024136 36 H 7.666253 6.397466 8.729715 7.633956 8.718063 37 H 6.498521 5.637288 7.608792 6.883711 7.779364 38 H 6.920266 5.144977 7.755563 6.216006 7.451757 39 H 8.770523 6.954158 9.648412 8.025150 9.319315 40 H 11.140747 10.190186 12.368393 11.516008 12.542537 41 H 11.187060 9.438283 12.113414 10.512171 11.808693 42 H 9.231393 8.412686 10.340102 9.613900 10.515474 43 H 2.935195 4.300472 4.264966 5.302315 5.289527 44 H 9.786344 8.143317 10.491141 8.971732 10.120243 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229686 3.324493 0.000000 34 H 9.832213 2.600320 1.779572 0.000000 35 H 8.272793 3.058827 4.255705 4.717502 0.000000 36 H 10.003954 2.497819 4.736507 4.539458 1.776682 37 H 9.097659 2.479703 4.891959 4.857302 1.774825 38 H 8.616257 4.034446 2.553443 3.474544 3.463088 39 H 10.468847 4.281066 4.507420 4.623640 3.497845 40 H 13.900805 4.514713 6.141008 4.682632 6.493151 41 H 12.953336 5.773574 6.576042 6.170922 5.545573 42 H 11.793659 4.750623 3.640969 2.545056 6.731809 43 H 6.630670 5.161703 4.657652 5.256095 5.930988 44 H 11.100940 6.907147 4.770756 5.186337 7.115284 45 H 4.585071 6.837365 5.980154 7.034220 6.637943 46 H 4.601957 5.569613 4.236450 5.782404 3.917453 47 H 2.672986 8.953389 7.704725 9.042206 8.149796 48 H 2.675109 8.045879 6.466922 8.128931 6.150963 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967235 4.805638 0.000000 39 H 3.106208 4.656186 2.418283 0.000000 40 H 5.015904 6.213991 6.027254 4.947688 0.000000 41 H 4.496409 6.265192 4.757437 2.498574 4.295687 42 H 6.249210 7.040901 4.525800 5.268872 4.283325 43 H 6.834159 5.632779 6.630886 8.308574 9.340936 44 H 7.179359 8.307598 3.721485 4.599631 6.795816 45 H 7.954324 6.668971 7.476462 9.284423 11.194580 46 H 5.593598 5.068823 4.187056 5.924870 9.419181 47 H 9.702684 8.500477 8.802325 10.710316 13.280684 48 H 7.897322 7.325013 6.270118 7.989283 11.843302 41 42 43 44 45 41 H 0.000000 42 H 6.057150 0.000000 43 H 10.454126 7.573249 0.000000 44 H 5.576991 4.162660 9.346198 0.000000 45 H 11.632317 9.326086 2.300804 10.309575 0.000000 46 H 8.412650 7.795467 4.762597 7.312925 4.292191 47 H 13.167655 11.193187 4.724830 11.460944 2.458079 48 H 10.446758 9.977035 6.318500 8.879631 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832795 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0790018169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0368182759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000067 -0.000001533 -0.000001037 2 9 0.000000013 -0.000000989 -0.000000430 3 9 -0.000000027 0.000000741 -0.000000383 4 8 0.000000094 0.000000728 0.000000245 5 7 -0.000000243 -0.000000304 0.000001168 6 7 -0.000000131 -0.000000153 -0.000000462 7 7 0.000000257 0.000000298 0.000001589 8 7 0.000000191 -0.000000400 0.000002277 9 7 -0.000000114 0.000000874 0.000000553 10 6 -0.000000095 0.000000092 -0.000000074 11 6 0.000000035 -0.000000084 -0.000000836 12 6 0.000000095 -0.000000550 0.000000451 13 6 -0.000000054 0.000000223 -0.000000138 14 6 0.000000001 0.000000470 -0.000001324 15 6 0.000000004 -0.000000465 -0.000000653 16 6 -0.000000021 -0.000000313 -0.000000373 17 6 0.000000056 0.000000969 0.000000044 18 6 0.000000022 -0.000000679 -0.000000559 19 6 0.000000051 -0.000000113 -0.000000395 20 6 -0.000000116 0.000001084 -0.000000134 21 6 -0.000000041 -0.000000765 0.000001438 22 6 -0.000000011 -0.000001217 -0.000000623 23 6 0.000000013 0.000000569 -0.000000291 24 6 0.000000108 -0.000000338 -0.000000293 25 6 -0.000000190 0.000000025 0.000001968 26 6 0.000000068 -0.000000587 -0.000000442 27 6 0.000000019 0.000000447 -0.000000074 28 6 -0.000000100 -0.000000389 -0.000000247 29 6 0.000000056 0.000000717 0.000000264 30 6 -0.000000038 0.000000334 0.000000108 31 6 0.000000088 0.000000688 0.000000284 32 1 0.000000051 -0.000000614 -0.000000996 33 1 0.000000031 -0.000000620 0.000000659 34 1 -0.000000014 -0.000001038 0.000000269 35 1 -0.000000030 0.000000893 -0.000001120 36 1 -0.000000013 0.000000709 -0.000001415 37 1 -0.000000006 0.000000298 -0.000001893 38 1 -0.000000077 0.000000711 0.000000711 39 1 -0.000000024 0.000001394 0.000000083 40 1 0.000000017 -0.000000559 -0.000000564 41 1 -0.000000037 0.000001683 -0.000000058 42 1 0.000000026 -0.000001201 0.000001227 43 1 0.000000067 -0.000001775 -0.000000674 44 1 -0.000000010 0.000000650 0.000002494 45 1 0.000000029 -0.000001246 -0.000000586 46 1 -0.000000042 0.000000737 0.000000051 47 1 0.000000013 -0.000000691 -0.000000257 48 1 -0.000000037 0.000001290 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002494 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000039 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -5.64D-11 DEPred=-4.57D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17638 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.37461264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50865522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 0.00000 0.00000 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0.02638 -0.00000 0.00000 -0.00000 -0.00000 0.02638 D103 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D104 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D106 -0.00903 0.00000 0.00000 0.00000 0.00000 -0.00903 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 0.00000 0.00000 0.00000 0.00000 3.13440 D109 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01229 -0.00000 0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 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=-1.293369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719739 2.594765 2 9 0 -3.548501 -0.954817 1.778537 3 9 0 -6.994540 -0.945062 -1.382975 4 8 0 -0.814692 0.222561 -1.278039 5 7 0 -2.097928 2.014387 0.698555 6 7 0 1.549805 -1.063097 0.252818 7 7 0 -1.832660 2.723059 -0.422947 8 7 0 -3.638094 3.568461 0.633362 9 7 0 8.612129 1.019757 -1.665156 10 6 0 -1.509661 -0.228798 -0.144032 11 6 0 -0.881550 -1.592063 0.276931 12 6 0 -1.347320 0.810980 0.992377 13 6 0 -2.997374 -0.431843 -0.467392 14 6 0 -0.813241 -2.562926 -0.906227 15 6 0 0.483068 -1.423750 0.893567 16 6 0 -3.942579 -0.781191 0.494767 17 6 0 -3.470310 -0.266437 -1.769009 18 6 0 2.649737 -0.992370 1.080794 19 6 0 -5.287167 -0.959074 0.221198 20 6 0 -4.810824 -0.435693 -2.096698 21 6 0 -3.181623 2.524980 1.303386 22 6 0 2.404307 -1.311113 2.387666 23 6 0 -5.698482 -0.778902 -1.090260 24 6 0 3.943150 -0.575762 0.505419 25 6 0 -2.782822 3.642501 -0.414617 26 6 0 5.141582 -0.714021 1.215379 27 6 0 3.975143 -0.026177 -0.781505 28 6 0 6.343818 -0.303521 0.662313 29 6 0 5.172778 0.385713 -1.344599 30 6 0 6.363271 0.250414 -0.622591 31 6 0 7.607136 0.675877 -1.200117 32 1 0 -1.539519 -2.010876 1.044100 33 1 0 -0.290308 1.069767 1.080917 34 1 0 -1.705005 0.422729 1.945123 35 1 0 -0.146077 -2.170519 -1.674220 36 1 0 -1.805662 -2.709224 -1.339296 37 1 0 -0.434489 -3.531965 -0.572726 38 1 0 -0.993017 1.173756 -1.371726 39 1 0 -2.753569 -0.004818 -2.537708 40 1 0 -5.985371 -1.226386 1.003879 41 1 0 -5.166842 -0.304960 -3.111204 42 1 0 -3.589756 2.111671 2.214377 43 1 0 3.087510 -1.316070 3.223785 44 1 0 -2.853445 4.391689 -1.189606 45 1 0 5.144383 -1.158006 2.204967 46 1 0 3.046673 0.073426 -1.331428 47 1 0 7.268800 -0.414964 1.216585 48 1 0 5.191278 0.813232 -2.340717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606269 4.266449 6.290061 0.000000 5 N 5.064279 3.476592 6.088342 2.960450 0.000000 6 N 2.560557 5.322806 8.700320 3.096334 4.793281 7 N 5.959227 4.617078 6.404824 2.831949 1.352905 8 N 7.145822 4.666850 5.975218 4.777039 2.188951 9 N 9.352719 12.792141 15.732395 9.468386 11.012799 10 C 3.850654 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126265 6.367303 2.390661 3.829337 12 C 3.656319 2.929382 6.373152 2.405145 1.448424 13 C 5.007418 2.370958 4.132677 2.418572 2.855254 14 C 3.925550 4.156395 6.407279 2.810192 5.017722 15 C 1.747183 4.154108 7.831117 3.018343 4.303528 16 C 5.225522 1.354072 3.587092 3.732832 3.355521 17 C 6.241879 3.614563 3.609674 2.744536 3.629664 18 C 2.536185 6.237500 9.954118 4.363762 5.632674 19 C 6.530948 2.334156 2.342795 4.862819 4.386410 20 C 7.387513 4.108576 2.353183 4.131897 4.601754 21 C 5.927791 3.531197 5.813438 4.191331 1.341984 22 C 1.717087 5.994489 10.133609 5.113855 5.846551 23 C 7.486022 3.589340 1.339051 4.988946 4.895540 24 C 3.984184 7.608505 11.105651 5.143453 6.575774 25 C 7.091334 5.150876 6.302541 4.039186 2.087819 26 C 4.712210 8.711640 12.413310 6.524686 7.753826 27 C 4.967131 8.001337 11.024520 4.821923 6.575460 28 C 6.085795 9.976377 13.509499 7.435456 8.754261 29 C 6.286277 9.360112 12.239936 5.990062 7.725944 30 C 6.763710 10.269431 13.432738 7.207881 8.743507 31 C 8.195600 11.661037 14.692509 8.434380 9.979220 32 H 2.780061 2.385512 6.064974 3.302415 4.078475 33 H 3.339790 3.898901 7.421390 2.560745 2.075090 34 H 3.322137 2.307349 6.397364 3.349851 2.059538 35 H 4.385136 4.997594 6.963333 2.516115 5.191649 36 H 4.794221 3.979487 5.480751 3.095341 5.152743 37 H 3.836521 4.676238 7.098087 3.839074 5.928339 38 H 5.209759 4.580991 6.364573 0.972290 2.492700 39 H 6.446273 4.490477 4.494808 2.323297 3.870459 40 H 6.937740 2.571416 2.606653 5.834596 5.070310 41 H 8.340401 5.191427 2.595570 4.751839 5.414044 42 H 5.801136 3.097580 5.820405 4.844242 2.129021 43 H 2.454608 6.801168 11.090880 6.153129 6.660143 44 H 8.040643 6.154519 6.757733 4.641763 3.128502 45 H 4.447792 8.705708 12.659863 7.039026 8.048877 46 H 4.889543 7.363796 10.092865 3.864613 5.861321 47 H 6.789965 10.845331 14.507983 8.483657 9.690495 48 H 7.106664 9.822320 12.349211 6.127793 7.988270 6 7 8 9 10 6 N 0.000000 7 N 5.121787 0.000000 8 N 6.964943 2.256122 0.000000 9 N 7.608766 10.655418 12.721912 0.000000 10 C 3.195916 2.982547 4.421962 10.311321 0.000000 11 C 2.488347 4.473781 5.861449 10.036097 1.558917 12 C 3.528803 2.427909 3.602809 10.310029 1.548845 13 C 4.646936 3.363323 4.198167 11.761051 1.535929 14 C 3.029333 5.405035 6.924163 10.111834 2.552272 15 C 1.295593 4.928674 6.478723 8.865632 2.544698 16 C 5.504933 4.192103 4.362498 12.865822 2.575323 17 C 5.470284 3.664815 4.528353 12.151149 2.546784 18 C 1.378549 6.013113 7.780629 6.865786 4.402707 19 C 6.837837 5.089858 4.836103 14.165611 3.864745 20 C 6.809660 4.652808 4.986158 13.508525 3.841014 21 C 6.030290 2.199810 1.321419 12.254409 3.531823 22 C 2.312848 6.490453 7.962313 7.771447 4.785399 23 C 7.377146 5.258670 5.110345 14.434655 4.329455 24 C 2.455484 6.715956 8.640962 5.390402 5.502301 25 C 6.431157 1.322215 1.354708 11.759572 4.084252 26 C 3.734868 7.945922 9.785760 4.831993 6.806061 27 C 2.833247 6.435638 8.537251 4.834921 5.525441 28 C 4.871058 8.785942 10.706617 3.509047 7.895119 29 C 4.216245 7.442364 9.574637 3.511966 6.817182 30 C 5.065679 8.563125 10.611982 2.595417 7.902008 31 C 6.467326 9.690444 11.755165 1.159536 9.222242 32 H 3.326910 4.964705 5.975092 10.935298 2.142043 33 H 2.936132 2.715480 4.201363 9.316480 2.161850 34 H 3.957949 3.303872 3.918313 10.946863 2.197092 35 H 2.795688 5.325162 7.103169 9.321165 2.823316 36 H 4.062477 5.509095 6.830704 11.069862 2.769257 37 H 3.273264 6.411135 7.882499 10.185915 3.500098 38 H 3.756141 2.001380 4.092851 9.610861 1.934247 39 H 5.236985 3.572338 4.858641 11.445094 2.706872 40 H 7.574274 5.905841 5.351406 15.008528 4.727035 41 H 7.550150 5.245226 5.600199 13.917829 4.710083 42 H 6.351531 3.227485 2.150391 12.850254 3.920036 43 H 3.354874 7.336300 8.706474 7.738168 5.801580 44 H 7.157087 2.100975 2.148626 11.960580 4.924214 45 H 4.091563 8.405221 10.096600 5.634338 7.117410 46 H 2.458075 5.626170 7.794985 5.655193 4.718202 47 H 5.835737 9.765850 11.626184 3.488178 8.885230 48 H 4.848438 7.527349 9.715670 3.493030 7.128382 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082941 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863951 4.489796 17 C 3.555958 3.645979 1.394717 3.616389 4.904883 18 C 3.670941 4.385927 5.882255 4.290351 2.217115 19 C 4.451208 4.387505 2.448527 4.884613 5.827831 20 C 4.733974 4.805459 2.437880 4.682201 6.159808 21 C 4.826385 2.529662 3.451435 6.031452 5.402812 22 C 3.915480 4.530432 6.172732 4.771728 2.436427 23 C 5.072798 5.079144 2.793636 5.204055 6.524029 24 C 4.935869 5.490834 7.009846 5.344607 3.583562 25 C 5.611928 3.472436 4.080331 6.529032 6.168005 26 C 6.158714 6.669424 8.315885 6.586318 4.723244 27 C 5.211501 5.672399 6.991368 5.420265 4.117483 28 C 7.349476 7.778474 9.410131 7.667380 5.971330 29 C 6.572354 6.939308 8.257679 6.687231 5.502447 30 C 7.529362 7.897821 9.386758 7.713473 6.299076 31 C 8.909714 9.219956 10.687355 9.026570 7.716496 32 H 1.094018 2.828866 2.627412 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173567 2.617411 34 H 2.742321 1.089221 2.867183 4.223692 3.050068 35 H 2.163913 4.176489 3.550960 1.090368 2.747183 36 H 2.171227 4.247189 2.714196 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726994 38 H 3.221839 2.417875 2.722722 3.769854 3.749322 39 H 3.734434 3.886459 2.127910 3.601460 4.925732 40 H 5.168284 5.065817 3.424042 5.673250 6.472389 41 H 5.612471 5.716069 3.422344 5.377190 7.015081 42 H 4.980534 2.865937 3.743295 6.268896 5.552623 43 H 4.951117 5.401041 7.171643 5.816142 3.496374 44 H 6.468724 4.455439 4.879423 7.253234 7.020774 45 H 6.341734 6.891262 8.599827 6.866340 4.849562 46 H 4.559781 5.025061 6.126366 4.693622 3.710015 47 H 8.288347 8.705787 10.403383 8.627830 6.867907 48 H 7.036814 7.339127 8.491971 7.036366 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621680 6.789943 0.000000 19 C 1.383619 2.782380 7.983387 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487648 4.161125 6.813667 4.212254 4.793794 22 C 6.644309 7.271892 1.367388 7.998518 8.540140 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888412 7.760676 1.475648 9.242644 9.133603 25 C 4.662732 4.193664 7.295956 5.277358 4.855292 26 C 9.112945 9.125327 2.510953 10.478896 10.492746 27 C 8.055385 7.514497 2.481610 9.363018 8.893293 28 C 10.298845 10.110876 3.780989 11.657794 11.491547 29 C 9.372015 8.678041 3.761300 10.661643 10.045530 30 C 10.417449 9.913664 4.270406 11.743405 11.291773 31 C 11.763996 11.131999 5.706261 13.075025 12.499808 32 H 2.754740 3.832049 4.311445 3.978483 4.800756 33 H 4.136267 4.474364 3.591138 5.461128 5.727017 34 H 2.925695 4.169655 4.659758 4.208703 5.169073 35 H 4.587827 3.832106 4.098135 5.611686 4.994795 36 H 3.412845 2.987125 5.353037 4.197505 3.843645 37 H 4.583993 4.616382 4.323901 5.549646 5.573303 38 H 4.000691 2.892917 4.896591 5.052336 4.206134 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638620 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383813 4.640800 7.060548 4.035275 5.154167 43 H 7.560145 8.308714 2.211072 8.903831 9.563801 44 H 5.548154 4.734381 8.026694 6.045166 5.287510 45 H 9.254170 9.528920 2.741252 10.620366 10.868865 46 H 7.274270 6.540494 2.666888 8.539883 7.911075 47 H 11.240558 11.147390 4.656993 12.607108 12.525797 48 H 9.695849 8.747322 4.628862 10.931710 10.082728 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793720 8.833708 0.000000 24 C 7.811130 2.540007 9.774893 0.000000 25 C 2.087925 7.700480 5.339136 7.992429 0.000000 26 C 8.931664 3.037014 11.082742 1.399785 9.188708 27 C 7.878736 3.763274 9.707777 1.399728 7.698305 28 C 9.957179 4.417220 12.178443 2.421144 10.001321 29 C 9.021325 4.947066 10.936420 2.420534 8.646566 30 C 9.999402 5.212813 12.114623 2.794988 9.757076 31 C 11.228715 6.624935 13.385362 4.230868 10.833702 32 H 4.830914 4.224760 4.834276 5.692924 5.969450 33 H 3.244509 3.825850 6.113913 4.578333 3.881779 34 H 2.647959 4.482019 5.158035 5.913661 4.134852 35 H 6.334697 4.872571 5.753851 4.900597 6.506168 36 H 6.022785 5.793859 4.352265 6.403396 6.492634 37 H 6.910364 4.664211 5.962954 5.391220 7.550671 38 H 3.711069 5.643528 5.102303 5.563293 3.195961 39 H 4.619211 7.250476 3.371472 7.377848 4.220344 40 H 4.692915 8.503454 2.160548 9.962294 5.997876 41 H 5.606983 9.411281 2.142773 9.805369 5.342058 42 H 1.080417 6.904655 4.870602 8.178478 3.147411 43 H 7.598923 1.079762 9.802714 2.944434 8.502129 44 H 3.131663 8.541826 5.902466 8.587339 1.080221 45 H 9.148750 2.750426 11.338870 2.161118 9.630559 46 H 7.193333 4.020105 8.789901 2.144556 6.896511 47 H 10.856433 5.083090 13.175901 3.404638 10.961704 48 H 9.290588 5.885376 11.076344 3.404058 8.677608 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807957 6.138677 8.075136 7.516944 8.387215 33 H 5.718864 4.781609 6.787693 6.016341 6.916892 34 H 6.978573 6.316652 8.182701 7.624142 8.468762 35 H 6.199234 4.730708 7.145894 5.910430 7.024134 36 H 7.666251 6.397466 8.729712 7.633956 8.718061 37 H 6.498515 5.637286 7.608785 6.883707 7.779358 38 H 6.920268 5.144979 7.755566 6.216009 7.451760 39 H 8.770521 6.954155 9.648409 8.025147 9.319312 40 H 11.140751 10.190188 12.368397 11.516010 12.542540 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231402 8.412692 10.340113 9.613908 10.515484 43 H 2.935195 4.300472 4.264966 5.302315 5.289527 44 H 9.786352 8.143323 10.491151 8.971740 10.120253 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229696 3.324491 0.000000 34 H 9.832222 2.600319 1.779572 0.000000 35 H 8.272791 3.058827 4.255706 4.717502 0.000000 36 H 10.003952 2.497819 4.736508 4.539457 1.776682 37 H 9.097653 2.479704 4.891959 4.857301 1.774825 38 H 8.616262 4.034446 2.553443 3.474544 3.463089 39 H 10.468844 4.281067 4.507420 4.623641 3.497840 40 H 13.900808 4.514714 6.141009 4.682633 6.493146 41 H 12.953332 5.773576 6.576043 6.170923 5.545567 42 H 11.793670 4.750622 3.640968 2.545056 6.731809 43 H 6.630670 5.161703 4.657656 5.256101 5.930988 44 H 11.100952 6.907147 4.770756 5.186337 7.115284 45 H 4.585071 6.837364 5.980161 7.034228 6.637940 46 H 4.601957 5.569614 4.236455 5.782408 3.917455 47 H 2.672986 8.953388 7.704735 9.042216 8.149793 48 H 2.675109 8.045880 6.466929 8.128937 6.150963 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967238 4.805639 0.000000 39 H 3.106209 4.656185 2.418283 0.000000 40 H 5.015899 6.213990 6.027253 4.947688 0.000000 41 H 4.496407 6.265190 4.757437 2.498574 4.295687 42 H 6.249209 7.040900 4.525801 5.268875 4.283328 43 H 6.834158 5.632776 6.630886 8.308573 9.340942 44 H 7.179361 8.307598 3.721486 4.599633 6.795815 45 H 7.954320 6.668964 7.476465 9.284420 11.194584 46 H 5.593600 5.068823 4.187057 5.924866 9.419182 47 H 9.702681 8.500469 8.802329 10.710313 13.280688 48 H 7.897323 7.325010 6.270121 7.989280 11.843303 41 42 43 44 45 41 H 0.000000 42 H 6.057154 0.000000 43 H 10.454127 7.573255 0.000000 44 H 5.576993 4.162660 9.346202 0.000000 45 H 11.632314 9.326096 2.300804 10.309583 0.000000 46 H 8.412646 7.795471 4.762597 7.312928 4.292191 47 H 13.167651 11.193199 4.724831 11.460956 2.458079 48 H 10.446753 9.977042 6.318500 8.879638 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832793 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0787023674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0365188325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2459. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3339 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2800 2607. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000039 -0.000001471 -0.000000971 2 9 0.000000041 -0.000000983 -0.000000402 3 9 -0.000000030 0.000000772 -0.000000358 4 8 -0.000000007 0.000000663 0.000000172 5 7 -0.000000160 -0.000000367 0.000001185 6 7 -0.000000072 -0.000000126 -0.000000507 7 7 0.000000142 0.000000278 0.000001599 8 7 0.000000137 -0.000000359 0.000002208 9 7 -0.000000067 0.000000922 0.000000545 10 6 -0.000000045 0.000000099 -0.000000029 11 6 0.000000032 -0.000000110 -0.000000826 12 6 0.000000038 -0.000000570 0.000000522 13 6 -0.000000001 0.000000210 -0.000000162 14 6 -0.000000006 0.000000483 -0.000001343 15 6 0.000000003 -0.000000520 -0.000000681 16 6 -0.000000002 -0.000000289 -0.000000366 17 6 0.000000036 0.000000932 0.000000000 18 6 0.000000060 -0.000000695 -0.000000534 19 6 -0.000000002 -0.000000130 -0.000000413 20 6 -0.000000068 0.000001123 -0.000000128 21 6 -0.000000009 -0.000000737 0.000001446 22 6 -0.000000016 -0.000001247 -0.000000650 23 6 0.000000007 0.000000556 -0.000000283 24 6 0.000000049 -0.000000325 -0.000000322 25 6 -0.000000125 0.000000057 0.000001995 26 6 0.000000080 -0.000000626 -0.000000425 27 6 0.000000030 0.000000427 -0.000000061 28 6 -0.000000054 -0.000000328 -0.000000272 29 6 0.000000087 0.000000701 0.000000267 30 6 -0.000000000 0.000000362 0.000000095 31 6 -0.000000068 0.000000624 0.000000350 32 1 0.000000029 -0.000000590 -0.000001009 33 1 0.000000039 -0.000000624 0.000000655 34 1 0.000000007 -0.000001046 0.000000275 35 1 -0.000000022 0.000000891 -0.000001122 36 1 -0.000000012 0.000000717 -0.000001417 37 1 -0.000000007 0.000000289 -0.000001883 38 1 -0.000000043 0.000000734 0.000000698 39 1 -0.000000022 0.000001402 0.000000082 40 1 0.000000019 -0.000000566 -0.000000552 41 1 -0.000000043 0.000001697 -0.000000056 42 1 0.000000021 -0.000001215 0.000001226 43 1 0.000000047 -0.000001761 -0.000000687 44 1 -0.000000015 0.000000649 0.000002490 45 1 0.000000025 -0.000001199 -0.000000596 46 1 -0.000000033 0.000000695 0.000000039 47 1 -0.000000005 -0.000000644 -0.000000239 48 1 -0.000000036 0.000001246 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002490 RMS 0.000000701 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 0.000000053 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 3.46D-11 DEPred=-1.29D-12 R=-2.67D+01 Trust test=-2.67D+01 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17638 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.14654863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50865523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 0.00000 0.00000 -0.00000 -0.00000 2.07106 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 -0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 0.00000 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3.13268 D120 -0.00568 -0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.317317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719747 2.594759 2 9 0 -3.548495 -0.954827 1.778535 3 9 0 -6.994545 -0.945040 -1.382965 4 8 0 -0.814693 0.222557 -1.278044 5 7 0 -2.097923 2.014381 0.698557 6 7 0 1.549805 -1.063104 0.252814 7 7 0 -1.832655 2.723055 -0.422944 8 7 0 -3.638086 3.568457 0.633372 9 7 0 8.612126 1.019769 -1.665149 10 6 0 -1.509660 -0.228803 -0.144036 11 6 0 -0.881550 -1.592069 0.276923 12 6 0 -1.347316 0.810973 0.992376 13 6 0 -2.997374 -0.431844 -0.467393 14 6 0 -0.813241 -2.562928 -0.906238 15 6 0 0.483067 -1.423759 0.893561 16 6 0 -3.942577 -0.781194 0.494767 17 6 0 -3.470314 -0.266428 -1.769007 18 6 0 2.649735 -0.992375 1.080792 19 6 0 -5.287167 -0.959070 0.221202 20 6 0 -4.810830 -0.435677 -2.096693 21 6 0 -3.181616 2.524975 1.303392 22 6 0 2.404302 -1.311116 2.387664 23 6 0 -5.698485 -0.778888 -1.090254 24 6 0 3.943149 -0.575765 0.505418 25 6 0 -2.782817 3.642498 -0.414610 26 6 0 5.141576 -0.713987 1.215393 27 6 0 3.975147 -0.026212 -0.781519 28 6 0 6.343811 -0.303485 0.662329 29 6 0 5.172781 0.385681 -1.344612 30 6 0 6.363270 0.250418 -0.622589 31 6 0 7.607134 0.675885 -1.200113 32 1 0 -1.539519 -2.010884 1.044091 33 1 0 -0.290303 1.069758 1.080916 34 1 0 -1.705001 0.422720 1.945120 35 1 0 -0.146073 -2.170522 -1.674227 36 1 0 -1.805661 -2.709222 -1.339311 37 1 0 -0.434494 -3.531971 -0.572739 38 1 0 -0.993017 1.173753 -1.371728 39 1 0 -2.753574 -0.004805 -2.537707 40 1 0 -5.985369 -1.226384 1.003884 41 1 0 -5.166851 -0.304935 -3.111196 42 1 0 -3.589747 2.111664 2.214382 43 1 0 3.087504 -1.316073 3.223785 44 1 0 -2.853441 4.391687 -1.189598 45 1 0 5.144375 -1.157944 2.204994 46 1 0 3.046681 0.073365 -1.331454 47 1 0 7.268789 -0.414899 1.216613 48 1 0 5.191285 0.813175 -2.340740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441137 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606268 4.266449 6.290061 0.000000 5 N 5.064272 3.476595 6.088334 2.960449 0.000000 6 N 2.560556 5.322801 8.700323 3.096336 4.793278 7 N 5.959221 4.617081 6.404816 2.831949 1.352905 8 N 7.145814 4.666854 5.975206 4.777039 2.188951 9 N 9.352720 12.792134 15.732396 9.468385 11.012788 10 C 3.850651 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367306 2.390661 3.829337 12 C 3.656313 2.929383 6.373148 2.405145 1.448424 13 C 5.007414 2.370957 4.132677 2.418572 2.855252 14 C 3.925552 4.156394 6.407289 2.810191 5.017722 15 C 1.747182 4.154102 7.831119 3.018345 4.303526 16 C 5.225516 1.354072 3.587092 3.732832 3.355521 17 C 6.241878 3.614563 3.609674 2.744535 3.629658 18 C 2.536185 6.237493 9.954119 4.363763 5.632667 19 C 6.530943 2.334156 2.342795 4.862819 4.386406 20 C 7.387512 4.108576 2.353183 4.131897 4.601747 21 C 5.927783 3.531201 5.813428 4.191331 1.341984 22 C 1.717087 5.994479 10.133607 5.113854 5.846541 23 C 7.486018 3.589340 1.339051 4.988946 4.895533 24 C 3.984184 7.608499 11.105652 5.143454 6.575767 25 C 7.091327 5.150878 6.302528 4.039186 2.087819 26 C 4.712211 8.711628 12.413311 6.524683 7.753803 27 C 4.967133 8.001337 11.024524 4.821928 6.575471 28 C 6.085796 9.976367 13.509499 7.435452 8.754238 29 C 6.286278 9.360111 12.239940 5.990066 7.725953 30 C 6.763712 10.269425 13.432740 7.207881 8.743499 31 C 8.195601 11.661030 14.692511 8.434379 9.979211 32 H 2.780060 2.385508 6.064976 3.302414 4.078476 33 H 3.339784 3.898901 7.421386 2.560746 2.075090 34 H 3.322130 2.307348 6.397358 3.349851 2.059537 35 H 4.385135 4.997595 6.963347 2.516117 5.191650 36 H 4.794224 3.979489 5.480763 3.095335 5.152742 37 H 3.836526 4.676234 7.098095 3.839074 5.928339 38 H 5.209758 4.580991 6.364570 0.972290 2.492700 39 H 6.446274 4.490477 4.494808 2.323296 3.870452 40 H 6.937733 2.571416 2.606653 5.834596 5.070307 41 H 8.340402 5.191427 2.595570 4.751839 5.414035 42 H 5.801126 3.097585 5.820395 4.844242 2.129021 43 H 2.454608 6.801156 11.090875 6.153128 6.660131 44 H 8.040637 6.154521 6.757721 4.641763 3.128502 45 H 4.447793 8.705694 12.659864 7.039022 8.048843 46 H 4.889545 7.363801 10.092870 3.864625 5.861351 47 H 6.789965 10.845318 14.507982 8.483652 9.690463 48 H 7.106666 9.822323 12.349215 6.127799 7.988290 6 7 8 9 10 6 N 0.000000 7 N 5.121786 0.000000 8 N 6.964941 2.256122 0.000000 9 N 7.608766 10.655408 12.721899 0.000000 10 C 3.195915 2.982546 4.421962 10.311318 0.000000 11 C 2.488347 4.473781 5.861449 10.036096 1.558918 12 C 3.528799 2.427909 3.602809 10.310021 1.548844 13 C 4.646937 3.363321 4.198167 11.761050 1.535929 14 C 3.029334 5.405035 6.924163 10.111836 2.552272 15 C 1.295592 4.928673 6.478720 8.865632 2.544698 16 C 5.504932 4.192103 4.362498 12.865818 2.575323 17 C 5.470287 3.664808 4.528346 12.151150 2.546784 18 C 1.378549 6.013108 7.780622 6.865786 4.402705 19 C 6.837837 5.089855 4.836100 14.165609 3.864744 20 C 6.809664 4.652800 4.986148 13.508527 3.841014 21 C 6.030287 2.199810 1.321419 12.254396 3.531823 22 C 2.312847 6.490444 7.962301 7.771448 4.785395 23 C 7.377148 5.258664 5.110337 14.434655 4.329455 24 C 2.455485 6.715950 8.640954 5.390402 5.502300 25 C 6.431155 1.322215 1.354708 11.759561 4.084251 26 C 3.734871 7.945899 9.785732 4.831993 6.806056 27 C 2.833244 6.435652 8.537265 4.834920 5.525445 28 C 4.871060 8.785919 10.706589 3.509047 7.895113 29 C 4.216243 7.442374 9.574647 3.511966 6.817184 30 C 5.065680 8.563117 10.611971 2.595417 7.902005 31 C 6.467327 9.690435 11.755153 1.159536 9.222239 32 H 3.326910 4.964705 5.975092 10.935298 2.142043 33 H 2.936128 2.715481 4.201362 9.316470 2.161850 34 H 3.957946 3.303872 3.918312 10.946855 2.197092 35 H 2.795687 5.325164 7.103172 9.321164 2.823318 36 H 4.062477 5.509092 6.830704 11.069862 2.769256 37 H 3.273268 6.411134 7.882499 10.185923 3.500098 38 H 3.756143 2.001380 4.092851 9.610857 1.934247 39 H 5.236991 3.572329 4.858632 11.445097 2.706872 40 H 7.574273 5.905839 5.351403 15.008524 4.727034 41 H 7.550156 5.245216 5.600186 13.917834 4.710083 42 H 6.351527 3.227485 2.150390 12.850241 3.920036 43 H 3.354874 7.336290 8.706459 7.738171 5.801576 44 H 7.157086 2.100975 2.148626 11.960569 4.924213 45 H 4.091569 8.405187 10.096558 5.634337 7.117403 46 H 2.458069 5.626205 7.795020 5.655193 4.718211 47 H 5.835740 9.765818 11.626144 3.488178 8.885222 48 H 4.848435 7.527372 9.715694 3.493030 7.128386 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908091 3.082944 0.000000 15 C 1.506900 2.890344 3.866466 2.493472 0.000000 16 C 3.174092 3.085123 1.393272 3.863953 4.489794 17 C 3.555961 3.645976 1.394717 3.616396 4.904886 18 C 3.670941 4.385921 5.882254 4.290353 2.217115 19 C 4.451209 4.387503 2.448527 4.884618 5.827830 20 C 4.733977 4.805456 2.437880 4.682211 6.159811 21 C 4.826385 2.529662 3.451434 6.031452 5.402810 22 C 3.915480 4.530423 6.172728 4.771731 2.436427 23 C 5.072801 5.079141 2.793636 5.204063 6.524030 24 C 4.935869 5.490828 7.009845 5.344609 3.583562 25 C 5.611927 3.472436 4.080328 6.529031 6.168003 26 C 6.158717 6.669405 8.315881 6.586331 4.723247 27 C 5.211498 5.672407 6.991370 5.420254 4.117482 28 C 7.349478 7.778457 9.410127 7.667392 5.971332 29 C 6.572351 6.939313 8.257681 6.687222 5.502446 30 C 7.529362 7.897814 9.386757 7.713474 6.299076 31 C 8.909714 9.219948 10.687354 9.026572 7.716496 32 H 1.094018 2.828867 2.627411 2.153141 2.111452 33 H 2.842762 1.091827 3.461256 4.173566 2.617408 34 H 2.742321 1.089220 2.867180 4.223692 3.050065 35 H 2.163913 4.176489 3.550967 1.090368 2.747182 36 H 2.171227 4.247188 2.714198 1.092635 3.446217 37 H 2.164487 4.705739 4.023710 1.092572 2.726997 38 H 3.221839 2.417876 2.722721 3.769852 3.749323 39 H 3.734438 3.886455 2.127910 3.601469 4.925736 40 H 5.168285 5.065815 3.424042 5.673255 6.472386 41 H 5.612475 5.716065 3.422344 5.377201 7.015085 42 H 4.980533 2.865937 3.743294 6.268897 5.552620 43 H 4.951116 5.401031 7.171638 5.816146 3.496374 44 H 6.468723 4.455439 4.879421 7.253233 7.020773 45 H 6.341742 6.891236 8.599822 6.866363 4.849568 46 H 4.559775 5.025083 6.126372 4.693597 3.710012 47 H 8.288351 8.705763 10.403377 8.627847 6.867910 48 H 7.036809 7.339140 8.491975 7.036349 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621677 6.789945 0.000000 19 C 1.383619 2.782380 7.983384 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487648 4.161119 6.813659 4.212250 4.793785 22 C 6.644302 7.271891 1.367388 7.998512 8.540140 23 C 2.365483 2.384967 8.628546 1.386205 1.385151 24 C 7.888409 7.760679 1.475648 9.242643 9.133606 25 C 4.662731 4.193655 7.295951 5.277353 4.855280 26 C 9.112939 9.125328 2.510954 10.478892 10.492748 27 C 8.055387 7.514501 2.481610 9.363020 8.893297 28 C 10.298838 10.110876 3.780989 11.657789 11.491549 29 C 9.372015 8.678044 3.761301 10.661644 10.045534 30 C 10.417446 9.913666 4.270407 11.743403 11.291776 31 C 11.763993 11.132001 5.706261 13.075023 12.499810 32 H 2.754738 3.832051 4.311445 3.978483 4.800758 33 H 4.136266 4.474362 3.591130 5.461126 5.727014 34 H 2.925693 4.169652 4.659752 4.208699 5.169069 35 H 4.587832 3.832119 4.098134 5.611694 4.994809 36 H 3.412849 2.987131 5.353038 4.197513 3.843654 37 H 4.583993 4.616387 4.323908 5.549648 5.573311 38 H 4.000691 2.892914 4.896591 5.052335 4.206130 39 H 3.348493 1.083080 6.577582 3.865397 2.147660 40 H 2.151835 3.864704 8.638617 1.082374 3.408568 41 H 3.837791 2.163607 8.896312 3.398124 1.083080 42 H 3.383813 4.640795 7.060540 4.035271 5.154159 43 H 7.560137 8.308712 2.211072 8.903823 9.563799 44 H 5.548153 4.734373 8.026690 6.045162 5.287498 45 H 9.254162 9.528922 2.741254 10.620360 10.868868 46 H 7.274276 6.540500 2.666889 8.539888 7.911081 47 H 11.240550 11.147390 4.656993 12.607101 12.525798 48 H 9.695852 8.747326 4.628862 10.931714 10.082733 21 22 23 24 25 21 C 0.000000 22 C 6.862486 0.000000 23 C 4.793713 8.833705 0.000000 24 C 7.811122 2.540008 9.774894 0.000000 25 C 2.087925 7.700470 5.339126 7.992422 0.000000 26 C 8.931637 3.037013 11.082741 1.399785 9.188682 27 C 7.878748 3.763277 9.707780 1.399728 7.698321 28 C 9.957153 4.417220 12.178443 2.421144 10.001296 29 C 9.021333 4.947068 10.936423 2.420534 8.646578 30 C 9.999392 5.212815 12.114624 2.794989 9.757067 31 C 11.228704 6.624936 13.385363 4.230868 10.833692 32 H 4.830914 4.224759 4.834278 5.692924 5.969449 33 H 3.244509 3.825840 6.113911 4.578325 3.881780 34 H 2.647958 4.482009 5.158030 5.913655 4.134850 35 H 6.334700 4.872572 5.753864 4.900597 6.506170 36 H 6.022785 5.793862 4.352275 6.403396 6.492630 37 H 6.910364 4.664220 5.962960 5.391228 7.550671 38 H 3.711069 5.643526 5.102300 5.563293 3.195960 39 H 4.619204 7.250477 3.371472 7.377853 4.220333 40 H 4.692912 8.503447 2.160548 9.962291 5.997872 41 H 5.606972 9.411282 2.142773 9.805374 5.342043 42 H 1.080417 6.904641 4.870594 8.178469 3.147410 43 H 7.598909 1.079762 9.802709 2.944436 8.502118 44 H 3.131663 8.541817 5.902456 8.587334 1.080221 45 H 9.148710 2.750423 11.338869 2.161119 9.630521 46 H 7.193364 4.020109 8.789906 2.144556 6.896548 47 H 10.856396 5.083089 13.175899 3.404637 10.961667 48 H 9.290609 5.885380 11.076348 3.404059 8.677635 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399357 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807960 6.138674 8.075138 7.516941 8.387215 33 H 5.718841 4.781619 6.787672 6.016348 6.916883 34 H 6.978554 6.316660 8.182683 7.624146 8.468755 35 H 6.199245 4.730692 7.145903 5.910418 7.024133 36 H 7.666262 6.397454 8.729721 7.633945 8.718061 37 H 6.498539 5.637275 7.608807 6.883700 7.779366 38 H 6.920260 5.144990 7.755557 6.216017 7.451759 39 H 8.770525 6.954160 9.648413 8.025152 9.319316 40 H 11.140744 10.190189 12.368390 11.516011 12.542537 41 H 11.187063 9.438284 12.113416 10.512172 11.808694 42 H 9.231375 8.412702 10.340087 9.613915 10.515473 43 H 2.935193 4.300478 4.264966 5.302320 5.289530 44 H 9.786327 8.143340 10.491126 8.971754 10.120245 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229687 3.324492 0.000000 34 H 9.832215 2.600320 1.779572 0.000000 35 H 8.272789 3.058828 4.255705 4.717503 0.000000 36 H 10.003951 2.497821 4.736506 4.539458 1.776682 37 H 9.097661 2.479702 4.891960 4.857301 1.774825 38 H 8.616259 4.034446 2.553446 3.474544 3.463090 39 H 10.468848 4.281069 4.507418 4.623637 3.497855 40 H 13.900804 4.514713 6.141007 4.682629 6.493154 41 H 12.953337 5.773579 6.576040 6.170918 5.545584 42 H 11.793658 4.750622 3.640967 2.545054 6.731811 43 H 6.630673 5.161702 4.657645 5.256090 5.930988 44 H 11.100943 6.907146 4.770757 5.186336 7.115286 45 H 4.585070 6.837371 5.980128 7.034201 6.637960 46 H 4.601957 5.569608 4.236483 5.782428 3.917423 47 H 2.672986 8.953392 7.704706 9.042192 8.149807 48 H 2.675109 8.045876 6.466945 8.128949 6.150942 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967232 4.805639 0.000000 39 H 3.106214 4.656193 2.418277 0.000000 40 H 5.015907 6.213991 6.027252 4.947688 0.000000 41 H 4.496418 6.265200 4.757432 2.498574 4.295687 42 H 6.249210 7.040900 4.525801 5.268868 4.283325 43 H 6.834162 5.632784 6.630884 8.308574 9.340932 44 H 7.179357 8.307598 3.721485 4.599621 6.795812 45 H 7.954342 6.669001 7.476452 9.284425 11.194576 46 H 5.593575 5.068794 4.187080 5.924873 9.419187 47 H 9.702696 8.500499 8.802316 10.710316 13.280680 48 H 7.897303 7.324992 6.270135 7.989285 11.843306 41 42 43 44 45 41 H 0.000000 42 H 6.057144 0.000000 43 H 10.454126 7.573239 0.000000 44 H 5.576976 4.162659 9.346192 0.000000 45 H 11.632321 9.326055 2.300795 10.309545 0.000000 46 H 8.412652 7.795498 4.762604 7.312967 4.292191 47 H 13.167656 11.193161 4.724828 11.460919 2.458078 48 H 10.446758 9.977060 6.318507 8.879668 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832797 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0792347721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0370512274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3110. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3323 2928. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3110. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2619 2174. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000007 -0.000001338 -0.000000864 2 9 -0.000000011 -0.000001025 -0.000000420 3 9 0.000000008 0.000000694 -0.000000379 4 8 -0.000000002 0.000000689 0.000000202 5 7 0.000000278 -0.000000430 0.000001244 6 7 0.000000226 -0.000000182 -0.000000613 7 7 -0.000000306 0.000000164 0.000001540 8 7 -0.000000202 -0.000000396 0.000001759 9 7 0.000000038 0.000000896 0.000000466 10 6 0.000000051 -0.000000007 -0.000000033 11 6 -0.000000029 -0.000000237 -0.000000827 12 6 -0.000000055 -0.000000501 0.000000550 13 6 0.000000002 0.000000279 -0.000000231 14 6 -0.000000023 0.000000490 -0.000001337 15 6 -0.000000029 -0.000000531 -0.000000664 16 6 -0.000000030 -0.000000309 -0.000000244 17 6 -0.000000080 0.000000985 -0.000000076 18 6 -0.000000042 -0.000000445 -0.000000486 19 6 0.000000038 -0.000000141 -0.000000360 20 6 0.000000002 0.000001120 -0.000000106 21 6 0.000000121 -0.000000781 0.000001539 22 6 0.000000135 -0.000001425 -0.000000778 23 6 -0.000000034 0.000000631 -0.000000389 24 6 -0.000000078 -0.000000224 -0.000000280 25 6 0.000000212 0.000000493 0.000002183 26 6 -0.000000075 -0.000000742 -0.000000342 27 6 -0.000000093 0.000000402 0.000000050 28 6 0.000000052 -0.000000411 -0.000000003 29 6 -0.000000193 0.000000729 0.000000131 30 6 0.000000019 0.000000332 0.000000087 31 6 0.000000083 0.000000707 0.000000301 32 1 0.000000012 -0.000000610 -0.000001043 33 1 -0.000000040 -0.000000572 0.000000617 34 1 0.000000063 -0.000001122 0.000000344 35 1 -0.000000015 0.000000926 -0.000001145 36 1 -0.000000020 0.000000727 -0.000001389 37 1 0.000000003 0.000000314 -0.000001859 38 1 0.000000015 0.000000759 0.000000713 39 1 -0.000000050 0.000001324 0.000000094 40 1 -0.000000005 -0.000000581 -0.000000526 41 1 -0.000000029 0.000001668 -0.000000038 42 1 0.000000000 -0.000001254 0.000001339 43 1 0.000000037 -0.000001801 -0.000000748 44 1 -0.000000029 0.000000625 0.000002497 45 1 0.000000020 -0.000001222 -0.000000691 46 1 0.000000024 0.000000720 0.000000082 47 1 0.000000054 -0.000000688 -0.000000262 48 1 -0.000000028 0.000001297 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002497 RMS 0.000000705 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 0.000000058 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -5.23D-11 DEPred=-1.32D-11 R= 3.97D+00 Trust test= 3.97D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17637 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.95810039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50865523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.181524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719730 2.594765 2 9 0 -3.548503 -0.954826 1.778534 3 9 0 -6.994537 -0.945065 -1.382984 4 8 0 -0.814691 0.222570 -1.278033 5 7 0 -2.097936 2.014387 0.698565 6 7 0 1.549807 -1.063095 0.252817 7 7 0 -1.832666 2.723065 -0.422934 8 7 0 -3.638108 3.568455 0.633372 9 7 0 8.612136 1.019736 -1.665165 10 6 0 -1.509662 -0.228794 -0.144029 11 6 0 -0.881548 -1.592058 0.276931 12 6 0 -1.347326 0.810981 0.992384 13 6 0 -2.997373 -0.431841 -0.467392 14 6 0 -0.813238 -2.562918 -0.906231 15 6 0 0.483069 -1.423745 0.893567 16 6 0 -3.942579 -0.781195 0.494763 17 6 0 -3.470308 -0.266430 -1.769009 18 6 0 2.649739 -0.992366 1.080794 19 6 0 -5.287167 -0.959080 0.221192 20 6 0 -4.810821 -0.435688 -2.096702 21 6 0 -3.181635 2.524974 1.303394 22 6 0 2.404308 -1.311105 2.387667 23 6 0 -5.698479 -0.778903 -1.090267 24 6 0 3.943153 -0.575762 0.505417 25 6 0 -2.782832 3.642503 -0.414604 26 6 0 5.141582 -0.714003 1.215385 27 6 0 3.975149 -0.026200 -0.781516 28 6 0 6.343819 -0.303509 0.662317 29 6 0 5.172785 0.385685 -1.344612 30 6 0 6.363276 0.250404 -0.622597 31 6 0 7.607142 0.675861 -1.200125 32 1 0 -1.539516 -2.010875 1.044098 33 1 0 -0.290314 1.069771 1.080927 34 1 0 -1.705011 0.422726 1.945128 35 1 0 -0.146075 -2.170507 -1.674222 36 1 0 -1.805658 -2.709217 -1.339300 37 1 0 -0.434483 -3.531957 -0.572733 38 1 0 -0.993019 1.173765 -1.371718 39 1 0 -2.753566 -0.004806 -2.537706 40 1 0 -5.985371 -1.226397 1.003870 41 1 0 -5.166837 -0.304952 -3.111208 42 1 0 -3.589770 2.111659 2.214381 43 1 0 3.087511 -1.316062 3.223786 44 1 0 -2.853456 4.391693 -1.189591 45 1 0 5.144381 -1.157970 2.204982 46 1 0 3.046682 0.073390 -1.331445 47 1 0 7.268799 -0.414938 1.216596 48 1 0 5.191288 0.813187 -2.340737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441148 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606264 4.266449 6.290061 0.000000 5 N 5.064274 3.476594 6.088342 2.960450 0.000000 6 N 2.560556 5.322810 8.700321 3.096335 4.793288 7 N 5.959221 4.617081 6.404824 2.831950 1.352905 8 N 7.145818 4.666850 5.975212 4.777038 2.188951 9 N 9.352720 12.792150 15.732396 9.468390 11.012819 10 C 3.850651 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367303 2.390661 3.829337 12 C 3.656314 2.929383 6.373152 2.405145 1.448424 13 C 5.007417 2.370958 4.132677 2.418572 2.855254 14 C 3.925552 4.156392 6.407277 2.810193 5.017722 15 C 1.747182 4.154110 7.831118 3.018342 4.303530 16 C 5.225522 1.354072 3.587092 3.732832 3.355522 17 C 6.241878 3.614563 3.609674 2.744536 3.629663 18 C 2.536185 6.237504 9.954119 4.363761 5.632679 19 C 6.530949 2.334156 2.342795 4.862819 4.386410 20 C 7.387513 4.108576 2.353183 4.131897 4.601753 21 C 5.927787 3.531197 5.813433 4.191330 1.341984 22 C 1.717087 5.994492 10.133611 5.113851 5.846551 23 C 7.486023 3.589340 1.339051 4.988947 4.895539 24 C 3.984184 7.608510 11.105652 5.143454 6.575784 25 C 7.091328 5.150877 6.302538 4.039186 2.087819 26 C 4.712210 8.711643 12.413311 6.524684 7.753827 27 C 4.967132 8.001347 11.024522 4.821928 6.575484 28 C 6.085795 9.976382 13.509500 7.435455 8.754266 29 C 6.286277 9.360122 12.239938 5.990068 7.725970 30 C 6.763711 10.269439 13.432739 7.207884 8.743524 31 C 8.195600 11.661045 14.692510 8.434383 9.979239 32 H 2.780061 2.385512 6.064976 3.302415 4.078476 33 H 3.339783 3.898903 7.421390 2.560745 2.075090 34 H 3.322134 2.307350 6.397364 3.349850 2.059538 35 H 4.385138 4.997592 6.963330 2.516115 5.191649 36 H 4.794223 3.979483 5.480748 3.095343 5.152743 37 H 3.836526 4.676236 7.098086 3.839074 5.928340 38 H 5.209754 4.580992 6.364572 0.972290 2.492701 39 H 6.446271 4.490478 4.494808 2.323297 3.870458 40 H 6.937742 2.571416 2.606653 5.834597 5.070311 41 H 8.340401 5.191427 2.595570 4.751840 5.414043 42 H 5.801133 3.097579 5.820399 4.844241 2.129021 43 H 2.454608 6.801171 11.090881 6.153125 6.660142 44 H 8.040637 6.154520 6.757731 4.641763 3.128502 45 H 4.447791 8.705709 12.659864 7.039022 8.048869 46 H 4.889544 7.363807 10.092868 3.864623 5.861356 47 H 6.789965 10.845334 14.507983 8.483655 9.690495 48 H 7.106665 9.822332 12.349212 6.127801 7.988305 6 7 8 9 10 6 N 0.000000 7 N 5.121794 0.000000 8 N 6.964951 2.256122 0.000000 9 N 7.608766 10.655438 12.721938 0.000000 10 C 3.195919 2.982547 4.421960 10.311327 0.000000 11 C 2.488347 4.473782 5.861448 10.036096 1.558918 12 C 3.528810 2.427910 3.602809 10.310045 1.548845 13 C 4.646938 3.363324 4.198164 11.761056 1.535929 14 C 3.029331 5.405036 6.924160 10.111827 2.552272 15 C 1.295593 4.928675 6.478724 8.865632 2.544699 16 C 5.504936 4.192104 4.362496 12.865827 2.575324 17 C 5.470284 3.664815 4.528348 12.151150 2.546784 18 C 1.378549 6.013117 7.780636 6.865786 4.402709 19 C 6.837839 5.089859 4.836099 14.165616 3.864745 20 C 6.809660 4.652808 4.986153 13.508525 3.841014 21 C 6.030298 2.199810 1.321419 12.254432 3.531821 22 C 2.312847 6.490451 7.962314 7.771448 4.785398 23 C 7.377147 5.258671 5.110340 14.434657 4.329455 24 C 2.455484 6.715965 8.640974 5.390403 5.502305 25 C 6.431164 1.322215 1.354708 11.759596 4.084252 26 C 3.734869 7.945921 9.785762 4.831994 6.806062 27 C 2.833245 6.435663 8.537279 4.834921 5.525449 28 C 4.871058 8.785945 10.706624 3.509047 7.895121 29 C 4.216244 7.442391 9.574669 3.511966 6.817190 30 C 5.065679 8.563141 10.612003 2.595417 7.902013 31 C 6.467326 9.690462 11.755189 1.159536 9.222248 32 H 3.326910 4.964706 5.975091 10.935298 2.142043 33 H 2.936142 2.715480 4.201363 9.316498 2.161850 34 H 3.957957 3.303872 3.918313 10.946879 2.197092 35 H 2.795686 5.325163 7.103166 9.321158 2.823316 36 H 4.062475 5.509096 6.830700 11.069856 2.769257 37 H 3.273259 6.411135 7.882497 10.185904 3.500098 38 H 3.756144 2.001381 4.092850 9.610870 1.934247 39 H 5.236985 3.572337 4.858636 11.445094 2.706872 40 H 7.574277 5.905842 5.351403 15.008533 4.727035 41 H 7.550150 5.245226 5.600193 13.917828 4.710083 42 H 6.351539 3.227485 2.150391 12.850279 3.920034 43 H 3.354874 7.336297 8.706475 7.738170 5.801579 44 H 7.157093 2.100975 2.148626 11.960604 4.924214 45 H 4.091566 8.405211 10.096592 5.634338 7.117409 46 H 2.458072 5.626207 7.795024 5.655194 4.718214 47 H 5.835738 9.765848 11.626185 3.488179 8.885230 48 H 4.848436 7.527385 9.715712 3.493030 7.128392 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506901 2.890348 3.866467 2.493471 0.000000 16 C 3.174093 3.085125 1.393272 3.863949 4.489797 17 C 3.555958 3.645979 1.394717 3.616388 4.904883 18 C 3.670941 4.385932 5.882257 4.290350 2.217115 19 C 4.451208 4.387506 2.448527 4.884611 5.827832 20 C 4.733974 4.805459 2.437880 4.682200 6.159808 21 C 4.826384 2.529662 3.451432 6.031450 5.402814 22 C 3.915480 4.530432 6.172732 4.771729 2.436427 23 C 5.072798 5.079144 2.793636 5.204053 6.524030 24 C 4.935869 5.490843 7.009849 5.344604 3.583562 25 C 5.611928 3.472436 4.080329 6.529031 6.168006 26 C 6.158715 6.669425 8.315886 6.586321 4.723245 27 C 5.211500 5.672419 6.991373 5.420253 4.117482 28 C 7.349477 7.778479 9.410132 7.667381 5.971331 29 C 6.572352 6.939328 8.257684 6.687219 5.502447 30 C 7.529362 7.897834 9.386762 7.713467 6.299076 31 C 8.909714 9.219970 10.687359 9.026564 7.716496 32 H 1.094018 2.828866 2.627413 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173568 2.617412 34 H 2.742322 1.089221 2.867183 4.223692 3.050071 35 H 2.163913 4.176490 3.550958 1.090368 2.747184 36 H 2.171226 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769854 3.749322 39 H 3.734434 3.886458 2.127910 3.601461 4.925731 40 H 5.168284 5.065818 3.424042 5.673248 6.472390 41 H 5.612471 5.716069 3.422344 5.377189 7.015081 42 H 4.980533 2.865937 3.743292 6.268893 5.552626 43 H 4.951117 5.401041 7.171643 5.816143 3.496374 44 H 6.468724 4.455439 4.879422 7.253233 7.020774 45 H 6.341738 6.891257 8.599826 6.866349 4.849564 46 H 4.559778 5.025090 6.126373 4.693602 3.710014 47 H 8.288349 8.705788 10.403383 8.627834 6.867908 48 H 7.036811 7.339153 8.491977 7.036349 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621683 6.789943 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754798 1.390326 8.128119 2.423525 0.000000 21 C 3.487646 4.161121 6.813674 4.212251 4.793789 22 C 6.644311 7.271892 1.367388 7.998520 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888415 7.760677 1.475648 9.242647 9.133603 25 C 4.662732 4.193661 7.295961 5.277356 4.855289 26 C 9.112947 9.125326 2.510953 10.478898 10.492746 27 C 8.055392 7.514498 2.481610 9.363023 8.893294 28 C 10.298847 10.110876 3.780989 11.657796 11.491547 29 C 9.372021 8.678042 3.761300 10.661648 10.045531 30 C 10.417454 9.913665 4.270407 11.743409 11.291774 31 C 11.764001 11.132001 5.706261 13.075029 12.499808 32 H 2.754741 3.832051 4.311445 3.978485 4.800758 33 H 4.136267 4.474364 3.591144 5.461128 5.727017 34 H 2.925696 4.169655 4.659765 4.208703 5.169073 35 H 4.587825 3.832104 4.098134 5.611683 4.994792 36 H 3.412842 2.987125 5.353036 4.197501 3.843643 37 H 4.583992 4.616381 4.323898 5.549645 5.573302 38 H 4.000691 2.892916 4.896593 5.052336 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638623 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383810 4.640795 7.060557 4.035270 5.154162 43 H 7.560147 8.308713 2.211072 8.903833 9.563801 44 H 5.548154 4.734379 8.026699 6.045166 5.287508 45 H 9.254170 9.528920 2.741253 10.620366 10.868865 46 H 7.274278 6.540497 2.666888 8.539890 7.911077 47 H 11.240560 11.147390 4.656993 12.607109 12.525797 48 H 9.695857 8.747324 4.628862 10.931716 10.082729 21 22 23 24 25 21 C 0.000000 22 C 6.862500 0.000000 23 C 4.793716 8.833709 0.000000 24 C 7.811142 2.540008 9.774894 0.000000 25 C 2.087925 7.700479 5.339133 7.992439 0.000000 26 C 8.931666 3.037013 11.082742 1.399785 9.188708 27 C 7.878763 3.763276 9.707780 1.399728 7.698332 28 C 9.957187 4.417220 12.178444 2.421144 10.001326 29 C 9.021354 4.947067 10.936423 2.420534 8.646596 30 C 9.999422 5.212814 12.114625 2.794988 9.757094 31 C 11.228737 6.624936 13.385364 4.230869 10.833724 32 H 4.830912 4.224760 4.834279 5.692924 5.969450 33 H 3.244510 3.825849 6.113913 4.578344 3.881780 34 H 2.647959 4.482021 5.158035 5.913671 4.134851 35 H 6.334695 4.872573 5.753848 4.900594 6.506167 36 H 6.022781 5.793860 4.352262 6.403393 6.492632 37 H 6.910362 4.664213 5.962953 5.391215 7.550671 38 H 3.711068 5.643526 5.102302 5.563297 3.195961 39 H 4.619207 7.250474 3.371472 7.377848 4.220341 40 H 4.692913 8.503457 2.160548 9.962298 5.997875 41 H 5.606979 9.411281 2.142773 9.805368 5.342054 42 H 1.080417 6.904658 4.870596 8.178491 3.147411 43 H 7.598925 1.079762 9.802715 2.944434 8.502128 44 H 3.131663 8.541824 5.902464 8.587349 1.080221 45 H 9.148742 2.750423 11.338871 2.161119 9.630550 46 H 7.193370 4.020107 8.789904 2.144556 6.896550 47 H 10.856435 5.083089 13.175902 3.404638 10.961703 48 H 9.290626 5.885378 11.076346 3.404059 8.677650 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138675 8.075136 7.516942 8.387215 33 H 5.718866 4.781634 6.787698 6.016366 6.916908 34 H 6.978576 6.316672 8.182707 7.624162 8.468776 35 H 6.199238 4.730694 7.145895 5.910417 7.024128 36 H 7.666253 6.397456 8.729713 7.633945 8.718056 37 H 6.498518 5.637268 7.608785 6.883689 7.779349 38 H 6.920267 5.144993 7.755567 6.216023 7.451768 39 H 8.770520 6.954155 9.648408 8.025147 9.319312 40 H 11.140753 10.190194 12.368400 11.516016 12.542544 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231407 8.412719 10.340122 9.613937 10.515504 43 H 2.935193 4.300475 4.264965 5.302318 5.289529 44 H 9.786352 8.143350 10.491156 8.971771 10.120272 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229713 3.324491 0.000000 34 H 9.832237 2.600319 1.779572 0.000000 35 H 8.272784 3.058827 4.255709 4.717503 0.000000 36 H 10.003946 2.497819 4.736509 4.539456 1.776682 37 H 9.097642 2.479704 4.891961 4.857302 1.774825 38 H 8.616271 4.034447 2.553444 3.474544 3.463089 39 H 10.468844 4.281069 4.507420 4.623640 3.497839 40 H 13.900813 4.514715 6.141010 4.682633 6.493143 41 H 12.953331 5.773578 6.576043 6.170922 5.545564 42 H 11.793693 4.750620 3.640969 2.545055 6.731807 43 H 6.630672 5.161703 4.657654 5.256103 5.930989 44 H 11.100974 6.907147 4.770757 5.186336 7.115283 45 H 4.585071 6.837366 5.980154 7.034224 6.637950 46 H 4.601958 5.569612 4.236491 5.782435 3.917431 47 H 2.672987 8.953389 7.704735 9.042218 8.149797 48 H 2.675109 8.045878 6.466961 8.128963 6.150944 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805639 0.000000 39 H 3.106210 4.656185 2.418281 0.000000 40 H 5.015895 6.213988 6.027253 4.947688 0.000000 41 H 4.496407 6.265189 4.757435 2.498574 4.295687 42 H 6.249204 7.040898 4.525800 5.268870 4.283324 43 H 6.834159 5.632778 6.630883 8.308571 9.340945 44 H 7.179360 8.307598 3.721486 4.599630 6.795815 45 H 7.954329 6.668976 7.476460 9.284419 11.194585 46 H 5.593583 5.068795 4.187079 5.924867 9.419189 47 H 9.702684 8.500474 8.802328 10.710312 13.280690 48 H 7.897307 7.324986 6.270140 7.989280 11.843310 41 42 43 44 45 41 H 0.000000 42 H 6.057149 0.000000 43 H 10.454126 7.573259 0.000000 44 H 5.576990 4.162660 9.346200 0.000000 45 H 11.632314 9.326090 2.300798 10.309572 0.000000 46 H 8.412645 7.795506 4.762601 7.312967 4.292191 47 H 13.167651 11.193202 4.724828 11.460954 2.458079 48 H 10.446751 9.977079 6.318504 8.879681 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832795 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0784118370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0362283017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3136 2859. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1624 979. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000027 -0.000001459 -0.000000870 2 9 0.000000039 -0.000000961 -0.000000511 3 9 -0.000000040 0.000000757 -0.000000391 4 8 -0.000000074 0.000000681 0.000000162 5 7 -0.000000091 -0.000000470 0.000001197 6 7 -0.000000286 -0.000000137 -0.000000534 7 7 0.000000122 0.000000200 0.000001485 8 7 0.000000105 -0.000000417 0.000002184 9 7 -0.000000080 0.000000910 0.000000542 10 6 -0.000000018 0.000000087 -0.000000054 11 6 0.000000056 -0.000000159 -0.000000706 12 6 0.000000029 -0.000000677 0.000000498 13 6 -0.000000015 0.000000223 -0.000000015 14 6 0.000000003 0.000000482 -0.000001338 15 6 0.000000172 -0.000000446 -0.000000873 16 6 0.000000081 -0.000000259 -0.000000303 17 6 0.000000014 0.000000922 -0.000000048 18 6 -0.000000024 -0.000000677 -0.000000618 19 6 0.000000006 -0.000000153 -0.000000430 20 6 -0.000000020 0.000001169 -0.000000166 21 6 -0.000000108 -0.000000557 0.000001428 22 6 -0.000000058 -0.000001327 -0.000000520 23 6 -0.000000022 0.000000528 -0.000000204 24 6 0.000000079 -0.000000304 -0.000000309 25 6 -0.000000129 0.000000157 0.000002135 26 6 0.000000158 -0.000000639 -0.000000384 27 6 0.000000034 0.000000447 -0.000000098 28 6 0.000000030 -0.000000287 -0.000000369 29 6 0.000000177 0.000000728 0.000000236 30 6 -0.000000087 0.000000291 0.000000201 31 6 -0.000000056 0.000000625 0.000000346 32 1 -0.000000006 -0.000000545 -0.000001043 33 1 0.000000048 -0.000000608 0.000000650 34 1 0.000000012 -0.000001072 0.000000308 35 1 -0.000000017 0.000000892 -0.000001128 36 1 -0.000000018 0.000000709 -0.000001418 37 1 -0.000000006 0.000000303 -0.000001875 38 1 -0.000000014 0.000000746 0.000000720 39 1 -0.000000013 0.000001404 0.000000062 40 1 0.000000027 -0.000000562 -0.000000553 41 1 -0.000000042 0.000001700 -0.000000058 42 1 0.000000072 -0.000001227 0.000001194 43 1 0.000000067 -0.000001757 -0.000000652 44 1 -0.000000013 0.000000622 0.000002491 45 1 0.000000018 -0.000001188 -0.000000614 46 1 -0.000000070 0.000000700 0.000000038 47 1 -0.000000029 -0.000000634 -0.000000262 48 1 -0.000000035 0.000001240 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000060 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 3.82D-11 DEPred=-7.18D-12 R=-5.32D+00 Trust test=-5.32D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17638 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.41908038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50865522D-03 Skip linear search -- no minimum in search direction. 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 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 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2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02638 D103 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 0.00000 -0.00000 -0.00000 -3.11710 D105 3.13141 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 -0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.082908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719732 2.594762 2 9 0 -3.548500 -0.954835 1.778530 3 9 0 -6.994539 -0.945051 -1.382983 4 8 0 -0.814692 0.222572 -1.278035 5 7 0 -2.097935 2.014382 0.698569 6 7 0 1.549807 -1.063098 0.252814 7 7 0 -1.832670 2.723061 -0.422929 8 7 0 -3.638105 3.568452 0.633388 9 7 0 8.612136 1.019734 -1.665165 10 6 0 -1.509661 -0.228796 -0.144031 11 6 0 -0.881547 -1.592061 0.276925 12 6 0 -1.347324 0.810976 0.992385 13 6 0 -2.997373 -0.431840 -0.467394 14 6 0 -0.813237 -2.562918 -0.906239 15 6 0 0.483069 -1.423749 0.893563 16 6 0 -3.942578 -0.781198 0.494761 17 6 0 -3.470309 -0.266421 -1.769009 18 6 0 2.649738 -0.992367 1.080792 19 6 0 -5.287166 -0.959080 0.221190 20 6 0 -4.810823 -0.435675 -2.096701 21 6 0 -3.181631 2.524969 1.303405 22 6 0 2.404304 -1.311103 2.387666 23 6 0 -5.698481 -0.778894 -1.090267 24 6 0 3.943153 -0.575763 0.505417 25 6 0 -2.782836 3.642500 -0.414593 26 6 0 5.141578 -0.713972 1.215398 27 6 0 3.975155 -0.026232 -0.781530 28 6 0 6.343815 -0.303478 0.662330 29 6 0 5.172791 0.385652 -1.344627 30 6 0 6.363277 0.250402 -0.622598 31 6 0 7.607143 0.675859 -1.200125 32 1 0 -1.539516 -2.010880 1.044091 33 1 0 -0.290312 1.069765 1.080928 34 1 0 -1.705009 0.422718 1.945127 35 1 0 -0.146071 -2.170507 -1.674228 36 1 0 -1.805656 -2.709215 -1.339311 37 1 0 -0.434484 -3.531959 -0.572742 38 1 0 -0.993020 1.173766 -1.371717 39 1 0 -2.753568 -0.004792 -2.537706 40 1 0 -5.985369 -1.226400 1.003869 41 1 0 -5.166841 -0.304931 -3.111205 42 1 0 -3.589761 2.111653 2.214393 43 1 0 3.087505 -1.316059 3.223787 44 1 0 -2.853462 4.391692 -1.189578 45 1 0 5.144374 -1.157911 2.205007 46 1 0 3.046691 0.073335 -1.331469 47 1 0 7.268790 -0.414882 1.216620 48 1 0 5.191297 0.813129 -2.340762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606263 4.266448 6.290061 0.000000 5 N 5.064266 3.476593 6.088335 2.960450 0.000000 6 N 2.560556 5.322806 8.700323 3.096337 4.793288 7 N 5.959215 4.617079 6.404814 2.831949 1.352905 8 N 7.145808 4.666851 5.975207 4.777040 2.188951 9 N 9.352721 12.792147 15.732397 9.468391 11.012820 10 C 3.850648 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367305 2.390661 3.829336 12 C 3.656307 2.929383 6.373149 2.405145 1.448424 13 C 5.007413 2.370957 4.132677 2.418572 2.855252 14 C 3.925554 4.156390 6.407283 2.810193 5.017722 15 C 1.747182 4.154106 7.831119 3.018342 4.303528 16 C 5.225517 1.354072 3.587092 3.732832 3.355520 17 C 6.241877 3.614562 3.609674 2.744535 3.629658 18 C 2.536185 6.237499 9.954119 4.363761 5.632675 19 C 6.530945 2.334156 2.342795 4.862819 4.386406 20 C 7.387512 4.108576 2.353183 4.131897 4.601747 21 C 5.927776 3.531200 5.813431 4.191332 1.341984 22 C 1.717087 5.994485 10.133609 5.113849 5.846542 23 C 7.486020 3.589340 1.339051 4.988946 4.895534 24 C 3.984185 7.608507 11.105653 5.143455 6.575782 25 C 7.091321 5.150875 6.302527 4.039187 2.087819 26 C 4.712211 8.711635 12.413312 6.524681 7.753811 27 C 4.967134 8.001349 11.024525 4.821934 6.575502 28 C 6.085796 9.976375 13.509500 7.435453 8.754252 29 C 6.286279 9.360124 12.239940 5.990073 7.725987 30 C 6.763713 10.269436 13.432741 7.207885 8.743524 31 C 8.195602 11.661043 14.692511 8.434384 9.979240 32 H 2.780061 2.385508 6.064977 3.302415 4.078474 33 H 3.339776 3.898902 7.421387 2.560745 2.075090 34 H 3.322125 2.307350 6.397361 3.349850 2.059537 35 H 4.385139 4.997591 6.963337 2.516118 5.191651 36 H 4.794226 3.979483 5.480755 3.095341 5.152742 37 H 3.836531 4.676232 7.098091 3.839075 5.928339 38 H 5.209751 4.580991 6.364569 0.972290 2.492701 39 H 6.446272 4.490477 4.494808 2.323297 3.870452 40 H 6.937737 2.571416 2.606653 5.834596 5.070307 41 H 8.340401 5.191427 2.595570 4.751839 5.414035 42 H 5.801120 3.097584 5.820401 4.844243 2.129020 43 H 2.454607 6.801163 11.090878 6.153123 6.660131 44 H 8.040631 6.154518 6.757717 4.641764 3.128502 45 H 4.447792 8.705698 12.659865 7.039018 8.048841 46 H 4.889546 7.363815 10.092871 3.864634 5.861390 47 H 6.789965 10.845324 14.507983 8.483651 9.690472 48 H 7.106668 9.822337 12.349216 6.127809 7.988332 6 7 8 9 10 6 N 0.000000 7 N 5.121795 0.000000 8 N 6.964950 2.256122 0.000000 9 N 7.608766 10.655442 12.721939 0.000000 10 C 3.195918 2.982546 4.421962 10.311327 0.000000 11 C 2.488347 4.473781 5.861448 10.036096 1.558917 12 C 3.528808 2.427910 3.602809 10.310044 1.548844 13 C 4.646938 3.363319 4.198166 11.761056 1.535929 14 C 3.029330 5.405036 6.924163 10.111826 2.552272 15 C 1.295592 4.928674 6.478722 8.865632 2.544698 16 C 5.504934 4.192100 4.362497 12.865827 2.575323 17 C 5.470286 3.664806 4.528346 12.151151 2.546784 18 C 1.378549 6.013116 7.780630 6.865787 4.402707 19 C 6.837838 5.089853 4.836099 14.165615 3.864744 20 C 6.809662 4.652798 4.986149 13.508527 3.841014 21 C 6.030296 2.199810 1.321419 12.254432 3.531823 22 C 2.312847 6.490445 7.962302 7.771449 4.785395 23 C 7.377148 5.258662 5.110337 14.434657 4.329455 24 C 2.455485 6.715966 8.640971 5.390403 5.502304 25 C 6.431164 1.322215 1.354708 11.759601 4.084251 26 C 3.734872 7.945907 9.785741 4.831993 6.806058 27 C 2.833243 6.435685 8.537299 4.834920 5.525454 28 C 4.871060 8.785934 10.706606 3.509047 7.895117 29 C 4.216242 7.442411 9.574688 3.511966 6.817194 30 C 5.065680 8.563145 10.612003 2.595417 7.902013 31 C 6.467327 9.690466 11.755189 1.159536 9.222247 32 H 3.326909 4.964704 5.975089 10.935297 2.142043 33 H 2.936140 2.715482 4.201362 9.316497 2.161850 34 H 3.957954 3.303872 3.918312 10.946878 2.197092 35 H 2.795685 5.325165 7.103171 9.321155 2.823318 36 H 4.062475 5.509093 6.830703 11.069853 2.769257 37 H 3.273261 6.411135 7.882498 10.185904 3.500098 38 H 3.756146 2.001381 4.092852 9.610873 1.934247 39 H 5.236989 3.572327 4.858633 11.445096 2.706873 40 H 7.574275 5.905837 5.351402 15.008532 4.727034 41 H 7.550153 5.245213 5.600188 13.917830 4.710083 42 H 6.351535 3.227485 2.150390 12.850275 3.920036 43 H 3.354874 7.336290 8.706460 7.738173 5.801575 44 H 7.157095 2.100975 2.148626 11.960612 4.924213 45 H 4.091571 8.405185 10.096556 5.634336 7.117403 46 H 2.458067 5.626247 7.795063 5.655193 4.718223 47 H 5.835741 9.765828 11.626155 3.488178 8.885224 48 H 4.848434 7.527419 9.715746 3.493030 7.128399 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908091 3.082941 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863949 4.489796 17 C 3.555960 3.645977 1.394717 3.616394 4.904885 18 C 3.670941 4.385928 5.882255 4.290351 2.217115 19 C 4.451208 4.387504 2.448527 4.884613 5.827831 20 C 4.733977 4.805456 2.437880 4.682207 6.159810 21 C 4.826384 2.529662 3.451434 6.031452 5.402811 22 C 3.915480 4.530424 6.172729 4.771731 2.436427 23 C 5.072800 5.079142 2.793636 5.204057 6.524030 24 C 4.935869 5.490841 7.009848 5.344605 3.583563 25 C 5.611927 3.472436 4.080326 6.529031 6.168005 26 C 6.158718 6.669411 8.315883 6.586331 4.723248 27 C 5.211497 5.672431 6.991376 5.420242 4.117481 28 C 7.349479 7.778468 9.410129 7.667389 5.971333 29 C 6.572350 6.939339 8.257687 6.687209 5.502446 30 C 7.529361 7.897834 9.386762 7.713466 6.299077 31 C 8.909714 9.219969 10.687359 9.026563 7.716496 32 H 1.094018 2.828865 2.627413 2.153141 2.111452 33 H 2.842763 1.091827 3.461256 4.173568 2.617410 34 H 2.742321 1.089220 2.867182 4.223691 3.050067 35 H 2.163913 4.176490 3.550962 1.090368 2.747183 36 H 2.171227 4.247189 2.714196 1.092635 3.446217 37 H 2.164487 4.705739 4.023709 1.092572 2.726996 38 H 3.221839 2.417876 2.722720 3.769854 3.749322 39 H 3.734438 3.886456 2.127910 3.601469 4.925734 40 H 5.168284 5.065816 3.424042 5.673249 6.472388 41 H 5.612475 5.716066 3.422344 5.377198 7.015084 42 H 4.980533 2.865936 3.743296 6.268895 5.552622 43 H 4.951116 5.401031 7.171638 5.816146 3.496374 44 H 6.468723 4.455439 4.879418 7.253233 7.020774 45 H 6.341744 6.891234 8.599823 6.866369 4.849569 46 H 4.559773 5.025115 6.126380 4.693579 3.710011 47 H 8.288352 8.705770 10.403379 8.627847 6.867911 48 H 7.036807 7.339171 8.491983 7.036332 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621680 6.789944 0.000000 19 C 1.383619 2.782380 7.983387 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487648 4.161120 6.813668 4.212251 4.793787 22 C 6.644306 7.271890 1.367388 7.998516 8.540139 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888414 7.760678 1.475649 9.242646 9.133605 25 C 4.662728 4.193653 7.295959 5.277350 4.855279 26 C 9.112943 9.125327 2.510954 10.478895 10.492747 27 C 8.055395 7.514502 2.481610 9.363025 8.893297 28 C 10.298843 10.110876 3.780989 11.657793 11.491548 29 C 9.372024 8.678045 3.761301 10.661650 10.045534 30 C 10.417453 9.913666 4.270408 11.743409 11.291775 31 C 11.764000 11.132002 5.706262 13.075029 12.499810 32 H 2.754739 3.832053 4.311445 3.978484 4.800760 33 H 4.136267 4.474362 3.591139 5.461127 5.727014 34 H 2.925695 4.169653 4.659760 4.208702 5.169071 35 H 4.587827 3.832112 4.098134 5.611686 4.994801 36 H 3.412843 2.987130 5.353037 4.197505 3.843651 37 H 4.583991 4.616386 4.323902 5.549645 5.573309 38 H 4.000690 2.892912 4.896593 5.052334 4.206129 39 H 3.348493 1.083080 6.577579 3.865397 2.147660 40 H 2.151835 3.864704 8.638621 1.082374 3.408568 41 H 3.837791 2.163607 8.896309 3.398124 1.083080 42 H 3.383815 4.640798 7.060548 4.035275 5.154164 43 H 7.560141 8.308711 2.211073 8.903827 9.563799 44 H 5.548149 4.734370 8.026698 6.045158 5.287495 45 H 9.254164 9.528920 2.741254 10.620362 10.868867 46 H 7.274285 6.540502 2.666889 8.539895 7.911081 47 H 11.240554 11.147389 4.656993 12.607104 12.525797 48 H 9.695862 8.747328 4.628863 10.931721 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862488 0.000000 23 C 4.793715 8.833707 0.000000 24 C 7.811138 2.540009 9.774895 0.000000 25 C 2.087925 7.700471 5.339124 7.992439 0.000000 26 C 8.931645 3.037013 11.082742 1.399785 9.188691 27 C 7.878779 3.763279 9.707782 1.399729 7.698355 28 C 9.957169 4.417220 12.178444 2.421144 10.001313 29 C 9.021370 4.947070 10.936426 2.420534 8.646619 30 C 9.999420 5.212816 12.114625 2.794989 9.757098 31 C 11.228736 6.624937 13.385365 4.230869 10.833729 32 H 4.830912 4.224760 4.834279 5.692924 5.969447 33 H 3.244509 3.825840 6.113911 4.578341 3.881780 34 H 2.647958 4.482011 5.158032 5.913668 4.134850 35 H 6.334699 4.872574 5.753855 4.900594 6.506171 36 H 6.022784 5.793862 4.352268 6.403393 6.492631 37 H 6.910363 4.664219 5.962957 5.391218 7.550671 38 H 3.711070 5.643523 5.102299 5.563299 3.195962 39 H 4.619205 7.250474 3.371472 7.377850 4.220332 40 H 4.692913 8.503452 2.160548 9.962296 5.997869 41 H 5.606975 9.411281 2.142773 9.805371 5.342041 42 H 1.080417 6.904643 4.870599 8.178484 3.147410 43 H 7.598910 1.079762 9.802711 2.944437 8.502118 44 H 3.131663 8.541817 5.902453 8.587351 1.080221 45 H 9.148707 2.750421 11.338870 2.161119 9.630519 46 H 7.193404 4.020111 8.789909 2.144556 6.896592 47 H 10.856407 5.083089 13.175900 3.404637 10.961678 48 H 9.290655 5.885382 11.076350 3.404059 8.677687 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399357 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807961 6.138673 8.075138 7.516940 8.387215 33 H 5.718849 4.781649 6.787685 6.016379 6.916907 34 H 6.978562 6.316682 8.182695 7.624171 8.468774 35 H 6.199248 4.730680 7.145903 5.910404 7.024125 36 H 7.666263 6.397444 8.729720 7.633934 8.718054 37 H 6.498536 5.637254 7.608800 6.883677 7.779350 38 H 6.920261 5.145005 7.755562 6.216034 7.451771 39 H 8.770522 6.954159 9.648410 8.025151 9.319314 40 H 11.140749 10.190196 12.368396 11.516018 12.542543 41 H 11.187060 9.438281 12.113413 10.512169 11.808691 42 H 9.231383 8.412732 10.340101 9.613949 10.515500 43 H 2.935191 4.300481 4.264966 5.302324 5.289532 44 H 9.786336 8.143375 10.491143 8.971796 10.120278 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229712 3.324490 0.000000 34 H 9.832236 2.600317 1.779572 0.000000 35 H 8.272781 3.058828 4.255708 4.717503 0.000000 36 H 10.003943 2.497820 4.736508 4.539456 1.776682 37 H 9.097643 2.479703 4.891960 4.857301 1.774825 38 H 8.616273 4.034446 2.553445 3.474544 3.463091 39 H 10.468846 4.281072 4.507417 4.623638 3.497850 40 H 13.900812 4.514714 6.141008 4.682632 6.493146 41 H 12.953333 5.773581 6.576040 6.170920 5.545575 42 H 11.793689 4.750620 3.640967 2.545054 6.731811 43 H 6.630676 5.161702 4.657644 5.256092 5.930991 44 H 11.100981 6.907145 4.770758 5.186336 7.115287 45 H 4.585070 6.837373 5.980126 7.034200 6.637969 46 H 4.601957 5.569607 4.236522 5.782456 3.917402 47 H 2.672986 8.953392 7.704714 9.042200 8.149810 48 H 2.675109 8.045874 6.466983 8.128979 6.150923 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967237 4.805640 0.000000 39 H 3.106218 4.656193 2.418276 0.000000 40 H 5.015898 6.213987 6.027251 4.947688 0.000000 41 H 4.496416 6.265198 4.757430 2.498574 4.295687 42 H 6.249209 7.040899 4.525802 5.268871 4.283329 43 H 6.834162 5.632784 6.630880 8.308571 9.340938 44 H 7.179358 8.307598 3.721486 4.599619 6.795807 45 H 7.954348 6.669007 7.476449 9.284422 11.194580 46 H 5.593560 5.068766 4.187103 5.924872 9.419194 47 H 9.702697 8.500496 8.802318 10.710313 13.280684 48 H 7.897288 7.324964 6.270158 7.989284 11.843315 41 42 43 44 45 41 H 0.000000 42 H 6.057149 0.000000 43 H 10.454125 7.573240 0.000000 44 H 5.576974 4.162659 9.346191 0.000000 45 H 11.632319 9.326052 2.300789 10.309543 0.000000 46 H 8.412648 7.795536 4.762608 7.313012 4.292191 47 H 13.167653 11.193171 4.724826 11.460931 2.458078 48 H 10.446754 9.977103 6.318511 8.879723 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832798 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0787765111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0365929718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1602 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3300 2951. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000019 -0.000001347 -0.000000719 2 9 0.000000003 -0.000001030 -0.000000306 3 9 -0.000000004 0.000000681 -0.000000365 4 8 -0.000000020 0.000000692 0.000000170 5 7 0.000000310 -0.000000324 0.000001094 6 7 0.000000641 -0.000000127 -0.000000625 7 7 -0.000000429 0.000000148 0.000001766 8 7 -0.000000360 -0.000000205 0.000001707 9 7 0.000000157 0.000000951 0.000000416 10 6 0.000000054 0.000000066 -0.000000057 11 6 -0.000000091 -0.000000261 -0.000000915 12 6 -0.000000101 -0.000000328 0.000000563 13 6 0.000000005 0.000000263 -0.000000309 14 6 -0.000000036 0.000000495 -0.000001342 15 6 -0.000000206 -0.000000564 -0.000000623 16 6 -0.000000023 -0.000000280 -0.000000345 17 6 -0.000000126 0.000000964 -0.000000119 18 6 0.000000069 -0.000000431 -0.000000344 19 6 -0.000000051 -0.000000149 -0.000000380 20 6 0.000000079 0.000001122 -0.000000063 21 6 0.000000306 -0.000001059 0.000001602 22 6 0.000000196 -0.000001394 -0.000001077 23 6 0.000000021 0.000000656 -0.000000419 24 6 -0.000000194 -0.000000216 -0.000000335 25 6 0.000000398 0.000000396 0.000002045 26 6 -0.000000335 -0.000000836 -0.000000414 27 6 -0.000000106 0.000000355 0.000000289 28 6 0.000000109 -0.000000534 0.000000129 29 6 -0.000000440 0.000000801 0.000000086 30 6 0.000000094 0.000000381 0.000000046 31 6 0.000000016 0.000000675 0.000000324 32 1 -0.000000009 -0.000000616 -0.000001020 33 1 -0.000000043 -0.000000598 0.000000641 34 1 0.000000067 -0.000001135 0.000000368 35 1 0.000000003 0.000000937 -0.000001152 36 1 -0.000000004 0.000000743 -0.000001371 37 1 0.000000009 0.000000303 -0.000001848 38 1 0.000000031 0.000000701 0.000000727 39 1 -0.000000084 0.000001291 0.000000139 40 1 -0.000000016 -0.000000580 -0.000000497 41 1 -0.000000025 0.000001650 -0.000000012 42 1 -0.000000056 -0.000001259 0.000001382 43 1 -0.000000042 -0.000001799 -0.000000817 44 1 -0.000000046 0.000000646 0.000002512 45 1 0.000000064 -0.000001263 -0.000000774 46 1 0.000000099 0.000000791 0.000000122 47 1 0.000000107 -0.000000751 -0.000000285 48 1 -0.000000010 0.000001378 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002512 RMS 0.000000718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000655 RMS 0.000000155 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -2.18D-11 DEPred=-1.08D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17638 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.83871875D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50865523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62733 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89781 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 -0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20904 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 -0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24924 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 -0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10043 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00001 -0.00001 0.00690 D2 -3.13831 -0.00000 0.00000 -0.00001 -0.00001 -3.13832 D3 -0.00598 0.00000 0.00000 0.00001 0.00001 -0.00597 D4 3.12240 0.00000 0.00000 -0.00001 -0.00001 3.12239 D5 -2.82730 -0.00000 0.00000 0.00001 0.00001 -2.82729 D6 -0.74198 0.00000 0.00000 0.00001 0.00001 -0.74196 D7 1.37385 0.00000 0.00000 0.00001 0.00001 1.37386 D8 3.03543 0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00001 0.00001 0.01182 D10 -1.03351 -0.00000 0.00000 -0.00000 -0.00000 -1.03352 D11 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-0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.355369D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749461 -1.719765 2.594765 2 9 0 -3.548498 -0.954784 1.778553 3 9 0 -6.994546 -0.945068 -1.382950 4 8 0 -0.814695 0.222536 -1.278052 5 7 0 -2.097906 2.014394 0.698529 6 7 0 1.549800 -1.063101 0.252820 7 7 0 -1.832633 2.723053 -0.422980 8 7 0 -3.638065 3.568475 0.633315 9 7 0 8.612110 1.019821 -1.665130 10 6 0 -1.509660 -0.228806 -0.144036 11 6 0 -0.881555 -1.592070 0.276938 12 6 0 -1.347308 0.810984 0.992362 13 6 0 -2.997376 -0.431847 -0.467387 14 6 0 -0.813253 -2.562942 -0.906213 15 6 0 0.483064 -1.423760 0.893571 16 6 0 -3.942579 -0.781175 0.494781 17 6 0 -3.470315 -0.266463 -1.769005 18 6 0 2.649734 -0.992384 1.080794 19 6 0 -5.287170 -0.959057 0.221219 20 6 0 -4.810831 -0.435719 -2.096688 21 6 0 -3.181602 2.524998 1.303351 22 6 0 2.404310 -1.311144 2.387663 23 6 0 -5.698487 -0.778906 -1.090241 24 6 0 3.943144 -0.575764 0.505422 25 6 0 -2.782787 3.642504 -0.414660 26 6 0 5.141585 -0.714091 1.215352 27 6 0 3.975122 -0.026098 -0.781467 28 6 0 6.343819 -0.303574 0.662292 29 6 0 5.172753 0.385810 -1.344556 30 6 0 6.363258 0.250445 -0.622576 31 6 0 7.607120 0.675926 -1.200096 32 1 0 -1.539526 -2.010874 1.044110 33 1 0 -0.290294 1.069764 1.080895 34 1 0 -1.704991 0.422745 1.945113 35 1 0 -0.146089 -2.170543 -1.674210 36 1 0 -1.805675 -2.709240 -1.339278 37 1 0 -0.434503 -3.531980 -0.572705 38 1 0 -0.993008 1.173733 -1.371744 39 1 0 -2.753574 -0.004863 -2.537711 40 1 0 -5.985372 -1.226353 1.003907 41 1 0 -5.166851 -0.305004 -3.111195 42 1 0 -3.589740 2.111699 2.214345 43 1 0 3.087518 -1.316107 3.223778 44 1 0 -2.853403 4.391684 -1.189656 45 1 0 5.144395 -1.158146 2.204908 46 1 0 3.046645 0.073554 -1.331368 47 1 0 7.268809 -0.415070 1.216540 48 1 0 5.191243 0.813393 -2.340646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441154 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606282 4.266449 6.290060 0.000000 5 N 5.064302 3.476590 6.088353 2.960449 0.000000 6 N 2.560558 5.322803 8.700318 3.096332 4.793266 7 N 5.959247 4.617080 6.404842 2.831949 1.352904 8 N 7.145849 4.666847 5.975228 4.777034 2.188952 9 N 9.352716 12.792122 15.732391 9.468376 11.012743 10 C 3.850664 2.894866 5.668501 1.404521 2.467366 11 C 2.837048 3.126270 6.367299 2.390661 3.829338 12 C 3.656341 2.929380 6.373156 2.405146 1.448424 13 C 5.007423 2.370958 4.132677 2.418572 2.855258 14 C 3.925541 4.156405 6.407276 2.810188 5.017722 15 C 1.747183 4.154109 7.831114 3.018347 4.303528 16 C 5.225526 1.354072 3.587092 3.732832 3.355523 17 C 6.241882 3.614563 3.609674 2.744535 3.629675 18 C 2.536184 6.237496 9.954115 4.363766 5.632666 19 C 6.530950 2.334156 2.342795 4.862819 4.386415 20 C 7.387513 4.108576 2.353183 4.131896 4.601766 21 C 5.927817 3.531191 5.813443 4.191327 1.341984 22 C 1.717087 5.994491 10.133608 5.113867 5.846565 23 C 7.486021 3.589340 1.339051 4.988946 4.895549 24 C 3.984182 7.608496 11.105646 5.143451 6.575750 25 C 7.091357 5.150878 6.302564 4.039184 2.087820 26 C 4.712210 8.711640 12.413307 6.524692 7.753836 27 C 4.967126 8.001313 11.024514 4.821905 6.575384 28 C 6.085794 9.976374 13.509497 7.435459 8.754257 29 C 6.286272 9.360086 12.239930 5.990043 7.725864 30 C 6.763707 10.269415 13.432734 7.207873 8.743462 31 C 8.195596 11.661019 14.692505 8.434370 9.979169 32 H 2.780060 2.385519 6.064966 3.302414 4.078480 33 H 3.339816 3.898899 7.421393 2.560746 2.075088 34 H 3.322157 2.307346 6.397367 3.349852 2.059539 35 H 4.385129 4.997602 6.963331 2.516109 5.191645 36 H 4.794213 3.979500 5.480747 3.095335 5.152744 37 H 3.836504 4.676250 7.098083 3.839069 5.928340 38 H 5.209772 4.580991 6.364582 0.972290 2.492698 39 H 6.446275 4.490477 4.494808 2.323296 3.870471 40 H 6.937741 2.571416 2.606653 5.834596 5.070314 41 H 8.340400 5.191427 2.595570 4.751839 5.414058 42 H 5.801164 3.097569 5.820400 4.844238 2.129021 43 H 2.454609 6.801171 11.090880 6.153142 6.660160 44 H 8.040665 6.154522 6.757762 4.641761 3.128503 45 H 4.447792 8.705718 12.659859 7.039038 8.048920 46 H 4.889537 7.363762 10.092857 3.864581 5.861207 47 H 6.789966 10.845334 14.507982 8.483664 9.690510 48 H 7.106659 9.822287 12.349203 6.127766 7.988159 6 7 8 9 10 6 N 0.000000 7 N 5.121770 0.000000 8 N 6.964928 2.256121 0.000000 9 N 7.608766 10.655355 12.721843 0.000000 10 C 3.195910 2.982549 4.421960 10.311306 0.000000 11 C 2.488348 4.473782 5.861449 10.036098 1.558917 12 C 3.528789 2.427909 3.602810 10.309990 1.548845 13 C 4.646933 3.363331 4.198167 11.761041 1.535929 14 C 3.029340 5.405034 6.924160 10.111855 2.552271 15 C 1.295593 4.928673 6.478723 8.865631 2.544699 16 C 5.504930 4.192109 4.362497 12.865808 2.575324 17 C 5.470280 3.664833 4.528359 12.151144 2.546785 18 C 1.378548 6.013104 7.780622 6.865784 4.402706 19 C 6.837834 5.089868 4.836105 14.165601 3.864745 20 C 6.809657 4.652828 4.986167 13.508522 3.841014 21 C 6.030277 2.199809 1.321420 12.254349 3.531821 22 C 2.312848 6.490465 7.962331 7.771442 4.785406 23 C 7.377143 5.258686 5.110352 14.434649 4.329455 24 C 2.455483 6.715930 8.640937 5.390402 5.502294 25 C 6.431140 1.322214 1.354708 11.759499 4.084254 26 C 3.734862 7.945930 9.785775 4.831994 6.806063 27 C 2.833251 6.435555 8.537165 4.834921 5.525418 28 C 4.871053 8.785935 10.706615 3.509047 7.895118 29 C 4.216248 7.442274 9.574542 3.511967 6.817159 30 C 5.065678 8.563075 10.611929 2.595418 7.901995 31 C 6.467326 9.690385 11.755102 1.159536 9.222228 32 H 3.326912 4.964709 5.975095 10.935300 2.142043 33 H 2.936115 2.715476 4.201363 9.316434 2.161850 34 H 3.957936 3.303873 3.918317 10.946823 2.197093 35 H 2.795695 5.325157 7.103161 9.321188 2.823314 36 H 4.062483 5.509096 6.830701 11.069883 2.769256 37 H 3.273273 6.411133 7.882497 10.185946 3.500097 38 H 3.756129 2.001379 4.092845 9.610830 1.934248 39 H 5.236980 3.572359 4.858650 11.445093 2.706872 40 H 7.574272 5.905850 5.351407 15.008515 4.727036 41 H 7.550146 5.245250 5.600213 13.917831 4.710083 42 H 6.351520 3.227485 2.150392 12.850201 3.920033 43 H 3.354873 7.336316 8.706498 7.738159 5.801589 44 H 7.157068 2.100975 2.148626 11.960498 4.924216 45 H 4.091552 8.405262 10.096656 5.634340 7.117420 46 H 2.458085 5.626043 7.794857 5.655194 4.718167 47 H 5.835731 9.765863 11.626207 3.488179 8.885234 48 H 4.848444 7.527223 9.715534 3.493030 7.128351 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529470 0.000000 14 C 1.532026 3.908091 3.082941 0.000000 15 C 1.506901 2.890347 3.866466 2.493471 0.000000 16 C 3.174095 3.085124 1.393272 3.863957 4.489796 17 C 3.555953 3.645984 1.394717 3.616380 4.904881 18 C 3.670941 4.385921 5.882254 4.290353 2.217114 19 C 4.451208 4.387506 2.448527 4.884617 5.827830 20 C 4.733968 4.805464 2.437879 4.682194 6.159805 21 C 4.826385 2.529662 3.451433 6.031450 5.402813 22 C 3.915480 4.530445 6.172737 4.771722 2.436427 23 C 5.072795 5.079147 2.793635 5.204052 6.524026 24 C 4.935868 5.490816 7.009841 5.344614 3.583560 25 C 5.611930 3.472436 4.080339 6.529031 6.168005 26 C 6.158708 6.669431 8.315885 6.586302 4.723239 27 C 5.211507 5.672340 6.991352 5.420302 4.117485 28 C 7.349472 7.778471 9.410130 7.667374 5.971327 29 C 6.572359 6.939248 8.257663 6.687268 5.502448 30 C 7.529362 7.897788 9.386749 7.713488 6.299075 31 C 8.909716 9.219918 10.687345 9.026589 7.716495 32 H 1.094018 2.828870 2.627409 2.153140 2.111453 33 H 2.842763 1.091827 3.461258 4.173564 2.617411 34 H 2.742323 1.089221 2.867184 4.223693 3.050067 35 H 2.163913 4.176486 3.550960 1.090368 2.747184 36 H 2.171226 4.247190 2.714196 1.092635 3.446216 37 H 2.164486 4.705740 4.023709 1.092572 2.726993 38 H 3.221838 2.417874 2.722727 3.769850 3.749322 39 H 3.734426 3.886464 2.127909 3.601444 4.925728 40 H 5.168286 5.065817 3.424042 5.673257 6.472388 41 H 5.612464 5.716075 3.422343 5.377178 7.015077 42 H 4.980534 2.865938 3.743289 6.268894 5.552626 43 H 4.951117 5.401056 7.171648 5.816136 3.496374 44 H 6.468725 4.455440 4.879432 7.253232 7.020772 45 H 6.341722 6.891296 8.599832 6.866302 4.849553 46 H 4.559792 5.024972 6.126343 4.693685 3.710020 47 H 8.288342 8.705799 10.403386 8.627813 6.867903 48 H 7.036823 7.339046 8.491949 7.036420 6.134489 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621677 6.789942 0.000000 19 C 1.383619 2.782381 7.983384 0.000000 20 C 2.754798 1.390326 8.128117 2.423525 0.000000 21 C 3.487643 4.161128 6.813661 4.212252 4.793798 22 C 6.644311 7.271896 1.367387 7.998518 8.540142 23 C 2.365483 2.384967 8.628543 1.386205 1.385151 24 C 7.888405 7.760674 1.475647 9.242638 9.133600 25 C 4.662739 4.193682 7.295947 5.277370 4.855315 26 C 9.112945 9.125326 2.510951 10.478895 10.492744 27 C 8.055368 7.514489 2.481608 9.363004 8.893288 28 C 10.298842 10.110876 3.780987 11.657791 11.491546 29 C 9.371996 8.678033 3.761299 10.661628 10.045525 30 C 10.417438 9.913660 4.270405 11.743396 11.291770 31 C 11.763983 11.131995 5.706259 13.075015 12.499805 32 H 2.754739 3.832041 4.311445 3.978480 4.800746 33 H 4.136266 4.474368 3.591130 5.461129 5.727021 34 H 2.925695 4.169659 4.659749 4.208704 5.169077 35 H 4.587832 3.832099 4.098137 5.611690 4.994789 36 H 3.412853 2.987114 5.353038 4.197511 3.843635 37 H 4.584000 4.616372 4.323902 5.549651 5.573293 38 H 4.000694 2.892928 4.896588 5.052341 4.206144 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864705 8.638617 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383803 4.640797 7.060545 4.035265 5.154164 43 H 7.560148 8.308719 2.211070 8.903832 9.563804 44 H 5.548163 4.734402 8.026684 6.045182 5.287538 45 H 9.254175 9.528920 2.741249 10.620367 10.868862 46 H 7.274245 6.540482 2.666887 8.539864 7.911068 47 H 11.240560 11.147392 4.656992 12.607108 12.525797 48 H 9.695824 8.747311 4.628861 10.931691 10.082722 21 22 23 24 25 21 C 0.000000 22 C 6.862516 0.000000 23 C 4.793723 8.833708 0.000000 24 C 7.811108 2.540005 9.774888 0.000000 25 C 2.087926 7.700494 5.339155 7.992401 0.000000 26 C 8.931679 3.037015 11.082740 1.399785 9.188717 27 C 7.878658 3.763267 9.707769 1.399728 7.698215 28 C 9.957179 4.417220 12.178441 2.421144 10.001314 29 C 9.021241 4.947059 10.936412 2.420533 8.646466 30 C 9.999356 5.212808 12.114617 2.794987 9.757019 31 C 11.228661 6.624930 13.385356 4.230868 10.833635 32 H 4.830917 4.224759 4.834270 5.692924 5.969455 33 H 3.244511 3.825867 6.113916 4.578310 3.881777 34 H 2.647963 4.482028 5.158037 5.913641 4.134854 35 H 6.334691 4.872567 5.753850 4.900606 6.506163 36 H 6.022783 5.793853 4.352263 6.403402 6.492635 37 H 6.910364 4.664199 5.962951 5.391230 7.550671 38 H 3.711064 5.643538 5.102311 5.563280 3.195958 39 H 4.619217 7.250479 3.371472 7.377846 4.220365 40 H 4.692913 8.503454 2.160549 9.962287 5.997887 41 H 5.606991 9.411282 2.142772 9.805367 5.342086 42 H 1.080417 6.904674 4.870595 8.178460 3.147411 43 H 7.598946 1.079762 9.802715 2.944429 8.502148 44 H 3.131664 8.541839 5.902490 8.587309 1.080221 45 H 9.148802 2.750432 11.338868 2.161117 9.630607 46 H 7.193217 4.020096 8.789889 2.144556 6.896378 47 H 10.856455 5.083092 13.175901 3.404638 10.961719 48 H 9.290470 5.885368 11.076333 3.404058 8.677468 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385556 2.787859 0.000000 29 C 2.786374 1.386022 2.423651 0.000000 30 C 2.408484 2.409339 1.399358 1.398885 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807952 6.138681 8.075133 7.516948 8.387216 33 H 5.718875 4.781535 6.787690 6.016269 6.916852 34 H 6.978578 6.316596 8.182695 7.624084 8.468728 35 H 6.199219 4.730752 7.145888 5.910473 7.024152 36 H 7.666236 6.397501 8.729706 7.633991 8.718077 37 H 6.498493 5.637339 7.608776 6.883760 7.779382 38 H 6.920273 5.144933 7.755563 6.215961 7.451735 39 H 8.770520 6.954150 9.648409 8.025142 9.319310 40 H 11.140749 10.190172 12.368393 11.515993 12.542529 41 H 11.187055 9.438278 12.113411 10.512167 11.808689 42 H 9.231420 8.412622 10.340116 9.613831 10.515443 43 H 2.935199 4.300459 4.264965 5.302301 5.289518 44 H 9.786360 8.143229 10.491142 8.971634 10.120191 45 H 1.084627 3.401054 2.132739 3.870827 3.385916 46 H 3.390419 1.083693 3.871467 2.148957 3.396115 47 H 2.148138 3.871912 1.084080 3.405006 2.155292 48 H 3.870503 2.148193 3.404950 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793696 0.000000 33 H 8.229652 3.324495 0.000000 34 H 9.832184 2.600324 1.779572 0.000000 35 H 8.272812 3.058827 4.255701 4.717501 0.000000 36 H 10.003971 2.497817 4.736506 4.539460 1.776682 37 H 9.097681 2.479704 4.891957 4.857304 1.774826 38 H 8.616233 4.034446 2.553440 3.474543 3.463082 39 H 10.468842 4.281056 4.507425 4.623645 3.497825 40 H 13.900796 4.514713 6.141009 4.682633 6.493152 41 H 12.953333 5.773564 6.576048 6.170928 5.545558 42 H 11.793622 4.750625 3.640973 2.545060 6.731804 43 H 6.630661 5.161703 4.657675 5.256113 5.930983 44 H 11.100879 6.907152 4.770753 5.186339 7.115277 45 H 4.585073 6.837353 5.980204 7.034259 6.637901 46 H 4.601958 5.569623 4.236343 5.782327 3.917533 47 H 2.672987 8.953383 7.704749 9.042225 8.149775 48 H 2.675109 8.045888 6.466832 8.128861 6.151026 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967236 4.805635 0.000000 39 H 3.106189 4.656167 2.418297 0.000000 40 H 5.015908 6.213998 6.027257 4.947688 0.000000 41 H 4.496392 6.265175 4.757449 2.498574 4.295687 42 H 6.249206 7.040901 4.525797 5.268875 4.283317 43 H 6.834152 5.632762 6.630898 8.308578 9.340942 44 H 7.179362 8.307597 3.721484 4.599657 6.795829 45 H 7.954284 6.668908 7.476484 9.284418 11.194586 46 H 5.593659 5.068909 4.186982 5.924859 9.419161 47 H 9.702663 8.500444 8.802336 10.710314 13.280689 48 H 7.897376 7.325087 6.270054 7.989274 11.843282 41 42 43 44 45 41 H 0.000000 42 H 6.057154 0.000000 43 H 10.454129 7.573280 0.000000 44 H 5.577027 4.162661 9.346219 0.000000 45 H 11.632308 9.326151 2.300824 10.309630 0.000000 46 H 8.412645 7.795365 4.762581 7.312790 4.292190 47 H 13.167651 11.193224 4.724835 11.460970 2.458082 48 H 10.446754 9.976933 6.318484 8.879486 4.954919 46 47 48 46 H 0.000000 47 H 4.955528 0.000000 48 H 2.483003 4.298717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832786 0.0629485 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0790010024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0368174632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000004 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2394 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3388 3118. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000186 -0.000001792 -0.000001285 2 9 0.000000115 -0.000000874 -0.000000411 3 9 0.000000022 0.000000851 -0.000000370 4 8 0.000000074 0.000000806 0.000000292 5 7 -0.000000966 -0.000000248 0.000001042 6 7 -0.000000869 -0.000000073 -0.000000215 7 7 0.000001181 0.000000550 0.000001643 8 7 0.000000660 -0.000000467 0.000003104 9 7 -0.000000389 0.000000765 0.000000681 10 6 -0.000000206 0.000000268 -0.000000129 11 6 0.000000093 0.000000185 -0.000000829 12 6 0.000000288 -0.000000819 0.000000393 13 6 0.000000037 0.000000203 0.000000106 14 6 0.000000081 0.000000416 -0.000001365 15 6 0.000000045 -0.000000444 -0.000000706 16 6 -0.000000059 -0.000000325 -0.000000543 17 6 0.000000245 0.000000940 0.000000176 18 6 0.000000188 -0.000001105 -0.000000697 19 6 0.000000029 -0.000000106 -0.000000494 20 6 -0.000000326 0.000001023 -0.000000162 21 6 -0.000000413 -0.000000489 0.000001247 22 6 -0.000000306 -0.000000841 -0.000000306 23 6 -0.000000042 0.000000404 -0.000000117 24 6 0.000000466 -0.000000512 -0.000000260 25 6 -0.000000778 -0.000000762 0.000001734 26 6 0.000000288 -0.000000334 -0.000000650 27 6 0.000000210 0.000000521 -0.000000203 28 6 -0.000000351 -0.000000390 -0.000000576 29 6 0.000000500 0.000000726 0.000000407 30 6 -0.000000204 0.000000305 0.000000133 31 6 0.000000190 0.000000747 0.000000251 32 1 0.000000107 -0.000000597 -0.000000913 33 1 0.000000151 -0.000000713 0.000000681 34 1 -0.000000111 -0.000000914 0.000000126 35 1 -0.000000084 0.000000824 -0.000001045 36 1 -0.000000022 0.000000651 -0.000001479 37 1 -0.000000010 0.000000239 -0.000001924 38 1 -0.000000179 0.000000673 0.000000665 39 1 0.000000081 0.000001604 0.000000037 40 1 0.000000095 -0.000000550 -0.000000655 41 1 -0.000000060 0.000001733 -0.000000110 42 1 0.000000113 -0.000001130 0.000000956 43 1 0.000000114 -0.000001732 -0.000000525 44 1 0.000000004 0.000000688 0.000002474 45 1 0.000000053 -0.000001208 -0.000000403 46 1 -0.000000179 0.000000742 -0.000000037 47 1 -0.000000047 -0.000000644 -0.000000252 48 1 -0.000000016 0.000001205 0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000952 RMS 0.000000175 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 5.91D-11 DEPred=-1.36D-10 R=-4.36D-01 Trust test=-4.36D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17638 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.59275998D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61849 0.38151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44832 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62733 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.537241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719740 2.594767 2 9 0 -3.548500 -0.954809 1.778541 3 9 0 -6.994539 -0.945068 -1.382972 4 8 0 -0.814693 0.222558 -1.278040 5 7 0 -2.097927 2.014390 0.698550 6 7 0 1.549805 -1.063094 0.252820 7 7 0 -1.832655 2.723061 -0.422952 8 7 0 -3.638098 3.568458 0.633346 9 7 0 8.612128 1.019762 -1.665154 10 6 0 -1.509661 -0.228798 -0.144031 11 6 0 -0.881550 -1.592061 0.276935 12 6 0 -1.347320 0.810983 0.992375 13 6 0 -2.997374 -0.431843 -0.467390 14 6 0 -0.813243 -2.562928 -0.906220 15 6 0 0.483068 -1.423748 0.893570 16 6 0 -3.942579 -0.781188 0.494770 17 6 0 -3.470310 -0.266442 -1.769008 18 6 0 2.649737 -0.992370 1.080795 19 6 0 -5.287167 -0.959073 0.221202 20 6 0 -4.810824 -0.435700 -2.096696 21 6 0 -3.181627 2.524980 1.303374 22 6 0 2.404309 -1.311115 2.387667 23 6 0 -5.698481 -0.778906 -1.090258 24 6 0 3.943150 -0.575762 0.505419 25 6 0 -2.782820 3.642500 -0.414629 26 6 0 5.141586 -0.714047 1.215368 27 6 0 3.975139 -0.026149 -0.781492 28 6 0 6.343822 -0.303546 0.662303 29 6 0 5.172773 0.385743 -1.344586 30 6 0 6.363270 0.250417 -0.622590 31 6 0 7.607136 0.675881 -1.200115 32 1 0 -1.539519 -2.010872 1.044106 33 1 0 -0.290307 1.069771 1.080915 34 1 0 -1.705004 0.422735 1.945122 35 1 0 -0.146080 -2.170523 -1.674215 36 1 0 -1.805664 -2.709228 -1.339287 37 1 0 -0.434489 -3.531966 -0.572717 38 1 0 -0.993015 1.173753 -1.371728 39 1 0 -2.753568 -0.004825 -2.537707 40 1 0 -5.985370 -1.226383 1.003884 41 1 0 -5.166842 -0.304971 -3.111203 42 1 0 -3.589763 2.111671 2.214363 43 1 0 3.087514 -1.316072 3.223785 44 1 0 -2.853441 4.391686 -1.189620 45 1 0 5.144390 -1.158055 2.204946 46 1 0 3.046666 0.073474 -1.331407 47 1 0 7.268806 -0.415010 1.216565 48 1 0 5.191270 0.813283 -2.340695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441150 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606271 4.266449 6.290060 0.000000 5 N 5.064284 3.476591 6.088344 2.960449 0.000000 6 N 2.560557 5.322806 8.700319 3.096334 4.793279 7 N 5.959230 4.617079 6.404830 2.831949 1.352905 8 N 7.145830 4.666846 5.975212 4.777035 2.188951 9 N 9.352718 12.792140 15.732394 9.468386 11.012795 10 C 3.850656 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126265 6.367301 2.390662 3.829337 12 C 3.656324 2.929381 6.373153 2.405145 1.448424 13 C 5.007420 2.370958 4.132677 2.418572 2.855254 14 C 3.925547 4.156395 6.407276 2.810193 5.017722 15 C 1.747183 4.154109 7.831116 3.018344 4.303528 16 C 5.225524 1.354072 3.587092 3.732832 3.355521 17 C 6.241880 3.614563 3.609674 2.744535 3.629665 18 C 2.536184 6.237500 9.954117 4.363763 5.632675 19 C 6.530949 2.334156 2.342795 4.862819 4.386410 20 C 7.387513 4.108576 2.353183 4.131896 4.601755 21 C 5.927798 3.531192 5.813432 4.191327 1.341984 22 C 1.717087 5.994491 10.133610 5.113857 5.846556 23 C 7.486022 3.589340 1.339051 4.988946 4.895541 24 C 3.984183 7.608505 11.105650 5.143454 6.575773 25 C 7.091339 5.150875 6.302543 4.039184 2.087819 26 C 4.712210 8.711643 12.413310 6.524689 7.753838 27 C 4.967130 8.001333 11.024519 4.821919 6.575443 28 C 6.085795 9.976380 13.509499 7.435459 8.754271 29 C 6.286275 9.360107 12.239935 5.990059 7.725928 30 C 6.763710 10.269430 13.432738 7.207881 8.743504 31 C 8.195599 11.661036 14.692509 8.434380 9.979217 32 H 2.780060 2.385513 6.064972 3.302415 4.078475 33 H 3.339796 3.898901 7.421390 2.560745 2.075089 34 H 3.322143 2.307348 6.397364 3.349851 2.059538 35 H 4.385135 4.997594 6.963329 2.516115 5.191648 36 H 4.794219 3.979487 5.480747 3.095343 5.152743 37 H 3.836516 4.676239 7.098085 3.839074 5.928339 38 H 5.209761 4.580991 6.364576 0.972290 2.492699 39 H 6.446273 4.490477 4.494808 2.323296 3.870459 40 H 6.937741 2.571416 2.606653 5.834596 5.070311 41 H 8.340402 5.191427 2.595570 4.751839 5.414045 42 H 5.801145 3.097571 5.820392 4.844238 2.129021 43 H 2.454609 6.801171 11.090881 6.153131 6.660149 44 H 8.040648 6.154518 6.757738 4.641761 3.128502 45 H 4.447792 8.705715 12.659862 7.039031 8.048900 46 H 4.889541 7.363787 10.092863 3.864605 5.861290 47 H 6.789965 10.845336 14.507983 8.483661 9.690512 48 H 7.106663 9.822313 12.349209 6.127787 7.988244 6 7 8 9 10 6 N 0.000000 7 N 5.121784 0.000000 8 N 6.964941 2.256122 0.000000 9 N 7.608766 10.655411 12.721910 0.000000 10 C 3.195915 2.982548 4.421958 10.311320 0.000000 11 C 2.488347 4.473781 5.861446 10.036097 1.558917 12 C 3.528801 2.427909 3.602809 10.310027 1.548845 13 C 4.646935 3.363326 4.198161 11.761051 1.535929 14 C 3.029335 5.405037 6.924158 10.111838 2.552272 15 C 1.295593 4.928674 6.478723 8.865632 2.544699 16 C 5.504933 4.192106 4.362492 12.865821 2.575323 17 C 5.470282 3.664820 4.528346 12.151149 2.546784 18 C 1.378549 6.013113 7.780632 6.865785 4.402708 19 C 6.837836 5.089862 4.836097 14.165611 3.864745 20 C 6.809658 4.652814 4.986151 13.508525 3.841014 21 C 6.030289 2.199810 1.321420 12.254407 3.531819 22 C 2.312848 6.490456 7.962321 7.771445 4.785401 23 C 7.377145 5.258676 5.110339 14.434654 4.329455 24 C 2.455484 6.715954 8.640963 5.390402 5.502301 25 C 6.431154 1.322214 1.354708 11.759566 4.084251 26 C 3.734866 7.945932 9.785778 4.831994 6.806064 27 C 2.833249 6.435618 8.537233 4.834921 5.525437 28 C 4.871056 8.785949 10.706632 3.509047 7.895122 29 C 4.216247 7.442344 9.574619 3.511966 6.817178 30 C 5.065679 8.563120 10.611981 2.595417 7.902007 31 C 6.467327 9.690437 11.755163 1.159536 9.222241 32 H 3.326911 4.964706 5.975088 10.935299 2.142043 33 H 2.936131 2.715478 4.201364 9.316477 2.161850 34 H 3.957948 3.303872 3.918314 10.946860 2.197092 35 H 2.795691 5.325162 7.103163 9.321170 2.823316 36 H 4.062479 5.509098 6.830699 11.069867 2.769258 37 H 3.273265 6.411135 7.882494 10.185918 3.500098 38 H 3.756138 2.001381 4.092847 9.610858 1.934247 39 H 5.236984 3.572342 4.858634 11.445094 2.706872 40 H 7.574273 5.905845 5.351401 15.008527 4.727035 41 H 7.550148 5.245233 5.600192 13.917830 4.710083 42 H 6.351531 3.227485 2.150391 12.850256 3.920031 43 H 3.354874 7.336303 8.706484 7.738165 5.801583 44 H 7.157083 2.100975 2.148626 11.960572 4.924213 45 H 4.091559 8.405240 10.096631 5.634338 7.117415 46 H 2.458080 5.626134 7.794950 5.655193 4.718193 47 H 5.835735 9.765864 11.626209 3.488178 8.885234 48 H 4.848441 7.527317 9.715639 3.493030 7.128375 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863950 4.489796 17 C 3.555957 3.645980 1.394717 3.616387 4.904883 18 C 3.670941 4.385928 5.882255 4.290351 2.217115 19 C 4.451207 4.387506 2.448527 4.884611 5.827831 20 C 4.733972 4.805460 2.437880 4.682199 6.159807 21 C 4.826382 2.529662 3.451429 6.031447 5.402813 22 C 3.915480 4.530437 6.172734 4.771726 2.436427 23 C 5.072797 5.079145 2.793635 5.204052 6.524028 24 C 4.935869 5.490834 7.009846 5.344608 3.583562 25 C 5.611927 3.472436 4.080330 6.529030 6.168004 26 C 6.158711 6.669433 8.315887 6.586310 4.723242 27 C 5.211504 5.672386 6.991364 5.420277 4.117484 28 C 7.349474 7.778482 9.410132 7.667375 5.971329 29 C 6.572356 6.939296 8.257676 6.687242 5.502448 30 C 7.529362 7.897819 9.386758 7.713475 6.299076 31 C 8.909715 9.219953 10.687355 9.026573 7.716496 32 H 1.094018 2.828866 2.627411 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173567 2.617411 34 H 2.742321 1.089221 2.867183 4.223692 3.050068 35 H 2.163913 4.176489 3.550959 1.090368 2.747184 36 H 2.171227 4.247190 2.714196 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726993 38 H 3.221839 2.417875 2.722723 3.769854 3.749322 39 H 3.734433 3.886459 2.127910 3.601459 4.925731 40 H 5.168284 5.065817 3.424042 5.673249 6.472388 41 H 5.612469 5.716070 3.422344 5.377187 7.015080 42 H 4.980530 2.865937 3.743286 6.268890 5.552624 43 H 4.951117 5.401046 7.171644 5.816140 3.496374 44 H 6.468723 4.455439 4.879423 7.253232 7.020773 45 H 6.341730 6.891280 8.599830 6.866324 4.849559 46 H 4.559787 5.025037 6.126360 4.693644 3.710018 47 H 8.288345 8.705800 10.403386 8.627820 6.867906 48 H 7.036818 7.339109 8.491966 7.036383 6.134488 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621681 6.789943 0.000000 19 C 1.383619 2.782381 7.983387 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487641 4.161118 6.813671 4.212247 4.793787 22 C 6.644310 7.271893 1.367388 7.998519 8.540141 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888411 7.760676 1.475648 9.242644 9.133602 25 C 4.662732 4.193664 7.295957 5.277359 4.855293 26 C 9.112947 9.125327 2.510952 10.478897 10.492745 27 C 8.055382 7.514495 2.481609 9.363015 8.893292 28 C 10.298846 10.110876 3.780988 11.657795 11.491547 29 C 9.372011 8.678039 3.761300 10.661640 10.045529 30 C 10.417448 9.913663 4.270406 11.743404 11.291773 31 C 11.763995 11.131999 5.706261 13.075024 12.499808 32 H 2.754739 3.832048 4.311445 3.978482 4.800754 33 H 4.136266 4.474364 3.591140 5.461128 5.727017 34 H 2.925695 4.169656 4.659759 4.208704 5.169074 35 H 4.587826 3.832103 4.098136 5.611683 4.994791 36 H 3.412844 2.987124 5.353037 4.197503 3.843642 37 H 4.583993 4.616380 4.323899 5.549645 5.573301 38 H 4.000692 2.892920 4.896591 5.052338 4.206137 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864705 8.638620 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383802 4.640790 7.060554 4.035262 5.154156 43 H 7.560147 8.308715 2.211071 8.903832 9.563802 44 H 5.548155 4.734382 8.026694 6.045169 5.287513 45 H 9.254173 9.528921 2.741251 10.620368 10.868864 46 H 7.274264 6.540490 2.666888 8.539878 7.911073 47 H 11.240562 11.147391 4.656992 12.607110 12.525797 48 H 9.695844 8.747319 4.628862 10.931706 10.082727 21 22 23 24 25 21 C 0.000000 22 C 6.862507 0.000000 23 C 4.793714 8.833709 0.000000 24 C 7.811132 2.540007 9.774892 0.000000 25 C 2.087925 7.700485 5.339137 7.992427 0.000000 26 C 8.931680 3.037015 11.082742 1.399785 9.188721 27 C 7.878720 3.763272 9.707775 1.399728 7.698284 28 C 9.957194 4.417221 12.178444 2.421143 10.001332 29 C 9.021310 4.947063 10.936419 2.420534 8.646545 30 C 9.999402 5.212812 12.114622 2.794988 9.757071 31 C 11.228714 6.624933 13.385362 4.230868 10.833697 32 H 4.830910 4.224759 4.834275 5.692924 5.969449 33 H 3.244511 3.825856 6.113913 4.578333 3.881779 34 H 2.647960 4.482023 5.158035 5.913661 4.134852 35 H 6.334693 4.872571 5.753848 4.900599 6.506166 36 H 6.022779 5.793857 4.352262 6.403397 6.492633 37 H 6.910360 4.664207 5.962952 5.391220 7.550670 38 H 3.711066 5.643530 5.102305 5.563292 3.195959 39 H 4.619205 7.250476 3.371472 7.377847 4.220343 40 H 4.692909 8.503455 2.160548 9.962294 5.997877 41 H 5.606977 9.411281 2.142773 9.805368 5.342060 42 H 1.080417 6.904665 4.870589 8.178482 3.147411 43 H 7.598933 1.079762 9.802715 2.944432 8.502135 44 H 3.131663 8.541830 5.902470 8.587337 1.080221 45 H 9.148778 2.750429 11.338870 2.161118 9.630584 46 H 7.193302 4.020102 8.789898 2.144556 6.896473 47 H 10.856456 5.083092 13.175902 3.404638 10.961723 48 H 9.290562 5.885374 11.076341 3.404058 8.677575 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807954 6.138679 8.075134 7.516946 8.387215 33 H 5.718876 4.781593 6.787702 6.016327 6.916890 34 H 6.978582 6.316640 8.182708 7.624131 8.468760 35 H 6.199227 4.730723 7.145890 5.910444 7.024138 36 H 7.666243 6.397478 8.729707 7.633967 8.718064 37 H 6.498502 5.637301 7.608776 6.883721 7.779360 38 H 6.920273 5.144968 7.755570 6.215999 7.451758 39 H 8.770520 6.954153 9.648409 8.025146 9.319312 40 H 11.140752 10.190185 12.368398 11.516007 12.542539 41 H 11.187056 9.438278 12.113410 10.512167 11.808689 42 H 9.231421 8.412679 10.340129 9.613896 10.515486 43 H 2.935197 4.300468 4.264967 5.302310 5.289524 44 H 9.786365 8.143301 10.491161 8.971717 10.120247 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229693 3.324491 0.000000 34 H 9.832220 2.600318 1.779572 0.000000 35 H 8.272795 3.058827 4.255707 4.717502 0.000000 36 H 10.003956 2.497818 4.736509 4.539457 1.776682 37 H 9.097656 2.479704 4.891959 4.857301 1.774825 38 H 8.616259 4.034446 2.553442 3.474544 3.463088 39 H 10.468844 4.281066 4.507420 4.623641 3.497837 40 H 13.900807 4.514713 6.141009 4.682633 6.493144 41 H 12.953332 5.773574 6.576044 6.170923 5.545563 42 H 11.793672 4.750617 3.640971 2.545057 6.731803 43 H 6.630667 5.161703 4.657662 5.256106 5.930987 44 H 11.100945 6.907146 4.770755 5.186337 7.115281 45 H 4.585071 6.837359 5.980183 7.034245 6.637925 46 H 4.601957 5.569618 4.236425 5.782387 3.917482 47 H 2.672986 8.953385 7.704750 9.042228 8.149784 48 H 2.675109 8.045883 6.466907 8.128920 6.150984 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805639 0.000000 39 H 3.106209 4.656183 2.418285 0.000000 40 H 5.015897 6.213989 6.027255 4.947688 0.000000 41 H 4.496405 6.265187 4.757439 2.498574 4.295687 42 H 6.249201 7.040895 4.525797 5.268866 4.283316 43 H 6.834157 5.632771 6.630889 8.308574 9.340943 44 H 7.179361 8.307597 3.721484 4.599633 6.795818 45 H 7.954305 6.668939 7.476474 9.284419 11.194587 46 H 5.593621 5.068851 4.187035 5.924864 9.419177 47 H 9.702671 8.500453 8.802336 10.710313 13.280691 48 H 7.897341 7.325033 6.270105 7.989279 11.843299 41 42 43 44 45 41 H 0.000000 42 H 6.057143 0.000000 43 H 10.454127 7.573268 0.000000 44 H 5.576997 4.162660 9.346207 0.000000 45 H 11.632312 9.326126 2.300813 10.309608 0.000000 46 H 8.412646 7.795443 4.762591 7.312888 4.292190 47 H 13.167651 11.193224 4.724833 11.460975 2.458080 48 H 10.446753 9.977019 6.318495 8.879601 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832794 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0788305251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0366469727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2234 2107. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000057 -0.000001519 -0.000001014 2 9 0.000000010 -0.000000984 -0.000000451 3 9 -0.000000031 0.000000746 -0.000000382 4 8 0.000000090 0.000000652 0.000000225 5 7 -0.000000200 -0.000000329 0.000001180 6 7 -0.000000172 -0.000000206 -0.000000496 7 7 0.000000262 0.000000317 0.000001531 8 7 0.000000235 -0.000000364 0.000002249 9 7 -0.000000103 0.000000882 0.000000551 10 6 -0.000000065 0.000000070 -0.000000055 11 6 0.000000043 -0.000000112 -0.000000820 12 6 0.000000130 -0.000000571 0.000000477 13 6 -0.000000049 0.000000212 -0.000000131 14 6 -0.000000000 0.000000478 -0.000001312 15 6 0.000000061 -0.000000432 -0.000000716 16 6 -0.000000001 -0.000000317 -0.000000321 17 6 0.000000020 0.000000973 -0.000000012 18 6 -0.000000015 -0.000000652 -0.000000566 19 6 0.000000035 -0.000000124 -0.000000399 20 6 -0.000000084 0.000001105 -0.000000139 21 6 -0.000000105 -0.000000692 0.000001433 22 6 -0.000000014 -0.000001259 -0.000000580 23 6 0.000000003 0.000000576 -0.000000290 24 6 0.000000082 -0.000000320 -0.000000298 25 6 -0.000000264 -0.000000005 0.000002038 26 6 0.000000127 -0.000000595 -0.000000398 27 6 0.000000023 0.000000448 -0.000000129 28 6 -0.000000068 -0.000000362 -0.000000266 29 6 0.000000070 0.000000711 0.000000263 30 6 -0.000000030 0.000000334 0.000000122 31 6 0.000000038 0.000000669 0.000000307 32 1 0.000000035 -0.000000592 -0.000001014 33 1 0.000000030 -0.000000615 0.000000674 34 1 -0.000000021 -0.000001040 0.000000270 35 1 -0.000000015 0.000000893 -0.000001129 36 1 -0.000000002 0.000000720 -0.000001413 37 1 -0.000000011 0.000000302 -0.000001895 38 1 -0.000000074 0.000000752 0.000000707 39 1 -0.000000029 0.000001391 0.000000083 40 1 0.000000017 -0.000000565 -0.000000556 41 1 -0.000000040 0.000001688 -0.000000057 42 1 0.000000021 -0.000001219 0.000001232 43 1 0.000000072 -0.000001767 -0.000000665 44 1 0.000000003 0.000000640 0.000002504 45 1 0.000000023 -0.000001241 -0.000000590 46 1 -0.000000051 0.000000731 0.000000053 47 1 -0.000000000 -0.000000687 -0.000000255 48 1 -0.000000043 0.000001282 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002504 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000035 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -4.09D-11 DEPred=-5.54D-11 R= 7.39D-01 Trust test= 7.39D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17638 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.03368031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50865521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 0.00000 -0.00000 -0.00000 2.44832 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02638 D103 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D104 -3.11709 0.00000 0.00000 -0.00000 -0.00000 -3.11709 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D106 -0.00903 0.00000 0.00000 0.00000 0.00000 -0.00903 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 0.00000 0.00000 0.00000 0.00000 3.13440 D109 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12247 D112 -0.01229 -0.00000 0.00000 0.00000 0.00000 -0.01229 D113 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-1.198346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749461 -1.719735 2.594768 2 9 0 -3.548501 -0.954814 1.778539 3 9 0 -6.994538 -0.945068 -1.382977 4 8 0 -0.814692 0.222562 -1.278038 5 7 0 -2.097931 2.014389 0.698553 6 7 0 1.549805 -1.063093 0.252820 7 7 0 -1.832661 2.723062 -0.422949 8 7 0 -3.638103 3.568457 0.633352 9 7 0 8.612131 1.019750 -1.665158 10 6 0 -1.509661 -0.228796 -0.144030 11 6 0 -0.881549 -1.592059 0.276936 12 6 0 -1.347322 0.810984 0.992378 13 6 0 -2.997373 -0.431843 -0.467391 14 6 0 -0.813240 -2.562925 -0.906221 15 6 0 0.483068 -1.423746 0.893571 16 6 0 -3.942579 -0.781191 0.494767 17 6 0 -3.470309 -0.266439 -1.769008 18 6 0 2.649738 -0.992367 1.080795 19 6 0 -5.287167 -0.959076 0.221198 20 6 0 -4.810823 -0.435697 -2.096699 21 6 0 -3.181631 2.524979 1.303379 22 6 0 2.404309 -1.311110 2.387668 23 6 0 -5.698480 -0.778906 -1.090261 24 6 0 3.943152 -0.575761 0.505419 25 6 0 -2.782827 3.642500 -0.414624 26 6 0 5.141586 -0.714041 1.215370 27 6 0 3.975141 -0.026157 -0.781496 28 6 0 6.343822 -0.303543 0.662304 29 6 0 5.172776 0.385732 -1.344591 30 6 0 6.363273 0.250412 -0.622592 31 6 0 7.607138 0.675873 -1.200119 32 1 0 -1.539517 -2.010871 1.044105 33 1 0 -0.290310 1.069772 1.080919 34 1 0 -1.705008 0.422734 1.945123 35 1 0 -0.146077 -2.170519 -1.674214 36 1 0 -1.805661 -2.709225 -1.339289 37 1 0 -0.434487 -3.531963 -0.572718 38 1 0 -0.993017 1.173757 -1.371726 39 1 0 -2.753567 -0.004819 -2.537707 40 1 0 -5.985370 -1.226388 1.003879 41 1 0 -5.166840 -0.304966 -3.111205 42 1 0 -3.589766 2.111669 2.214368 43 1 0 3.087514 -1.316066 3.223786 44 1 0 -2.853449 4.391687 -1.189614 45 1 0 5.144389 -1.158042 2.204951 46 1 0 3.046670 0.073462 -1.331413 47 1 0 7.268807 -0.415003 1.216568 48 1 0 5.191274 0.813267 -2.340702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441150 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606269 4.266449 6.290061 0.000000 5 N 5.064283 3.476592 6.088342 2.960449 0.000000 6 N 2.560557 5.322807 8.700320 3.096333 4.793282 7 N 5.959229 4.617080 6.404827 2.831949 1.352905 8 N 7.145827 4.666847 5.975211 4.777036 2.188951 9 N 9.352718 12.792144 15.732395 9.468388 11.012805 10 C 3.850655 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367302 2.390661 3.829337 12 C 3.656323 2.929382 6.373152 2.405145 1.448424 13 C 5.007420 2.370958 4.132677 2.418572 2.855253 14 C 3.925548 4.156393 6.407277 2.810193 5.017722 15 C 1.747183 4.154109 7.831117 3.018343 4.303529 16 C 5.225524 1.354072 3.587092 3.732832 3.355521 17 C 6.241880 3.614563 3.609674 2.744536 3.629664 18 C 2.536184 6.237502 9.954118 4.363762 5.632678 19 C 6.530950 2.334156 2.342795 4.862819 4.386410 20 C 7.387514 4.108576 2.353183 4.131897 4.601754 21 C 5.927796 3.531194 5.813432 4.191329 1.341984 22 C 1.717087 5.994492 10.133611 5.113855 5.846556 23 C 7.486023 3.589340 1.339051 4.988946 4.895540 24 C 3.984183 7.608507 11.105651 5.143453 6.575778 25 C 7.091337 5.150875 6.302539 4.039185 2.087819 26 C 4.712210 8.711645 12.413311 6.524688 7.753840 27 C 4.967130 8.001336 11.024520 4.821921 6.575453 28 C 6.085795 9.976382 13.509500 7.435458 8.754275 29 C 6.286276 9.360112 12.239936 5.990061 7.725940 30 C 6.763710 10.269434 13.432738 7.207882 8.743513 31 C 8.195599 11.661039 14.692509 8.434381 9.979226 32 H 2.780061 2.385512 6.064974 3.302415 4.078475 33 H 3.339793 3.898901 7.421390 2.560745 2.075090 34 H 3.322142 2.307349 6.397364 3.349851 2.059538 35 H 4.385134 4.997593 6.963330 2.516116 5.191649 36 H 4.794220 3.979485 5.480748 3.095343 5.152743 37 H 3.836518 4.676237 7.098085 3.839074 5.928339 38 H 5.209760 4.580991 6.364574 0.972290 2.492700 39 H 6.446274 4.490477 4.494808 2.323297 3.870458 40 H 6.937743 2.571416 2.606653 5.834596 5.070310 41 H 8.340403 5.191427 2.595570 4.751839 5.414043 42 H 5.801142 3.097574 5.820395 4.844240 2.129021 43 H 2.454609 6.801172 11.090882 6.153129 6.660148 44 H 8.040646 6.154518 6.757733 4.641762 3.128502 45 H 4.447792 8.705715 12.659863 7.039029 8.048898 46 H 4.889542 7.363792 10.092864 3.864608 5.861303 47 H 6.789965 10.845338 14.507984 8.483660 9.690514 48 H 7.106664 9.822318 12.349210 6.127790 7.988259 6 7 8 9 10 6 N 0.000000 7 N 5.121787 0.000000 8 N 6.964945 2.256122 0.000000 9 N 7.608766 10.655423 12.721922 0.000000 10 C 3.195916 2.982547 4.421959 10.311323 0.000000 11 C 2.488347 4.473781 5.861446 10.036097 1.558917 12 C 3.528804 2.427909 3.602809 10.310034 1.548845 13 C 4.646936 3.363324 4.198162 11.761053 1.535929 14 C 3.029333 5.405037 6.924159 10.111834 2.552272 15 C 1.295593 4.928675 6.478723 8.865632 2.544699 16 C 5.504934 4.192105 4.362494 12.865824 2.575323 17 C 5.470283 3.664817 4.528346 12.151149 2.546784 18 C 1.378549 6.013115 7.780634 6.865786 4.402708 19 C 6.837837 5.089860 4.836098 14.165613 3.864745 20 C 6.809659 4.652810 4.986151 13.508525 3.841014 21 C 6.030292 2.199810 1.321419 12.254418 3.531820 22 C 2.312848 6.490456 7.962320 7.771446 4.785401 23 C 7.377146 5.258673 5.110339 14.434655 4.329455 24 C 2.455485 6.715959 8.640968 5.390402 5.502303 25 C 6.431157 1.322215 1.354708 11.759580 4.084251 26 C 3.734867 7.945935 9.785779 4.831993 6.806065 27 C 2.833249 6.435629 8.537244 4.834921 5.525440 28 C 4.871056 8.785954 10.706636 3.509047 7.895123 29 C 4.216246 7.442357 9.574633 3.511966 6.817181 30 C 5.065680 8.563129 10.611990 2.595417 7.902009 31 C 6.467327 9.690448 11.755174 1.159536 9.222244 32 H 3.326910 4.964705 5.975089 10.935298 2.142043 33 H 2.936135 2.715479 4.201364 9.316486 2.161850 34 H 3.957951 3.303872 3.918313 10.946868 2.197092 35 H 2.795688 5.325163 7.103165 9.321165 2.823316 36 H 4.062477 5.509097 6.830699 11.069862 2.769258 37 H 3.273263 6.411135 7.882495 10.185913 3.500098 38 H 3.756140 2.001381 4.092848 9.610863 1.934247 39 H 5.236984 3.572339 4.858634 11.445094 2.706872 40 H 7.574274 5.905843 5.351401 15.008529 4.727035 41 H 7.550149 5.245228 5.600192 13.917829 4.710083 42 H 6.351533 3.227485 2.150391 12.850265 3.920032 43 H 3.354874 7.336303 8.706483 7.738166 5.801582 44 H 7.157086 2.100975 2.148626 11.960587 4.924213 45 H 4.091560 8.405240 10.096628 5.634338 7.117415 46 H 2.458079 5.626149 7.794965 5.655193 4.718197 47 H 5.835735 9.765868 11.626211 3.488178 8.885235 48 H 4.848441 7.527334 9.715656 3.493030 7.128380 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506900 2.890348 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863949 4.489797 17 C 3.555958 3.645979 1.394717 3.616388 4.904883 18 C 3.670941 4.385931 5.882256 4.290350 2.217115 19 C 4.451207 4.387506 2.448527 4.884611 5.827831 20 C 4.733973 4.805459 2.437880 4.682200 6.159808 21 C 4.826382 2.529662 3.451430 6.031448 5.402813 22 C 3.915480 4.530437 6.172734 4.771726 2.436427 23 C 5.072797 5.079145 2.793636 5.204053 6.524029 24 C 4.935869 5.490838 7.009847 5.344606 3.583562 25 C 5.611927 3.472436 4.080329 6.529030 6.168005 26 C 6.158712 6.669435 8.315887 6.586310 4.723243 27 C 5.211504 5.672394 6.991366 5.420272 4.117484 28 C 7.349474 7.778485 9.410133 7.667374 5.971330 29 C 6.572356 6.939305 8.257678 6.687237 5.502449 30 C 7.529362 7.897826 9.386759 7.713472 6.299076 31 C 8.909715 9.219960 10.687357 9.026570 7.716496 32 H 1.094018 2.828866 2.627412 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173568 2.617412 34 H 2.742321 1.089221 2.867182 4.223691 3.050070 35 H 2.163913 4.176490 3.550959 1.090368 2.747183 36 H 2.171227 4.247189 2.714195 1.092635 3.446216 37 H 2.164487 4.705739 4.023708 1.092572 2.726993 38 H 3.221839 2.417875 2.722722 3.769854 3.749322 39 H 3.734434 3.886458 2.127910 3.601461 4.925731 40 H 5.168284 5.065817 3.424042 5.673248 6.472389 41 H 5.612470 5.716069 3.422344 5.377189 7.015081 42 H 4.980531 2.865937 3.743289 6.268891 5.552625 43 H 4.951117 5.401046 7.171645 5.816141 3.496374 44 H 6.468723 4.455439 4.879422 7.253233 7.020774 45 H 6.341730 6.891279 8.599830 6.866326 4.849560 46 H 4.559786 5.025048 6.126363 4.693637 3.710018 47 H 8.288345 8.705802 10.403386 8.627820 6.867906 48 H 7.036818 7.339119 8.491969 7.036377 6.134488 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621682 6.789943 0.000000 19 C 1.383619 2.782380 7.983388 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487643 4.161119 6.813673 4.212248 4.793787 22 C 6.644311 7.271893 1.367388 7.998520 8.540141 23 C 2.365483 2.384967 8.628546 1.386205 1.385151 24 C 7.888413 7.760676 1.475648 9.242645 9.133603 25 C 4.662731 4.193661 7.295960 5.277357 4.855290 26 C 9.112949 9.125327 2.510953 10.478898 10.492746 27 C 8.055385 7.514496 2.481610 9.363017 8.893292 28 C 10.298848 10.110877 3.780988 11.657796 11.491548 29 C 9.372014 8.678040 3.761300 10.661642 10.045529 30 C 10.417451 9.913664 4.270406 11.743406 11.291773 31 C 11.763998 11.132000 5.706261 13.075026 12.499808 32 H 2.754740 3.832050 4.311445 3.978483 4.800756 33 H 4.136267 4.474364 3.591143 5.461128 5.727017 34 H 2.925695 4.169655 4.659762 4.208703 5.169073 35 H 4.587825 3.832105 4.098134 5.611683 4.994793 36 H 3.412843 2.987125 5.353036 4.197502 3.843643 37 H 4.583992 4.616381 4.323898 5.549645 5.573302 38 H 4.000691 2.892918 4.896592 5.052337 4.206135 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638621 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383805 4.640792 7.060555 4.035266 5.154158 43 H 7.560148 8.308715 2.211072 8.903834 9.563803 44 H 5.548153 4.734379 8.026697 6.045166 5.287509 45 H 9.254174 9.528921 2.741251 10.620369 10.868865 46 H 7.274267 6.540492 2.666888 8.539881 7.911074 47 H 11.240563 11.147391 4.656992 12.607111 12.525798 48 H 9.695847 8.747321 4.628862 10.931709 10.082727 21 22 23 24 25 21 C 0.000000 22 C 6.862506 0.000000 23 C 4.793714 8.833710 0.000000 24 C 7.811137 2.540007 9.774893 0.000000 25 C 2.087925 7.700485 5.339134 7.992433 0.000000 26 C 8.931682 3.037015 11.082743 1.399785 9.188724 27 C 7.878730 3.763273 9.707776 1.399728 7.698297 28 C 9.957197 4.417221 12.178444 2.421143 10.001337 29 C 9.021322 4.947064 10.936420 2.420534 8.646560 30 C 9.999410 5.212812 12.114623 2.794988 9.757082 31 C 11.228724 6.624934 13.385363 4.230868 10.833709 32 H 4.830911 4.224760 4.834277 5.692924 5.969448 33 H 3.244511 3.825855 6.113913 4.578338 3.881780 34 H 2.647959 4.482024 5.158035 5.913666 4.134851 35 H 6.334694 4.872570 5.753848 4.900596 6.506167 36 H 6.022780 5.793857 4.352263 6.403395 6.492632 37 H 6.910361 4.664208 5.962952 5.391218 7.550670 38 H 3.711067 5.643530 5.102303 5.563294 3.195959 39 H 4.619205 7.250476 3.371472 7.377848 4.220341 40 H 4.692910 8.503456 2.160548 9.962295 5.997875 41 H 5.606977 9.411282 2.142773 9.805368 5.342055 42 H 1.080417 6.904664 4.870592 8.178486 3.147411 43 H 7.598932 1.079762 9.802716 2.944433 8.502135 44 H 3.131663 8.541830 5.902466 8.587343 1.080221 45 H 9.148775 2.750428 11.338871 2.161118 9.630583 46 H 7.193316 4.020103 8.789899 2.144556 6.896489 47 H 10.856458 5.083091 13.175903 3.404637 10.961726 48 H 9.290577 5.885375 11.076343 3.404058 8.677593 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807955 6.138679 8.075134 7.516945 8.387215 33 H 5.718878 4.781603 6.787706 6.016338 6.916897 34 H 6.978585 6.316649 8.182712 7.624140 8.468767 35 H 6.199226 4.730716 7.145888 5.910438 7.024133 36 H 7.666243 6.397473 8.729706 7.633962 8.718061 37 H 6.498503 5.637295 7.608775 6.883715 7.779357 38 H 6.920274 5.144974 7.755572 6.216005 7.451763 39 H 8.770520 6.954154 9.648409 8.025146 9.319312 40 H 11.140754 10.190187 12.368400 11.516010 12.542541 41 H 11.187057 9.438278 12.113410 10.512166 11.808689 42 H 9.231421 8.412688 10.340132 9.613906 10.515493 43 H 2.935197 4.300469 4.264967 5.302312 5.289525 44 H 9.786368 8.143314 10.491167 8.971733 10.120259 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229702 3.324491 0.000000 34 H 9.832227 2.600318 1.779572 0.000000 35 H 8.272790 3.058827 4.255708 4.717503 0.000000 36 H 10.003952 2.497819 4.736509 4.539456 1.776682 37 H 9.097651 2.479704 4.891960 4.857301 1.774825 38 H 8.616264 4.034446 2.553443 3.474544 3.463089 39 H 10.468844 4.281068 4.507420 4.623640 3.497840 40 H 13.900809 4.514714 6.141009 4.682633 6.493144 41 H 12.953332 5.773576 6.576043 6.170923 5.545565 42 H 11.793681 4.750618 3.640970 2.545056 6.731805 43 H 6.630668 5.161703 4.657661 5.256107 5.930987 44 H 11.100959 6.907146 4.770756 5.186336 7.115283 45 H 4.585071 6.837360 5.980181 7.034245 6.637926 46 H 4.601957 5.569618 4.236438 5.782397 3.917473 47 H 2.672986 8.953385 7.704752 9.042231 8.149783 48 H 2.675109 8.045883 6.466920 8.128931 6.150976 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805639 0.000000 39 H 3.106211 4.656185 2.418283 0.000000 40 H 5.015896 6.213988 6.027253 4.947688 0.000000 41 H 4.496406 6.265189 4.757437 2.498574 4.295687 42 H 6.249202 7.040896 4.525798 5.268868 4.283319 43 H 6.834157 5.632773 6.630888 8.308574 9.340945 44 H 7.179360 8.307597 3.721485 4.599630 6.795815 45 H 7.954307 6.668943 7.476474 9.284420 11.194588 46 H 5.593614 5.068842 4.187044 5.924865 9.419180 47 H 9.702671 8.500454 8.802338 10.710313 13.280692 48 H 7.897334 7.325024 6.270114 7.989279 11.843302 41 42 43 44 45 41 H 0.000000 42 H 6.057145 0.000000 43 H 10.454128 7.573266 0.000000 44 H 5.576991 4.162660 9.346207 0.000000 45 H 11.632313 9.326123 2.300811 10.309607 0.000000 46 H 8.412645 7.795455 4.762593 7.312905 4.292191 47 H 13.167651 11.193224 4.724833 11.460979 2.458080 48 H 10.446753 9.977033 6.318496 8.879621 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832795 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0786467076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0364631606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3030 1919. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2903 1143. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 -0.000001439 -0.000000935 2 9 0.000000020 -0.000000975 -0.000000414 3 9 -0.000000018 0.000000742 -0.000000367 4 8 -0.000000024 0.000000646 0.000000168 5 7 -0.000000032 -0.000000415 0.000001242 6 7 -0.000000050 -0.000000096 -0.000000529 7 7 0.000000030 0.000000263 0.000001550 8 7 0.000000089 -0.000000402 0.000002081 9 7 -0.000000028 0.000000934 0.000000522 10 6 -0.000000002 0.000000060 -0.000000023 11 6 0.000000032 -0.000000134 -0.000000808 12 6 0.000000017 -0.000000581 0.000000547 13 6 -0.000000003 0.000000240 -0.000000181 14 6 -0.000000004 0.000000485 -0.000001344 15 6 0.000000035 -0.000000523 -0.000000712 16 6 0.000000008 -0.000000279 -0.000000304 17 6 -0.000000006 0.000000934 -0.000000042 18 6 0.000000025 -0.000000657 -0.000000551 19 6 -0.000000006 -0.000000125 -0.000000407 20 6 -0.000000022 0.000001121 -0.000000126 21 6 -0.000000034 -0.000000704 0.000001453 22 6 0.000000015 -0.000001328 -0.000000643 23 6 -0.000000007 0.000000576 -0.000000304 24 6 0.000000028 -0.000000298 -0.000000310 25 6 -0.000000068 0.000000194 0.000002081 26 6 0.000000101 -0.000000717 -0.000000405 27 6 0.000000009 0.000000493 -0.000000063 28 6 -0.000000008 -0.000000355 -0.000000305 29 6 0.000000089 0.000000755 0.000000290 30 6 0.000000036 0.000000371 0.000000082 31 6 -0.000000163 0.000000590 0.000000399 32 1 0.000000015 -0.000000585 -0.000001019 33 1 0.000000020 -0.000000607 0.000000648 34 1 0.000000019 -0.000001072 0.000000294 35 1 -0.000000025 0.000000897 -0.000001129 36 1 -0.000000018 0.000000719 -0.000001410 37 1 -0.000000005 0.000000297 -0.000001879 38 1 -0.000000026 0.000000760 0.000000698 39 1 -0.000000025 0.000001371 0.000000085 40 1 0.000000011 -0.000000565 -0.000000541 41 1 -0.000000037 0.000001681 -0.000000052 42 1 0.000000029 -0.000001227 0.000001238 43 1 0.000000050 -0.000001773 -0.000000701 44 1 -0.000000012 0.000000643 0.000002491 45 1 0.000000021 -0.000001239 -0.000000639 46 1 -0.000000035 0.000000729 0.000000066 47 1 -0.000000005 -0.000000689 -0.000000256 48 1 -0.000000051 0.000001286 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000703 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 0.000000045 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 9.09D-12 DEPred=-1.20D-12 R=-7.59D+00 Trust test=-7.59D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17638 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.47058377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50865522D-03 Skip linear search -- no minimum in search direction. 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 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44832 -0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 -0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20904 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 0.00000 0.00000 -0.00000 -0.00000 2.14066 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24924 -0.00000 0.00000 -0.00000 -0.00000 2.24924 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82730 -0.00000 0.00000 0.00001 0.00001 -2.82729 D6 -0.74197 0.00000 0.00000 0.00001 0.00001 -0.74197 D7 1.37386 0.00000 0.00000 0.00001 0.00001 1.37386 D8 3.03543 -0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 -0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 -0.00000 0.00000 -0.00000 -0.00000 -1.03352 D11 1.04953 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0.02639 D103 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13141 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00903 -0.00000 0.00000 -0.00000 -0.00000 -0.00903 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D108 3.13440 0.00000 0.00000 -0.00000 -0.00000 3.13440 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D110 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01229 -0.00000 0.00000 -0.00000 -0.00000 -0.01229 D113 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.050734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719777 2.594763 2 9 0 -3.548495 -0.954784 1.778552 3 9 0 -6.994548 -0.945050 -1.382945 4 8 0 -0.814693 0.222530 -1.278055 5 7 0 -2.097901 2.014389 0.698527 6 7 0 1.549798 -1.063104 0.252820 7 7 0 -1.832627 2.723049 -0.422982 8 7 0 -3.638057 3.568472 0.633316 9 7 0 8.612104 1.019836 -1.665126 10 6 0 -1.509658 -0.228811 -0.144038 11 6 0 -0.881556 -1.592076 0.276937 12 6 0 -1.347304 0.810978 0.992359 13 6 0 -2.997374 -0.431848 -0.467388 14 6 0 -0.813256 -2.562950 -0.906213 15 6 0 0.483063 -1.423767 0.893570 16 6 0 -3.942578 -0.781174 0.494781 17 6 0 -3.470315 -0.266459 -1.769005 18 6 0 2.649732 -0.992388 1.080794 19 6 0 -5.287169 -0.959051 0.221221 20 6 0 -4.810832 -0.435709 -2.096685 21 6 0 -3.181595 2.524995 1.303350 22 6 0 2.404308 -1.311149 2.387663 23 6 0 -5.698488 -0.778895 -1.090238 24 6 0 3.943142 -0.575764 0.505422 25 6 0 -2.782782 3.642498 -0.414662 26 6 0 5.141583 -0.714081 1.215355 27 6 0 3.975121 -0.026104 -0.781470 28 6 0 6.343815 -0.303561 0.662296 29 6 0 5.172751 0.385807 -1.344558 30 6 0 6.363254 0.250452 -0.622575 31 6 0 7.607115 0.675937 -1.200094 32 1 0 -1.539527 -2.010877 1.044110 33 1 0 -0.290288 1.069757 1.080892 34 1 0 -1.704987 0.422740 1.945110 35 1 0 -0.146089 -2.170555 -1.674209 36 1 0 -1.805678 -2.709245 -1.339280 37 1 0 -0.434510 -3.531989 -0.572703 38 1 0 -0.993006 1.173726 -1.371749 39 1 0 -2.753575 -0.004857 -2.537711 40 1 0 -5.985371 -1.226345 1.003910 41 1 0 -5.166854 -0.304990 -3.111192 42 1 0 -3.589732 2.111696 2.214344 43 1 0 3.087515 -1.316112 3.223778 44 1 0 -2.853398 4.391679 -1.189658 45 1 0 5.144393 -1.158129 2.204915 46 1 0 3.046644 0.073541 -1.331373 47 1 0 7.268804 -0.415049 1.216546 48 1 0 5.191241 0.813386 -2.340649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441152 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606284 4.266449 6.290060 0.000000 5 N 5.064304 3.476588 6.088346 2.960449 0.000000 6 N 2.560557 5.322798 8.700317 3.096329 4.793258 7 N 5.959250 4.617078 6.404835 2.831949 1.352905 8 N 7.145850 4.666844 5.975217 4.777034 2.188952 9 N 9.352716 12.792115 15.732387 9.468370 11.012729 10 C 3.850666 2.894865 5.668501 1.404521 2.467365 11 C 2.837047 3.126268 6.367301 2.390662 3.829337 12 C 3.656342 2.929379 6.373153 2.405146 1.448424 13 C 5.007424 2.370958 4.132677 2.418572 2.855255 14 C 3.925538 4.156404 6.407281 2.810189 5.017722 15 C 1.747183 4.154106 7.831115 3.018347 4.303526 16 C 5.225526 1.354072 3.587092 3.732831 3.355521 17 C 6.241884 3.614563 3.609674 2.744534 3.629669 18 C 2.536184 6.237492 9.954115 4.363764 5.632660 19 C 6.530949 2.334156 2.342795 4.862818 4.386410 20 C 7.387515 4.108576 2.353183 4.131896 4.601759 21 C 5.927818 3.531189 5.813434 4.191327 1.341984 22 C 1.717087 5.994487 10.133608 5.113866 5.846561 23 C 7.486022 3.589340 1.339051 4.988945 4.895543 24 C 3.984183 7.608491 11.105646 5.143448 6.575742 25 C 7.091359 5.150875 6.302551 4.039184 2.087820 26 C 4.712211 8.711635 12.413307 6.524689 7.753824 27 C 4.967128 8.001309 11.024512 4.821902 6.575378 28 C 6.085795 9.976368 13.509495 7.435454 8.754243 29 C 6.286273 9.360082 12.239928 5.990040 7.725856 30 C 6.763708 10.269410 13.432731 7.207868 8.743451 31 C 8.195597 11.661012 14.692501 8.434365 9.979155 32 H 2.780059 2.385517 6.064968 3.302414 4.078477 33 H 3.339818 3.898898 7.421391 2.560747 2.075089 34 H 3.322159 2.307344 6.397363 3.349851 2.059538 35 H 4.385126 4.997602 6.963339 2.516113 5.191647 36 H 4.794212 3.979500 5.480755 3.095335 5.152744 37 H 3.836501 4.676247 7.098087 3.839072 5.928339 38 H 5.209776 4.580990 6.364578 0.972290 2.492698 39 H 6.446278 4.490477 4.494809 2.323295 3.870465 40 H 6.937740 2.571416 2.606653 5.834596 5.070310 41 H 8.340403 5.191427 2.595570 4.751838 5.414050 42 H 5.801163 3.097566 5.820391 4.844238 2.129021 43 H 2.454609 6.801167 11.090879 6.153142 6.660156 44 H 8.040667 6.154519 6.757749 4.641760 3.128502 45 H 4.447793 8.705713 12.659860 7.039035 8.048907 46 H 4.889538 7.363759 10.092855 3.864578 5.861205 47 H 6.789966 10.845327 14.507980 8.483659 9.690494 48 H 7.106660 9.822282 12.349201 6.127762 7.988153 6 7 8 9 10 6 N 0.000000 7 N 5.121763 0.000000 8 N 6.964921 2.256122 0.000000 9 N 7.608766 10.655339 12.721825 0.000000 10 C 3.195906 2.982548 4.421959 10.311300 0.000000 11 C 2.488347 4.473782 5.861447 10.036098 1.558917 12 C 3.528782 2.427909 3.602810 10.309978 1.548845 13 C 4.646930 3.363329 4.198164 11.761035 1.535929 14 C 3.029342 5.405036 6.924160 10.111859 2.552272 15 C 1.295593 4.928672 6.478721 8.865631 2.544698 16 C 5.504927 4.192107 4.362493 12.865802 2.575324 17 C 5.470280 3.664827 4.528353 12.151140 2.546784 18 C 1.378549 6.013098 7.780615 6.865784 4.402703 19 C 6.837832 5.089864 4.836099 14.165595 3.864745 20 C 6.809656 4.652821 4.986159 13.508519 3.841014 21 C 6.030269 2.199810 1.321420 12.254333 3.531820 22 C 2.312848 6.490462 7.962325 7.771443 4.785405 23 C 7.377142 5.258681 5.110344 14.434645 4.329455 24 C 2.455484 6.715922 8.640928 5.390401 5.502291 25 C 6.431133 1.322214 1.354708 11.759483 4.084252 26 C 3.734864 7.945918 9.785761 4.831993 6.806060 27 C 2.833252 6.435549 8.537159 4.834920 5.525415 28 C 4.871055 8.785920 10.706599 3.509046 7.895113 29 C 4.216248 7.442266 9.574533 3.511966 6.817155 30 C 5.065679 8.563062 10.611915 2.595417 7.901990 31 C 6.467326 9.690371 11.755086 1.159536 9.222222 32 H 3.326912 4.964707 5.975091 10.935300 2.142043 33 H 2.936106 2.715477 4.201364 9.316421 2.161850 34 H 3.957929 3.303873 3.918316 10.946812 2.197092 35 H 2.795697 5.325161 7.103165 9.321192 2.823316 36 H 4.062484 5.509096 6.830701 11.069887 2.769257 37 H 3.273280 6.411135 7.882496 10.185957 3.500098 38 H 3.756127 2.001380 4.092846 9.610821 1.934247 39 H 5.236981 3.572352 4.858642 11.445089 2.706872 40 H 7.574269 5.905846 5.351401 15.008509 4.727035 41 H 7.550147 5.245242 5.600202 13.917828 4.710083 42 H 6.351512 3.227485 2.150391 12.850185 3.920031 43 H 3.354874 7.336313 8.706491 7.738160 5.801588 44 H 7.157063 2.100975 2.148626 11.960482 4.924215 45 H 4.091555 8.405248 10.096639 5.634338 7.117416 46 H 2.458084 5.626042 7.794855 5.655193 4.718164 47 H 5.835733 9.765846 11.626187 3.488178 8.885228 48 H 4.848444 7.527216 9.715528 3.493030 7.128347 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908091 3.082943 0.000000 15 C 1.506900 2.890344 3.866465 2.493471 0.000000 16 C 3.174094 3.085123 1.393272 3.863957 4.489795 17 C 3.555955 3.645982 1.394717 3.616386 4.904882 18 C 3.670941 4.385914 5.882252 4.290355 2.217114 19 C 4.451208 4.387505 2.448527 4.884619 5.827830 20 C 4.733971 4.805461 2.437880 4.682200 6.159807 21 C 4.826383 2.529662 3.451430 6.031449 5.402810 22 C 3.915480 4.530440 6.172735 4.771723 2.436427 23 C 5.072797 5.079145 2.793635 5.204057 6.524027 24 C 4.935869 5.490808 7.009839 5.344617 3.583561 25 C 5.611928 3.472436 4.080334 6.529031 6.168003 26 C 6.158709 6.669421 8.315883 6.586309 4.723241 27 C 5.211506 5.672334 6.991349 5.420304 4.117485 28 C 7.349473 7.778460 9.410125 7.667380 5.971328 29 C 6.572359 6.939241 8.257659 6.687271 5.502449 30 C 7.529363 7.897778 9.386745 7.713493 6.299075 31 C 8.909715 9.219907 10.687340 9.026593 7.716495 32 H 1.094018 2.828868 2.627409 2.153140 2.111453 33 H 2.842762 1.091827 3.461257 4.173564 2.617408 34 H 2.742321 1.089221 2.867182 4.223692 3.050064 35 H 2.163913 4.176487 3.550965 1.090368 2.747183 36 H 2.171227 4.247189 2.714199 1.092635 3.446216 37 H 2.164487 4.705739 4.023710 1.092572 2.726994 38 H 3.221839 2.417875 2.722725 3.769852 3.749322 39 H 3.734429 3.886462 2.127910 3.601453 4.925730 40 H 5.168286 5.065816 3.424042 5.673258 6.472387 41 H 5.612467 5.716072 3.422344 5.377187 7.015080 42 H 4.980531 2.865938 3.743285 6.268892 5.552621 43 H 4.951117 5.401052 7.171646 5.816136 3.496374 44 H 6.468724 4.455439 4.879428 7.253233 7.020771 45 H 6.341725 6.891285 8.599830 6.866310 4.849555 46 H 4.559791 5.024969 6.126340 4.693684 3.710020 47 H 8.288343 8.705786 10.403381 8.627820 6.867904 48 H 7.036822 7.339040 8.491945 7.036422 6.134490 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621675 6.789942 0.000000 19 C 1.383619 2.782381 7.983382 0.000000 20 C 2.754797 1.390326 8.128117 2.423525 0.000000 21 C 3.487640 4.161123 6.813654 4.212247 4.793791 22 C 6.644309 7.271896 1.367388 7.998516 8.540142 23 C 2.365483 2.384967 8.628542 1.386205 1.385151 24 C 7.888402 7.760672 1.475648 9.242636 9.133600 25 C 4.662734 4.193673 7.295942 5.277363 4.855303 26 C 9.112942 9.125325 2.510952 10.478892 10.492744 27 C 8.055365 7.514487 2.481609 9.363001 8.893286 28 C 10.298838 10.110873 3.780988 11.657787 11.491545 29 C 9.371992 8.678030 3.761300 10.661625 10.045523 30 C 10.417433 9.913657 4.270405 11.743392 11.291768 31 C 11.763978 11.131991 5.706260 13.075010 12.499802 32 H 2.754739 3.832043 4.311445 3.978480 4.800749 33 H 4.136265 4.474367 3.591123 5.461127 5.727019 34 H 2.925693 4.169656 4.659744 4.208702 5.169074 35 H 4.587834 3.832108 4.098138 5.611694 4.994798 36 H 3.412855 2.987120 5.353039 4.197514 3.843642 37 H 4.583999 4.616378 4.323908 5.549651 5.573300 38 H 4.000693 2.892924 4.896586 5.052339 4.206140 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864705 8.638614 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383799 4.640792 7.060537 4.035259 5.154157 43 H 7.560145 8.308718 2.211071 8.903830 9.563804 44 H 5.548158 4.734393 8.026679 6.045174 5.287526 45 H 9.254172 9.528920 2.741250 10.620366 10.868863 46 H 7.274242 6.540480 2.666888 8.539861 7.911066 47 H 11.240555 11.147389 4.656992 12.607104 12.525795 48 H 9.695820 8.747308 4.628861 10.931687 10.082719 21 22 23 24 25 21 C 0.000000 22 C 6.862510 0.000000 23 C 4.793716 8.833708 0.000000 24 C 7.811099 2.540006 9.774887 0.000000 25 C 2.087925 7.700490 5.339145 7.992393 0.000000 26 C 8.931665 3.037017 11.082739 1.399785 9.188705 27 C 7.878652 3.763269 9.707767 1.399728 7.698210 28 C 9.957164 4.417221 12.178439 2.421143 10.001299 29 C 9.021232 4.947060 10.936409 2.420534 8.646459 30 C 9.999343 5.212810 12.114614 2.794987 9.757006 31 C 11.228646 6.624931 13.385353 4.230867 10.833621 32 H 4.830913 4.224759 4.834271 5.692925 5.969451 33 H 3.244512 3.825861 6.113914 4.578301 3.881778 34 H 2.647962 4.482023 5.158034 5.913635 4.134853 35 H 6.334694 4.872567 5.753857 4.900608 6.506166 36 H 6.022782 5.793855 4.352269 6.403404 6.492634 37 H 6.910362 4.664202 5.962955 5.391239 7.550671 38 H 3.711065 5.643538 5.102307 5.563276 3.195958 39 H 4.619211 7.250480 3.371472 7.377846 4.220355 40 H 4.692907 8.503451 2.160549 9.962284 5.997880 41 H 5.606982 9.411283 2.142773 9.805368 5.342072 42 H 1.080417 6.904667 4.870588 8.178450 3.147411 43 H 7.598940 1.079762 9.802714 2.944431 8.502144 44 H 3.131663 8.541835 5.902479 8.587302 1.080221 45 H 9.148787 2.750433 11.338868 2.161118 9.630592 46 H 7.193215 4.020098 8.789887 2.144556 6.896377 47 H 10.856437 5.083093 13.175899 3.404638 10.961702 48 H 9.290463 5.885370 11.076330 3.404058 8.677462 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786374 1.386022 2.423650 0.000000 30 C 2.408483 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722833 2.454351 2.455844 1.435881 32 H 6.807954 6.138681 8.075134 7.516948 8.387216 33 H 5.718862 4.781529 6.787677 6.016261 6.916841 34 H 6.978569 6.316591 8.182686 7.624078 8.468720 35 H 6.199223 4.730753 7.145892 5.910475 7.024155 36 H 7.666242 6.397501 8.729711 7.633993 8.718080 37 H 6.498505 5.637345 7.608789 6.883768 7.779393 38 H 6.920267 5.144930 7.755556 6.215957 7.451728 39 H 8.770520 6.954148 9.648408 8.025140 9.319308 40 H 11.140746 10.190169 12.368389 11.515990 12.542525 41 H 11.187056 9.438277 12.113410 10.512166 11.808688 42 H 9.231406 8.412615 10.340100 9.613822 10.515430 43 H 2.935200 4.300462 4.264967 5.302304 5.289520 44 H 9.786347 8.143224 10.491127 8.971626 10.120179 45 H 1.084627 3.401055 2.132739 3.870827 3.385916 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793696 0.000000 33 H 8.229639 3.324493 0.000000 34 H 9.832175 2.600321 1.779572 0.000000 35 H 8.272815 3.058827 4.255702 4.717501 0.000000 36 H 10.003974 2.497819 4.736506 4.539459 1.776682 37 H 9.097692 2.479703 4.891957 4.857302 1.774826 38 H 8.616225 4.034446 2.553442 3.474543 3.463087 39 H 10.468839 4.281059 4.507423 4.623642 3.497837 40 H 13.900790 4.514713 6.141008 4.682630 6.493155 41 H 12.953331 5.773568 6.576046 6.170924 5.545569 42 H 11.793607 4.750620 3.640972 2.545058 6.731805 43 H 6.630663 5.161703 4.657671 5.256109 5.930982 44 H 11.100864 6.907149 4.770754 5.186338 7.115282 45 H 4.585071 6.837356 5.980190 7.034249 6.637907 46 H 4.601957 5.569621 4.236341 5.782325 3.917531 47 H 2.672986 8.953385 7.704734 9.042214 8.149780 48 H 2.675108 8.045887 6.466826 8.128856 6.151027 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967235 4.805637 0.000000 39 H 3.106197 4.656176 2.418291 0.000000 40 H 5.015911 6.213997 6.027255 4.947688 0.000000 41 H 4.496401 6.265184 4.757444 2.498574 4.295687 42 H 6.249205 7.040897 4.525796 5.268869 4.283311 43 H 6.834153 5.632765 6.630899 8.308579 9.340939 44 H 7.179361 8.307597 3.721483 4.599646 6.795822 45 H 7.954292 6.668923 7.476479 9.284419 11.194584 46 H 5.593656 5.068912 4.186981 5.924857 9.419158 47 H 9.702670 8.500458 8.802328 10.710312 13.280684 48 H 7.897375 7.325094 6.270050 7.989271 11.843278 41 42 43 44 45 41 H 0.000000 42 H 6.057145 0.000000 43 H 10.454130 7.573273 0.000000 44 H 5.577012 4.162660 9.346216 0.000000 45 H 11.632311 9.326135 2.300824 10.309615 0.000000 46 H 8.412644 7.795362 4.762584 7.312790 4.292190 47 H 13.167650 11.193205 4.724836 11.460952 2.458081 48 H 10.446752 9.976926 6.318487 8.879481 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832787 0.0629486 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0796269782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0374434199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2979 209. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 -0.000001583 -0.000001129 2 9 0.000000040 -0.000000968 -0.000000389 3 9 0.000000011 0.000000776 -0.000000368 4 8 0.000000110 0.000000742 0.000000281 5 7 -0.000000541 -0.000000169 0.000001174 6 7 -0.000000199 -0.000000170 -0.000000428 7 7 0.000000499 0.000000376 0.000001620 8 7 0.000000228 -0.000000496 0.000002579 9 7 -0.000000241 0.000000787 0.000000603 10 6 -0.000000172 0.000000174 -0.000000089 11 6 0.000000021 0.000000004 -0.000000935 12 6 0.000000125 -0.000000604 0.000000467 13 6 -0.000000002 0.000000216 -0.000000139 14 6 0.000000021 0.000000457 -0.000001365 15 6 -0.000000040 -0.000000503 -0.000000533 16 6 -0.000000077 -0.000000341 -0.000000458 17 6 0.000000169 0.000000972 0.000000154 18 6 0.000000108 -0.000000744 -0.000000569 19 6 0.000000058 -0.000000115 -0.000000428 20 6 -0.000000225 0.000001047 -0.000000130 21 6 -0.000000057 -0.000000761 0.000001417 22 6 -0.000000076 -0.000001086 -0.000000589 23 6 -0.000000021 0.000000525 -0.000000244 24 6 0.000000247 -0.000000386 -0.000000221 25 6 -0.000000212 -0.000000213 0.000001835 26 6 -0.000000004 -0.000000504 -0.000000515 27 6 0.000000016 0.000000406 -0.000000030 28 6 -0.000000260 -0.000000472 -0.000000107 29 6 0.000000040 0.000000703 0.000000209 30 6 -0.000000162 0.000000317 0.000000090 31 6 0.000000438 0.000000848 0.000000137 32 1 0.000000075 -0.000000649 -0.000000950 33 1 0.000000050 -0.000000642 0.000000654 34 1 -0.000000018 -0.000000984 0.000000201 35 1 -0.000000055 0.000000876 -0.000001088 36 1 -0.000000018 0.000000695 -0.000001431 37 1 0.000000000 0.000000265 -0.000001894 38 1 -0.000000106 0.000000693 0.000000685 39 1 -0.000000004 0.000001474 0.000000069 40 1 0.000000042 -0.000000571 -0.000000602 41 1 -0.000000047 0.000001712 -0.000000085 42 1 0.000000057 -0.000001158 0.000001124 43 1 0.000000061 -0.000001769 -0.000000670 44 1 -0.000000018 0.000000704 0.000002450 45 1 0.000000039 -0.000001190 -0.000000546 46 1 -0.000000062 0.000000715 0.000000008 47 1 0.000000060 -0.000000654 -0.000000224 48 1 -0.000000011 0.000001248 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000712 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 0.000000092 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 9.09D-13 DEPred=-2.05D-11 R=-4.43D-02 Trust test=-4.43D-02 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17638 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.61538563D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50865521D-03 Quartic linear search produced a step of -0.45769. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44832 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 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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 0.000018 0.000004 NO Predicted change in Energy=-2.699846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719760 2.594765 2 9 0 -3.548497 -0.954798 1.778546 3 9 0 -6.994544 -0.945056 -1.382958 4 8 0 -0.814693 0.222543 -1.278048 5 7 0 -2.097913 2.014388 0.698538 6 7 0 1.549801 -1.063099 0.252820 7 7 0 -1.832639 2.723055 -0.422966 8 7 0 -3.638077 3.568464 0.633331 9 7 0 8.612116 1.019798 -1.665141 10 6 0 -1.509659 -0.228805 -0.144035 11 6 0 -0.881553 -1.592069 0.276936 12 6 0 -1.347311 0.810980 0.992367 13 6 0 -2.997374 -0.431846 -0.467389 14 6 0 -0.813250 -2.562941 -0.906216 15 6 0 0.483065 -1.423759 0.893570 16 6 0 -3.942578 -0.781182 0.494775 17 6 0 -3.470313 -0.266449 -1.769006 18 6 0 2.649734 -0.992378 1.080795 19 6 0 -5.287168 -0.959062 0.221211 20 6 0 -4.810829 -0.435702 -2.096690 21 6 0 -3.181610 2.524986 1.303361 22 6 0 2.404308 -1.311131 2.387666 23 6 0 -5.698485 -0.778899 -1.090248 24 6 0 3.943146 -0.575762 0.505421 25 6 0 -2.782799 3.642499 -0.414645 26 6 0 5.141584 -0.714061 1.215362 27 6 0 3.975130 -0.026127 -0.781482 28 6 0 6.343817 -0.303551 0.662300 29 6 0 5.172762 0.385774 -1.344573 30 6 0 6.363262 0.250435 -0.622583 31 6 0 7.607125 0.675909 -1.200105 32 1 0 -1.539523 -2.010875 1.044108 33 1 0 -0.290297 1.069762 1.080903 34 1 0 -1.704995 0.422736 1.945115 35 1 0 -0.146083 -2.170542 -1.674211 36 1 0 -1.805671 -2.709237 -1.339284 37 1 0 -0.434502 -3.531980 -0.572709 38 1 0 -0.993010 1.173739 -1.371739 39 1 0 -2.753572 -0.004838 -2.537709 40 1 0 -5.985370 -1.226364 1.003897 41 1 0 -5.166849 -0.304975 -3.111197 42 1 0 -3.589748 2.111681 2.214352 43 1 0 3.087513 -1.316090 3.223782 44 1 0 -2.853418 4.391683 -1.189638 45 1 0 5.144391 -1.158087 2.204932 46 1 0 3.046655 0.073505 -1.331391 47 1 0 7.268804 -0.415025 1.216557 48 1 0 5.191256 0.813331 -2.340674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441151 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606278 4.266449 6.290060 0.000000 5 N 5.064294 3.476591 6.088344 2.960449 0.000000 6 N 2.560557 5.322801 8.700318 3.096331 4.793267 7 N 5.959240 4.617081 6.404833 2.831950 1.352905 8 N 7.145839 4.666845 5.975211 4.777034 2.188951 9 N 9.352717 12.792127 15.732391 9.468378 11.012761 10 C 3.850661 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126266 6.367302 2.390662 3.829336 12 C 3.656333 2.929381 6.373152 2.405146 1.448424 13 C 5.007422 2.370958 4.132677 2.418572 2.855254 14 C 3.925542 4.156399 6.407280 2.810192 5.017722 15 C 1.747182 4.154107 7.831116 3.018346 4.303527 16 C 5.225525 1.354072 3.587092 3.732832 3.355521 17 C 6.241882 3.614563 3.609674 2.744535 3.629666 18 C 2.536184 6.237495 9.954116 4.363763 5.632665 19 C 6.530949 2.334156 2.342795 4.862818 4.386410 20 C 7.387515 4.108576 2.353183 4.131896 4.601756 21 C 5.927808 3.531190 5.813429 4.191327 1.341984 22 C 1.717087 5.994488 10.133609 5.113861 5.846556 23 C 7.486023 3.589340 1.339051 4.988946 4.895541 24 C 3.984183 7.608497 11.105648 5.143450 6.575755 25 C 7.091349 5.150875 6.302545 4.039184 2.087819 26 C 4.712211 8.711638 12.413308 6.524688 7.753828 27 C 4.967129 8.001320 11.024516 4.821910 6.575409 28 C 6.085795 9.976373 13.509497 7.435455 8.754254 29 C 6.286275 9.360094 12.239931 5.990049 7.725892 30 C 6.763709 10.269419 13.432734 7.207874 8.743476 31 C 8.195598 11.661024 14.692505 8.434372 9.979185 32 H 2.780059 2.385513 6.064971 3.302414 4.078475 33 H 3.339807 3.898900 7.421390 2.560747 2.075090 34 H 3.322151 2.307346 6.397363 3.349851 2.059538 35 H 4.385129 4.997598 6.963337 2.516116 5.191649 36 H 4.794215 3.979493 5.480753 3.095339 5.152743 37 H 3.836508 4.676241 7.098087 3.839074 5.928339 38 H 5.209769 4.580991 6.364576 0.972290 2.492699 39 H 6.446277 4.490477 4.494809 2.323295 3.870460 40 H 6.937740 2.571416 2.606653 5.834596 5.070310 41 H 8.340403 5.191427 2.595570 4.751838 5.414046 42 H 5.801154 3.097567 5.820387 4.844237 2.129021 43 H 2.454609 6.801167 11.090879 6.153136 6.660150 44 H 8.040658 6.154519 6.757742 4.641761 3.128502 45 H 4.447793 8.705713 12.659861 7.039032 8.048900 46 H 4.889540 7.363773 10.092859 3.864591 5.861247 47 H 6.789966 10.845331 14.507981 8.483659 9.690500 48 H 7.106662 9.822298 12.349205 6.127774 7.988199 6 7 8 9 10 6 N 0.000000 7 N 5.121772 0.000000 8 N 6.964929 2.256122 0.000000 9 N 7.608766 10.655373 12.721867 0.000000 10 C 3.195909 2.982549 4.421958 10.311309 0.000000 11 C 2.488347 4.473782 5.861445 10.036098 1.558917 12 C 3.528790 2.427909 3.602809 10.310001 1.548845 13 C 4.646932 3.363329 4.198161 11.761043 1.535929 14 C 3.029339 5.405038 6.924159 10.111849 2.552272 15 C 1.295593 4.928673 6.478721 8.865632 2.544698 16 C 5.504929 4.192108 4.362492 12.865811 2.575324 17 C 5.470281 3.664824 4.528346 12.151144 2.546784 18 C 1.378549 6.013103 7.780621 6.865785 4.402704 19 C 6.837833 5.089865 4.836097 14.165603 3.864745 20 C 6.809658 4.652818 4.986151 13.508522 3.841014 21 C 6.030277 2.199810 1.321419 12.254370 3.531819 22 C 2.312848 6.490456 7.962320 7.771444 4.785402 23 C 7.377143 5.258680 5.110339 14.434649 4.329455 24 C 2.455485 6.715935 8.640943 5.390402 5.502295 25 C 6.431142 1.322215 1.354708 11.759524 4.084251 26 C 3.734865 7.945921 9.785766 4.831993 6.806061 27 C 2.833251 6.435581 8.537194 4.834920 5.525425 28 C 4.871056 8.785931 10.706612 3.509047 7.895116 29 C 4.216248 7.442303 9.574576 3.511966 6.817166 30 C 5.065680 8.563088 10.611946 2.595417 7.901998 31 C 6.467327 9.690402 11.755123 1.159536 9.222231 32 H 3.326911 4.964707 5.975088 10.935299 2.142043 33 H 2.936116 2.715477 4.201364 9.316448 2.161850 34 H 3.957937 3.303872 3.918314 10.946836 2.197092 35 H 2.795694 5.325165 7.103165 9.321180 2.823317 36 H 4.062482 5.509098 6.830699 11.069876 2.769257 37 H 3.273275 6.411137 7.882495 10.185940 3.500098 38 H 3.756131 2.001381 4.092846 9.610839 1.934247 39 H 5.236983 3.572346 4.858634 11.445091 2.706872 40 H 7.574270 5.905847 5.351400 15.008518 4.727035 41 H 7.550148 5.245237 5.600193 13.917829 4.710083 42 H 6.351519 3.227485 2.150391 12.850220 3.920030 43 H 3.354874 7.336305 8.706484 7.738163 5.801584 44 H 7.157071 2.100975 2.148626 11.960526 4.924214 45 H 4.091557 8.405240 10.096631 5.634338 7.117415 46 H 2.458082 5.626087 7.794902 5.655193 4.718178 47 H 5.835734 9.765851 11.626194 3.488178 8.885230 48 H 4.848443 7.527266 9.715584 3.493030 7.128361 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532027 3.908091 3.082942 0.000000 15 C 1.506900 2.890345 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863954 4.489795 17 C 3.555957 3.645980 1.394717 3.616389 4.904883 18 C 3.670941 4.385919 5.882253 4.290354 2.217114 19 C 4.451207 4.387505 2.448527 4.884615 5.827830 20 C 4.733973 4.805460 2.437880 4.682202 6.159808 21 C 4.826381 2.529662 3.451427 6.031448 5.402810 22 C 3.915480 4.530436 6.172734 4.771725 2.436427 23 C 5.072797 5.079145 2.793636 5.204056 6.524028 24 C 4.935869 5.490819 7.009842 5.344614 3.583562 25 C 5.611927 3.472436 4.080332 6.529031 6.168003 26 C 6.158711 6.669425 8.315884 6.586311 4.723242 27 C 5.211505 5.672359 6.991356 5.420291 4.117485 28 C 7.349474 7.778469 9.410128 7.667378 5.971329 29 C 6.572357 6.939268 8.257667 6.687257 5.502449 30 C 7.529362 7.897797 9.386751 7.713485 6.299076 31 C 8.909715 9.219929 10.687347 9.026584 7.716496 32 H 1.094018 2.828866 2.627410 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173566 2.617409 34 H 2.742321 1.089221 2.867182 4.223691 3.050066 35 H 2.163913 4.176489 3.550964 1.090368 2.747183 36 H 2.171227 4.247189 2.714198 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726994 38 H 3.221839 2.417875 2.722724 3.769854 3.749322 39 H 3.734432 3.886459 2.127910 3.601459 4.925732 40 H 5.168284 5.065817 3.424042 5.673253 6.472387 41 H 5.612469 5.716070 3.422344 5.377190 7.015081 42 H 4.980528 2.865937 3.743283 6.268889 5.552621 43 H 4.951117 5.401047 7.171645 5.816139 3.496374 44 H 6.468723 4.455439 4.879426 7.253234 7.020772 45 H 6.341727 6.891279 8.599829 6.866319 4.849557 46 H 4.559789 5.025003 6.126350 4.693664 3.710019 47 H 8.288344 8.705790 10.403383 8.627821 6.867905 48 H 7.036820 7.339074 8.491956 7.036403 6.134489 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621677 6.789942 0.000000 19 C 1.383619 2.782380 7.983383 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487639 4.161117 6.813660 4.212245 4.793785 22 C 6.644309 7.271894 1.367388 7.998517 8.540141 23 C 2.365483 2.384967 8.628543 1.386205 1.385151 24 C 7.888406 7.760674 1.475648 9.242639 9.133601 25 C 4.662733 4.193666 7.295947 5.277360 4.855296 26 C 9.112944 9.125326 2.510952 10.478894 10.492745 27 C 8.055373 7.514491 2.481610 9.363008 8.893289 28 C 10.298841 10.110874 3.780988 11.657790 11.491546 29 C 9.372001 8.678034 3.761300 10.661632 10.045526 30 C 10.417440 9.913660 4.270406 11.743398 11.291770 31 C 11.763986 11.131995 5.706260 13.075017 12.499805 32 H 2.754738 3.832047 4.311445 3.978481 4.800752 33 H 4.136266 4.474365 3.591129 5.461128 5.727018 34 H 2.925694 4.169655 4.659750 4.208702 5.169073 35 H 4.587831 3.832109 4.098137 5.611690 4.994798 36 H 3.412850 2.987124 5.353039 4.197509 3.843644 37 H 4.583995 4.616381 4.323906 5.549647 5.573302 38 H 4.000693 2.892921 4.896587 5.052338 4.206138 39 H 3.348493 1.083080 6.577577 3.865397 2.147661 40 H 2.151835 3.864704 8.638616 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383798 4.640787 7.060543 4.035257 5.154152 43 H 7.560145 8.308717 2.211071 8.903830 9.563803 44 H 5.548157 4.734387 8.026684 6.045172 5.287518 45 H 9.254172 9.528920 2.741251 10.620366 10.868864 46 H 7.274253 6.540485 2.666888 8.539870 7.911070 47 H 11.240557 11.147390 4.656992 12.607106 12.525796 48 H 9.695832 8.747314 4.628862 10.931697 10.082723 21 22 23 24 25 21 C 0.000000 22 C 6.862506 0.000000 23 C 4.793712 8.833708 0.000000 24 C 7.811113 2.540007 9.774889 0.000000 25 C 2.087925 7.700485 5.339140 7.992408 0.000000 26 C 8.931670 3.037016 11.082740 1.399785 9.188709 27 C 7.878685 3.763271 9.707771 1.399728 7.698246 28 C 9.957176 4.417221 12.178441 2.421143 10.001312 29 C 9.021271 4.947063 10.936414 2.420534 8.646501 30 C 9.999371 5.212811 12.114618 2.794988 9.757037 31 C 11.228679 6.624933 13.385357 4.230868 10.833657 32 H 4.830910 4.224759 4.834274 5.692924 5.969449 33 H 3.244512 3.825856 6.113914 4.578314 3.881779 34 H 2.647960 4.482021 5.158034 5.913646 4.134852 35 H 6.334694 4.872569 5.753855 4.900604 6.506168 36 H 6.022780 5.793857 4.352267 6.403401 6.492633 37 H 6.910360 4.664207 5.962954 5.391233 7.550671 38 H 3.711065 5.643533 5.102306 5.563282 3.195959 39 H 4.619204 7.250478 3.371472 7.377847 4.220346 40 H 4.692907 8.503452 2.160548 9.962288 5.997878 41 H 5.606975 9.411283 2.142773 9.805368 5.342063 42 H 1.080417 6.904663 4.870585 8.178464 3.147410 43 H 7.598934 1.079762 9.802714 2.944432 8.502137 44 H 3.131663 8.541830 5.902474 8.587317 1.080221 45 H 9.148779 2.750431 11.338869 2.161118 9.630584 46 H 7.193258 4.020101 8.789893 2.144556 6.896425 47 H 10.856444 5.083092 13.175900 3.404637 10.961709 48 H 9.290513 5.885372 11.076335 3.404058 8.677518 26 27 28 29 30 26 C 0.000000 27 C 2.412728 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807954 6.138680 8.075134 7.516947 8.387216 33 H 5.718866 4.781560 6.787687 6.016293 6.916864 34 H 6.978574 6.316615 8.182695 7.624104 8.468739 35 H 6.199225 4.730738 7.145891 5.910459 7.024146 36 H 7.666244 6.397490 8.729709 7.633980 8.718072 37 H 6.498507 5.637325 7.608785 6.883747 7.779379 38 H 6.920268 5.144948 7.755561 6.215977 7.451742 39 H 8.770520 6.954151 9.648408 8.025143 9.319310 40 H 11.140748 10.190177 12.368393 11.515998 12.542531 41 H 11.187057 9.438278 12.113410 10.512166 11.808689 42 H 9.231411 8.412646 10.340113 9.613859 10.515457 43 H 2.935199 4.300466 4.264967 5.302308 5.289523 44 H 9.786353 8.143261 10.491141 8.971671 10.120211 45 H 1.084627 3.401055 2.132738 3.870827 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229665 3.324492 0.000000 34 H 9.832197 2.600319 1.779572 0.000000 35 H 8.272805 3.058827 4.255705 4.717502 0.000000 36 H 10.003965 2.497820 4.736507 4.539458 1.776682 37 H 9.097676 2.479703 4.891958 4.857301 1.774825 38 H 8.616241 4.034446 2.553442 3.474543 3.463090 39 H 10.468842 4.281064 4.507421 4.623640 3.497842 40 H 13.900798 4.514713 6.141009 4.682631 6.493150 41 H 12.953332 5.773572 6.576044 6.170923 5.545570 42 H 11.793639 4.750616 3.640972 2.545057 6.731804 43 H 6.630666 5.161703 4.657663 5.256106 5.930984 44 H 11.100903 6.907147 4.770755 5.186337 7.115284 45 H 4.585071 6.837358 5.980183 7.034245 6.637917 46 H 4.601957 5.569620 4.236383 5.782356 3.917506 47 H 2.672986 8.953385 7.704739 9.042219 8.149782 48 H 2.675109 8.045885 6.466866 8.128889 6.151005 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967238 4.805639 0.000000 39 H 3.106206 4.656183 2.418287 0.000000 40 H 5.015904 6.213991 6.027255 4.947688 0.000000 41 H 4.496406 6.265188 4.757440 2.498574 4.295687 42 H 6.249201 7.040894 4.525796 5.268863 4.283311 43 H 6.834156 5.632770 6.630892 8.308577 9.340940 44 H 7.179362 8.307598 3.721484 4.599637 6.795820 45 H 7.954300 6.668935 7.476475 9.284420 11.194585 46 H 5.593638 5.068883 4.187008 5.924861 9.419167 47 H 9.702671 8.500459 8.802330 10.710313 13.280687 48 H 7.897357 7.325065 6.270077 7.989275 11.843288 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454129 7.573268 0.000000 44 H 5.577002 4.162660 9.346209 0.000000 45 H 11.632312 9.326127 2.300818 10.309607 0.000000 46 H 8.412645 7.795402 4.762589 7.312839 4.292190 47 H 13.167651 11.193212 4.724835 11.460960 2.458080 48 H 10.446752 9.976973 6.318492 8.879541 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832791 0.0629484 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0793346428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0371510819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000004 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 -0.000001378 -0.000000920 2 9 0.000000024 -0.000001010 -0.000000426 3 9 -0.000000002 0.000000734 -0.000000376 4 8 0.000000103 0.000000690 0.000000245 5 7 -0.000000111 -0.000000479 0.000001282 6 7 -0.000000083 -0.000000273 -0.000000507 7 7 0.000000200 0.000000305 0.000001470 8 7 0.000000206 -0.000000466 0.000002075 9 7 -0.000000028 0.000000856 0.000000504 10 6 -0.000000043 0.000000092 -0.000000051 11 6 0.000000019 -0.000000197 -0.000000826 12 6 0.000000071 -0.000000595 0.000000474 13 6 0.000000000 0.000000243 -0.000000143 14 6 -0.000000009 0.000000517 -0.000001331 15 6 0.000000102 -0.000000425 -0.000000744 16 6 -0.000000054 -0.000000340 -0.000000307 17 6 -0.000000027 0.000001013 -0.000000046 18 6 -0.000000082 -0.000000586 -0.000000619 19 6 0.000000043 -0.000000154 -0.000000416 20 6 -0.000000098 0.000001113 -0.000000115 21 6 -0.000000112 -0.000000593 0.000001419 22 6 0.000000031 -0.000001313 -0.000000607 23 6 0.000000008 0.000000569 -0.000000320 24 6 0.000000033 -0.000000307 -0.000000312 25 6 -0.000000269 0.000000222 0.000002147 26 6 0.000000128 -0.000000481 -0.000000330 27 6 0.000000020 0.000000325 -0.000000155 28 6 -0.000000041 -0.000000245 -0.000000298 29 6 0.000000166 0.000000595 0.000000259 30 6 0.000000033 0.000000340 0.000000068 31 6 -0.000000181 0.000000625 0.000000415 32 1 0.000000032 -0.000000637 -0.000001002 33 1 0.000000038 -0.000000592 0.000000653 34 1 -0.000000003 -0.000001069 0.000000305 35 1 -0.000000023 0.000000903 -0.000001129 36 1 -0.000000014 0.000000713 -0.000001409 37 1 -0.000000003 0.000000314 -0.000001887 38 1 -0.000000070 0.000000739 0.000000693 39 1 -0.000000027 0.000001423 0.000000088 40 1 0.000000024 -0.000000593 -0.000000557 41 1 -0.000000030 0.000001706 -0.000000040 42 1 0.000000029 -0.000001241 0.000001239 43 1 0.000000071 -0.000001769 -0.000000666 44 1 0.000000012 0.000000611 0.000002516 45 1 0.000000001 -0.000001117 -0.000000545 46 1 -0.000000018 0.000000639 0.000000033 47 1 -0.000000032 -0.000000585 -0.000000214 48 1 -0.000000037 0.000001157 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002516 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000821 RMS 0.000000165 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 3.09D-11 DEPred=-2.70D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00251 0.00361 0.00449 0.00489 0.00554 Eigenvalues --- 0.00603 0.01111 0.01243 0.01530 0.01666 Eigenvalues --- 0.01777 0.01839 0.01962 0.01991 0.02103 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02196 Eigenvalues --- 0.02213 0.02224 0.02237 0.02246 0.02276 Eigenvalues --- 0.02284 0.02288 0.02359 0.02440 0.02497 Eigenvalues --- 0.02526 0.03011 0.03359 0.03899 0.04781 Eigenvalues --- 0.04928 0.05114 0.05414 0.05603 0.05686 Eigenvalues --- 0.05760 0.06170 0.06491 0.06918 0.07960 Eigenvalues --- 0.08286 0.08365 0.09238 0.09882 0.12281 Eigenvalues --- 0.13510 0.14322 0.15275 0.15684 0.15721 Eigenvalues --- 0.15916 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16042 0.16133 0.16546 0.16892 Eigenvalues --- 0.17638 0.19249 0.20862 0.21669 0.21924 Eigenvalues --- 0.22470 0.22800 0.22913 0.23555 0.23816 Eigenvalues --- 0.24222 0.24272 0.24549 0.24885 0.25301 Eigenvalues --- 0.25633 0.25905 0.26467 0.27042 0.27192 Eigenvalues --- 0.28403 0.29269 0.29847 0.31384 0.31445 Eigenvalues --- 0.32485 0.33133 0.33990 0.34037 0.34419 Eigenvalues --- 0.34570 0.34628 0.34832 0.34855 0.35283 Eigenvalues --- 0.35416 0.35493 0.35531 0.35641 0.35654 Eigenvalues --- 0.35777 0.35917 0.36105 0.36360 0.36698 Eigenvalues --- 0.37561 0.38929 0.41787 0.42373 0.42767 Eigenvalues --- 0.43031 0.43953 0.44297 0.45994 0.46301 Eigenvalues --- 0.46804 0.47150 0.47541 0.47857 0.48456 Eigenvalues --- 0.48825 0.49536 0.49788 0.51013 0.51671 Eigenvalues --- 0.52984 0.53590 0.55198 0.56316 0.61157 Eigenvalues --- 0.63689 0.66766 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-8.49903336D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50865520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00015875 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30169 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04046 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13416 D84 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00001 0.00001 0.00426 D86 -3.12280 -0.00000 0.00000 -0.00001 -0.00001 -3.12281 D87 3.13061 0.00000 0.00000 0.00003 0.00003 3.13064 D88 0.00357 -0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93446 -0.00000 0.00000 -0.00013 -0.00013 -2.93459 D90 0.20902 -0.00000 0.00000 -0.00014 -0.00014 0.20888 D91 0.22289 -0.00000 0.00000 -0.00015 -0.00015 0.22274 D92 -2.91681 -0.00000 0.00000 -0.00015 -0.00015 -2.91696 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D94 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D101 -3.12964 -0.00000 0.00000 -0.00002 -0.00002 -3.12966 D102 0.02639 -0.00000 0.00000 -0.00002 -0.00002 0.02637 D103 0.01007 0.00000 0.00000 -0.00001 -0.00001 0.01006 D104 -3.11709 -0.00000 0.00000 -0.00002 -0.00002 -3.11711 D105 3.13141 0.00000 0.00000 0.00001 0.00001 3.13142 D106 -0.00903 0.00000 0.00000 0.00001 0.00001 -0.00901 D107 -0.00835 0.00000 0.00000 0.00001 0.00001 -0.00834 D108 3.13440 -0.00000 0.00000 0.00001 0.00001 3.13441 D109 -0.00490 -0.00000 0.00000 0.00001 0.00001 -0.00489 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 0.00001 0.00001 3.12248 D112 -0.01229 0.00000 0.00000 0.00001 0.00001 -0.01228 D113 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00001 0.00001 3.13269 D120 -0.00568 0.00000 0.00000 0.00001 0.00001 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000926 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-3.460607D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749464 -1.719612 2.594784 2 9 0 -3.548527 -0.954907 1.778495 3 9 0 -6.994501 -0.945113 -1.383088 4 8 0 -0.814683 0.222665 -1.277976 5 7 0 -2.098022 2.014388 0.698646 6 7 0 1.549828 -1.063063 0.252819 7 7 0 -1.832752 2.723108 -0.422826 8 7 0 -3.638245 3.568403 0.633469 9 7 0 8.612208 1.019500 -1.665263 10 6 0 -1.509668 -0.228750 -0.144001 11 6 0 -0.881529 -1.592011 0.276933 12 6 0 -1.347381 0.810997 0.992444 13 6 0 -2.997368 -0.431823 -0.467400 14 6 0 -0.813198 -2.562848 -0.906246 15 6 0 0.483084 -1.423684 0.893575 16 6 0 -3.942583 -0.781241 0.494723 17 6 0 -3.470283 -0.266370 -1.769019 18 6 0 2.649757 -0.992312 1.080797 19 6 0 -5.287160 -0.959151 0.221119 20 6 0 -4.810786 -0.435651 -2.096744 21 6 0 -3.181752 2.524918 1.303468 22 6 0 2.404313 -1.310993 2.387683 23 6 0 -5.698453 -0.778931 -1.090340 24 6 0 3.943182 -0.575757 0.505406 25 6 0 -2.782955 3.642507 -0.414492 26 6 0 5.141594 -0.713887 1.215424 27 6 0 3.975208 -0.026357 -0.781596 28 6 0 6.343840 -0.303454 0.662334 29 6 0 5.172854 0.385468 -1.344714 30 6 0 6.363327 0.250290 -0.622652 31 6 0 7.607205 0.675681 -1.200203 32 1 0 -1.539488 -2.010855 1.044093 33 1 0 -0.290378 1.069812 1.081016 34 1 0 -1.705076 0.422706 1.945170 35 1 0 -0.146045 -2.170410 -1.674231 36 1 0 -1.805616 -2.709162 -1.339317 37 1 0 -0.434422 -3.531886 -0.572766 38 1 0 -0.993045 1.173854 -1.371645 39 1 0 -2.753535 -0.004690 -2.537692 40 1 0 -5.985372 -1.226517 1.003773 41 1 0 -5.166786 -0.304879 -3.111251 42 1 0 -3.589890 2.111564 2.214434 43 1 0 3.087510 -1.315930 3.223808 44 1 0 -2.853589 4.391719 -1.189458 45 1 0 5.144374 -1.157717 2.205083 46 1 0 3.046753 0.073155 -1.331562 47 1 0 7.268806 -0.414801 1.216653 48 1 0 5.191378 0.812841 -2.340894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441151 0.000000 3 F 8.740269 4.676584 0.000000 4 O 4.606220 4.266450 6.290064 0.000000 5 N 5.064215 3.476601 6.088330 2.960450 0.000000 6 N 2.560554 5.322838 8.700325 3.096343 4.793358 7 N 5.959158 4.617088 6.404811 2.831953 1.352905 8 N 7.145758 4.666848 5.975180 4.777038 2.188949 9 N 9.352726 12.792233 15.732409 9.468433 11.013034 10 C 3.850622 2.894864 5.668501 1.404521 2.467363 11 C 2.837050 3.126255 6.367305 2.390660 3.829336 12 C 3.656259 2.929391 6.373149 2.405142 1.448424 13 C 5.007407 2.370958 4.132678 2.418574 2.855247 14 C 3.925579 4.156360 6.407257 2.810208 5.017723 15 C 1.747182 4.154121 7.831124 3.018327 4.303539 16 C 5.225524 1.354072 3.587092 3.732834 3.355522 17 C 6.241870 3.614562 3.609675 2.744538 3.629645 18 C 2.536185 6.237540 9.954128 4.363751 5.632734 19 C 6.530959 2.334156 2.342795 4.862821 4.386407 20 C 7.387514 4.108576 2.353183 4.131900 4.601737 21 C 5.927731 3.531198 5.813411 4.191329 1.341984 22 C 1.717087 5.994515 10.133622 5.113814 5.846540 23 C 7.486031 3.589340 1.339051 4.988949 4.895529 24 C 3.984186 7.608562 11.105663 5.143463 6.575891 25 C 7.091266 5.150875 6.302504 4.039186 2.087817 26 C 4.712210 8.711678 12.413321 6.524677 7.753876 27 C 4.967140 8.001428 11.024537 4.821976 6.575704 28 C 6.085796 9.976429 13.509509 7.435460 8.754357 29 C 6.286286 9.360210 12.239953 5.990122 7.726212 30 C 6.763717 10.269511 13.432752 7.207915 8.743701 31 C 8.195607 11.661124 14.692523 8.434422 9.979439 32 H 2.780066 2.385499 6.064996 3.302417 4.078465 33 H 3.339709 3.898910 7.421387 2.560742 2.075092 34 H 3.322092 2.307360 6.397362 3.349848 2.059534 35 H 4.385161 4.997564 6.963294 2.516129 5.191656 36 H 4.794246 3.979435 5.480722 3.095371 5.152739 37 H 3.836573 4.676205 7.098074 3.839084 5.928339 38 H 5.209706 4.580993 6.364560 0.972290 2.492704 39 H 6.446260 4.490478 4.494808 2.323300 3.870433 40 H 6.937757 2.571416 2.606652 5.834598 5.070311 41 H 8.340403 5.191427 2.595571 4.751842 5.414021 42 H 5.801083 3.097580 5.820379 4.844238 2.129020 43 H 2.454606 6.801195 11.090894 6.153084 6.660121 44 H 8.040575 6.154518 6.757693 4.641765 3.128501 45 H 4.447789 8.705724 12.659875 7.038999 8.048845 46 H 4.889555 7.363904 10.092884 3.864701 5.861642 47 H 6.789963 10.845371 14.507991 8.483650 9.690550 48 H 7.106675 9.822435 12.349228 6.127877 7.988609 6 7 8 9 10 6 N 0.000000 7 N 5.121858 0.000000 8 N 6.965018 2.256123 0.000000 9 N 7.608766 10.655661 12.722213 0.000000 10 C 3.195944 2.982548 4.421954 10.311389 0.000000 11 C 2.488345 4.473783 5.861440 10.036092 1.558918 12 C 3.528876 2.427910 3.602806 10.310204 1.548844 13 C 4.646953 3.363318 4.198148 11.761100 1.535928 14 C 3.029304 5.405045 6.924150 10.111756 2.552274 15 C 1.295592 4.928681 6.478731 8.865633 2.544699 16 C 5.504954 4.192105 4.362485 12.865885 2.575323 17 C 5.470289 3.664795 4.528316 12.151165 2.546784 18 C 1.378549 6.013162 7.780694 6.865789 4.402724 19 C 6.837852 5.089856 4.836083 14.165661 3.864744 20 C 6.809662 4.652789 4.986117 13.508531 3.841014 21 C 6.030366 2.199812 1.321418 12.254678 3.531815 22 C 2.312846 6.490428 7.962304 7.771456 4.785386 23 C 7.377153 5.258660 5.110312 14.434678 4.329455 24 C 2.455486 6.716065 8.641094 5.390404 5.502338 25 C 6.431229 1.322215 1.354708 11.759862 4.084245 26 C 3.734878 7.945961 9.785820 4.831993 6.806077 27 C 2.833239 6.435889 8.537528 4.834921 5.525518 28 C 4.871064 8.786029 10.706734 3.509047 7.895147 29 C 4.216239 7.442644 9.574955 3.511966 6.817263 30 C 5.065680 8.563321 10.612218 2.595417 7.902065 31 C 6.467327 9.690669 11.755439 1.159536 9.222306 32 H 3.326905 4.964701 5.975074 10.935292 2.142044 33 H 2.936226 2.715482 4.201365 9.316685 2.161851 34 H 3.958025 3.303870 3.918305 10.947043 2.197092 35 H 2.795662 5.325177 7.103163 9.321084 2.823317 36 H 4.062455 5.509106 6.830684 11.069788 2.769262 37 H 3.273213 6.411143 7.882486 10.185783 3.500100 38 H 3.756180 2.001387 4.092851 9.610980 1.934246 39 H 5.236987 3.572307 4.858597 11.445096 2.706874 40 H 7.574291 5.905843 5.351391 15.008587 4.727034 41 H 7.550147 5.245200 5.600150 13.917814 4.710083 42 H 6.351605 3.227486 2.150389 12.850520 3.920027 43 H 3.354874 7.336262 8.706455 7.738187 5.801564 44 H 7.157156 2.100975 2.148626 11.960885 4.924209 45 H 4.091583 8.405176 10.096563 5.634335 7.117405 46 H 2.458056 5.626510 7.795339 5.655193 4.718307 47 H 5.835745 9.765895 11.626254 3.488179 8.885246 48 H 4.848427 7.527715 9.716080 3.493031 7.128483 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532027 3.908095 3.082929 0.000000 15 C 1.506900 2.890360 3.866470 2.493471 0.000000 16 C 3.174088 3.085129 1.393272 3.863921 4.489805 17 C 3.555965 3.645971 1.394716 3.616391 4.904884 18 C 3.670942 4.385983 5.882269 4.290336 2.217117 19 C 4.451204 4.387508 2.448527 4.884581 5.827839 20 C 4.733981 4.805454 2.437880 4.682196 6.159811 21 C 4.826376 2.529660 3.451419 6.031438 5.402823 22 C 3.915481 4.530424 6.172730 4.771739 2.436428 23 C 5.072800 5.079143 2.793636 5.204033 6.524035 24 C 4.935869 5.490934 7.009872 5.344572 3.583564 25 C 5.611922 3.472434 4.080311 6.529028 6.168010 26 C 6.158723 6.669467 8.315898 6.586326 4.723252 27 C 5.211492 5.672595 6.991418 5.420162 4.117481 28 C 7.349481 7.778552 9.410151 7.667366 5.971335 29 C 6.572344 6.939514 8.257734 6.687125 5.502446 30 C 7.529360 7.897971 9.386799 7.713410 6.299078 31 C 8.909711 9.220121 10.687400 9.026498 7.716498 32 H 1.094018 2.828854 2.627426 2.153141 2.111451 33 H 2.842765 1.091827 3.461256 4.173580 2.617423 34 H 2.742322 1.089220 2.867182 4.223689 3.050091 35 H 2.163914 4.176500 3.550939 1.090368 2.747185 36 H 2.171227 4.247188 2.714182 1.092635 3.446216 37 H 2.164488 4.705742 4.023703 1.092572 2.726992 38 H 3.221840 2.417879 2.722713 3.769865 3.749318 39 H 3.734449 3.886448 2.127911 3.601485 4.925732 40 H 5.168278 5.065821 3.424042 5.673212 6.472399 41 H 5.612480 5.716061 3.422344 5.377193 7.015083 42 H 4.980522 2.865934 3.743279 6.268874 5.552636 43 H 4.951117 5.401024 7.171639 5.816156 3.496374 44 H 6.468720 4.455438 4.879405 7.253234 7.020778 45 H 6.341756 6.891242 8.599828 6.866398 4.849579 46 H 4.559762 5.025320 6.126433 4.693467 3.710008 47 H 8.288356 8.705833 10.403396 8.627838 6.867914 48 H 7.036798 7.339382 8.492039 7.036223 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621705 6.789943 0.000000 19 C 1.383618 2.782380 7.983408 0.000000 20 C 2.754797 1.390327 8.128120 2.423524 0.000000 21 C 3.487638 4.161095 6.813735 4.212239 4.793763 22 C 6.644323 7.271883 1.367388 7.998535 8.540138 23 C 2.365483 2.384967 8.628556 1.386205 1.385151 24 C 7.888449 7.760682 1.475649 9.242675 9.133607 25 C 4.662720 4.193624 7.296013 5.277338 4.855249 26 C 9.112970 9.125327 2.510955 10.478918 10.492747 27 C 8.055448 7.514515 2.481612 9.363066 8.893302 28 C 10.298877 10.110878 3.780990 11.657821 11.491548 29 C 9.372083 8.678061 3.761303 10.661695 10.045539 30 C 10.417503 9.913676 4.270410 11.743447 11.291779 31 C 11.764055 11.132014 5.706264 13.075071 12.499814 32 H 2.754745 3.832074 4.311445 3.978494 4.800782 33 H 4.136271 4.474357 3.591205 5.461130 5.727012 34 H 2.925700 4.169649 4.659827 4.208706 5.169069 35 H 4.587794 3.832090 4.098122 5.611646 4.994769 36 H 3.412801 2.987138 5.353025 4.197458 3.843644 37 H 4.583969 4.616391 4.323872 5.549621 5.573306 38 H 4.000687 2.892898 4.896607 5.052329 4.206117 39 H 3.348493 1.083080 6.577570 3.865396 2.147660 40 H 2.151834 3.864703 8.638648 1.082374 3.408567 41 H 3.837791 2.163607 8.896302 3.398124 1.083080 42 H 3.383802 4.640773 7.060622 4.035259 5.154139 43 H 7.560159 8.308703 2.211074 8.903850 9.563798 44 H 5.548142 4.734342 8.026747 6.045146 5.287465 45 H 9.254180 9.528919 2.741257 10.620379 10.868868 46 H 7.274348 6.540520 2.666890 8.539941 7.911088 47 H 11.240583 11.147389 4.656993 12.607128 12.525796 48 H 9.695930 8.747348 4.628864 10.931772 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793696 8.833717 0.000000 24 C 7.811259 2.540011 9.774908 0.000000 25 C 2.087925 7.700462 5.339103 7.992552 0.000000 26 C 8.931724 3.037010 11.082753 1.399785 9.188759 27 C 7.878995 3.763287 9.707801 1.399729 7.698578 28 C 9.957291 4.417220 12.178456 2.421143 10.001428 29 C 9.021616 4.947079 10.936446 2.420535 8.646879 30 C 9.999620 5.212822 12.114643 2.794990 9.757302 31 C 11.228964 6.624944 13.385384 4.230870 10.833967 32 H 4.830895 4.224762 4.834297 5.692922 5.969438 33 H 3.244512 3.825830 6.113912 4.578456 3.881784 34 H 2.647952 4.482032 5.158034 5.913770 4.134846 35 H 6.334691 4.872583 5.753815 4.900562 6.506170 36 H 6.022762 5.793868 4.352237 6.403366 6.492627 37 H 6.910351 4.664230 5.962941 5.391157 7.550667 38 H 3.711069 5.643497 5.102291 5.563344 3.195961 39 H 4.619177 7.250458 3.371472 7.377844 4.220295 40 H 4.692906 8.503480 2.160547 9.962331 5.997862 41 H 5.606947 9.411275 2.142773 9.805361 5.342005 42 H 1.080416 6.904664 4.870578 8.178609 3.147409 43 H 7.598912 1.079762 9.802724 2.944442 8.502099 44 H 3.131662 8.541803 5.902432 8.587461 1.080221 45 H 9.148720 2.750412 11.338880 2.161120 9.630518 46 H 7.193664 4.020122 8.789931 2.144557 6.896869 47 H 10.856502 5.083085 13.175910 3.404637 10.961764 48 H 9.290957 5.885392 11.076374 3.404059 8.678020 26 27 28 29 30 26 C 0.000000 27 C 2.412726 0.000000 28 C 1.385554 2.787856 0.000000 29 C 2.786372 1.386022 2.423647 0.000000 30 C 2.408484 2.409338 1.399357 1.398883 0.000000 31 C 3.720940 3.722834 2.454352 2.455844 1.435881 32 H 6.807961 6.138668 8.075136 7.516934 8.387211 33 H 5.718913 4.781855 6.787784 6.016594 6.917073 34 H 6.978629 6.316845 8.182789 7.624346 8.468918 35 H 6.199249 4.730590 7.145884 5.910311 7.024068 36 H 7.666260 6.397376 8.729700 7.633859 8.718004 37 H 6.498514 5.637125 7.608750 6.883539 7.779250 38 H 6.920281 5.145114 7.755604 6.216156 7.451857 39 H 8.770513 6.954158 9.648402 8.025152 9.319312 40 H 11.140779 10.190244 12.368432 11.516071 12.542591 41 H 11.187051 9.438269 12.113401 10.512155 11.808677 42 H 9.231468 8.412943 10.340229 9.614189 10.515699 43 H 2.935186 4.300496 4.264966 5.302340 5.289544 44 H 9.786400 8.143599 10.491258 8.972065 10.120487 45 H 1.084627 3.401056 2.132735 3.870826 3.385914 46 H 3.390418 1.083694 3.871465 2.148957 3.396114 47 H 2.148135 3.871909 1.084080 3.405003 2.155291 48 H 3.870501 2.148193 3.404947 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793689 0.000000 33 H 8.229892 3.324477 0.000000 34 H 9.832393 2.600303 1.779573 0.000000 35 H 8.272715 3.058828 4.255732 4.717509 0.000000 36 H 10.003885 2.497819 4.736518 4.539445 1.776681 37 H 9.097530 2.479706 4.891970 4.857299 1.774824 38 H 8.616373 4.034447 2.553451 3.474546 3.463102 39 H 10.468845 4.281097 4.507410 4.623633 3.497844 40 H 13.900864 4.514720 6.141014 4.682638 6.493103 41 H 12.953319 5.773606 6.576035 6.170916 5.545546 42 H 11.793916 4.750598 3.640970 2.545048 6.731797 43 H 6.630688 5.161704 4.657623 5.256106 5.931003 44 H 11.101229 6.907138 4.770761 5.186331 7.115289 45 H 4.585069 6.837379 5.980129 7.034221 6.638008 46 H 4.601957 5.569600 4.236780 5.782650 3.917265 47 H 2.672987 8.953391 7.704786 9.042273 8.149808 48 H 2.675109 8.045866 6.467237 8.129184 6.150798 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967258 4.805648 0.000000 39 H 3.106255 4.656214 2.418255 0.000000 40 H 5.015842 6.213956 6.027248 4.947687 0.000000 41 H 4.496420 6.265202 4.757415 2.498573 4.295686 42 H 6.249175 7.040880 4.525800 5.268845 4.283318 43 H 6.834170 5.632800 6.630848 8.308552 9.340971 44 H 7.179361 8.307598 3.721487 4.599582 6.795800 45 H 7.954377 6.669039 7.476438 9.284414 11.194602 46 H 5.593464 5.068597 4.187257 5.924876 9.419248 47 H 9.702690 8.500468 8.802346 10.710304 13.280716 48 H 7.897189 7.324790 6.270316 7.989289 11.843375 41 42 43 44 45 41 H 0.000000 42 H 6.057121 0.000000 43 H 10.454119 7.573257 0.000000 44 H 5.576935 4.162658 9.346166 0.000000 45 H 11.632316 9.326074 2.300765 10.309537 0.000000 46 H 8.412636 7.795783 4.762627 7.313291 4.292192 47 H 13.167642 11.193273 4.724821 11.461016 2.458074 48 H 10.446737 9.977393 6.318530 8.880071 4.954918 46 47 48 46 H 0.000000 47 H 4.955525 0.000000 48 H 2.483002 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832818 0.0629470 0.0598730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0760334095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0338498715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000009 -0.000005 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2144 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 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 -0.000000179 -0.000000818 -0.000000084 2 9 -0.000000027 -0.000001118 -0.000000488 3 9 -0.000000072 0.000000583 -0.000000421 4 8 -0.000000403 0.000000480 -0.000000044 5 7 0.000001601 -0.000000944 0.000001523 6 7 0.000000915 -0.000000212 -0.000001232 7 7 -0.000001805 -0.000000521 0.000001344 8 7 -0.000001099 -0.000000159 0.000000553 9 7 0.000000610 0.000001178 0.000000212 10 6 0.000000471 -0.000000285 0.000000076 11 6 -0.000000137 -0.000000727 -0.000000523 12 6 -0.000000416 -0.000000449 0.000000738 13 6 -0.000000014 0.000000266 -0.000000164 14 6 -0.000000138 0.000000600 -0.000001301 15 6 0.000000105 -0.000000528 -0.000001139 16 6 0.000000261 -0.000000117 -0.000000103 17 6 -0.000000512 0.000000893 -0.000000536 18 6 -0.000000252 0.000000138 -0.000000272 19 6 -0.000000113 -0.000000272 -0.000000311 20 6 0.000000595 0.000001449 -0.000000134 21 6 0.000000571 -0.000000766 0.000001663 22 6 0.000000365 -0.000002208 -0.000001024 23 6 -0.000000067 0.000000763 -0.000000382 24 6 -0.000000681 0.000000123 -0.000000411 25 6 0.000001016 0.000001898 0.000002782 26 6 -0.000000234 -0.000001250 0.000000079 27 6 -0.000000247 0.000000318 0.000000214 28 6 0.000000786 -0.000000196 0.000000188 29 6 -0.000000620 0.000000787 -0.000000169 30 6 0.000000252 0.000000313 0.000000214 31 6 -0.000000624 0.000000390 0.000000612 32 1 -0.000000182 -0.000000414 -0.000001294 33 1 -0.000000192 -0.000000440 0.000000598 34 1 0.000000257 -0.000001393 0.000000640 35 1 0.000000108 0.000001008 -0.000001276 36 1 0.000000023 0.000000818 -0.000001304 37 1 0.000000003 0.000000403 -0.000001781 38 1 0.000000343 0.000000859 0.000000813 39 1 -0.000000193 0.000001033 0.000000115 40 1 -0.000000074 -0.000000590 -0.000000370 41 1 -0.000000019 0.000001632 0.000000025 42 1 0.000000007 -0.000001392 0.000001550 43 1 -0.000000059 -0.000001816 -0.000000903 44 1 -0.000000069 0.000000519 0.000002517 45 1 -0.000000004 -0.000001180 -0.000001056 46 1 0.000000149 0.000000678 0.000000175 47 1 0.000000036 -0.000000673 -0.000000318 48 1 -0.000000044 0.000001335 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002782 RMS 0.000000824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001379 RMS 0.000000253 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 103 115 127 177 181 189 195 198 199 200 DE= 2.09D-11 DEPred=-3.46D-10 R=-6.04D-02 Trust test=-6.04D-02 RLast= 3.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00251 0.00360 0.00488 0.00515 0.00602 Eigenvalues --- 0.00676 0.01111 0.01241 0.01531 0.01709 Eigenvalues --- 0.01777 0.01838 0.01961 0.01991 0.02104 Eigenvalues --- 0.02150 0.02166 0.02178 0.02183 0.02197 Eigenvalues --- 0.02213 0.02224 0.02240 0.02252 0.02277 Eigenvalues --- 0.02285 0.02289 0.02368 0.02444 0.02492 Eigenvalues --- 0.02526 0.03013 0.03357 0.03904 0.04818 Eigenvalues --- 0.04998 0.05180 0.05434 0.05603 0.05686 Eigenvalues --- 0.05769 0.06205 0.06492 0.07007 0.07990 Eigenvalues --- 0.08286 0.08392 0.09242 0.10055 0.12298 Eigenvalues --- 0.13504 0.14303 0.15275 0.15685 0.15740 Eigenvalues --- 0.15914 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16026 0.16042 0.16140 0.16537 0.16921 Eigenvalues --- 0.17641 0.19244 0.20955 0.21687 0.21925 Eigenvalues --- 0.22475 0.22801 0.22906 0.23573 0.23815 Eigenvalues --- 0.24230 0.24292 0.24549 0.24885 0.25302 Eigenvalues --- 0.25654 0.25908 0.26505 0.27039 0.27201 Eigenvalues --- 0.28402 0.29239 0.29838 0.31377 0.31451 Eigenvalues --- 0.32488 0.33144 0.34009 0.34060 0.34422 Eigenvalues --- 0.34571 0.34635 0.34831 0.34856 0.35285 Eigenvalues --- 0.35420 0.35494 0.35531 0.35642 0.35655 Eigenvalues --- 0.35780 0.35943 0.36128 0.36360 0.36750 Eigenvalues --- 0.37646 0.38960 0.41792 0.42534 0.42848 Eigenvalues --- 0.43032 0.43966 0.44300 0.45994 0.46301 Eigenvalues --- 0.46806 0.47204 0.47534 0.47858 0.48591 Eigenvalues --- 0.48875 0.49612 0.49890 0.51197 0.51671 Eigenvalues --- 0.53124 0.53589 0.55227 0.56326 0.61197 Eigenvalues --- 0.63818 0.67816 1.28333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.31277087D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67185 0.32815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30169 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04046 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 0.00000 -0.00000 0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26942 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 -0.00000 0.00000 0.00000 2.10510 A29 2.03105 -0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 -0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 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0.00000 -3.14128 D116 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13269 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00380 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-8.559797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719662 2.594776 2 9 0 -3.548516 -0.954868 1.778514 3 9 0 -6.994517 -0.945097 -1.383039 4 8 0 -0.814688 0.222622 -1.278003 5 7 0 -2.097983 2.014389 0.698608 6 7 0 1.549819 -1.063078 0.252817 7 7 0 -1.832712 2.723089 -0.422876 8 7 0 -3.638181 3.568430 0.633424 9 7 0 8.612175 1.019608 -1.665217 10 6 0 -1.509666 -0.228770 -0.144014 11 6 0 -0.881537 -1.592032 0.276931 12 6 0 -1.347356 0.810990 0.992416 13 6 0 -2.997371 -0.431831 -0.467397 14 6 0 -0.813216 -2.562878 -0.906241 15 6 0 0.483077 -1.423711 0.893570 16 6 0 -3.942582 -0.781220 0.494742 17 6 0 -3.470295 -0.266401 -1.769015 18 6 0 2.649748 -0.992336 1.080795 19 6 0 -5.287164 -0.959119 0.221153 20 6 0 -4.810803 -0.435672 -2.096724 21 6 0 -3.181698 2.524946 1.303434 22 6 0 2.404310 -1.311043 2.387675 23 6 0 -5.698466 -0.778922 -1.090305 24 6 0 3.943169 -0.575759 0.505411 25 6 0 -2.782897 3.642508 -0.414543 26 6 0 5.141589 -0.713944 1.215406 27 6 0 3.975181 -0.026283 -0.781558 28 6 0 6.343831 -0.303482 0.662326 29 6 0 5.172822 0.385569 -1.344666 30 6 0 6.363304 0.250342 -0.622626 31 6 0 7.607176 0.675763 -1.200166 32 1 0 -1.539501 -2.010864 1.044094 33 1 0 -0.290349 1.069794 1.080975 34 1 0 -1.705046 0.422716 1.945150 35 1 0 -0.146057 -2.170452 -1.674228 36 1 0 -1.805634 -2.709185 -1.339311 37 1 0 -0.434449 -3.531917 -0.572753 38 1 0 -0.993032 1.173814 -1.371678 39 1 0 -2.753550 -0.004748 -2.537699 40 1 0 -5.985371 -1.226463 1.003820 41 1 0 -5.166811 -0.304919 -3.111231 42 1 0 -3.589835 2.111610 2.214410 43 1 0 3.087510 -1.315988 3.223797 44 1 0 -2.853525 4.391710 -1.189518 45 1 0 5.144377 -1.157839 2.205035 46 1 0 3.046720 0.073266 -1.331507 47 1 0 7.268803 -0.414868 1.216626 48 1 0 5.191336 0.813003 -2.340820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740260 4.676584 0.000000 4 O 4.606239 4.266449 6.290063 0.000000 5 N 5.064239 3.476597 6.088338 2.960450 0.000000 6 N 2.560556 5.322826 8.700323 3.096341 4.793327 7 N 5.959184 4.617084 6.404821 2.831952 1.352905 8 N 7.145782 4.666851 5.975202 4.777038 2.188950 9 N 9.352723 12.792195 15.732404 9.468414 11.012935 10 C 3.850634 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367303 2.390660 3.829337 12 C 3.656281 2.929387 6.373151 2.405144 1.448424 13 C 5.007410 2.370958 4.132677 2.418573 2.855251 14 C 3.925568 4.156376 6.407265 2.810199 5.017722 15 C 1.747182 4.154116 7.831120 3.018334 4.303534 16 C 5.225521 1.354072 3.587092 3.732833 3.355523 17 C 6.241872 3.614562 3.609674 2.744537 3.629656 18 C 2.536185 6.237523 9.954123 4.363757 5.632709 19 C 6.530952 2.334156 2.342795 4.862820 4.386410 20 C 7.387511 4.108576 2.353183 4.131899 4.601747 21 C 5.927754 3.531199 5.813426 4.191330 1.341984 22 C 1.717087 5.994503 10.133615 5.113832 5.846545 23 C 7.486025 3.589340 1.339051 4.988948 4.895536 24 C 3.984185 7.608538 11.105658 5.143460 6.575842 25 C 7.091291 5.150878 6.302528 4.039187 2.087818 26 C 4.712210 8.711662 12.413316 6.524682 7.753855 27 C 4.967136 8.001390 11.024531 4.821955 6.575602 28 C 6.085796 9.976407 13.509505 7.435459 8.754316 29 C 6.286281 9.360169 12.239947 5.990098 7.726100 30 C 6.763714 10.269477 13.432747 7.207902 8.743620 31 C 8.195603 11.661087 14.692518 8.434405 9.979347 32 H 2.780064 2.385506 6.064984 3.302415 4.078470 33 H 3.339740 3.898906 7.421389 2.560743 2.075091 34 H 3.322107 2.307355 6.397364 3.349850 2.059536 35 H 4.385151 4.997578 6.963311 2.516121 5.191652 36 H 4.794237 3.979459 5.480733 3.095355 5.152740 37 H 3.836554 4.676221 7.098077 3.839078 5.928339 38 H 5.209725 4.580993 6.364569 0.972290 2.492702 39 H 6.446263 4.490478 4.494808 2.323299 3.870448 40 H 6.937748 2.571416 2.606652 5.834597 5.070312 41 H 8.340400 5.191427 2.595571 4.751841 5.414034 42 H 5.801103 3.097580 5.820391 4.844240 2.129021 43 H 2.454607 6.801183 11.090887 6.153103 6.660129 44 H 8.040600 6.154521 6.757720 4.641765 3.128502 45 H 4.447790 8.705717 12.659869 7.039011 8.048858 46 H 4.889549 7.363859 10.092877 3.864666 5.861509 47 H 6.789964 10.845354 14.507988 8.483654 9.690526 48 H 7.106670 9.822387 12.349222 6.127843 7.988468 6 7 8 9 10 6 N 0.000000 7 N 5.121830 0.000000 8 N 6.964989 2.256122 0.000000 9 N 7.608766 10.655559 12.722086 0.000000 10 C 3.195934 2.982548 4.421958 10.311361 0.000000 11 C 2.488346 4.473783 5.861445 10.036094 1.558918 12 C 3.528847 2.427910 3.602808 10.310131 1.548844 13 C 4.646947 3.363322 4.198158 11.761080 1.535929 14 C 3.029315 5.405040 6.924156 10.111787 2.552272 15 C 1.295592 4.928678 6.478728 8.865632 2.544699 16 C 5.504946 4.192106 4.362493 12.865859 2.575323 17 C 5.470287 3.664808 4.528335 12.151160 2.546784 18 C 1.378549 6.013141 7.780667 6.865787 4.402717 19 C 6.837846 5.089859 4.836095 14.165641 3.864744 20 C 6.809662 4.652802 4.986139 13.508530 3.841014 21 C 6.030337 2.199811 1.321419 12.254565 3.531819 22 C 2.312847 6.490438 7.962308 7.771452 4.785392 23 C 7.377151 5.258668 5.110331 14.434669 4.329455 24 C 2.455485 6.716020 8.641039 5.390403 5.502323 25 C 6.431200 1.322215 1.354708 11.759739 4.084250 26 C 3.734874 7.945944 9.785795 4.831993 6.806071 27 C 2.833241 6.435784 8.537412 4.834921 5.525487 28 C 4.871061 8.785992 10.706684 3.509047 7.895136 29 C 4.216241 7.442527 9.574822 3.511966 6.817230 30 C 5.065679 8.563239 10.612119 2.595417 7.902042 31 C 6.467326 9.690574 11.755324 1.159536 9.222280 32 H 3.326908 4.964704 5.975084 10.935294 2.142044 33 H 2.936189 2.715480 4.201364 9.316600 2.161851 34 H 3.957994 3.303871 3.918310 10.946967 2.197092 35 H 2.795671 5.325169 7.103165 9.321116 2.823316 36 H 4.062463 5.509100 6.830693 11.069818 2.769259 37 H 3.273232 6.411139 7.882492 10.185837 3.500098 38 H 3.756163 2.001385 4.092851 9.610929 1.934247 39 H 5.236987 3.572326 4.858621 11.445097 2.706873 40 H 7.574285 5.905844 5.351401 15.008563 4.727034 41 H 7.550148 5.245217 5.600177 13.917822 4.710083 42 H 6.351577 3.227485 2.150390 12.850409 3.920031 43 H 3.354874 7.336277 8.706462 7.738178 5.801570 44 H 7.157128 2.100975 2.148626 11.960754 4.924213 45 H 4.091574 8.405194 10.096578 5.634336 7.117407 46 H 2.458063 5.626369 7.795192 5.655194 4.718264 47 H 5.835742 9.765875 11.626224 3.488179 8.885240 48 H 4.848431 7.527563 9.715909 3.493031 7.128441 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082933 0.000000 15 C 1.506900 2.890354 3.866468 2.493471 0.000000 16 C 3.174090 3.085127 1.393272 3.863935 4.489801 17 C 3.555961 3.645976 1.394717 3.616388 4.904883 18 C 3.670941 4.385960 5.882263 4.290342 2.217116 19 C 4.451206 4.387507 2.448527 4.884595 5.827836 20 C 4.733976 4.805457 2.437880 4.682196 6.159809 21 C 4.826381 2.529661 3.451427 6.031444 5.402819 22 C 3.915481 4.530427 6.172731 4.771734 2.436427 23 C 5.072798 5.079144 2.793636 5.204042 6.524032 24 C 4.935869 5.490893 7.009862 5.344585 3.583563 25 C 5.611926 3.472435 4.080323 6.529030 6.168008 26 C 6.158719 6.669449 8.315893 6.586322 4.723248 27 C 5.211495 5.672514 6.991398 5.420203 4.117481 28 C 7.349479 7.778519 9.410143 7.667371 5.971333 29 C 6.572348 6.939428 8.257712 6.687167 5.502446 30 C 7.529360 7.897909 9.386782 7.713435 6.299077 31 C 8.909712 9.220052 10.687382 9.026527 7.716496 32 H 1.094018 2.828860 2.627419 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173574 2.617418 34 H 2.742322 1.089220 2.867183 4.223690 3.050081 35 H 2.163913 4.176495 3.550948 1.090368 2.747184 36 H 2.171227 4.247188 2.714187 1.092635 3.446216 37 H 2.164487 4.705741 4.023705 1.092572 2.726993 38 H 3.221839 2.417877 2.722719 3.769859 3.749318 39 H 3.734441 3.886454 2.127910 3.601470 4.925731 40 H 5.168281 5.065820 3.424042 5.673229 6.472394 41 H 5.612474 5.716066 3.422344 5.377188 7.015081 42 H 4.980528 2.865936 3.743286 6.268884 5.552632 43 H 4.951117 5.401031 7.171640 5.816150 3.496374 44 H 6.468723 4.455439 4.879416 7.253234 7.020776 45 H 6.341747 6.891250 8.599828 6.866373 4.849571 46 H 4.559770 5.025213 6.126406 4.693529 3.710010 47 H 8.288353 8.705814 10.403391 8.627835 6.867911 48 H 7.036804 7.339276 8.492011 7.036280 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621695 6.789943 0.000000 19 C 1.383618 2.782380 7.983399 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161110 6.813707 4.212247 4.793779 22 C 6.644316 7.271887 1.367388 7.998527 8.540138 23 C 2.365483 2.384967 8.628552 1.386205 1.385151 24 C 7.888434 7.760680 1.475649 9.242662 9.133606 25 C 4.662728 4.193647 7.295989 5.277352 4.855275 26 C 9.112959 9.125327 2.510954 10.478908 10.492747 27 C 8.055422 7.514508 2.481611 9.363046 8.893299 28 C 10.298864 10.110878 3.780990 11.657810 11.491548 29 C 9.372055 8.678054 3.761302 10.661674 10.045536 30 C 10.417481 9.913672 4.270408 11.743430 11.291777 31 C 11.764031 11.132010 5.706263 13.075052 12.499813 32 H 2.754743 3.832062 4.311445 3.978488 4.800769 33 H 4.136269 4.474361 3.591178 5.461130 5.727015 34 H 2.925698 4.169653 4.659798 4.208705 5.169072 35 H 4.587809 3.832095 4.098126 5.611664 4.994779 36 H 3.412821 2.987129 5.353029 4.197479 3.843641 37 H 4.583980 4.616384 4.323883 5.549632 5.573302 38 H 4.000691 2.892910 4.896599 5.052335 4.206128 39 H 3.348493 1.083080 6.577573 3.865396 2.147660 40 H 2.151834 3.864704 8.638636 1.082374 3.408567 41 H 3.837791 2.163607 8.896304 3.398124 1.083080 42 H 3.383807 4.640786 7.060592 4.035266 5.154152 43 H 7.560152 8.308707 2.211073 8.903841 9.563799 44 H 5.548151 4.734366 8.026724 6.045161 5.287493 45 H 9.254175 9.528919 2.741255 10.620373 10.868866 46 H 7.274316 6.540510 2.666889 8.539918 7.911084 47 H 11.240572 11.147391 4.656993 12.607120 12.525797 48 H 9.695897 8.747339 4.628863 10.931747 10.082736 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793709 8.833713 0.000000 24 C 7.811206 2.540009 9.774902 0.000000 25 C 2.087925 7.700468 5.339124 7.992500 0.000000 26 C 8.931699 3.037011 11.082748 1.399785 9.188736 27 C 7.878888 3.763281 9.707792 1.399729 7.698463 28 C 9.957244 4.417220 12.178451 2.421144 10.001382 29 C 9.021495 4.947073 10.936436 2.420535 8.646748 30 C 9.999529 5.212818 12.114635 2.794989 9.757206 31 C 11.228860 6.624940 13.385376 4.230869 10.833854 32 H 4.830904 4.224761 4.834287 5.692923 5.969445 33 H 3.244511 3.825839 6.113913 4.578405 3.881781 34 H 2.647956 4.482026 5.158035 5.913724 4.134849 35 H 6.334693 4.872578 5.753830 4.900575 6.506169 36 H 6.022772 5.793864 4.352247 6.403377 6.492630 37 H 6.910357 4.664222 5.962945 5.391182 7.550670 38 H 3.711069 5.643508 5.102299 5.563322 3.195962 39 H 4.619195 7.250465 3.371472 7.377847 4.220324 40 H 4.692912 8.503468 2.160548 9.962316 5.997873 41 H 5.606966 9.411277 2.142773 9.805365 5.342037 42 H 1.080417 6.904661 4.870589 8.178555 3.147410 43 H 7.598917 1.079762 9.802718 2.944438 8.502110 44 H 3.131663 8.541811 5.902454 8.587408 1.080221 45 H 9.148733 2.750418 11.338875 2.161119 9.630534 46 H 7.193527 4.020114 8.789919 2.144556 6.896720 47 H 10.856473 5.083087 13.175907 3.404637 10.961737 48 H 9.290804 5.885385 11.076362 3.404059 8.677847 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435881 32 H 6.807959 6.138671 8.075136 7.516938 8.387213 33 H 5.718893 4.781753 6.787746 6.016489 6.916997 34 H 6.978605 6.316765 8.182751 7.624260 8.468852 35 H 6.199242 4.730637 7.145887 5.910358 7.024093 36 H 7.666255 6.397411 8.729704 7.633897 8.718026 37 H 6.498514 5.637189 7.608764 6.883607 7.779294 38 H 6.920274 5.145057 7.755587 6.216093 7.451815 39 H 8.770517 6.954158 9.648407 8.025152 9.319313 40 H 11.140767 10.190221 12.368417 11.516046 12.542570 41 H 11.187054 9.438274 12.113406 10.512161 11.808684 42 H 9.231442 8.412839 10.340181 9.614073 10.515610 43 H 2.935189 4.300486 4.264966 5.302329 5.289536 44 H 9.786378 8.143483 10.491211 8.971928 10.120387 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084080 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229810 3.324484 0.000000 34 H 9.832321 2.600311 1.779572 0.000000 35 H 8.272745 3.058828 4.255720 4.717506 0.000000 36 H 10.003911 2.497819 4.736513 4.539450 1.776682 37 H 9.097580 2.479705 4.891965 4.857301 1.774825 38 H 8.616325 4.034446 2.553446 3.474545 3.463094 39 H 10.468847 4.281082 4.507416 4.623638 3.497839 40 H 13.900841 4.514717 6.141012 4.682636 6.493123 41 H 12.953326 5.773590 6.576040 6.170921 5.545553 42 H 11.793814 4.750610 3.640970 2.545053 6.731802 43 H 6.630680 5.161704 4.657637 5.256103 5.930996 44 H 11.101110 6.907144 4.770758 5.186335 7.115286 45 H 4.585070 6.837373 5.980143 7.034223 6.637978 46 H 4.601958 5.569606 4.236646 5.782549 3.917341 47 H 2.672987 8.953390 7.704765 9.042248 8.149801 48 H 2.675109 8.045871 6.467109 8.129081 6.150863 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967248 4.805643 0.000000 39 H 3.106229 4.656196 2.418272 0.000000 40 H 5.015868 6.213971 6.027252 4.947687 0.000000 41 H 4.496410 6.265192 4.757429 2.498573 4.295687 42 H 6.249189 7.040889 4.525800 5.268859 4.283323 43 H 6.834165 5.632790 6.630862 8.308560 9.340957 44 H 7.179361 8.307598 3.721488 4.599612 6.795812 45 H 7.954352 6.669007 7.476447 9.284417 11.194594 46 H 5.593518 5.068688 4.187173 5.924873 9.419221 47 H 9.702686 8.500468 8.802337 10.710309 13.280704 48 H 7.897242 7.324879 6.270234 7.989287 11.843345 41 42 43 44 45 41 H 0.000000 42 H 6.057137 0.000000 43 H 10.454121 7.573257 0.000000 44 H 5.576970 4.162659 9.346179 0.000000 45 H 11.632315 9.326084 2.300781 10.309555 0.000000 46 H 8.412641 7.795654 4.762614 7.313140 4.292191 47 H 13.167647 11.193242 4.724825 11.460988 2.458077 48 H 10.446746 9.977247 6.318517 8.879889 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832807 0.0629475 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0770279631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0348444340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2774 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2801 2608. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000039 -0.000001207 -0.000000609 2 9 0.000000024 -0.000001004 -0.000000452 3 9 -0.000000026 0.000000705 -0.000000376 4 8 -0.000000223 0.000000642 0.000000066 5 7 0.000000611 -0.000000574 0.000001187 6 7 0.000000356 -0.000000143 -0.000000757 7 7 -0.000000656 0.000000000 0.000001582 8 7 -0.000000482 -0.000000243 0.000001511 9 7 0.000000210 0.000000994 0.000000398 10 6 0.000000168 -0.000000021 0.000000013 11 6 -0.000000049 -0.000000341 -0.000000702 12 6 -0.000000195 -0.000000525 0.000000622 13 6 0.000000044 0.000000260 -0.000000166 14 6 -0.000000043 0.000000495 -0.000001361 15 6 -0.000000039 -0.000000577 -0.000000847 16 6 0.000000106 -0.000000236 -0.000000214 17 6 -0.000000174 0.000000920 -0.000000210 18 6 0.000000027 -0.000000382 -0.000000373 19 6 -0.000000065 -0.000000198 -0.000000391 20 6 0.000000182 0.000001233 -0.000000117 21 6 0.000000211 -0.000000757 0.000001573 22 6 0.000000139 -0.000001559 -0.000000880 23 6 -0.000000045 0.000000609 -0.000000323 24 6 -0.000000249 -0.000000162 -0.000000363 25 6 0.000000462 0.000000661 0.000002320 26 6 -0.000000117 -0.000000858 -0.000000297 27 6 -0.000000069 0.000000358 0.000000160 28 6 0.000000276 -0.000000313 -0.000000061 29 6 -0.000000198 0.000000752 0.000000071 30 6 0.000000059 0.000000328 0.000000145 31 6 -0.000000265 0.000000567 0.000000444 32 1 -0.000000046 -0.000000518 -0.000001113 33 1 -0.000000045 -0.000000567 0.000000615 34 1 0.000000113 -0.000001183 0.000000407 35 1 0.000000015 0.000000935 -0.000001163 36 1 -0.000000013 0.000000741 -0.000001380 37 1 0.000000003 0.000000316 -0.000001826 38 1 0.000000115 0.000000769 0.000000740 39 1 -0.000000064 0.000001301 0.000000101 40 1 -0.000000005 -0.000000588 -0.000000489 41 1 -0.000000040 0.000001679 -0.000000024 42 1 0.000000008 -0.000001286 0.000001360 43 1 -0.000000014 -0.000001776 -0.000000780 44 1 -0.000000051 0.000000597 0.000002503 45 1 0.000000024 -0.000001159 -0.000000767 46 1 0.000000049 0.000000691 0.000000080 47 1 0.000000019 -0.000000633 -0.000000281 48 1 -0.000000012 0.000001257 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002503 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000084 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -6.59D-11 DEPred=-8.56D-11 R= 7.70D-01 Trust test= 7.70D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00251 0.00360 0.00488 0.00515 0.00602 Eigenvalues --- 0.00676 0.01111 0.01241 0.01531 0.01709 Eigenvalues --- 0.01777 0.01838 0.01961 0.01991 0.02104 Eigenvalues --- 0.02150 0.02166 0.02178 0.02183 0.02197 Eigenvalues --- 0.02213 0.02224 0.02240 0.02252 0.02277 Eigenvalues --- 0.02285 0.02289 0.02368 0.02444 0.02492 Eigenvalues --- 0.02526 0.03013 0.03357 0.03904 0.04818 Eigenvalues --- 0.04998 0.05180 0.05434 0.05603 0.05686 Eigenvalues --- 0.05769 0.06205 0.06492 0.07007 0.07990 Eigenvalues --- 0.08286 0.08392 0.09242 0.10055 0.12298 Eigenvalues --- 0.13504 0.14303 0.15275 0.15685 0.15740 Eigenvalues --- 0.15914 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16026 0.16042 0.16140 0.16537 0.16921 Eigenvalues --- 0.17641 0.19244 0.20955 0.21687 0.21925 Eigenvalues --- 0.22475 0.22801 0.22906 0.23573 0.23815 Eigenvalues --- 0.24230 0.24292 0.24549 0.24885 0.25302 Eigenvalues --- 0.25654 0.25908 0.26505 0.27039 0.27201 Eigenvalues --- 0.28402 0.29239 0.29838 0.31377 0.31451 Eigenvalues --- 0.32488 0.33144 0.34009 0.34060 0.34422 Eigenvalues --- 0.34571 0.34635 0.34831 0.34856 0.35285 Eigenvalues --- 0.35420 0.35494 0.35531 0.35642 0.35655 Eigenvalues --- 0.35780 0.35943 0.36128 0.36360 0.36750 Eigenvalues --- 0.37646 0.38960 0.41792 0.42534 0.42848 Eigenvalues --- 0.43032 0.43966 0.44300 0.45994 0.46301 Eigenvalues --- 0.46806 0.47204 0.47534 0.47858 0.48591 Eigenvalues --- 0.48875 0.49612 0.49890 0.51197 0.51671 Eigenvalues --- 0.53124 0.53589 0.55227 0.56326 0.61197 Eigenvalues --- 0.63818 0.67816 1.28333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-5.13910942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51129477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 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0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.019862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719667 2.594773 2 9 0 -3.548511 -0.954868 1.778516 3 9 0 -6.994522 -0.945090 -1.383027 4 8 0 -0.814690 0.222616 -1.278008 5 7 0 -2.097975 2.014387 0.698604 6 7 0 1.549818 -1.063083 0.252815 7 7 0 -1.832703 2.723086 -0.422880 8 7 0 -3.638172 3.568430 0.633417 9 7 0 8.612171 1.019624 -1.665208 10 6 0 -1.509665 -0.228773 -0.144017 11 6 0 -0.881538 -1.592036 0.276928 12 6 0 -1.347352 0.810987 0.992412 13 6 0 -2.997372 -0.431833 -0.467396 14 6 0 -0.813218 -2.562882 -0.906245 15 6 0 0.483076 -1.423716 0.893567 16 6 0 -3.942580 -0.781219 0.494746 17 6 0 -3.470299 -0.266401 -1.769012 18 6 0 2.649747 -0.992341 1.080794 19 6 0 -5.287163 -0.959116 0.221161 20 6 0 -4.810808 -0.435670 -2.096718 21 6 0 -3.181691 2.524946 1.303428 22 6 0 2.404308 -1.311049 2.387674 23 6 0 -5.698469 -0.778917 -1.090297 24 6 0 3.943167 -0.575761 0.505412 25 6 0 -2.782886 3.642508 -0.414549 26 6 0 5.141586 -0.713943 1.215407 27 6 0 3.975179 -0.026282 -0.781557 28 6 0 6.343828 -0.303477 0.662330 29 6 0 5.172820 0.385574 -1.344663 30 6 0 6.363301 0.250349 -0.622621 31 6 0 7.607173 0.675775 -1.200159 32 1 0 -1.539503 -2.010868 1.044090 33 1 0 -0.290344 1.069789 1.080969 34 1 0 -1.705041 0.422714 1.945147 35 1 0 -0.146058 -2.170457 -1.674231 36 1 0 -1.805636 -2.709186 -1.339316 37 1 0 -0.434454 -3.531921 -0.572757 38 1 0 -0.993029 1.173810 -1.371681 39 1 0 -2.753556 -0.004750 -2.537699 40 1 0 -5.985369 -1.226459 1.003829 41 1 0 -5.166819 -0.304915 -3.111224 42 1 0 -3.589830 2.111611 2.214403 43 1 0 3.087506 -1.315993 3.223796 44 1 0 -2.853512 4.391709 -1.189524 45 1 0 5.144375 -1.157839 2.205036 46 1 0 3.046719 0.073265 -1.331506 47 1 0 7.268800 -0.414861 1.216631 48 1 0 5.191334 0.813008 -2.340816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606241 4.266449 6.290062 0.000000 5 N 5.064237 3.476599 6.088338 2.960450 0.000000 6 N 2.560556 5.322822 8.700325 3.096343 4.793323 7 N 5.959182 4.617087 6.404824 2.831951 1.352905 8 N 7.145781 4.666853 5.975198 4.777036 2.188951 9 N 9.352722 12.792187 15.732406 9.468414 11.012920 10 C 3.850633 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126259 6.367303 2.390660 3.829337 12 C 3.656279 2.929387 6.373150 2.405145 1.448424 13 C 5.007407 2.370958 4.132677 2.418573 2.855251 14 C 3.925569 4.156378 6.407269 2.810197 5.017722 15 C 1.747182 4.154112 7.831120 3.018335 4.303533 16 C 5.225516 1.354072 3.587092 3.732832 3.355524 17 C 6.241871 3.614563 3.609674 2.744537 3.629655 18 C 2.536185 6.237517 9.954123 4.363759 5.632703 19 C 6.530947 2.334156 2.342795 4.862820 4.386410 20 C 7.387509 4.108576 2.353183 4.131898 4.601746 21 C 5.927752 3.531200 5.813421 4.191328 1.341984 22 C 1.717087 5.994496 10.133612 5.113834 5.846540 23 C 7.486021 3.589340 1.339051 4.988948 4.895536 24 C 3.984185 7.608532 11.105658 5.143461 6.575834 25 C 7.091289 5.150881 6.302530 4.039185 2.087819 26 C 4.712210 8.711655 12.413316 6.524683 7.753846 27 C 4.967135 8.001385 11.024532 4.821956 6.575592 28 C 6.085796 9.976400 13.509505 7.435460 8.754305 29 C 6.286281 9.360163 12.239949 5.990098 7.726088 30 C 6.763714 10.269470 13.432748 7.207902 8.743607 31 C 8.195603 11.661080 14.692520 8.434405 9.979333 32 H 2.780064 2.385504 6.064982 3.302415 4.078472 33 H 3.339739 3.898905 7.421389 2.560745 2.075090 34 H 3.322103 2.307354 6.397362 3.349850 2.059537 35 H 4.385152 4.997580 6.963317 2.516120 5.191652 36 H 4.794237 3.979463 5.480737 3.095351 5.152740 37 H 3.836556 4.676221 7.098079 3.839077 5.928339 38 H 5.209724 4.580994 6.364573 0.972290 2.492701 39 H 6.446263 4.490478 4.494808 2.323298 3.870447 40 H 6.937741 2.571416 2.606653 5.834597 5.070313 41 H 8.340399 5.191427 2.595570 4.751841 5.414033 42 H 5.801102 3.097580 5.820383 4.844238 2.129021 43 H 2.454607 6.801175 11.090883 6.153105 6.660124 44 H 8.040598 6.154525 6.757724 4.641763 3.128502 45 H 4.447791 8.705710 12.659868 7.039013 8.048850 46 H 4.889548 7.363855 10.092879 3.864667 5.861500 47 H 6.789964 10.845346 14.507988 8.483656 9.690515 48 H 7.106670 9.822382 12.349225 6.127842 7.988456 6 7 8 9 10 6 N 0.000000 7 N 5.121825 0.000000 8 N 6.964985 2.256122 0.000000 9 N 7.608765 10.655542 12.722067 0.000000 10 C 3.195933 2.982548 4.421956 10.311357 0.000000 11 C 2.488347 4.473783 5.861444 10.036094 1.558918 12 C 3.528844 2.427909 3.602808 10.310120 1.548844 13 C 4.646947 3.363324 4.198156 11.761078 1.535929 14 C 3.029316 5.405039 6.924154 10.111791 2.552272 15 C 1.295592 4.928676 6.478726 8.865632 2.544698 16 C 5.504945 4.192109 4.362493 12.865855 2.575323 17 C 5.470289 3.664809 4.528331 12.151161 2.546784 18 C 1.378549 6.013135 7.780662 6.865787 4.402716 19 C 6.837845 5.089863 4.836094 14.165638 3.864744 20 C 6.809664 4.652803 4.986134 13.508533 3.841014 21 C 6.030333 2.199810 1.321419 12.254549 3.531818 22 C 2.312847 6.490433 7.962304 7.771451 4.785390 23 C 7.377152 5.258671 5.110327 14.434670 4.329455 24 C 2.455485 6.716010 8.641030 5.390403 5.502321 25 C 6.431196 1.322215 1.354708 11.759719 4.084249 26 C 3.734874 7.945934 9.785785 4.831994 6.806069 27 C 2.833241 6.435773 8.537401 4.834921 5.525484 28 C 4.871061 8.785979 10.706672 3.509047 7.895134 29 C 4.216240 7.442513 9.574808 3.511966 6.817227 30 C 5.065679 8.563224 10.612104 2.595417 7.902039 31 C 6.467326 9.690558 11.755307 1.159536 9.222276 32 H 3.326908 4.964705 5.975084 10.935295 2.142043 33 H 2.936184 2.715479 4.201364 9.316587 2.161851 34 H 3.957990 3.303872 3.918312 10.946955 2.197092 35 H 2.795671 5.325168 7.103163 9.321120 2.823316 36 H 4.062464 5.509099 6.830691 11.069821 2.769258 37 H 3.273235 6.411138 7.882491 10.185845 3.500098 38 H 3.756161 2.001383 4.092849 9.610921 1.934247 39 H 5.236990 3.572327 4.858615 11.445101 2.706873 40 H 7.574283 5.905848 5.351402 15.008559 4.727034 41 H 7.550151 5.245218 5.600170 13.917828 4.710083 42 H 6.351574 3.227485 2.150390 12.850395 3.920029 43 H 3.354874 7.336272 8.706458 7.738178 5.801569 44 H 7.157123 2.100975 2.148626 11.960733 4.924212 45 H 4.091574 8.405186 10.096570 5.634336 7.117405 46 H 2.458062 5.626359 7.795183 5.655193 4.718262 47 H 5.835742 9.765862 11.626211 3.488179 8.885237 48 H 4.848431 7.527548 9.715894 3.493030 7.128438 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082935 0.000000 15 C 1.506900 2.890352 3.866467 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863937 4.489799 17 C 3.555961 3.645976 1.394717 3.616390 4.904884 18 C 3.670942 4.385955 5.882262 4.290343 2.217115 19 C 4.451205 4.387506 2.448527 4.884598 5.827834 20 C 4.733977 4.805456 2.437880 4.682199 6.159809 21 C 4.826381 2.529661 3.451424 6.031443 5.402818 22 C 3.915480 4.530424 6.172729 4.771735 2.436427 23 C 5.072798 5.079143 2.793636 5.204045 6.524031 24 C 4.935869 5.490886 7.009860 5.344588 3.583563 25 C 5.611926 3.472435 4.080324 6.529029 6.168006 26 C 6.158719 6.669442 8.315891 6.586325 4.723248 27 C 5.211495 5.672506 6.991397 5.420205 4.117480 28 C 7.349479 7.778511 9.410142 7.667375 5.971333 29 C 6.572347 6.939419 8.257710 6.687170 5.502445 30 C 7.529360 7.897899 9.386781 7.713438 6.299076 31 C 8.909712 9.220042 10.687381 9.026531 7.716496 32 H 1.094018 2.828862 2.627417 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173573 2.617416 34 H 2.742322 1.089220 2.867182 4.223691 3.050079 35 H 2.163913 4.176494 3.550951 1.090368 2.747184 36 H 2.171227 4.247188 2.714188 1.092635 3.446216 37 H 2.164487 4.705741 4.023705 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769857 3.749317 39 H 3.734441 3.886454 2.127910 3.601471 4.925733 40 H 5.168281 5.065819 3.424042 5.673232 6.472392 41 H 5.612475 5.716065 3.422344 5.377191 7.015082 42 H 4.980528 2.865936 3.743282 6.268883 5.552631 43 H 4.951116 5.401026 7.171637 5.816152 3.496374 44 H 6.468723 4.455439 4.879418 7.253232 7.020774 45 H 6.341747 6.891244 8.599826 6.866376 4.849572 46 H 4.559769 5.025205 6.126405 4.693530 3.710009 47 H 8.288353 8.705805 10.403389 8.627839 6.867911 48 H 7.036804 7.339267 8.492010 7.036283 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621692 6.789945 0.000000 19 C 1.383619 2.782380 7.983396 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487642 4.161106 6.813702 4.212245 4.793773 22 C 6.644312 7.271886 1.367388 7.998522 8.540138 23 C 2.365483 2.384967 8.628551 1.386205 1.385151 24 C 7.888430 7.760682 1.475649 9.242660 9.133607 25 C 4.662731 4.193647 7.295983 5.277355 4.855275 26 C 9.112956 9.125329 2.510954 10.478905 10.492748 27 C 8.055420 7.514510 2.481610 9.363045 8.893302 28 C 10.298860 10.110880 3.780989 11.657807 11.491550 29 C 9.372051 8.678056 3.761301 10.661672 10.045539 30 C 10.417477 9.913674 4.270408 11.743428 11.291780 31 C 11.764027 11.132011 5.706262 13.075050 12.499815 32 H 2.754741 3.832060 4.311445 3.978486 4.800767 33 H 4.136268 4.474361 3.591172 5.461129 5.727014 34 H 2.925697 4.169652 4.659792 4.208704 5.169070 35 H 4.587813 3.832100 4.098127 5.611668 4.994785 36 H 3.412825 2.987129 5.353030 4.197483 3.843643 37 H 4.583981 4.616385 4.323887 5.549633 5.573303 38 H 4.000693 2.892913 4.896596 5.052337 4.206132 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638632 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383802 4.640779 7.060588 4.035260 5.154143 43 H 7.560147 8.308706 2.211073 8.903835 9.563797 44 H 5.548155 4.734366 8.026718 6.045165 5.287494 45 H 9.254171 9.528920 2.741255 10.620369 10.868867 46 H 7.274314 6.540513 2.666889 8.539917 7.911087 47 H 11.240568 11.147392 4.656993 12.607117 12.525799 48 H 9.695894 8.747341 4.628863 10.931746 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793705 8.833710 0.000000 24 C 7.811198 2.540009 9.774901 0.000000 25 C 2.087925 7.700464 5.339126 7.992490 0.000000 26 C 8.931690 3.037011 11.082747 1.399785 9.188725 27 C 7.878878 3.763281 9.707793 1.399729 7.698451 28 C 9.957233 4.417220 12.178451 2.421144 10.001368 29 C 9.021483 4.947072 10.936437 2.420535 8.646733 30 C 9.999516 5.212817 12.114636 2.794989 9.757190 31 C 11.228845 6.624939 13.385376 4.230869 10.833836 32 H 4.830905 4.224761 4.834284 5.692923 5.969446 33 H 3.244512 3.825835 6.113912 4.578396 3.881780 34 H 2.647958 4.482020 5.158033 5.913716 4.134850 35 H 6.334692 4.872578 5.753836 4.900577 6.506167 36 H 6.022770 5.793865 4.352252 6.403379 6.492629 37 H 6.910357 4.664225 5.962947 5.391187 7.550669 38 H 3.711067 5.643506 5.102302 5.563317 3.195960 39 H 4.619190 7.250467 3.371472 7.377850 4.220322 40 H 4.692911 8.503462 2.160548 9.962312 5.997877 41 H 5.606960 9.411277 2.142773 9.805368 5.342035 42 H 1.080417 6.904658 4.870581 8.178548 3.147410 43 H 7.598912 1.079762 9.802715 2.944438 8.502105 44 H 3.131663 8.541807 5.902457 8.587398 1.080221 45 H 9.148725 2.750418 11.338874 2.161119 9.630525 46 H 7.193518 4.020114 8.789921 2.144556 6.896709 47 H 10.856461 5.083087 13.175906 3.404637 10.961723 48 H 9.290791 5.885385 11.076364 3.404059 8.677831 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435881 32 H 6.807960 6.138671 8.075137 7.516938 8.387213 33 H 5.718885 4.781742 6.787736 6.016477 6.916986 34 H 6.978596 6.316756 8.182742 7.624251 8.468842 35 H 6.199244 4.730639 7.145891 5.910361 7.024097 36 H 7.666258 6.397413 8.729708 7.633899 8.718029 37 H 6.498520 5.637194 7.608771 6.883613 7.779301 38 H 6.920270 5.145051 7.755581 6.216087 7.451809 39 H 8.770521 6.954162 9.648410 8.025155 9.319317 40 H 11.140762 10.190218 12.368412 11.516043 12.542566 41 H 11.187058 9.438279 12.113410 10.512166 11.808688 42 H 9.231434 8.412831 10.340171 9.614062 10.515598 43 H 2.935189 4.300485 4.264965 5.302328 5.289535 44 H 9.786367 8.143470 10.491196 8.971911 10.120370 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084080 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229798 3.324486 0.000000 34 H 9.832310 2.600313 1.779572 0.000000 35 H 8.272748 3.058828 4.255718 4.717506 0.000000 36 H 10.003914 2.497819 4.736512 4.539451 1.776682 37 H 9.097588 2.479704 4.891965 4.857301 1.774825 38 H 8.616317 4.034446 2.553444 3.474544 3.463093 39 H 10.468850 4.281080 4.507416 4.623637 3.497843 40 H 13.900837 4.514714 6.141011 4.682634 6.493127 41 H 12.953331 5.773589 6.576039 6.170919 5.545560 42 H 11.793800 4.750611 3.640971 2.545054 6.731801 43 H 6.630679 5.161704 4.657633 5.256097 5.930996 44 H 11.101091 6.907144 4.770757 5.186335 7.115284 45 H 4.585070 6.837373 5.980136 7.034215 6.637980 46 H 4.601957 5.569605 4.236636 5.782542 3.917342 47 H 2.672987 8.953391 7.704755 9.042238 8.149805 48 H 2.675109 8.045871 6.467097 8.129071 6.150866 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967245 4.805642 0.000000 39 H 3.106227 4.656197 2.418275 0.000000 40 H 5.015873 6.213972 6.027255 4.947688 0.000000 41 H 4.496412 6.265194 4.757432 2.498573 4.295687 42 H 6.249188 7.040889 4.525798 5.268853 4.283318 43 H 6.834166 5.632793 6.630860 8.308562 9.340950 44 H 7.179359 8.307597 3.721486 4.599611 6.795818 45 H 7.954355 6.669012 7.476444 9.284420 11.194588 46 H 5.593518 5.068691 4.187168 5.924877 9.419219 47 H 9.702690 8.500476 8.802332 10.710313 13.280699 48 H 7.897243 7.324885 6.270227 7.989291 11.843343 41 42 43 44 45 41 H 0.000000 42 H 6.057128 0.000000 43 H 10.454121 7.573253 0.000000 44 H 5.576970 4.162660 9.346174 0.000000 45 H 11.632317 9.326077 2.300781 10.309545 0.000000 46 H 8.412646 7.795647 4.762613 7.313128 4.292191 47 H 13.167651 11.193232 4.724824 11.460973 2.458077 48 H 10.446751 9.977236 6.318517 8.879872 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832808 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0774286466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0352451086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2282 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3609 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 -0.000001344 -0.000000730 2 9 -0.000000009 -0.000001001 -0.000000465 3 9 -0.000000004 0.000000682 -0.000000404 4 8 -0.000000060 0.000000719 0.000000187 5 7 0.000000367 -0.000000454 0.000001125 6 7 0.000000178 -0.000000173 -0.000000644 7 7 -0.000000381 0.000000053 0.000001560 8 7 -0.000000288 -0.000000279 0.000001758 9 7 0.000000097 0.000000906 0.000000429 10 6 0.000000094 -0.000000004 -0.000000065 11 6 -0.000000048 -0.000000280 -0.000000748 12 6 -0.000000060 -0.000000513 0.000000521 13 6 -0.000000015 0.000000276 -0.000000116 14 6 -0.000000020 0.000000481 -0.000001329 15 6 0.000000005 -0.000000494 -0.000000824 16 6 0.000000056 -0.000000281 -0.000000248 17 6 -0.000000128 0.000000978 -0.000000135 18 6 -0.000000032 -0.000000440 -0.000000440 19 6 0.000000003 -0.000000165 -0.000000384 20 6 0.000000083 0.000001156 -0.000000122 21 6 0.000000121 -0.000000765 0.000001555 22 6 0.000000112 -0.000001441 -0.000000801 23 6 -0.000000044 0.000000609 -0.000000323 24 6 -0.000000114 -0.000000208 -0.000000312 25 6 0.000000250 0.000000479 0.000002225 26 6 -0.000000115 -0.000000729 -0.000000328 27 6 -0.000000069 0.000000363 0.000000093 28 6 0.000000153 -0.000000394 -0.000000036 29 6 -0.000000209 0.000000747 0.000000077 30 6 -0.000000002 0.000000295 0.000000153 31 6 0.000000008 0.000000678 0.000000330 32 1 -0.000000007 -0.000000568 -0.000001070 33 1 -0.000000039 -0.000000578 0.000000631 34 1 0.000000059 -0.000001142 0.000000374 35 1 0.000000001 0.000000929 -0.000001149 36 1 -0.000000009 0.000000724 -0.000001382 37 1 0.000000005 0.000000321 -0.000001848 38 1 0.000000034 0.000000738 0.000000729 39 1 -0.000000050 0.000001318 0.000000097 40 1 0.000000001 -0.000000575 -0.000000518 41 1 -0.000000033 0.000001663 -0.000000030 42 1 0.000000022 -0.000001254 0.000001331 43 1 0.000000020 -0.000001785 -0.000000738 44 1 -0.000000041 0.000000605 0.000002509 45 1 0.000000032 -0.000001211 -0.000000717 46 1 0.000000024 0.000000740 0.000000089 47 1 0.000000042 -0.000000685 -0.000000292 48 1 -0.000000013 0.000001301 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002509 RMS 0.000000705 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 0.000000064 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 6.37D-12 DEPred=-4.02D-12 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00251 0.00360 0.00488 0.00515 0.00602 Eigenvalues --- 0.00676 0.01111 0.01241 0.01531 0.01709 Eigenvalues --- 0.01777 0.01838 0.01961 0.01991 0.02104 Eigenvalues --- 0.02150 0.02166 0.02178 0.02183 0.02197 Eigenvalues --- 0.02213 0.02224 0.02240 0.02252 0.02277 Eigenvalues --- 0.02285 0.02289 0.02368 0.02444 0.02492 Eigenvalues --- 0.02526 0.03013 0.03357 0.03904 0.04818 Eigenvalues --- 0.04998 0.05180 0.05434 0.05603 0.05686 Eigenvalues --- 0.05769 0.06205 0.06492 0.07007 0.07990 Eigenvalues --- 0.08286 0.08392 0.09242 0.10055 0.12298 Eigenvalues --- 0.13504 0.14303 0.15275 0.15685 0.15740 Eigenvalues --- 0.15914 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16026 0.16042 0.16140 0.16537 0.16921 Eigenvalues --- 0.17641 0.19244 0.20955 0.21687 0.21925 Eigenvalues --- 0.22475 0.22801 0.22906 0.23573 0.23815 Eigenvalues --- 0.24230 0.24292 0.24549 0.24885 0.25302 Eigenvalues --- 0.25654 0.25908 0.26505 0.27039 0.27201 Eigenvalues --- 0.28402 0.29239 0.29838 0.31377 0.31451 Eigenvalues --- 0.32488 0.33144 0.34009 0.34060 0.34422 Eigenvalues --- 0.34571 0.34635 0.34831 0.34856 0.35285 Eigenvalues --- 0.35420 0.35494 0.35531 0.35642 0.35655 Eigenvalues --- 0.35780 0.35943 0.36128 0.36360 0.36750 Eigenvalues --- 0.37646 0.38960 0.41792 0.42534 0.42848 Eigenvalues --- 0.43032 0.43966 0.44300 0.45994 0.46301 Eigenvalues --- 0.46806 0.47204 0.47534 0.47858 0.48591 Eigenvalues --- 0.48875 0.49612 0.49890 0.51197 0.51671 Eigenvalues --- 0.53124 0.53589 0.55227 0.56326 0.61197 Eigenvalues --- 0.63818 0.67816 1.28333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.47243163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51129473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 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2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07776 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09482 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74198 0.00000 0.00000 -0.00000 -0.00000 -0.74198 D7 1.37385 0.00000 0.00000 -0.00000 -0.00000 1.37385 D8 3.03542 0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 0.00000 0.00000 -1.03352 D11 1.04952 0.00000 0.00000 0.00000 0.00000 1.04953 D12 3.11567 0.00000 0.00000 0.00000 0.00000 3.11568 D13 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 D14 -2.23755 0.00000 0.00000 0.00000 0.00000 -2.23755 D15 -0.17140 -0.00000 0.00000 0.00000 0.00000 -0.17140 D16 -0.01814 0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.02636 0.00000 0.00000 0.00000 0.00000 -3.02636 D19 0.11947 -0.00000 0.00000 0.00000 0.00000 0.11947 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D22 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12673 -0.00000 0.00000 -0.00000 -0.00000 -3.12673 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D26 0.01559 -0.00000 0.00000 -0.00000 -0.00000 0.01559 D27 -3.13047 -0.00000 0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00833 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.90221 0.00000 0.00000 -0.00000 -0.00000 -0.90221 D31 1.26399 -0.00000 0.00000 -0.00001 -0.00001 1.26399 D32 -2.97266 0.00000 0.00000 -0.00000 -0.00000 -2.97266 D33 -2.97260 0.00000 0.00000 -0.00000 -0.00000 -2.97261 D34 -0.80640 -0.00000 0.00000 -0.00000 -0.00000 -0.80641 D35 1.24013 0.00000 0.00000 -0.00000 -0.00000 1.24013 D36 1.19358 -0.00000 0.00000 -0.00001 -0.00001 1.19357 D37 -2.92341 -0.00000 0.00000 -0.00001 -0.00001 -2.92341 D38 -0.87687 -0.00000 0.00000 -0.00001 -0.00001 -0.87688 D39 1.23723 -0.00000 0.00000 0.00000 0.00000 1.23724 D40 -0.84653 0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 0.00000 0.00000 0.00000 0.00000 1.20764 D44 -0.89840 0.00000 0.00000 0.00000 0.00000 -0.89839 D45 -0.88317 -0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96694 -0.00000 0.00000 0.00000 0.00000 -2.96693 D47 1.21022 0.00000 0.00000 0.00000 0.00000 1.21023 D48 -3.05757 -0.00000 0.00000 0.00000 0.00000 -3.05756 D49 0.08103 0.00000 0.00000 0.00001 0.00001 0.08104 D50 1.16396 0.00000 0.00000 0.00000 0.00000 1.16396 D51 -1.98063 0.00000 0.00000 0.00001 0.00001 -1.98063 D52 -0.95432 -0.00000 0.00000 0.00000 0.00000 -0.95432 D53 2.18428 0.00000 0.00000 0.00001 0.00001 2.18428 D54 1.11753 0.00000 0.00000 -0.00001 -0.00001 1.11753 D55 -0.98368 0.00000 0.00000 -0.00001 -0.00001 -0.98368 D56 -3.07386 0.00000 0.00000 -0.00001 -0.00001 -3.07386 D57 -1.06752 -0.00000 0.00000 -0.00001 -0.00001 -1.06753 D58 3.11445 -0.00000 0.00000 -0.00001 -0.00001 3.11445 D59 1.02427 -0.00000 0.00000 -0.00001 -0.00001 1.02427 D60 -3.12309 -0.00000 0.00000 -0.00001 -0.00001 -3.12309 D61 1.05889 -0.00000 0.00000 -0.00001 -0.00001 1.05888 D62 -1.03129 -0.00000 0.00000 -0.00001 -0.00001 -1.03130 D63 1.92796 0.00000 0.00000 -0.00001 -0.00001 1.92795 D64 -1.21768 -0.00000 0.00000 -0.00001 -0.00001 -1.21769 D65 -2.17884 0.00000 0.00000 -0.00001 -0.00001 -2.17885 D66 0.95871 -0.00000 0.00000 -0.00001 -0.00001 0.95870 D67 -0.10690 0.00000 0.00000 -0.00001 -0.00001 -0.10691 D68 3.03064 -0.00000 0.00000 -0.00001 -0.00001 3.03064 D69 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D70 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D71 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D74 0.01367 -0.00000 0.00000 -0.00000 -0.00000 0.01366 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D77 3.13821 0.00000 0.00000 0.00000 0.00000 3.13822 D78 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 -0.00000 0.00000 -0.00000 -0.00000 -3.12281 D87 3.13062 0.00000 0.00000 0.00000 0.00000 3.13063 D88 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93455 0.00000 0.00000 0.00002 0.00002 -2.93453 D90 0.20893 0.00000 0.00000 0.00002 0.00002 0.20894 D91 0.22279 0.00000 0.00000 0.00002 0.00002 0.22281 D92 -2.91692 -0.00000 0.00000 0.00001 0.00001 -2.91690 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 -0.00000 0.00000 -0.00000 -0.00000 -3.12965 D102 0.02637 -0.00000 0.00000 -0.00000 -0.00000 0.02637 D103 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11710 D105 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000021 0.000004 NO Predicted change in Energy=-1.031791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749461 -1.719639 2.594780 2 9 0 -3.548520 -0.954865 1.778512 3 9 0 -6.994511 -0.945123 -1.383052 4 8 0 -0.814689 0.222635 -1.277998 5 7 0 -2.097995 2.014394 0.698614 6 7 0 1.549822 -1.063069 0.252818 7 7 0 -1.832731 2.723095 -0.422870 8 7 0 -3.638203 3.568427 0.633431 9 7 0 8.612189 1.019567 -1.665229 10 6 0 -1.509667 -0.228761 -0.144011 11 6 0 -0.881535 -1.592022 0.276933 12 6 0 -1.347364 0.810998 0.992421 13 6 0 -2.997371 -0.431829 -0.467397 14 6 0 -0.813210 -2.562866 -0.906239 15 6 0 0.483079 -1.423697 0.893573 16 6 0 -3.942583 -0.781220 0.494740 17 6 0 -3.470292 -0.266404 -1.769017 18 6 0 2.649751 -0.992325 1.080797 19 6 0 -5.287163 -0.959129 0.221147 20 6 0 -4.810797 -0.435685 -2.096730 21 6 0 -3.181713 2.524945 1.303440 22 6 0 2.404312 -1.311027 2.387678 23 6 0 -5.698462 -0.778938 -1.090314 24 6 0 3.943172 -0.575756 0.505412 25 6 0 -2.782918 3.642511 -0.414535 26 6 0 5.141594 -0.713960 1.215400 27 6 0 3.975185 -0.026270 -0.781554 28 6 0 6.343839 -0.303508 0.662319 29 6 0 5.172829 0.385572 -1.344664 30 6 0 6.363312 0.250325 -0.622630 31 6 0 7.607188 0.675734 -1.200174 32 1 0 -1.539498 -2.010856 1.044095 33 1 0 -0.290358 1.069808 1.080978 34 1 0 -1.705050 0.422721 1.945155 35 1 0 -0.146055 -2.170435 -1.674227 36 1 0 -1.805628 -2.709179 -1.339308 37 1 0 -0.434436 -3.531903 -0.572753 38 1 0 -0.993036 1.173827 -1.371672 39 1 0 -2.753546 -0.004750 -2.537700 40 1 0 -5.985371 -1.226476 1.003811 41 1 0 -5.166803 -0.304937 -3.111239 42 1 0 -3.589847 2.111607 2.214417 43 1 0 3.087511 -1.315969 3.223800 44 1 0 -2.853551 4.391713 -1.189510 45 1 0 5.144381 -1.157864 2.205024 46 1 0 3.046723 0.073293 -1.331497 47 1 0 7.268812 -0.414909 1.216613 48 1 0 5.191344 0.813013 -2.340815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441149 0.000000 3 F 8.740259 4.676584 0.000000 4 O 4.606236 4.266449 6.290063 0.000000 5 N 5.064233 3.476593 6.088345 2.960451 0.000000 6 N 2.560556 5.322832 8.700322 3.096344 4.793337 7 N 5.959179 4.617078 6.404822 2.831952 1.352905 8 N 7.145776 4.666843 5.975210 4.777040 2.188951 9 N 9.352723 12.792207 15.732409 9.468425 11.012969 10 C 3.850630 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126262 6.367300 2.390661 3.829337 12 C 3.656276 2.929386 6.373155 2.405144 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855252 14 C 3.925571 4.156378 6.407256 2.810200 5.017722 15 C 1.747183 4.154120 7.831118 3.018333 4.303536 16 C 5.225521 1.354072 3.587092 3.732833 3.355522 17 C 6.241869 3.614563 3.609674 2.744537 3.629661 18 C 2.536185 6.237529 9.954123 4.363759 5.632718 19 C 6.530952 2.334156 2.342795 4.862820 4.386411 20 C 7.387509 4.108576 2.353183 4.131899 4.601753 21 C 5.927747 3.531192 5.813436 4.191331 1.341984 22 C 1.717087 5.994509 10.133615 5.113831 5.846548 23 C 7.486023 3.589341 1.339051 4.988948 4.895541 24 C 3.984184 7.608545 11.105658 5.143465 6.575858 25 C 7.091286 5.150871 6.302534 4.039189 2.087819 26 C 4.712209 8.711670 12.413316 6.524688 7.753878 27 C 4.967135 8.001397 11.024533 4.821961 6.575616 28 C 6.085795 9.976417 13.509507 7.435468 8.754344 29 C 6.286280 9.360177 12.239950 5.990106 7.726120 30 C 6.763713 10.269487 13.432750 7.207911 8.743646 31 C 8.195603 11.661099 14.692523 8.434416 9.979378 32 H 2.780066 2.385509 6.064981 3.302416 4.078470 33 H 3.339735 3.898906 7.421392 2.560741 2.075090 34 H 3.322099 2.307356 6.397371 3.349850 2.059537 35 H 4.385156 4.997578 6.963298 2.516119 5.191651 36 H 4.794238 3.979458 5.480722 3.095360 5.152742 37 H 3.836558 4.676226 7.098070 3.839078 5.928339 38 H 5.209720 4.580992 6.364572 0.972290 2.492704 39 H 6.446259 4.490478 4.494808 2.323299 3.870455 40 H 6.937749 2.571416 2.606653 5.834597 5.070313 41 H 8.340396 5.191427 2.595570 4.751841 5.414043 42 H 5.801096 3.097575 5.820405 4.844242 2.129021 43 H 2.454607 6.801188 11.090887 6.153102 6.660132 44 H 8.040595 6.154513 6.757723 4.641766 3.128502 45 H 4.447789 8.705725 12.659868 7.039016 8.048883 46 H 4.889548 7.363864 10.092879 3.864670 5.861515 47 H 6.789964 10.845365 14.507990 8.483663 9.690558 48 H 7.106669 9.822396 12.349227 6.127851 7.988486 6 7 8 9 10 6 N 0.000000 7 N 5.121841 0.000000 8 N 6.965000 2.256122 0.000000 9 N 7.608765 10.655600 12.722131 0.000000 10 C 3.195938 2.982547 4.421958 10.311372 0.000000 11 C 2.488347 4.473783 5.861445 10.036094 1.558918 12 C 3.528856 2.427910 3.602809 10.310155 1.548845 13 C 4.646949 3.363319 4.198158 11.761090 1.535929 14 C 3.029311 5.405040 6.924155 10.111777 2.552272 15 C 1.295592 4.928680 6.478730 8.865632 2.544699 16 C 5.504950 4.192101 4.362489 12.865869 2.575323 17 C 5.470287 3.664809 4.528342 12.151166 2.546784 18 C 1.378549 6.013153 7.780678 6.865787 4.402720 19 C 6.837848 5.089856 4.836095 14.165649 3.864744 20 C 6.809660 4.652804 4.986148 13.508535 3.841014 21 C 6.030346 2.199810 1.321419 12.254602 3.531820 22 C 2.312847 6.490443 7.962313 7.771452 4.785392 23 C 7.377150 5.258668 5.110337 14.434675 4.329455 24 C 2.455484 6.716039 8.641058 5.390403 5.502328 25 C 6.431211 1.322214 1.354708 11.759784 4.084250 26 C 3.734871 7.945972 9.785824 4.831994 6.806077 27 C 2.833242 6.435802 8.537429 4.834921 5.525492 28 C 4.871059 8.786025 10.706720 3.509048 7.895145 29 C 4.216241 7.442552 9.574847 3.511967 6.817237 30 C 5.065679 8.563271 10.612153 2.595418 7.902051 31 C 6.467326 9.690611 11.755364 1.159536 9.222290 32 H 3.326908 4.964702 5.975082 10.935294 2.142044 33 H 2.936201 2.715480 4.201364 9.316626 2.161850 34 H 3.958000 3.303872 3.918312 10.946986 2.197093 35 H 2.795669 5.325168 7.103163 9.321107 2.823314 36 H 4.062461 5.509101 6.830693 11.069810 2.769260 37 H 3.273223 6.411138 7.882492 10.185814 3.500098 38 H 3.756168 2.001385 4.092854 9.610948 1.934247 39 H 5.236985 3.572331 4.858630 11.445102 2.706873 40 H 7.574287 5.905841 5.351399 15.008572 4.727035 41 H 7.550145 5.245221 5.600189 13.917825 4.710083 42 H 6.351586 3.227485 2.150391 12.850443 3.920032 43 H 3.354874 7.336281 8.706467 7.738177 5.801571 44 H 7.157139 2.100975 2.148626 11.960805 4.924212 45 H 4.091571 8.405222 10.096609 5.634337 7.117413 46 H 2.458066 5.626378 7.795200 5.655194 4.718268 47 H 5.835740 9.765913 11.626265 3.488179 8.885249 48 H 4.848432 7.527586 9.715932 3.493031 7.128449 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908093 3.082931 0.000000 15 C 1.506901 2.890356 3.866468 2.493470 0.000000 16 C 3.174090 3.085127 1.393272 3.863933 4.489802 17 C 3.555958 3.645979 1.394717 3.616381 4.904881 18 C 3.670941 4.385967 5.882265 4.290339 2.217115 19 C 4.451204 4.387509 2.448527 4.884591 5.827836 20 C 4.733973 4.805460 2.437880 4.682187 6.159806 21 C 4.826381 2.529661 3.451429 6.031444 5.402821 22 C 3.915481 4.530430 6.172732 4.771733 2.436427 23 C 5.072795 5.079147 2.793636 5.204034 6.524030 24 C 4.935869 5.490905 7.009866 5.344580 3.583562 25 C 5.611927 3.472435 4.080322 6.529030 6.168010 26 C 6.158717 6.669467 8.315897 6.586311 4.723247 27 C 5.211497 5.672524 6.991402 5.420202 4.117482 28 C 7.349477 7.778540 9.410150 7.667360 5.971332 29 C 6.572349 6.939443 8.257718 6.687164 5.502446 30 C 7.529360 7.897928 9.386790 7.713426 6.299076 31 C 8.909712 9.220074 10.687391 9.026518 7.716496 32 H 1.094018 2.828860 2.627419 2.153141 2.111453 33 H 2.842765 1.091827 3.461257 4.173575 2.617421 34 H 2.742321 1.089220 2.867186 4.223690 3.050081 35 H 2.163913 4.176494 3.550943 1.090368 2.747185 36 H 2.171227 4.247189 2.714186 1.092635 3.446216 37 H 2.164487 4.705741 4.023704 1.092572 2.726990 38 H 3.221840 2.417877 2.722719 3.769860 3.749318 39 H 3.734437 3.886457 2.127910 3.601462 4.925727 40 H 5.168280 5.065821 3.424042 5.673225 6.472395 41 H 5.612470 5.716070 3.422344 5.377178 7.015077 42 H 4.980529 2.865936 3.743290 6.268884 5.552633 43 H 4.951117 5.401033 7.171641 5.816150 3.496374 44 H 6.468723 4.455439 4.879414 7.253234 7.020778 45 H 6.341742 6.891268 8.599831 6.866359 4.849568 46 H 4.559774 5.025217 6.126410 4.693534 3.710012 47 H 8.288350 8.705837 10.403398 8.627821 6.867909 48 H 7.036807 7.339289 8.492018 7.036279 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621698 6.789943 0.000000 19 C 1.383619 2.782380 7.983401 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487643 4.161118 6.813717 4.212251 4.793789 22 C 6.644319 7.271886 1.367388 7.998529 8.540137 23 C 2.365483 2.384967 8.628552 1.386205 1.385151 24 C 7.888438 7.760682 1.475648 9.242666 9.133606 25 C 4.662725 4.193653 7.296000 5.277351 4.855282 26 C 9.112965 9.125329 2.510953 10.478912 10.492747 27 C 8.055428 7.514511 2.481610 9.363051 8.893301 28 C 10.298871 10.110882 3.780989 11.657816 11.491550 29 C 9.372061 8.678057 3.761301 10.661679 10.045539 30 C 10.417488 9.913676 4.270408 11.743436 11.291780 31 C 11.764040 11.132015 5.706262 13.075060 12.499817 32 H 2.754743 3.832059 4.311445 3.978487 4.800766 33 H 4.136269 4.474362 3.591188 5.461131 5.727016 34 H 2.925702 4.169658 4.659803 4.208711 5.169078 35 H 4.587805 3.832084 4.098126 5.611657 4.994766 36 H 3.412818 2.987123 5.353027 4.197472 3.843632 37 H 4.583981 4.616378 4.323874 5.549630 5.573294 38 H 4.000691 2.892913 4.896603 5.052336 4.206131 39 H 3.348493 1.083079 6.577571 3.865396 2.147660 40 H 2.151835 3.864704 8.638639 1.082374 3.408568 41 H 3.837791 2.163607 8.896301 3.398124 1.083080 42 H 3.383809 4.640795 7.060600 4.035273 5.154164 43 H 7.560155 8.308706 2.211072 8.903843 9.563798 44 H 5.548146 4.734369 8.026736 6.045158 5.287498 45 H 9.254180 9.528919 2.741254 10.620375 10.868865 46 H 7.274320 6.540513 2.666888 8.539921 7.911085 47 H 11.240581 11.147394 4.656993 12.607126 12.525799 48 H 9.695904 8.747344 4.628863 10.931753 10.082740 21 22 23 24 25 21 C 0.000000 22 C 6.862501 0.000000 23 C 4.793717 8.833713 0.000000 24 C 7.811222 2.540008 9.774903 0.000000 25 C 2.087925 7.700473 5.339128 7.992520 0.000000 26 C 8.931724 3.037011 11.082750 1.399785 9.188766 27 C 7.878901 3.763279 9.707795 1.399728 7.698481 28 C 9.957275 4.417220 12.178454 2.421144 10.001418 29 C 9.021516 4.947071 10.936440 2.420534 8.646774 30 C 9.999557 5.212817 12.114640 2.794989 9.757241 31 C 11.228893 6.624939 13.385382 4.230870 10.833895 32 H 4.830903 4.224762 4.834284 5.692923 5.969444 33 H 3.244511 3.825844 6.113915 4.578421 3.881780 34 H 2.647958 4.482026 5.158041 5.913733 4.134851 35 H 6.334692 4.872580 5.753819 4.900573 6.506168 36 H 6.022772 5.793863 4.352238 6.403374 6.492632 37 H 6.910357 4.664218 5.962939 5.391169 7.550670 38 H 3.711072 5.643508 5.102301 5.563330 3.195964 39 H 4.619204 7.250462 3.371471 7.377846 4.220333 40 H 4.692914 8.503471 2.160548 9.962320 5.997871 41 H 5.606979 9.411274 2.142773 9.805363 5.342047 42 H 1.080417 6.904664 4.870601 8.178570 3.147411 43 H 7.598920 1.079762 9.802719 2.944436 8.502114 44 H 3.131663 8.541816 5.902456 8.587430 1.080221 45 H 9.148759 2.750419 11.338875 2.161119 9.630564 46 H 7.193533 4.020112 8.789922 2.144556 6.896728 47 H 10.856508 5.083088 13.175910 3.404638 10.961778 48 H 9.290823 5.885383 11.076367 3.404059 8.677872 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722835 2.454352 2.455845 1.435882 32 H 6.807957 6.138673 8.075134 7.516939 8.387212 33 H 5.718916 4.781764 6.787771 6.016505 6.917020 34 H 6.978618 6.316771 8.182768 7.624271 8.468867 35 H 6.199234 4.730638 7.145879 5.910357 7.024087 36 H 7.666246 6.397413 8.729695 7.633897 8.718020 37 H 6.498493 5.637182 7.608742 6.883595 7.779275 38 H 6.920286 5.145065 7.755602 6.216105 7.451831 39 H 8.770517 6.954159 9.648408 8.025154 9.319316 40 H 11.140772 10.190226 12.368424 11.516052 12.542577 41 H 11.187052 9.438275 12.113406 10.512163 11.808685 42 H 9.231464 8.412852 10.340208 9.614091 10.515635 43 H 2.935190 4.300482 4.264966 5.302325 5.289534 44 H 9.786410 8.143502 10.491250 8.971956 10.120425 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229835 3.324485 0.000000 34 H 9.832339 2.600310 1.779572 0.000000 35 H 8.272737 3.058828 4.255721 4.717505 0.000000 36 H 10.003904 2.497817 4.736515 4.539450 1.776682 37 H 9.097559 2.479706 4.891965 4.857300 1.774825 38 H 8.616343 4.034447 2.553443 3.474545 3.463092 39 H 10.468851 4.281078 4.507417 4.623642 3.497826 40 H 13.900849 4.514716 6.141014 4.682641 6.493116 41 H 12.953328 5.773587 6.576042 6.170927 5.545538 42 H 11.793844 4.750609 3.640969 2.545054 6.731801 43 H 6.630679 5.161705 4.657641 5.256103 5.930998 44 H 11.101156 6.907142 4.770757 5.186336 7.115284 45 H 4.585071 6.837368 5.980167 7.034237 6.637968 46 H 4.601958 5.569609 4.236649 5.782551 3.917348 47 H 2.672987 8.953387 7.704793 9.042267 8.149791 48 H 2.675109 8.045874 6.467122 8.129091 6.150864 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967252 4.805642 0.000000 39 H 3.106224 4.656189 2.418277 0.000000 40 H 5.015861 6.213970 6.027253 4.947687 0.000000 41 H 4.496400 6.265182 4.757432 2.498573 4.295687 42 H 6.249190 7.040890 4.525803 5.268870 4.283328 43 H 6.834164 5.632787 6.630861 8.308558 9.340961 44 H 7.179362 8.307598 3.721489 4.599620 6.795808 45 H 7.954339 6.668981 7.476459 9.284415 11.194597 46 H 5.593526 5.068688 4.187176 5.924875 9.419225 47 H 9.702674 8.500442 8.802354 10.710311 13.280712 48 H 7.897244 7.324871 6.270246 7.989291 11.843352 41 42 43 44 45 41 H 0.000000 42 H 6.057152 0.000000 43 H 10.454119 7.573259 0.000000 44 H 5.576979 4.162660 9.346184 0.000000 45 H 11.632311 9.326107 2.300785 10.309587 0.000000 46 H 8.412642 7.795659 4.762609 7.313148 4.292191 47 H 13.167646 11.193274 4.724826 11.461033 2.458078 48 H 10.446749 9.977264 6.318513 8.879917 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832810 0.0629473 0.0598730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0764192954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0342357727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 3.44D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3063 375. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000004 -0.000001430 -0.000000766 2 9 0.000000052 -0.000000985 -0.000000452 3 9 -0.000000067 0.000000755 -0.000000375 4 8 -0.000000084 0.000000640 0.000000106 5 7 0.000000017 -0.000000510 0.000001215 6 7 -0.000000105 -0.000000141 -0.000000562 7 7 0.000000051 0.000000172 0.000001543 8 7 0.000000105 -0.000000314 0.000002034 9 7 0.000000031 0.000000999 0.000000509 10 6 0.000000037 0.000000074 -0.000000039 11 6 0.000000040 -0.000000202 -0.000000702 12 6 0.000000010 -0.000000595 0.000000489 13 6 -0.000000016 0.000000198 -0.000000050 14 6 -0.000000015 0.000000490 -0.000001321 15 6 0.000000133 -0.000000429 -0.000000929 16 6 0.000000088 -0.000000241 -0.000000323 17 6 -0.000000085 0.000000905 -0.000000156 18 6 -0.000000024 -0.000000641 -0.000000554 19 6 -0.000000081 -0.000000163 -0.000000457 20 6 0.000000053 0.000001198 -0.000000131 21 6 -0.000000058 -0.000000647 0.000001426 22 6 -0.000000005 -0.000001375 -0.000000633 23 6 0.000000046 0.000000558 -0.000000214 24 6 -0.000000038 -0.000000282 -0.000000388 25 6 -0.000000174 0.000000243 0.000002147 26 6 0.000000130 -0.000000699 -0.000000375 27 6 0.000000046 0.000000435 -0.000000054 28 6 0.000000117 -0.000000256 -0.000000394 29 6 0.000000115 0.000000735 0.000000254 30 6 0.000000043 0.000000342 0.000000179 31 6 -0.000000324 0.000000499 0.000000443 32 1 -0.000000026 -0.000000522 -0.000001053 33 1 0.000000058 -0.000000611 0.000000672 34 1 0.000000009 -0.000001094 0.000000340 35 1 0.000000006 0.000000900 -0.000001139 36 1 -0.000000004 0.000000729 -0.000001405 37 1 -0.000000013 0.000000310 -0.000001868 38 1 0.000000004 0.000000729 0.000000747 39 1 -0.000000031 0.000001359 0.000000094 40 1 0.000000024 -0.000000560 -0.000000521 41 1 -0.000000043 0.000001687 -0.000000031 42 1 0.000000039 -0.000001236 0.000001221 43 1 0.000000042 -0.000001746 -0.000000670 44 1 -0.000000005 0.000000603 0.000002514 45 1 0.000000026 -0.000001208 -0.000000648 46 1 -0.000000033 0.000000710 0.000000061 47 1 -0.000000046 -0.000000646 -0.000000276 48 1 -0.000000040 0.000001262 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002514 RMS 0.000000703 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 0.000000061 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -1.09D-11 DEPred=-1.03D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00251 0.00360 0.00488 0.00515 0.00602 Eigenvalues --- 0.00676 0.01111 0.01241 0.01531 0.01709 Eigenvalues --- 0.01777 0.01838 0.01961 0.01991 0.02104 Eigenvalues --- 0.02150 0.02166 0.02178 0.02183 0.02197 Eigenvalues --- 0.02213 0.02224 0.02240 0.02252 0.02277 Eigenvalues --- 0.02285 0.02289 0.02368 0.02444 0.02492 Eigenvalues --- 0.02526 0.03013 0.03357 0.03904 0.04818 Eigenvalues --- 0.04998 0.05180 0.05434 0.05603 0.05686 Eigenvalues --- 0.05769 0.06205 0.06492 0.07007 0.07990 Eigenvalues --- 0.08286 0.08392 0.09242 0.10055 0.12298 Eigenvalues --- 0.13504 0.14303 0.15275 0.15685 0.15740 Eigenvalues --- 0.15914 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16026 0.16042 0.16140 0.16537 0.16921 Eigenvalues --- 0.17641 0.19244 0.20955 0.21687 0.21925 Eigenvalues --- 0.22475 0.22801 0.22906 0.23573 0.23815 Eigenvalues --- 0.24230 0.24292 0.24549 0.24885 0.25302 Eigenvalues --- 0.25654 0.25908 0.26505 0.27039 0.27201 Eigenvalues --- 0.28402 0.29239 0.29838 0.31377 0.31451 Eigenvalues --- 0.32488 0.33144 0.34009 0.34060 0.34422 Eigenvalues --- 0.34571 0.34635 0.34831 0.34856 0.35285 Eigenvalues --- 0.35420 0.35494 0.35531 0.35642 0.35655 Eigenvalues --- 0.35780 0.35943 0.36128 0.36360 0.36750 Eigenvalues --- 0.37646 0.38960 0.41792 0.42534 0.42848 Eigenvalues --- 0.43032 0.43966 0.44300 0.45994 0.46301 Eigenvalues --- 0.46806 0.47204 0.47534 0.47858 0.48591 Eigenvalues --- 0.48875 0.49612 0.49890 0.51197 0.51671 Eigenvalues --- 0.53124 0.53589 0.55227 0.56326 0.61197 Eigenvalues --- 0.63818 0.67816 1.28333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.65454993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51129476D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 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-0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 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0.00000 -0.00000 -0.00000 -0.00568 D121 0.00380 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.243846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719680 2.594771 2 9 0 -3.548507 -0.954859 1.778521 3 9 0 -6.994527 -0.945083 -1.383013 4 8 0 -0.814692 0.222602 -1.278017 5 7 0 -2.097964 2.014386 0.698592 6 7 0 1.549815 -1.063088 0.252814 7 7 0 -1.832694 2.723079 -0.422897 8 7 0 -3.638152 3.568439 0.633406 9 7 0 8.612161 1.019656 -1.665195 10 6 0 -1.509664 -0.228780 -0.144022 11 6 0 -0.881541 -1.592043 0.276927 12 6 0 -1.347344 0.810984 0.992403 13 6 0 -2.997372 -0.431835 -0.467395 14 6 0 -0.813223 -2.562892 -0.906242 15 6 0 0.483074 -1.423724 0.893566 16 6 0 -3.942579 -0.781213 0.494751 17 6 0 -3.470303 -0.266408 -1.769012 18 6 0 2.649744 -0.992347 1.080794 19 6 0 -5.287164 -0.959108 0.221171 20 6 0 -4.810814 -0.435673 -2.096712 21 6 0 -3.181673 2.524955 1.303419 22 6 0 2.404306 -1.311061 2.387672 23 6 0 -5.698473 -0.778913 -1.090287 24 6 0 3.943163 -0.575761 0.505413 25 6 0 -2.782870 3.642506 -0.414564 26 6 0 5.141585 -0.713959 1.215402 27 6 0 3.975171 -0.026260 -0.781546 28 6 0 6.343825 -0.303485 0.662328 29 6 0 5.172811 0.385604 -1.344649 30 6 0 6.363294 0.250364 -0.622613 31 6 0 7.607164 0.675799 -1.200148 32 1 0 -1.539507 -2.010871 1.044090 33 1 0 -0.290335 1.069783 1.080956 34 1 0 -1.705032 0.422716 1.945141 35 1 0 -0.146060 -2.170472 -1.674229 36 1 0 -1.805641 -2.709194 -1.339315 37 1 0 -0.434462 -3.531932 -0.572752 38 1 0 -0.993025 1.173797 -1.371692 39 1 0 -2.753561 -0.004764 -2.537701 40 1 0 -5.985369 -1.226444 1.003842 41 1 0 -5.166827 -0.304923 -3.111217 42 1 0 -3.589810 2.111626 2.214399 43 1 0 3.087505 -1.316006 3.223794 44 1 0 -2.853496 4.391705 -1.189542 45 1 0 5.144376 -1.157875 2.205021 46 1 0 3.046709 0.073298 -1.331490 47 1 0 7.268799 -0.414881 1.216623 48 1 0 5.191322 0.813057 -2.340794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606247 4.266449 6.290062 0.000000 5 N 5.064242 3.476598 6.088338 2.960450 0.000000 6 N 2.560557 5.322817 8.700324 3.096342 4.793314 7 N 5.959188 4.617085 6.404823 2.831950 1.352905 8 N 7.145786 4.666855 5.975205 4.777037 2.188951 9 N 9.352722 12.792175 15.732404 9.468408 11.012890 10 C 3.850636 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126259 6.367304 2.390661 3.829337 12 C 3.656284 2.929385 6.373150 2.405145 1.448424 13 C 5.007407 2.370958 4.132677 2.418573 2.855252 14 C 3.925566 4.156381 6.407273 2.810196 5.017722 15 C 1.747183 4.154109 7.831119 3.018338 4.303530 16 C 5.225515 1.354072 3.587092 3.732832 3.355523 17 C 6.241872 3.614563 3.609674 2.744536 3.629657 18 C 2.536185 6.237511 9.954121 4.363760 5.632695 19 C 6.530944 2.334156 2.342795 4.862820 4.386410 20 C 7.387509 4.108576 2.353183 4.131898 4.601746 21 C 5.927756 3.531202 5.813427 4.191329 1.341984 22 C 1.717087 5.994491 10.133610 5.113839 5.846539 23 C 7.486019 3.589340 1.339051 4.988947 4.895536 24 C 3.984185 7.608524 11.105656 5.143461 6.575819 25 C 7.091295 5.150882 6.302533 4.039186 2.087819 26 C 4.712210 8.711649 12.413315 6.524685 7.753839 27 C 4.967134 8.001373 11.024530 4.821950 6.575562 28 C 6.085796 9.976393 13.509504 7.435460 8.754293 29 C 6.286280 9.360150 12.239947 5.990091 7.726055 30 C 6.763713 10.269460 13.432746 7.207898 8.743583 31 C 8.195602 11.661068 14.692518 8.434400 9.979306 32 H 2.780064 2.385504 6.064979 3.302415 4.078472 33 H 3.339746 3.898904 7.421388 2.560745 2.075090 34 H 3.322106 2.307352 6.397362 3.349850 2.059537 35 H 4.385148 4.997583 6.963324 2.516119 5.191651 36 H 4.794235 3.979469 5.480742 3.095347 5.152740 37 H 3.836551 4.676223 7.098082 3.839076 5.928339 38 H 5.209729 4.580993 6.364574 0.972290 2.492700 39 H 6.446265 4.490478 4.494808 2.323298 3.870448 40 H 6.937738 2.571416 2.606653 5.834597 5.070313 41 H 8.340398 5.191427 2.595570 4.751840 5.414034 42 H 5.801104 3.097583 5.820390 4.844240 2.129021 43 H 2.454607 6.801169 11.090880 6.153110 6.660124 44 H 8.040604 6.154525 6.757727 4.641763 3.128502 45 H 4.447791 8.705707 12.659867 7.039017 8.048854 46 H 4.889547 7.363840 10.092877 3.864656 5.861460 47 H 6.789965 10.845341 14.507987 8.483657 9.690508 48 H 7.106668 9.822367 12.349223 6.127833 7.988414 6 7 8 9 10 6 N 0.000000 7 N 5.121817 0.000000 8 N 6.964976 2.256122 0.000000 9 N 7.608765 10.655513 12.722029 0.000000 10 C 3.195929 2.982547 4.421959 10.311349 0.000000 11 C 2.488347 4.473782 5.861446 10.036094 1.558918 12 C 3.528834 2.427909 3.602809 10.310098 1.548844 13 C 4.646945 3.363323 4.198161 11.761072 1.535929 14 C 3.029319 5.405038 6.924158 10.111801 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504942 4.192107 4.362496 12.865847 2.575323 17 C 5.470289 3.664809 4.528337 12.151160 2.546784 18 C 1.378549 6.013129 7.780652 6.865787 4.402713 19 C 6.837843 5.089861 4.836099 14.165632 3.864744 20 C 6.809664 4.652802 4.986140 13.508532 3.841014 21 C 6.030323 2.199810 1.321419 12.254514 3.531820 22 C 2.312847 6.490435 7.962302 7.771450 4.785391 23 C 7.377151 5.258669 5.110334 14.434667 4.329455 24 C 2.455485 6.715997 8.641013 5.390403 5.502316 25 C 6.431187 1.322215 1.354708 11.759684 4.084251 26 C 3.734872 7.945930 9.785776 4.831993 6.806067 27 C 2.833242 6.435743 8.537367 4.834920 5.525475 28 C 4.871060 8.785970 10.706656 3.509047 7.895130 29 C 4.216241 7.442480 9.574769 3.511966 6.817217 30 C 5.065679 8.563201 10.612074 2.595417 7.902031 31 C 6.467326 9.690531 11.755272 1.159536 9.222268 32 H 3.326909 4.964704 5.975087 10.935295 2.142043 33 H 2.936172 2.715479 4.201364 9.316560 2.161850 34 H 3.957980 3.303872 3.918313 10.946932 2.197092 35 H 2.795674 5.325167 7.103166 9.321129 2.823317 36 H 4.062466 5.509097 6.830695 11.069830 2.769257 37 H 3.273242 6.411136 7.882494 10.185862 3.500098 38 H 3.756156 2.001382 4.092850 9.610906 1.934247 39 H 5.236991 3.572327 4.858622 11.445101 2.706873 40 H 7.574281 5.905846 5.351406 15.008551 4.727034 41 H 7.550153 5.245217 5.600177 13.917830 4.710083 42 H 6.351564 3.227485 2.150390 12.850359 3.920032 43 H 3.354874 7.336274 8.706456 7.738175 5.801570 44 H 7.157115 2.100975 2.148626 11.960696 4.924213 45 H 4.091572 8.405192 10.096573 5.634336 7.117406 46 H 2.458065 5.626317 7.795138 5.655193 4.718249 47 H 5.835741 9.765858 11.626201 3.488178 8.885235 48 H 4.848432 7.527504 9.715843 3.493030 7.128426 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174090 3.085125 1.393272 3.863940 4.489797 17 C 3.555961 3.645976 1.394717 3.616391 4.904884 18 C 3.670941 4.385947 5.882260 4.290345 2.217115 19 C 4.451206 4.387506 2.448527 4.884602 5.827832 20 C 4.733977 4.805456 2.437880 4.682202 6.159809 21 C 4.826382 2.529662 3.451428 6.031447 5.402816 22 C 3.915480 4.530422 6.172728 4.771734 2.436427 23 C 5.072798 5.079143 2.793636 5.204049 6.524030 24 C 4.935869 5.490873 7.009857 5.344592 3.583562 25 C 5.611927 3.472435 4.080326 6.529030 6.168005 26 C 6.158718 6.669436 8.315890 6.586323 4.723248 27 C 5.211496 5.672481 6.991391 5.420218 4.117481 28 C 7.349478 7.778501 9.410139 7.667377 5.971333 29 C 6.572349 6.939393 8.257704 6.687183 5.502445 30 C 7.529360 7.897880 9.386776 7.713445 6.299076 31 C 8.909712 9.220021 10.687375 9.026539 7.716496 32 H 1.094018 2.828862 2.627415 2.153141 2.111453 33 H 2.842763 1.091827 3.461256 4.173571 2.617414 34 H 2.742322 1.089221 2.867182 4.223691 3.050075 35 H 2.163913 4.176492 3.550955 1.090368 2.747183 36 H 2.171226 4.247188 2.714191 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726995 38 H 3.221839 2.417875 2.722722 3.769856 3.749317 39 H 3.734440 3.886455 2.127910 3.601470 4.925733 40 H 5.168281 5.065818 3.424042 5.673237 6.472390 41 H 5.612475 5.716065 3.422344 5.377194 7.015083 42 H 4.980530 2.865937 3.743287 6.268888 5.552628 43 H 4.951116 5.401026 7.171637 5.816150 3.496374 44 H 6.468723 4.455439 4.879420 7.253233 7.020773 45 H 6.341744 6.891246 8.599826 6.866368 4.849570 46 H 4.559772 5.025173 6.126397 4.693550 3.710010 47 H 8.288352 8.705799 10.403388 8.627837 6.867911 48 H 7.036806 7.339235 8.492002 7.036301 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621688 6.789945 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487645 4.161111 6.813692 4.212249 4.793778 22 C 6.644309 7.271887 1.367388 7.998519 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888425 7.760682 1.475648 9.242656 9.133607 25 C 4.662733 4.193651 7.295975 5.277357 4.855279 26 C 9.112952 9.125329 2.510954 10.478902 10.492748 27 C 8.055412 7.514509 2.481610 9.363039 8.893301 28 C 10.298856 10.110880 3.780990 11.657803 11.491551 29 C 9.372043 8.678054 3.761301 10.661665 10.045539 30 C 10.417470 9.913673 4.270407 11.743422 11.291780 31 C 11.764019 11.132010 5.706262 13.075044 12.499815 32 H 2.754739 3.832057 4.311445 3.978484 4.800764 33 H 4.136268 4.474362 3.591162 5.461128 5.727014 34 H 2.925696 4.169652 4.659782 4.208703 5.169070 35 H 4.587817 3.832105 4.098128 5.611674 4.994791 36 H 3.412831 2.987129 5.353031 4.197490 3.843645 37 H 4.583983 4.616385 4.323891 5.549636 5.573305 38 H 4.000693 2.892916 4.896594 5.052338 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638628 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383808 4.640785 7.060576 4.035266 5.154150 43 H 7.560144 8.308707 2.211073 8.903831 9.563797 44 H 5.548155 4.734369 8.026711 6.045167 5.287497 45 H 9.254169 9.528921 2.741254 10.620367 10.868867 46 H 7.274304 6.540510 2.666888 8.539910 7.911086 47 H 11.240565 11.147393 4.656993 12.607114 12.525800 48 H 9.695884 8.747339 4.628862 10.931739 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862491 0.000000 23 C 4.793710 8.833708 0.000000 24 C 7.811180 2.540009 9.774900 0.000000 25 C 2.087925 7.700464 5.339129 7.992475 0.000000 26 C 8.931681 3.037012 11.082746 1.399785 9.188719 27 C 7.878845 3.763279 9.707790 1.399728 7.698418 28 C 9.957218 4.417220 12.178449 2.421144 10.001355 29 C 9.021446 4.947071 10.936434 2.420534 8.646694 30 C 9.999488 5.212816 12.114633 2.794989 9.757163 31 C 11.228813 6.624938 13.385374 4.230869 10.833804 32 H 4.830908 4.224761 4.834282 5.692924 5.969447 33 H 3.244511 3.825835 6.113912 4.578381 3.881780 34 H 2.647959 4.482016 5.158033 5.913702 4.134851 35 H 6.334695 4.872576 5.753843 4.900580 6.506169 36 H 6.022775 5.793864 4.352257 6.403382 6.492630 37 H 6.910359 4.664223 5.962949 5.391195 7.550670 38 H 3.711068 5.643509 5.102304 5.563311 3.195961 39 H 4.619195 7.250469 3.371472 7.377851 4.220327 40 H 4.692914 8.503457 2.160548 9.962307 5.997879 41 H 5.606965 9.411278 2.142773 9.805370 5.342040 42 H 1.080417 6.904652 4.870588 8.178530 3.147410 43 H 7.598909 1.079762 9.802712 2.944437 8.502106 44 H 3.131663 8.541807 5.902460 8.587383 1.080221 45 H 9.148727 2.750420 11.338872 2.161119 9.630530 46 H 7.193477 4.020112 8.789917 2.144556 6.896665 47 H 10.856451 5.083088 13.175905 3.404638 10.961715 48 H 9.290745 5.885383 11.076361 3.404059 8.677781 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138672 8.075137 7.516939 8.387213 33 H 5.718878 4.781712 6.787724 6.016446 6.916963 34 H 6.978589 6.316732 8.182730 7.624225 8.468822 35 H 6.199241 4.730652 7.145891 5.910375 7.024104 36 H 7.666256 6.397424 8.729709 7.633911 8.718036 37 H 6.498520 5.637215 7.608776 6.883634 7.779315 38 H 6.920268 5.145035 7.755577 6.216069 7.451797 39 H 8.770522 6.954162 9.648412 8.025156 9.319318 40 H 11.140758 10.190211 12.368408 11.516035 12.542559 41 H 11.187059 9.438281 12.113412 10.512169 11.808691 42 H 9.231423 8.412798 10.340154 9.614025 10.515570 43 H 2.935190 4.300482 4.264966 5.302325 5.289533 44 H 9.786361 8.143437 10.491184 8.971872 10.120342 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229773 3.324487 0.000000 34 H 9.832288 2.600314 1.779572 0.000000 35 H 8.272757 3.058828 4.255714 4.717505 0.000000 36 H 10.003922 2.497820 4.736510 4.539453 1.776682 37 H 9.097603 2.479704 4.891963 4.857301 1.774825 38 H 8.616304 4.034446 2.553443 3.474544 3.463092 39 H 10.468851 4.281077 4.507417 4.623638 3.497846 40 H 13.900829 4.514713 6.141010 4.682633 6.493133 41 H 12.953333 5.773585 6.576040 6.170919 5.545566 42 H 11.793768 4.750614 3.640970 2.545055 6.731805 43 H 6.630677 5.161704 4.657634 5.256093 5.930994 44 H 11.101057 6.907145 4.770756 5.186336 7.115285 45 H 4.585070 6.837372 5.980139 7.034215 6.637970 46 H 4.601957 5.569607 4.236595 5.782511 3.917365 47 H 2.672986 8.953391 7.704748 9.042231 8.149801 48 H 2.675109 8.045873 6.467059 8.129041 6.150886 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805641 0.000000 39 H 3.106223 4.656196 2.418278 0.000000 40 H 5.015880 6.213975 6.027256 4.947688 0.000000 41 H 4.496413 6.265195 4.757434 2.498573 4.295687 42 H 6.249195 7.040893 4.525799 5.268859 4.283323 43 H 6.834165 5.632792 6.630863 8.308564 9.340945 44 H 7.179359 8.307597 3.721486 4.599615 6.795819 45 H 7.954347 6.669003 7.476447 9.284421 11.194585 46 H 5.593535 5.068720 4.187143 5.924877 9.419211 47 H 9.702688 8.500476 8.802330 10.710314 13.280695 48 H 7.897260 7.324913 6.270203 7.989291 11.843335 41 42 43 44 45 41 H 0.000000 42 H 6.057135 0.000000 43 H 10.454122 7.573247 0.000000 44 H 5.576975 4.162660 9.346175 0.000000 45 H 11.632318 9.326077 2.300787 10.309551 0.000000 46 H 8.412648 7.795607 4.762609 7.313084 4.292191 47 H 13.167653 11.193220 4.724826 11.460966 2.458078 48 H 10.446755 9.977191 6.318513 8.879820 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778420242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356584887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3478 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000096 -0.000001337 -0.000000978 2 9 0.000000012 -0.000001018 -0.000000285 3 9 0.000000048 0.000000699 -0.000000363 4 8 0.000000016 0.000000666 0.000000245 5 7 -0.000000093 -0.000000230 0.000001365 6 7 0.000000248 -0.000000184 -0.000000666 7 7 -0.000000020 0.000000227 0.000001530 8 7 -0.000000159 -0.000000583 0.000002112 9 7 0.000000032 0.000000831 0.000000457 10 6 -0.000000014 0.000000015 -0.000000086 11 6 -0.000000070 -0.000000157 -0.000000924 12 6 0.000000005 -0.000000528 0.000000574 13 6 0.000000007 0.000000280 -0.000000251 14 6 -0.000000022 0.000000481 -0.000001354 15 6 -0.000000246 -0.000000632 -0.000000482 16 6 -0.000000077 -0.000000298 -0.000000476 17 6 0.000000004 0.000000990 0.000000046 18 6 0.000000159 -0.000000517 -0.000000303 19 6 0.000000037 -0.000000148 -0.000000358 20 6 -0.000000023 0.000001089 -0.000000092 21 6 0.000000089 -0.000000827 0.000001499 22 6 0.000000064 -0.000001305 -0.000000808 23 6 -0.000000081 0.000000600 -0.000000352 24 6 0.000000019 -0.000000249 -0.000000231 25 6 0.000000174 0.000000350 0.000002001 26 6 -0.000000140 -0.000000687 -0.000000387 27 6 -0.000000041 0.000000407 0.000000042 28 6 -0.000000062 -0.000000467 0.000000051 29 6 -0.000000183 0.000000724 0.000000127 30 6 0.000000043 0.000000376 -0.000000015 31 6 0.000000075 0.000000753 0.000000310 32 1 0.000000067 -0.000000630 -0.000001019 33 1 -0.000000025 -0.000000577 0.000000630 34 1 0.000000059 -0.000001069 0.000000281 35 1 -0.000000031 0.000000913 -0.000001126 36 1 0.000000005 0.000000720 -0.000001383 37 1 0.000000011 0.000000291 -0.000001866 38 1 -0.000000010 0.000000761 0.000000669 39 1 -0.000000049 0.000001365 0.000000102 40 1 0.000000010 -0.000000589 -0.000000548 41 1 -0.000000045 0.000001673 -0.000000063 42 1 0.000000048 -0.000001186 0.000001191 43 1 0.000000006 -0.000001783 -0.000000779 44 1 -0.000000030 0.000000686 0.000002443 45 1 0.000000034 -0.000001202 -0.000000680 46 1 -0.000000002 0.000000733 0.000000054 47 1 0.000000077 -0.000000700 -0.000000249 48 1 -0.000000024 0.000001276 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000077 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -1.82D-11 DEPred=-1.24D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00251 0.00360 0.00488 0.00515 0.00602 Eigenvalues --- 0.00676 0.01111 0.01241 0.01531 0.01709 Eigenvalues --- 0.01777 0.01838 0.01961 0.01991 0.02104 Eigenvalues --- 0.02150 0.02166 0.02178 0.02183 0.02197 Eigenvalues --- 0.02213 0.02224 0.02240 0.02252 0.02277 Eigenvalues --- 0.02285 0.02289 0.02368 0.02444 0.02492 Eigenvalues --- 0.02526 0.03013 0.03357 0.03904 0.04818 Eigenvalues --- 0.04998 0.05180 0.05434 0.05603 0.05686 Eigenvalues --- 0.05769 0.06205 0.06492 0.07007 0.07990 Eigenvalues --- 0.08286 0.08392 0.09242 0.10055 0.12298 Eigenvalues --- 0.13504 0.14303 0.15275 0.15685 0.15740 Eigenvalues --- 0.15914 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16026 0.16042 0.16140 0.16537 0.16921 Eigenvalues --- 0.17641 0.19244 0.20955 0.21687 0.21925 Eigenvalues --- 0.22475 0.22801 0.22906 0.23573 0.23815 Eigenvalues --- 0.24230 0.24292 0.24549 0.24885 0.25302 Eigenvalues --- 0.25654 0.25908 0.26505 0.27039 0.27201 Eigenvalues --- 0.28402 0.29239 0.29838 0.31377 0.31451 Eigenvalues --- 0.32488 0.33144 0.34009 0.34060 0.34422 Eigenvalues --- 0.34571 0.34635 0.34831 0.34856 0.35285 Eigenvalues --- 0.35420 0.35494 0.35531 0.35642 0.35655 Eigenvalues --- 0.35780 0.35943 0.36128 0.36360 0.36750 Eigenvalues --- 0.37646 0.38960 0.41792 0.42534 0.42848 Eigenvalues --- 0.43032 0.43966 0.44300 0.45994 0.46301 Eigenvalues --- 0.46806 0.47204 0.47534 0.47858 0.48591 Eigenvalues --- 0.48875 0.49612 0.49890 0.51197 0.51671 Eigenvalues --- 0.53124 0.53589 0.55227 0.56326 0.61197 Eigenvalues --- 0.63818 0.67816 1.28333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.18475846D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51129475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 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-0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.521540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749461 -1.719615 2.594785 2 9 0 -3.548522 -0.954873 1.778510 3 9 0 -6.994506 -0.945137 -1.383062 4 8 0 -0.814690 0.222648 -1.277991 5 7 0 -2.098008 2.014397 0.698623 6 7 0 1.549826 -1.063064 0.252819 7 7 0 -1.832739 2.723105 -0.422857 8 7 0 -3.638228 3.568417 0.633432 9 7 0 8.612201 1.019533 -1.665240 10 6 0 -1.509669 -0.228754 -0.144007 11 6 0 -0.881532 -1.592013 0.276935 12 6 0 -1.347372 0.811004 0.992428 13 6 0 -2.997371 -0.431827 -0.467397 14 6 0 -0.813203 -2.562855 -0.906240 15 6 0 0.483082 -1.423686 0.893575 16 6 0 -3.942583 -0.781226 0.494737 17 6 0 -3.470290 -0.266400 -1.769017 18 6 0 2.649754 -0.992317 1.080798 19 6 0 -5.287162 -0.959140 0.221141 20 6 0 -4.810794 -0.435686 -2.096734 21 6 0 -3.181736 2.524936 1.303441 22 6 0 2.404313 -1.311007 2.387681 23 6 0 -5.698459 -0.778946 -1.090321 24 6 0 3.943177 -0.575755 0.505411 25 6 0 -2.782934 3.642514 -0.414526 26 6 0 5.141599 -0.713963 1.215398 27 6 0 3.975192 -0.026274 -0.781557 28 6 0 6.343845 -0.303520 0.662314 29 6 0 5.172837 0.385560 -1.344670 30 6 0 6.363320 0.250309 -0.622636 31 6 0 7.607198 0.675708 -1.200183 32 1 0 -1.539494 -2.010852 1.044096 33 1 0 -0.290368 1.069818 1.080989 34 1 0 -1.705059 0.422722 1.945161 35 1 0 -0.146051 -2.170420 -1.674227 36 1 0 -1.805622 -2.709171 -1.339308 37 1 0 -0.434426 -3.531891 -0.572755 38 1 0 -0.993039 1.173840 -1.371662 39 1 0 -2.753543 -0.004741 -2.537698 40 1 0 -5.985371 -1.226492 1.003803 41 1 0 -5.166797 -0.304937 -3.111243 42 1 0 -3.589875 2.111591 2.214412 43 1 0 3.087512 -1.315944 3.223804 44 1 0 -2.853565 4.391718 -1.189499 45 1 0 5.144384 -1.157865 2.205024 46 1 0 3.046730 0.073292 -1.331500 47 1 0 7.268819 -0.414925 1.216608 48 1 0 5.191353 0.812997 -2.340822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441148 0.000000 3 F 8.740259 4.676584 0.000000 4 O 4.606229 4.266450 6.290063 0.000000 5 N 5.064223 3.476594 6.088345 2.960451 0.000000 6 N 2.560556 5.322837 8.700324 3.096348 4.793350 7 N 5.959168 4.617082 6.404829 2.831954 1.352905 8 N 7.145768 4.666840 5.975200 4.777036 2.188951 9 N 9.352722 12.792219 15.732414 9.468435 11.013000 10 C 3.850625 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126262 6.367299 2.390660 3.829338 12 C 3.656267 2.929387 6.373155 2.405144 1.448424 13 C 5.007405 2.370958 4.132677 2.418573 2.855252 14 C 3.925576 4.156375 6.407252 2.810200 5.017722 15 C 1.747183 4.154122 7.831118 3.018332 4.303538 16 C 5.225520 1.354072 3.587092 3.732833 3.355523 17 C 6.241867 3.614563 3.609674 2.744537 3.629661 18 C 2.536185 6.237534 9.954125 4.363760 5.632729 19 C 6.530952 2.334156 2.342795 4.862820 4.386412 20 C 7.387507 4.108576 2.353183 4.131899 4.601753 21 C 5.927739 3.531189 5.813426 4.191328 1.341984 22 C 1.717087 5.994512 10.133616 5.113828 5.846549 23 C 7.486022 3.589340 1.339051 4.988948 4.895541 24 C 3.984184 7.608553 11.105661 5.143469 6.575876 25 C 7.091276 5.150873 6.302534 4.039188 2.087819 26 C 4.712209 8.711678 12.413319 6.524692 7.753896 27 C 4.967134 8.001407 11.024536 4.821968 6.575639 28 C 6.085795 9.976427 13.509510 7.435473 8.754367 29 C 6.286280 9.360188 12.239954 5.990114 7.726147 30 C 6.763713 10.269498 13.432754 7.207919 8.743673 31 C 8.195603 11.661111 14.692527 8.434425 9.979408 32 H 2.780066 2.385509 6.064982 3.302416 4.078470 33 H 3.339724 3.898907 7.421392 2.560742 2.075090 34 H 3.322091 2.307357 6.397371 3.349850 2.059537 35 H 4.385161 4.997576 6.963292 2.516119 5.191651 36 H 4.794242 3.979454 5.480717 3.095362 5.152741 37 H 3.836567 4.676224 7.098067 3.839077 5.928340 38 H 5.209711 4.580993 6.364574 0.972290 2.492704 39 H 6.446256 4.490478 4.494808 2.323299 3.870454 40 H 6.937749 2.571416 2.606653 5.834598 5.070314 41 H 8.340395 5.191427 2.595570 4.751841 5.414042 42 H 5.801091 3.097566 5.820388 4.844237 2.129021 43 H 2.454607 6.801191 11.090889 6.153097 6.660130 44 H 8.040584 6.154516 6.757727 4.641766 3.128502 45 H 4.447789 8.705731 12.659869 7.039018 8.048897 46 H 4.889547 7.363874 10.092883 3.864678 5.861537 47 H 6.789964 10.845374 14.507993 8.483669 9.690581 48 H 7.106669 9.822407 12.349232 6.127861 7.988515 6 7 8 9 10 6 N 0.000000 7 N 5.121852 0.000000 8 N 6.965012 2.256122 0.000000 9 N 7.608765 10.655630 12.722174 0.000000 10 C 3.195943 2.982549 4.421954 10.311383 0.000000 11 C 2.488347 4.473785 5.861442 10.036094 1.558918 12 C 3.528868 2.427909 3.602808 10.310178 1.548845 13 C 4.646953 3.363323 4.198151 11.761098 1.535929 14 C 3.029306 5.405042 6.924149 10.111767 2.552272 15 C 1.295593 4.928681 6.478731 8.865632 2.544699 16 C 5.504954 4.192106 4.362483 12.865878 2.575323 17 C 5.470289 3.664814 4.528331 12.151172 2.546784 18 C 1.378549 6.013159 7.780691 6.865787 4.402724 19 C 6.837851 5.089862 4.836087 14.165658 3.864744 20 C 6.809661 4.652809 4.986136 13.508539 3.841014 21 C 6.030359 2.199810 1.321419 12.254642 3.531815 22 C 2.312847 6.490439 7.962316 7.771451 4.785392 23 C 7.377152 5.258674 5.110326 14.434681 4.329455 24 C 2.455484 6.716053 8.641080 5.390403 5.502335 25 C 6.431222 1.322215 1.354708 11.759822 4.084249 26 C 3.734871 7.945987 9.785848 4.831994 6.806083 27 C 2.833243 6.435822 8.537456 4.834921 5.525501 28 C 4.871059 8.786045 10.706751 3.509048 7.895152 29 C 4.216241 7.442577 9.574880 3.511967 6.817247 30 C 5.065678 8.563295 10.612187 2.595417 7.902060 31 C 6.467325 9.690639 11.755403 1.159536 9.222300 32 H 3.326908 4.964704 5.975079 10.935293 2.142044 33 H 2.936216 2.715478 4.201365 9.316653 2.161850 34 H 3.958012 3.303872 3.918312 10.947010 2.197093 35 H 2.795665 5.325169 7.103157 9.321097 2.823313 36 H 4.062458 5.509105 6.830685 11.069801 2.769260 37 H 3.273214 6.411140 7.882487 10.185796 3.500098 38 H 3.756174 2.001388 4.092851 9.610964 1.934247 39 H 5.236986 3.572335 4.858620 11.445106 2.706873 40 H 7.574291 5.905847 5.351393 15.008581 4.727035 41 H 7.550146 5.245226 5.600177 13.917828 4.710083 42 H 6.351599 3.227485 2.150390 12.850484 3.920026 43 H 3.354874 7.336275 8.706468 7.738177 5.801569 44 H 7.157149 2.100975 2.148626 11.960843 4.924212 45 H 4.091569 8.405233 10.096629 5.634337 7.117416 46 H 2.458067 5.626398 7.795224 5.655194 4.718278 47 H 5.835739 9.765932 11.626297 3.488179 8.885256 48 H 4.848433 7.527615 9.715968 3.493031 7.128460 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908094 3.082929 0.000000 15 C 1.506901 2.890358 3.866469 2.493470 0.000000 16 C 3.174090 3.085128 1.393272 3.863930 4.489804 17 C 3.555958 3.645979 1.394716 3.616379 4.904881 18 C 3.670942 4.385977 5.882268 4.290336 2.217116 19 C 4.451204 4.387509 2.448527 4.884587 5.827837 20 C 4.733973 4.805460 2.437880 4.682185 6.159806 21 C 4.826378 2.529661 3.451420 6.031439 5.402823 22 C 3.915481 4.530431 6.172732 4.771734 2.436428 23 C 5.072795 5.079147 2.793636 5.204031 6.524030 24 C 4.935869 5.490920 7.009870 5.344575 3.583562 25 C 5.611926 3.472435 4.080322 6.529029 6.168011 26 C 6.158716 6.669481 8.315902 6.586305 4.723246 27 C 5.211498 5.672543 6.991409 5.420195 4.117482 28 C 7.349476 7.778558 9.410156 7.667353 5.971332 29 C 6.572350 6.939464 8.257725 6.687156 5.502446 30 C 7.529360 7.897948 9.386797 7.713418 6.299076 31 C 8.909712 9.220096 10.687399 9.026508 7.716496 32 H 1.094018 2.828860 2.627420 2.153141 2.111452 33 H 2.842766 1.091827 3.461257 4.173577 2.617424 34 H 2.742322 1.089220 2.867186 4.223690 3.050084 35 H 2.163913 4.176495 3.550940 1.090368 2.747186 36 H 2.171226 4.247189 2.714183 1.092635 3.446215 37 H 2.164487 4.705741 4.023703 1.092572 2.726990 38 H 3.221839 2.417876 2.722721 3.769860 3.749316 39 H 3.734437 3.886457 2.127910 3.601461 4.925727 40 H 5.168280 5.065822 3.424042 5.673222 6.472396 41 H 5.612470 5.716069 3.422343 5.377175 7.015077 42 H 4.980524 2.865936 3.743278 6.268876 5.552636 43 H 4.951117 5.401032 7.171640 5.816152 3.496374 44 H 6.468723 4.455439 4.879415 7.253233 7.020779 45 H 6.341741 6.891280 8.599834 6.866353 4.849567 46 H 4.559775 5.025236 6.126416 4.693528 3.710013 47 H 8.288349 8.705854 10.403404 8.627813 6.867909 48 H 7.036808 7.339311 8.492027 7.036271 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621702 6.789944 0.000000 19 C 1.383619 2.782380 7.983405 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487635 4.161108 6.813730 4.212242 4.793777 22 C 6.644321 7.271885 1.367388 7.998531 8.540137 23 C 2.365483 2.384967 8.628554 1.386205 1.385151 24 C 7.888444 7.760684 1.475648 9.242670 9.133608 25 C 4.662726 4.193651 7.296009 5.277352 4.855281 26 C 9.112970 9.125331 2.510953 10.478917 10.492748 27 C 8.055435 7.514515 2.481610 9.363057 8.893304 28 C 10.298878 10.110885 3.780989 11.657821 11.491553 29 C 9.372070 8.678062 3.761301 10.661686 10.045543 30 C 10.417496 9.913681 4.270407 11.743443 11.291784 31 C 11.764049 11.132020 5.706262 13.075068 12.499821 32 H 2.754744 3.832061 4.311445 3.978488 4.800767 33 H 4.136270 4.474362 3.591200 5.461132 5.727016 34 H 2.925702 4.169658 4.659813 4.208711 5.169078 35 H 4.587801 3.832080 4.098124 5.611652 4.994761 36 H 3.412813 2.987122 5.353025 4.197467 3.843630 37 H 4.583979 4.616377 4.323869 5.549627 5.573293 38 H 4.000692 2.892914 4.896605 5.052338 4.206133 39 H 3.348493 1.083079 6.577571 3.865396 2.147660 40 H 2.151835 3.864704 8.638643 1.082374 3.408567 41 H 3.837791 2.163607 8.896301 3.398124 1.083080 42 H 3.383795 4.640781 7.060616 4.035257 5.154147 43 H 7.560157 8.308704 2.211072 8.903845 9.563797 44 H 5.548149 4.734369 8.026743 6.045161 5.287499 45 H 9.254184 9.528920 2.741253 10.620378 10.868865 46 H 7.274328 6.540517 2.666888 8.539928 7.911089 47 H 11.240587 11.147397 4.656993 12.607132 12.525801 48 H 9.695913 8.747349 4.628862 10.931761 10.082745 21 22 23 24 25 21 C 0.000000 22 C 6.862506 0.000000 23 C 4.793707 8.833714 0.000000 24 C 7.811244 2.540008 9.774906 0.000000 25 C 2.087925 7.700472 5.339128 7.992537 0.000000 26 C 8.931748 3.037012 11.082752 1.399785 9.188784 27 C 7.878927 3.763279 9.707799 1.399728 7.698504 28 C 9.957304 4.417220 12.178458 2.421144 10.001443 29 C 9.021547 4.947071 10.936445 2.420534 8.646803 30 C 9.999590 5.212816 12.114644 2.794989 9.757271 31 C 11.228930 6.624939 13.385387 4.230869 10.833930 32 H 4.830900 4.224762 4.834285 5.692922 5.969444 33 H 3.244513 3.825844 6.113915 4.578439 3.881780 34 H 2.647958 4.482029 5.158042 5.913748 4.134851 35 H 6.334687 4.872581 5.753814 4.900568 6.506166 36 H 6.022764 5.793864 4.352234 6.403369 6.492631 37 H 6.910353 4.664220 5.962937 5.391158 7.550669 38 H 3.711069 5.643503 5.102303 5.563337 3.195964 39 H 4.619195 7.250460 3.371471 7.377848 4.220330 40 H 4.692906 8.503474 2.160548 9.962325 5.997873 41 H 5.606967 9.411273 2.142773 9.805364 5.342045 42 H 1.080417 6.904672 4.870583 8.178594 3.147411 43 H 7.598923 1.079762 9.802720 2.944436 8.502111 44 H 3.131663 8.541814 5.902459 8.587445 1.080221 45 H 9.148779 2.750419 11.338876 2.161119 9.630579 46 H 7.193557 4.020111 8.789926 2.144556 6.896750 47 H 10.856538 5.083088 13.175914 3.404638 10.961803 48 H 9.290856 5.885383 11.076373 3.404059 8.677905 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807955 6.138673 8.075133 7.516939 8.387211 33 H 5.718933 4.781787 6.787792 6.016530 6.917044 34 H 6.978633 6.316789 8.182785 7.624291 8.468887 35 H 6.199229 4.730630 7.145873 5.910348 7.024079 36 H 7.666240 6.397408 8.729688 7.633890 8.718013 37 H 6.498481 5.637169 7.608728 6.883580 7.779259 38 H 6.920293 5.145076 7.755612 6.216119 7.451843 39 H 8.770518 6.954162 9.648411 8.025158 9.319320 40 H 11.140777 10.190232 12.368430 11.516060 12.542584 41 H 11.187053 9.438276 12.113407 10.512165 11.808687 42 H 9.231490 8.412879 10.340240 9.614123 10.515670 43 H 2.935191 4.300481 4.264966 5.302324 5.289534 44 H 9.786427 8.143524 10.491274 8.971985 10.120454 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084080 3.405005 2.155292 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229861 3.324485 0.000000 34 H 9.832361 2.600310 1.779572 0.000000 35 H 8.272728 3.058828 4.255724 4.717506 0.000000 36 H 10.003896 2.497817 4.736516 4.539449 1.776682 37 H 9.097542 2.479706 4.891967 4.857301 1.774825 38 H 8.616357 4.034447 2.553442 3.474545 3.463092 39 H 10.468855 4.281080 4.507417 4.623642 3.497822 40 H 13.900858 4.514717 6.141014 4.682642 6.493112 41 H 12.953331 5.773588 6.576042 6.170927 5.545533 42 H 11.793882 4.750603 3.640973 2.545055 6.731794 43 H 6.630678 5.161706 4.657638 5.256104 5.931000 44 H 11.101190 6.907143 4.770756 5.186336 7.115283 45 H 4.585071 6.837365 5.980180 7.034249 6.637964 46 H 4.601958 5.569611 4.236672 5.782569 3.917341 47 H 2.672987 8.953385 7.704814 9.042285 8.149784 48 H 2.675109 8.045874 6.467149 8.129112 6.150854 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967254 4.805642 0.000000 39 H 3.106225 4.656188 2.418278 0.000000 40 H 5.015855 6.213967 6.027255 4.947687 0.000000 41 H 4.496398 6.265181 4.757434 2.498573 4.295687 42 H 6.249178 7.040884 4.525800 5.268857 4.283313 43 H 6.834166 5.632790 6.630854 8.308555 9.340964 44 H 7.179363 8.307598 3.721490 4.599619 6.795812 45 H 7.954333 6.668971 7.476463 9.284415 11.194601 46 H 5.593521 5.068677 4.187189 5.924878 9.419232 47 H 9.702666 8.500428 8.802364 10.710313 13.280718 48 H 7.897237 7.324855 6.270262 7.989296 11.843361 41 42 43 44 45 41 H 0.000000 42 H 6.057135 0.000000 43 H 10.454118 7.573267 0.000000 44 H 5.576980 4.162660 9.346178 0.000000 45 H 11.632311 9.326131 2.300788 10.309600 0.000000 46 H 8.412644 7.795683 4.762608 7.313170 4.292191 47 H 13.167647 11.193307 4.724827 11.461057 2.458078 48 H 10.446751 9.977298 6.318512 8.879950 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832815 0.0629472 0.0598730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0760395973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0338560627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2313 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000015 -0.000001497 -0.000000740 2 9 0.000000067 -0.000000948 -0.000000554 3 9 -0.000000070 0.000000777 -0.000000393 4 8 -0.000000071 0.000000728 0.000000124 5 7 0.000000157 -0.000000629 0.000000983 6 7 -0.000000245 -0.000000112 -0.000000557 7 7 -0.000000005 0.000000115 0.000001597 8 7 0.000000099 -0.000000069 0.000002000 9 7 -0.000000046 0.000001010 0.000000541 10 6 0.000000043 0.000000105 -0.000000028 11 6 0.000000070 -0.000000194 -0.000000655 12 6 -0.000000005 -0.000000601 0.000000459 13 6 -0.000000025 0.000000174 0.000000100 14 6 0.000000010 0.000000472 -0.000001313 15 6 0.000000241 -0.000000371 -0.000000992 16 6 0.000000121 -0.000000266 -0.000000228 17 6 -0.000000108 0.000000910 -0.000000202 18 6 -0.000000081 -0.000000652 -0.000000623 19 6 -0.000000034 -0.000000145 -0.000000442 20 6 0.000000027 0.000001201 -0.000000172 21 6 -0.000000031 -0.000000591 0.000001402 22 6 -0.000000056 -0.000001366 -0.000000591 23 6 0.000000019 0.000000531 -0.000000216 24 6 -0.000000023 -0.000000310 -0.000000397 25 6 -0.000000212 0.000000099 0.000002207 26 6 0.000000142 -0.000000684 -0.000000399 27 6 0.000000028 0.000000434 -0.000000035 28 6 0.000000129 -0.000000271 -0.000000412 29 6 0.000000111 0.000000762 0.000000242 30 6 -0.000000060 0.000000283 0.000000274 31 6 -0.000000120 0.000000539 0.000000361 32 1 -0.000000057 -0.000000509 -0.000001038 33 1 0.000000040 -0.000000636 0.000000654 34 1 -0.000000004 -0.000001116 0.000000362 35 1 0.000000010 0.000000892 -0.000001140 36 1 -0.000000022 0.000000717 -0.000001421 37 1 -0.000000016 0.000000313 -0.000001868 38 1 0.000000006 0.000000713 0.000000757 39 1 -0.000000016 0.000001372 0.000000063 40 1 0.000000026 -0.000000548 -0.000000529 41 1 -0.000000036 0.000001688 -0.000000030 42 1 0.000000012 -0.000001275 0.000001307 43 1 0.000000063 -0.000001753 -0.000000633 44 1 -0.000000012 0.000000567 0.000002552 45 1 0.000000029 -0.000001217 -0.000000633 46 1 -0.000000037 0.000000714 0.000000059 47 1 -0.000000043 -0.000000636 -0.000000287 48 1 -0.000000029 0.000001283 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000089 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 2.96D-11 DEPred=-2.52D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00251 0.00360 0.00488 0.00515 0.00602 Eigenvalues --- 0.00676 0.01111 0.01241 0.01531 0.01709 Eigenvalues --- 0.01777 0.01838 0.01961 0.01991 0.02104 Eigenvalues --- 0.02150 0.02166 0.02178 0.02183 0.02197 Eigenvalues --- 0.02213 0.02224 0.02240 0.02252 0.02277 Eigenvalues --- 0.02285 0.02289 0.02368 0.02444 0.02492 Eigenvalues --- 0.02526 0.03013 0.03357 0.03904 0.04818 Eigenvalues --- 0.04998 0.05180 0.05434 0.05603 0.05686 Eigenvalues --- 0.05769 0.06205 0.06492 0.07007 0.07990 Eigenvalues --- 0.08286 0.08392 0.09242 0.10055 0.12298 Eigenvalues --- 0.13504 0.14303 0.15275 0.15685 0.15740 Eigenvalues --- 0.15914 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16026 0.16042 0.16140 0.16537 0.16921 Eigenvalues --- 0.17641 0.19244 0.20955 0.21687 0.21925 Eigenvalues --- 0.22475 0.22801 0.22906 0.23573 0.23815 Eigenvalues --- 0.24230 0.24292 0.24549 0.24885 0.25302 Eigenvalues --- 0.25654 0.25908 0.26505 0.27039 0.27201 Eigenvalues --- 0.28402 0.29239 0.29838 0.31377 0.31451 Eigenvalues --- 0.32488 0.33144 0.34009 0.34060 0.34422 Eigenvalues --- 0.34571 0.34635 0.34831 0.34856 0.35285 Eigenvalues --- 0.35420 0.35494 0.35531 0.35642 0.35655 Eigenvalues --- 0.35780 0.35943 0.36128 0.36360 0.36750 Eigenvalues --- 0.37646 0.38960 0.41792 0.42534 0.42848 Eigenvalues --- 0.43032 0.43966 0.44300 0.45994 0.46301 Eigenvalues --- 0.46806 0.47204 0.47534 0.47858 0.48591 Eigenvalues --- 0.48875 0.49612 0.49890 0.51197 0.51671 Eigenvalues --- 0.53124 0.53589 0.55227 0.56326 0.61197 Eigenvalues --- 0.63818 0.67816 1.28333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.61550900D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51129473D-03 Quartic linear search produced a step of -0.77791. Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55883 -0.00000 -0.00000 0.00000 0.00000 2.55883 R4 2.53044 0.00000 0.00000 -0.00000 0.00000 2.53044 R5 2.65416 0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 -0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 -0.00000 1.95432 A7 1.79069 0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 0.00000 0.00000 2.14703 A28 2.10511 0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 -0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 0.00000 2.18258 A39 2.08224 -0.00000 -0.00000 0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 0.00000 -0.00000 2.13231 A43 2.05625 0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 -0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 0.00000 -0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 -0.00000 0.00000 2.12330 A51 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 -0.00000 0.00000 2.21321 A57 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 -0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 -0.00000 0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 0.00000 2.12325 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 0.00000 -0.00000 2.07777 A66 2.00485 0.00000 0.00000 -0.00000 0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 -0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 0.00000 0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 -0.00000 0.00000 -0.00000 2.08962 A76 2.10111 0.00000 -0.00000 0.00000 -0.00000 2.10111 A77 2.09243 0.00000 0.00000 -0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 -0.00000 0.00000 -0.00000 2.10042 A80 2.09191 -0.00000 -0.00000 0.00000 0.00000 2.09191 A81 2.09483 0.00000 0.00000 -0.00000 0.00000 2.09483 A82 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 -0.00000 0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D1 0.00690 0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 -0.00000 -0.00000 0.00000 0.00000 3.12240 D5 -2.82730 0.00000 0.00000 0.00000 0.00001 -2.82729 D6 -0.74198 0.00000 0.00000 0.00000 0.00001 -0.74197 D7 1.37385 -0.00000 0.00000 0.00000 0.00001 1.37386 D8 3.03542 0.00000 0.00000 0.00000 0.00001 3.03543 D9 0.01182 -0.00000 -0.00000 0.00000 -0.00000 0.01182 D10 -1.03352 0.00000 0.00000 -0.00000 0.00000 -1.03352 D11 1.04952 0.00000 0.00000 -0.00000 0.00000 1.04952 D12 3.11567 0.00000 0.00000 -0.00000 0.00000 3.11567 D13 1.96258 0.00000 0.00001 0.00000 0.00001 1.96259 D14 -2.23756 0.00000 0.00001 0.00000 0.00001 -2.23755 D15 -0.17141 0.00000 0.00001 0.00000 0.00001 -0.17140 D16 -0.01814 -0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02636 -0.00000 -0.00001 -0.00000 -0.00001 -3.02637 D19 0.11948 -0.00000 -0.00001 -0.00000 -0.00001 0.11947 D20 -0.00572 -0.00000 -0.00000 0.00000 0.00000 -0.00572 D21 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D22 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D23 -3.12673 0.00000 0.00001 -0.00000 0.00000 -3.12673 D24 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 -0.00000 0.00000 3.13375 D26 0.01559 0.00000 0.00000 -0.00000 -0.00000 0.01559 D27 -3.13047 0.00000 0.00000 -0.00000 0.00000 -3.13047 D28 -0.00833 -0.00000 -0.00000 0.00000 -0.00000 -0.00833 D29 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D30 -0.90222 0.00000 0.00001 0.00000 0.00001 -0.90220 D31 1.26399 0.00000 0.00001 0.00000 0.00001 1.26400 D32 -2.97267 0.00000 0.00001 0.00000 0.00001 -2.97265 D33 -2.97261 0.00000 0.00001 0.00000 0.00001 -2.97260 D34 -0.80641 0.00000 0.00001 0.00000 0.00001 -0.80640 D35 1.24013 0.00000 0.00001 0.00000 0.00001 1.24013 D36 1.19357 0.00000 0.00001 0.00000 0.00001 1.19358 D37 -2.92341 0.00000 0.00001 0.00000 0.00001 -2.92340 D38 -0.87688 0.00000 0.00001 0.00000 0.00001 -0.87687 D39 1.23724 -0.00000 -0.00000 -0.00000 -0.00001 1.23723 D40 -0.84653 0.00000 -0.00000 -0.00000 -0.00001 -0.84653 D41 -2.95256 0.00000 -0.00000 -0.00000 -0.00001 -2.95256 D42 -2.99179 -0.00000 -0.00000 -0.00000 -0.00000 -2.99179 D43 1.20764 -0.00000 -0.00000 -0.00000 -0.00001 1.20763 D44 -0.89839 -0.00000 -0.00000 -0.00000 -0.00001 -0.89840 D45 -0.88317 -0.00000 -0.00000 -0.00000 -0.00001 -0.88317 D46 -2.96693 0.00000 -0.00000 -0.00000 -0.00001 -2.96694 D47 1.21023 0.00000 -0.00000 -0.00000 -0.00001 1.21022 D48 -3.05756 0.00000 0.00000 -0.00000 -0.00000 -3.05757 D49 0.08104 0.00000 -0.00000 -0.00000 -0.00001 0.08103 D50 1.16396 0.00000 -0.00000 -0.00000 -0.00000 1.16396 D51 -1.98063 -0.00000 -0.00000 -0.00000 -0.00001 -1.98063 D52 -0.95432 0.00000 0.00000 -0.00000 -0.00000 -0.95432 D53 2.18428 -0.00000 -0.00000 -0.00000 -0.00001 2.18428 D54 1.11753 -0.00000 0.00001 0.00001 0.00001 1.11754 D55 -0.98368 -0.00000 0.00001 0.00001 0.00001 -0.98367 D56 -3.07386 -0.00000 0.00001 0.00001 0.00002 -3.07385 D57 -1.06753 0.00000 0.00001 0.00001 0.00001 -1.06751 D58 3.11445 0.00000 0.00001 0.00001 0.00001 3.11446 D59 1.02427 0.00000 0.00001 0.00001 0.00001 1.02428 D60 -3.12309 0.00000 0.00001 0.00001 0.00001 -3.12308 D61 1.05888 0.00000 0.00001 0.00001 0.00001 1.05890 D62 -1.03130 0.00000 0.00001 0.00001 0.00001 -1.03128 D63 1.92794 0.00000 0.00002 0.00001 0.00003 1.92797 D64 -1.21770 0.00000 0.00002 0.00001 0.00003 -1.21767 D65 -2.17886 0.00000 0.00002 0.00001 0.00003 -2.17883 D66 0.95869 0.00000 0.00002 0.00001 0.00003 0.95872 D67 -0.10692 0.00000 0.00002 0.00001 0.00003 -0.10689 D68 3.03062 0.00000 0.00002 0.00001 0.00003 3.03065 D69 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D70 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D71 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 -0.00000 0.00000 -3.13606 D74 0.01366 0.00000 0.00000 -0.00000 0.00000 0.01367 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 -0.00000 -0.00000 -0.00000 -0.00000 -3.13073 D77 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D78 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 0.00000 -0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 0.00000 -0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 0.00000 0.00000 -0.00000 -0.00000 -3.12281 D87 3.13063 -0.00000 -0.00001 0.00000 -0.00000 3.13062 D88 0.00357 -0.00000 -0.00000 0.00000 -0.00000 0.00357 D89 -2.93453 -0.00000 -0.00001 -0.00000 -0.00001 -2.93454 D90 0.20895 0.00000 -0.00001 -0.00000 -0.00001 0.20894 D91 0.22281 0.00000 -0.00000 -0.00001 -0.00001 0.22280 D92 -2.91690 0.00000 -0.00000 -0.00001 -0.00001 -2.91691 D93 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 -0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 0.00000 0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D100 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D101 -3.12965 0.00000 0.00001 -0.00000 0.00000 -3.12965 D102 0.02637 0.00000 0.00000 -0.00000 0.00000 0.02637 D103 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D104 -3.11710 -0.00000 -0.00000 -0.00000 -0.00000 -3.11710 D105 3.13142 -0.00000 -0.00001 0.00000 -0.00000 3.13142 D106 -0.00902 -0.00000 -0.00000 0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 -0.00000 -0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D111 3.12247 0.00000 0.00000 -0.00000 0.00000 3.12248 D112 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00380 0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13925 -0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.733683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719678 2.594771 2 9 0 -3.548507 -0.954867 1.778519 3 9 0 -6.994525 -0.945101 -1.383016 4 8 0 -0.814694 0.222611 -1.278016 5 7 0 -2.097971 2.014390 0.698594 6 7 0 1.549816 -1.063076 0.252817 7 7 0 -1.832699 2.723086 -0.422892 8 7 0 -3.638162 3.568439 0.633407 9 7 0 8.612170 1.019624 -1.665205 10 6 0 -1.509666 -0.228774 -0.144021 11 6 0 -0.881539 -1.592037 0.276927 12 6 0 -1.347350 0.810989 0.992405 13 6 0 -2.997374 -0.431834 -0.467395 14 6 0 -0.813217 -2.562884 -0.906243 15 6 0 0.483075 -1.423716 0.893568 16 6 0 -3.942579 -0.781220 0.494750 17 6 0 -3.470305 -0.266406 -1.769011 18 6 0 2.649745 -0.992338 1.080796 19 6 0 -5.287163 -0.959120 0.221168 20 6 0 -4.810814 -0.435677 -2.096713 21 6 0 -3.181683 2.524955 1.303419 22 6 0 2.404307 -1.311058 2.387673 23 6 0 -5.698472 -0.778924 -1.090289 24 6 0 3.943164 -0.575755 0.505416 25 6 0 -2.782877 3.642512 -0.414560 26 6 0 5.141586 -0.713957 1.215403 27 6 0 3.975174 -0.026257 -0.781545 28 6 0 6.343828 -0.303491 0.662327 29 6 0 5.172815 0.385599 -1.344650 30 6 0 6.363299 0.250354 -0.622616 31 6 0 7.607171 0.675778 -1.200155 32 1 0 -1.539505 -2.010867 1.044089 33 1 0 -0.290342 1.069790 1.080961 34 1 0 -1.705039 0.422719 1.945141 35 1 0 -0.146050 -2.170464 -1.674226 36 1 0 -1.805634 -2.709183 -1.339321 37 1 0 -0.434461 -3.531926 -0.572752 38 1 0 -0.993028 1.173805 -1.371689 39 1 0 -2.753563 -0.004756 -2.537700 40 1 0 -5.985367 -1.226462 1.003839 41 1 0 -5.166827 -0.304925 -3.111218 42 1 0 -3.589822 2.111623 2.214396 43 1 0 3.087507 -1.316008 3.223795 44 1 0 -2.853502 4.391712 -1.189537 45 1 0 5.144376 -1.157871 2.205024 46 1 0 3.046712 0.073305 -1.331488 47 1 0 7.268802 -0.414891 1.216621 48 1 0 5.191328 0.813049 -2.340797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606250 4.266450 6.290062 0.000000 5 N 5.064248 3.476605 6.088343 2.960450 0.000000 6 N 2.560556 5.322816 8.700323 3.096344 4.793315 7 N 5.959193 4.617093 6.404833 2.831951 1.352905 8 N 7.145792 4.666864 5.975213 4.777036 2.188951 9 N 9.352722 12.792182 15.732409 9.468417 11.012912 10 C 3.850639 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126257 6.367302 2.390661 3.829337 12 C 3.656290 2.929388 6.373152 2.405145 1.448424 13 C 5.007410 2.370958 4.132677 2.418573 2.855253 14 C 3.925564 4.156378 6.407270 2.810195 5.017722 15 C 1.747183 4.154108 7.831118 3.018339 4.303532 16 C 5.225515 1.354072 3.587092 3.732833 3.355528 17 C 6.241874 3.614563 3.609674 2.744536 3.629656 18 C 2.536185 6.237511 9.954122 4.363764 5.632700 19 C 6.530944 2.334156 2.342795 4.862820 4.386416 20 C 7.387510 4.108576 2.353183 4.131898 4.601748 21 C 5.927763 3.531209 5.813431 4.191328 1.341984 22 C 1.717087 5.994493 10.133611 5.113843 5.846547 23 C 7.486019 3.589340 1.339051 4.988947 4.895540 24 C 3.984184 7.608525 11.105658 5.143465 6.575826 25 C 7.091301 5.150891 6.302545 4.039186 2.087819 26 C 4.712210 8.711650 12.413315 6.524690 7.753848 27 C 4.967135 8.001376 11.024533 4.821955 6.575572 28 C 6.085795 9.976396 13.509506 7.435466 8.754306 29 C 6.286280 9.360155 12.239951 5.990098 7.726069 30 C 6.763713 10.269464 13.432750 7.207905 8.743598 31 C 8.195603 11.661075 14.692522 8.434408 9.979325 32 H 2.780064 2.385500 6.064976 3.302415 4.078473 33 H 3.339751 3.898905 7.421390 2.560747 2.075090 34 H 3.322114 2.307353 6.397361 3.349851 2.059537 35 H 4.385143 4.997584 6.963328 2.516123 5.191655 36 H 4.794236 3.979468 5.480738 3.095341 5.152738 37 H 3.836549 4.676215 7.098072 3.839078 5.928339 38 H 5.209732 4.580997 6.364578 0.972290 2.492700 39 H 6.446268 4.490478 4.494808 2.323297 3.870446 40 H 6.937737 2.571416 2.606653 5.834597 5.070320 41 H 8.340400 5.191427 2.595570 4.751840 5.414035 42 H 5.801112 3.097589 5.820390 4.844238 2.129021 43 H 2.454607 6.801171 11.090882 6.153115 6.660134 44 H 8.040609 6.154535 6.757742 4.641764 3.128502 45 H 4.447790 8.705707 12.659866 7.039021 8.048861 46 H 4.889548 7.363844 10.092881 3.864662 5.861469 47 H 6.789964 10.845344 14.507989 8.483663 9.690521 48 H 7.106669 9.822373 12.349228 6.127840 7.988429 6 7 8 9 10 6 N 0.000000 7 N 5.121817 0.000000 8 N 6.964976 2.256122 0.000000 9 N 7.608764 10.655535 12.722057 0.000000 10 C 3.195930 2.982549 4.421959 10.311356 0.000000 11 C 2.488347 4.473783 5.861447 10.036093 1.558918 12 C 3.528836 2.427910 3.602809 10.310115 1.548845 13 C 4.646946 3.363327 4.198162 11.761079 1.535929 14 C 3.029318 5.405040 6.924158 10.111791 2.552272 15 C 1.295592 4.928676 6.478726 8.865631 2.544699 16 C 5.504942 4.192114 4.362503 12.865853 2.575323 17 C 5.470291 3.664812 4.528335 12.151166 2.546784 18 C 1.378549 6.013132 7.780657 6.865787 4.402716 19 C 6.837843 5.089870 4.836107 14.165638 3.864745 20 C 6.809665 4.652808 4.986141 13.508538 3.841014 21 C 6.030325 2.199810 1.321419 12.254539 3.531819 22 C 2.312847 6.490440 7.962310 7.771452 4.785395 23 C 7.377151 5.258678 5.110340 14.434673 4.329455 24 C 2.455484 6.716004 8.641021 5.390403 5.502320 25 C 6.431188 1.322215 1.354708 11.759709 4.084252 26 C 3.734872 7.945938 9.785787 4.831994 6.806070 27 C 2.833242 6.435752 8.537378 4.834921 5.525479 28 C 4.871060 8.785981 10.706672 3.509047 7.895135 29 C 4.216240 7.442493 9.574785 3.511966 6.817222 30 C 5.065678 8.563216 10.612092 2.595417 7.902037 31 C 6.467325 9.690550 11.755295 1.159536 9.222275 32 H 3.326909 4.964706 5.975088 10.935294 2.142043 33 H 2.936174 2.715479 4.201364 9.316580 2.161851 34 H 3.957983 3.303872 3.918312 10.946949 2.197092 35 H 2.795669 5.325172 7.103170 9.321114 2.823320 36 H 4.062464 5.509095 6.830692 11.069816 2.769254 37 H 3.273246 6.411139 7.882493 10.185853 3.500098 38 H 3.756156 2.001383 4.092849 9.610918 1.934247 39 H 5.236993 3.572328 4.858617 11.445108 2.706873 40 H 7.574279 5.905857 5.351417 15.008557 4.727035 41 H 7.550154 5.245223 5.600177 13.917836 4.710083 42 H 6.351565 3.227485 2.150390 12.850385 3.920031 43 H 3.354874 7.336282 8.706467 7.738178 5.801574 44 H 7.157115 2.100975 2.148626 11.960722 4.924215 45 H 4.091572 8.405197 10.096582 5.634337 7.117409 46 H 2.458065 5.626326 7.795147 5.655193 4.718253 47 H 5.835740 9.765871 11.626218 3.488179 8.885240 48 H 4.848431 7.527520 9.715861 3.493030 7.128432 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529467 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890352 3.866467 2.493470 0.000000 16 C 3.174088 3.085127 1.393272 3.863938 4.489797 17 C 3.555962 3.645975 1.394717 3.616393 4.904885 18 C 3.670942 4.385952 5.882262 4.290343 2.217115 19 C 4.451204 4.387507 2.448527 4.884599 5.827831 20 C 4.733976 4.805456 2.437880 4.682202 6.159810 21 C 4.826382 2.529661 3.451428 6.031446 5.402817 22 C 3.915481 4.530429 6.172731 4.771731 2.436427 23 C 5.072797 5.079144 2.793636 5.204047 6.524030 24 C 4.935869 5.490880 7.009860 5.344588 3.583562 25 C 5.611928 3.472436 4.080331 6.529031 6.168007 26 C 6.158717 6.669444 8.315892 6.586319 4.723247 27 C 5.211496 5.672490 6.991395 5.420213 4.117481 28 C 7.349478 7.778512 9.410143 7.667370 5.971332 29 C 6.572348 6.939405 8.257709 6.687177 5.502445 30 C 7.529360 7.897893 9.386781 7.713438 6.299076 31 C 8.909712 9.220036 10.687381 9.026531 7.716495 32 H 1.094018 2.828863 2.627415 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173571 2.617415 34 H 2.742322 1.089221 2.867180 4.223691 3.050077 35 H 2.163913 4.176495 3.550961 1.090368 2.747179 36 H 2.171226 4.247186 2.714188 1.092635 3.446216 37 H 2.164487 4.705740 4.023703 1.092572 2.726997 38 H 3.221839 2.417875 2.722724 3.769857 3.749318 39 H 3.734442 3.886453 2.127910 3.601473 4.925735 40 H 5.168278 5.065821 3.424042 5.673233 6.472388 41 H 5.612475 5.716065 3.422344 5.377194 7.015083 42 H 4.980530 2.865936 3.743284 6.268887 5.552630 43 H 4.951116 5.401035 7.171640 5.816147 3.496374 44 H 6.468725 4.455439 4.879425 7.253235 7.020775 45 H 6.341744 6.891252 8.599828 6.866364 4.849569 46 H 4.559772 5.025181 6.126401 4.693546 3.710011 47 H 8.288351 8.705810 10.403392 8.627830 6.867910 48 H 7.036805 7.339247 8.492008 7.036293 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621689 6.789947 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487650 4.161108 6.813697 4.212255 4.793777 22 C 6.644310 7.271890 1.367388 7.998520 8.540140 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888427 7.760685 1.475648 9.242657 9.133610 25 C 4.662741 4.193654 7.295979 5.277368 4.855285 26 C 9.112954 9.125332 2.510953 10.478903 10.492751 27 C 8.055415 7.514513 2.481610 9.363042 8.893305 28 C 10.298859 10.110884 3.780989 11.657806 11.491554 29 C 9.372048 8.678059 3.761301 10.661670 10.045543 30 C 10.417474 9.913678 4.270407 11.743426 11.291784 31 C 11.764025 11.132016 5.706262 13.075049 12.499820 32 H 2.754736 3.832057 4.311445 3.978481 4.800763 33 H 4.136269 4.474362 3.591167 5.461130 5.727015 34 H 2.925695 4.169650 4.659788 4.208702 5.169068 35 H 4.587820 3.832113 4.098121 5.611677 4.994798 36 H 3.412828 2.987126 5.353029 4.197487 3.843642 37 H 4.583976 4.616384 4.323893 5.549627 5.573301 38 H 4.000696 2.892918 4.896596 5.052342 4.206136 39 H 3.348493 1.083079 6.577581 3.865397 2.147660 40 H 2.151835 3.864704 8.638628 1.082374 3.408568 41 H 3.837791 2.163606 8.896309 3.398124 1.083080 42 H 3.383809 4.640780 7.060582 4.035268 5.154146 43 H 7.560146 8.308711 2.211072 8.903833 9.563800 44 H 5.548165 4.734374 8.026714 6.045180 5.287506 45 H 9.254170 9.528923 2.741254 10.620367 10.868869 46 H 7.274308 6.540515 2.666889 8.539913 7.911090 47 H 11.240568 11.147397 4.656993 12.607116 12.525803 48 H 9.695890 8.747344 4.628863 10.931744 10.082744 21 22 23 24 25 21 C 0.000000 22 C 6.862499 0.000000 23 C 4.793712 8.833709 0.000000 24 C 7.811189 2.540009 9.774901 0.000000 25 C 2.087925 7.700470 5.339139 7.992481 0.000000 26 C 8.931692 3.037012 11.082747 1.399785 9.188728 27 C 7.878855 3.763280 9.707793 1.399728 7.698428 28 C 9.957233 4.417220 12.178452 2.421144 10.001369 29 C 9.021461 4.947072 10.936439 2.420535 8.646709 30 C 9.999505 5.212817 12.114637 2.794989 9.757179 31 C 11.228835 6.624939 13.385379 4.230869 10.833825 32 H 4.830909 4.224761 4.834279 5.692923 5.969449 33 H 3.244511 3.825842 6.113913 4.578389 3.881779 34 H 2.647958 4.482024 5.158032 5.913709 4.134851 35 H 6.334698 4.872569 5.753847 4.900572 6.506174 36 H 6.022772 5.793863 4.352253 6.403378 6.492628 37 H 6.910358 4.664223 5.962941 5.391196 7.550671 38 H 3.711067 5.643512 5.102308 5.563315 3.195961 39 H 4.619190 7.250472 3.371472 7.377855 4.220325 40 H 4.692922 8.503457 2.160548 9.962308 5.997892 41 H 5.606963 9.411280 2.142773 9.805373 5.342045 42 H 1.080417 6.904662 4.870587 8.178539 3.147410 43 H 7.598921 1.079762 9.802714 2.944437 8.502115 44 H 3.131663 8.541813 5.902473 8.587390 1.080221 45 H 9.148736 2.750419 11.338873 2.161119 9.630536 46 H 7.193486 4.020113 8.789921 2.144556 6.896673 47 H 10.856467 5.083088 13.175908 3.404638 10.961730 48 H 9.290762 5.885384 11.076366 3.404059 8.677799 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435881 32 H 6.807958 6.138672 8.075136 7.516938 8.387212 33 H 5.718887 4.781722 6.787737 6.016460 6.916978 34 H 6.978597 6.316741 8.182741 7.624236 8.468835 35 H 6.199231 4.730643 7.145879 5.910364 7.024091 36 H 7.666251 6.397417 8.729701 7.633901 8.718026 37 H 6.498519 5.637214 7.608772 6.883631 7.779310 38 H 6.920273 5.145041 7.755584 6.216077 7.451806 39 H 8.770526 6.954167 9.648417 8.025161 9.319324 40 H 11.140758 10.190214 12.368410 11.516039 12.542563 41 H 11.187061 9.438285 12.113415 10.512173 11.808695 42 H 9.231434 8.412809 10.340169 9.614041 10.515587 43 H 2.935190 4.300483 4.264966 5.302326 5.289535 44 H 9.786369 8.143446 10.491197 8.971887 10.120358 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229790 3.324487 0.000000 34 H 9.832303 2.600314 1.779572 0.000000 35 H 8.272743 3.058828 4.255716 4.717506 0.000000 36 H 10.003910 2.497822 4.736508 4.539452 1.776682 37 H 9.097596 2.479701 4.891965 4.857300 1.774825 38 H 8.616315 4.034446 2.553444 3.474543 3.463097 39 H 10.468857 4.281078 4.507417 4.623635 3.497857 40 H 13.900834 4.514709 6.141012 4.682633 6.493134 41 H 12.953339 5.773585 6.576041 6.170917 5.545574 42 H 11.793789 4.750615 3.640970 2.545055 6.731807 43 H 6.630679 5.161704 4.657643 5.256104 5.930986 44 H 11.101079 6.907147 4.770756 5.186336 7.115292 45 H 4.585070 6.837370 5.980146 7.034223 6.637961 46 H 4.601957 5.569607 4.236605 5.782519 3.917358 47 H 2.672987 8.953389 7.704761 9.042243 8.149789 48 H 2.675109 8.045872 6.467074 8.129053 6.150875 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967238 4.805643 0.000000 39 H 3.106221 4.656198 2.418279 0.000000 40 H 5.015877 6.213964 6.027260 4.947688 0.000000 41 H 4.496409 6.265192 4.757437 2.498573 4.295687 42 H 6.249193 7.040890 4.525798 5.268852 4.283328 43 H 6.834164 5.632790 6.630868 8.308568 9.340946 44 H 7.179358 8.307600 3.721487 4.599615 6.795834 45 H 7.954344 6.669002 7.476450 9.284425 11.194585 46 H 5.593528 5.068721 4.187149 5.924882 9.419214 47 H 9.702680 8.500472 8.802337 10.710319 13.280697 48 H 7.897249 7.324909 6.270213 7.989297 11.843340 41 42 43 44 45 41 H 0.000000 42 H 6.057130 0.000000 43 H 10.454124 7.573260 0.000000 44 H 5.576983 4.162660 9.346184 0.000000 45 H 11.632319 9.326087 2.300785 10.309557 0.000000 46 H 8.412653 7.795616 4.762610 7.313092 4.292191 47 H 13.167656 11.193237 4.724826 11.460980 2.458078 48 H 10.446760 9.977208 6.318515 8.879837 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832805 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0770615179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0348780049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2804 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3609 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000030 -0.000001353 -0.000000913 2 9 -0.000000013 -0.000000955 -0.000000486 3 9 -0.000000061 0.000000764 -0.000000375 4 8 0.000000044 0.000000712 0.000000236 5 7 0.000000233 -0.000000476 0.000001098 6 7 0.000000067 -0.000000305 -0.000000525 7 7 -0.000000172 0.000000183 0.000001596 8 7 0.000000100 -0.000000225 0.000001872 9 7 -0.000000017 0.000001019 0.000000530 10 6 -0.000000006 0.000000053 0.000000025 11 6 0.000000022 -0.000000181 -0.000000786 12 6 -0.000000060 -0.000000594 0.000000520 13 6 -0.000000041 0.000000276 -0.000000185 14 6 -0.000000020 0.000000484 -0.000001322 15 6 0.000000004 -0.000000422 -0.000000727 16 6 0.000000062 -0.000000311 -0.000000229 17 6 -0.000000002 0.000000908 -0.000000048 18 6 0.000000007 -0.000000637 -0.000000580 19 6 0.000000023 -0.000000095 -0.000000381 20 6 -0.000000016 0.000001107 -0.000000145 21 6 -0.000000011 -0.000000697 0.000001477 22 6 0.000000031 -0.000001287 -0.000000694 23 6 -0.000000000 0.000000577 -0.000000323 24 6 -0.000000063 -0.000000307 -0.000000399 25 6 -0.000000056 0.000000186 0.000002155 26 6 0.000000059 -0.000000693 -0.000000413 27 6 0.000000002 0.000000405 0.000000008 28 6 0.000000081 -0.000000296 -0.000000350 29 6 0.000000044 0.000000724 0.000000286 30 6 0.000000038 0.000000352 0.000000145 31 6 -0.000000148 0.000000519 0.000000385 32 1 0.000000033 -0.000000601 -0.000001033 33 1 0.000000026 -0.000000594 0.000000598 34 1 0.000000042 -0.000001083 0.000000340 35 1 -0.000000039 0.000000935 -0.000001162 36 1 -0.000000045 0.000000681 -0.000001393 37 1 0.000000029 0.000000325 -0.000001881 38 1 -0.000000043 0.000000737 0.000000694 39 1 -0.000000030 0.000001331 0.000000075 40 1 0.000000003 -0.000000543 -0.000000529 41 1 -0.000000036 0.000001675 -0.000000042 42 1 -0.000000018 -0.000001272 0.000001377 43 1 0.000000047 -0.000001742 -0.000000680 44 1 -0.000000025 0.000000590 0.000002520 45 1 0.000000025 -0.000001247 -0.000000623 46 1 -0.000000012 0.000000736 0.000000084 47 1 -0.000000016 -0.000000664 -0.000000274 48 1 -0.000000040 0.000001304 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002520 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000069 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.09D-11 DEPred=-2.73D-11 R= 3.99D-01 Trust test= 3.99D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00251 0.00360 0.00488 0.00515 0.00602 Eigenvalues --- 0.00676 0.01111 0.01241 0.01531 0.01709 Eigenvalues --- 0.01777 0.01838 0.01961 0.01991 0.02104 Eigenvalues --- 0.02150 0.02166 0.02178 0.02183 0.02197 Eigenvalues --- 0.02213 0.02224 0.02240 0.02252 0.02277 Eigenvalues --- 0.02285 0.02289 0.02368 0.02444 0.02492 Eigenvalues --- 0.02526 0.03013 0.03357 0.03904 0.04818 Eigenvalues --- 0.04998 0.05180 0.05434 0.05603 0.05686 Eigenvalues --- 0.05769 0.06205 0.06492 0.07007 0.07990 Eigenvalues --- 0.08286 0.08392 0.09242 0.10055 0.12298 Eigenvalues --- 0.13504 0.14303 0.15275 0.15685 0.15740 Eigenvalues --- 0.15914 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16026 0.16042 0.16140 0.16537 0.16921 Eigenvalues --- 0.17641 0.19244 0.20955 0.21687 0.21925 Eigenvalues --- 0.22475 0.22801 0.22906 0.23573 0.23815 Eigenvalues --- 0.24230 0.24292 0.24549 0.24885 0.25302 Eigenvalues --- 0.25654 0.25908 0.26505 0.27039 0.27201 Eigenvalues --- 0.28402 0.29239 0.29838 0.31377 0.31451 Eigenvalues --- 0.32488 0.33144 0.34009 0.34060 0.34422 Eigenvalues --- 0.34571 0.34635 0.34831 0.34856 0.35285 Eigenvalues --- 0.35420 0.35494 0.35531 0.35642 0.35655 Eigenvalues --- 0.35780 0.35943 0.36128 0.36360 0.36750 Eigenvalues --- 0.37646 0.38960 0.41792 0.42534 0.42848 Eigenvalues --- 0.43032 0.43966 0.44300 0.45994 0.46301 Eigenvalues --- 0.46806 0.47204 0.47534 0.47858 0.48591 Eigenvalues --- 0.48875 0.49612 0.49890 0.51197 0.51671 Eigenvalues --- 0.53124 0.53589 0.55227 0.56326 0.61197 Eigenvalues --- 0.63818 0.67816 1.28333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.20210748D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51129478D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 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2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 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D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14103 0.00000 0.00000 0.00001 0.00001 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.628593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719689 2.594769 2 9 0 -3.548505 -0.954832 1.778527 3 9 0 -6.994532 -0.945069 -1.382998 4 8 0 -0.814691 0.222587 -1.278028 5 7 0 -2.097952 2.014384 0.698580 6 7 0 1.549814 -1.063098 0.252812 7 7 0 -1.832691 2.723068 -0.422917 8 7 0 -3.638134 3.568442 0.633401 9 7 0 8.612151 1.019698 -1.665174 10 6 0 -1.509662 -0.228787 -0.144028 11 6 0 -0.881544 -1.592051 0.276926 12 6 0 -1.347332 0.810982 0.992392 13 6 0 -2.997372 -0.431838 -0.467395 14 6 0 -0.813229 -2.562905 -0.906240 15 6 0 0.483072 -1.423734 0.893564 16 6 0 -3.942579 -0.781199 0.494757 17 6 0 -3.470304 -0.266424 -1.769013 18 6 0 2.649742 -0.992357 1.080792 19 6 0 -5.287166 -0.959087 0.221181 20 6 0 -4.810816 -0.435684 -2.096709 21 6 0 -3.181652 2.524961 1.303416 22 6 0 2.404303 -1.311070 2.387670 23 6 0 -5.698476 -0.778905 -1.090277 24 6 0 3.943159 -0.575766 0.505414 25 6 0 -2.782863 3.642500 -0.414579 26 6 0 5.141584 -0.713987 1.215392 27 6 0 3.975163 -0.026233 -0.781532 28 6 0 6.343824 -0.303502 0.662323 29 6 0 5.172801 0.385642 -1.344630 30 6 0 6.363287 0.250380 -0.622604 31 6 0 7.607156 0.675829 -1.200133 32 1 0 -1.539511 -2.010873 1.044091 33 1 0 -0.290322 1.069779 1.080935 34 1 0 -1.705014 0.422718 1.945133 35 1 0 -0.146066 -2.170489 -1.674229 36 1 0 -1.805648 -2.709206 -1.339311 37 1 0 -0.434471 -3.531945 -0.572746 38 1 0 -0.993025 1.173781 -1.371709 39 1 0 -2.753562 -0.004794 -2.537707 40 1 0 -5.985370 -1.226408 1.003858 41 1 0 -5.166831 -0.304944 -3.111215 42 1 0 -3.589780 2.111639 2.214403 43 1 0 3.087503 -1.316012 3.223793 44 1 0 -2.853495 4.391693 -1.189562 45 1 0 5.144378 -1.157929 2.205000 46 1 0 3.046698 0.073343 -1.331468 47 1 0 7.268800 -0.414916 1.216610 48 1 0 5.191309 0.813121 -2.340764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740251 4.676584 0.000000 4 O 4.606251 4.266449 6.290061 0.000000 5 N 5.064242 3.476584 6.088335 2.960451 0.000000 6 N 2.560557 5.322817 8.700325 3.096343 4.793307 7 N 5.959194 4.617068 6.404809 2.831951 1.352904 8 N 7.145783 4.666836 5.975203 4.777042 2.188951 9 N 9.352720 12.792162 15.732402 9.468401 11.012857 10 C 3.850637 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126266 6.367304 2.390661 3.829336 12 C 3.656285 2.929380 6.373151 2.405145 1.448424 13 C 5.007406 2.370958 4.132677 2.418572 2.855250 14 C 3.925565 4.156394 6.407277 2.810195 5.017722 15 C 1.747183 4.154111 7.831118 3.018340 4.303529 16 C 5.225513 1.354072 3.587092 3.732832 3.355514 17 C 6.241869 3.614563 3.609674 2.744536 3.629662 18 C 2.536185 6.237508 9.954120 4.363762 5.632688 19 C 6.530942 2.334156 2.342795 4.862819 4.386402 20 C 7.387505 4.108576 2.353183 4.131897 4.601750 21 C 5.927751 3.531185 5.813431 4.191334 1.341984 22 C 1.717087 5.994488 10.133608 5.113842 5.846535 23 C 7.486016 3.589340 1.339051 4.988947 4.895534 24 C 3.984184 7.608518 11.105655 5.143459 6.575805 25 C 7.091298 5.150862 6.302522 4.039189 2.087819 26 C 4.712211 8.711646 12.413313 6.524687 7.753837 27 C 4.967132 8.001361 11.024528 4.821942 6.575528 28 C 6.085796 9.976388 13.509503 7.435460 8.754284 29 C 6.286278 9.360137 12.239945 5.990082 7.726018 30 C 6.763711 10.269450 13.432745 7.207894 8.743558 31 C 8.195600 11.661057 14.692516 8.434394 9.979276 32 H 2.780063 2.385514 6.064977 3.302415 4.078471 33 H 3.339754 3.898902 7.421388 2.560743 2.075090 34 H 3.322100 2.307349 6.397366 3.349850 2.059537 35 H 4.385148 4.997593 6.963329 2.516118 5.191651 36 H 4.794234 3.979484 5.480748 3.095345 5.152741 37 H 3.836548 4.676238 7.098086 3.839075 5.928339 38 H 5.209736 4.580989 6.364569 0.972290 2.492704 39 H 6.446262 4.490478 4.494808 2.323297 3.870459 40 H 6.937736 2.571416 2.606653 5.834596 5.070301 41 H 8.340395 5.191427 2.595570 4.751840 5.414041 42 H 5.801095 3.097569 5.820403 4.844245 2.129021 43 H 2.454608 6.801165 11.090877 6.153113 6.660118 44 H 8.040609 6.154504 6.757709 4.641766 3.128502 45 H 4.447792 8.705708 12.659865 7.039021 8.048864 46 H 4.889544 7.363826 10.092875 3.864642 5.861413 47 H 6.789965 10.845338 14.507986 8.483658 9.690505 48 H 7.106666 9.822351 12.349221 6.127820 7.988365 6 7 8 9 10 6 N 0.000000 7 N 5.121817 0.000000 8 N 6.964970 2.256122 0.000000 9 N 7.608766 10.655487 12.721990 0.000000 10 C 3.195927 2.982545 4.421961 10.311338 0.000000 11 C 2.488347 4.473781 5.861447 10.036096 1.558918 12 C 3.528825 2.427909 3.602809 10.310069 1.548845 13 C 4.646944 3.363315 4.198162 11.761065 1.535929 14 C 3.029322 5.405036 6.924160 10.111815 2.552272 15 C 1.295592 4.928676 6.478723 8.865632 2.544697 16 C 5.504942 4.192092 4.362486 12.865838 2.575323 17 C 5.470288 3.664807 4.528350 12.151157 2.546784 18 C 1.378549 6.013130 7.780645 6.865786 4.402711 19 C 6.837844 5.089845 4.836088 14.165625 3.864744 20 C 6.809663 4.652797 4.986151 13.508531 3.841014 21 C 6.030315 2.199810 1.321419 12.254474 3.531823 22 C 2.312847 6.490439 7.962296 7.771448 4.785390 23 C 7.377151 5.258657 5.110333 14.434664 4.329455 24 C 2.455484 6.715992 8.640998 5.390402 5.502311 25 C 6.431186 1.322215 1.354708 11.759652 4.084250 26 C 3.734870 7.945938 9.785774 4.831993 6.806065 27 C 2.833245 6.435715 8.537331 4.834920 5.525463 28 C 4.871059 8.785970 10.706646 3.509047 7.895126 29 C 4.216243 7.442449 9.574727 3.511966 6.817205 30 C 5.065679 8.563185 10.612046 2.595417 7.902023 31 C 6.467326 9.690509 11.755237 1.159536 9.222259 32 H 3.326909 4.964701 5.975085 10.935297 2.142043 33 H 2.936163 2.715481 4.201363 9.316526 2.161850 34 H 3.957967 3.303872 3.918312 10.946899 2.197093 35 H 2.795677 5.325166 7.103170 9.321145 2.823316 36 H 4.062469 5.509093 6.830699 11.069844 2.769257 37 H 3.273246 6.411135 7.882496 10.185884 3.500098 38 H 3.756158 2.001384 4.092856 9.610893 1.934247 39 H 5.236988 3.572334 4.858642 11.445100 2.706873 40 H 7.574281 5.905827 5.351387 15.008543 4.727035 41 H 7.550152 5.245216 5.600194 13.917832 4.710083 42 H 6.351552 3.227485 2.150391 12.850314 3.920036 43 H 3.354874 7.336277 8.706447 7.738170 5.801569 44 H 7.157116 2.100975 2.148626 11.960668 4.924212 45 H 4.091567 8.405212 10.096585 5.634337 7.117407 46 H 2.458070 5.626274 7.795089 5.655193 4.718232 47 H 5.835739 9.765866 11.626198 3.488178 8.885233 48 H 4.848435 7.527458 9.715787 3.493030 7.128410 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174094 3.085123 1.393272 3.863949 4.489798 17 C 3.555957 3.645979 1.394717 3.616387 4.904882 18 C 3.670941 4.385938 5.882258 4.290348 2.217115 19 C 4.451209 4.387504 2.448527 4.884611 5.827833 20 C 4.733974 4.805459 2.437880 4.682199 6.159807 21 C 4.826383 2.529662 3.451433 6.031450 5.402812 22 C 3.915480 4.530417 6.172726 4.771735 2.436427 23 C 5.072799 5.079144 2.793636 5.204052 6.524030 24 C 4.935869 5.490858 7.009854 5.344597 3.583562 25 C 5.611927 3.472436 4.080322 6.529031 6.168006 26 C 6.158716 6.669430 8.315888 6.586321 4.723246 27 C 5.211498 5.672450 6.991383 5.420235 4.117482 28 C 7.349478 7.778490 9.410137 7.667378 5.971332 29 C 6.572351 6.939360 8.257696 6.687202 5.502446 30 C 7.529361 7.897857 9.386770 7.713456 6.299076 31 C 8.909714 9.219994 10.687368 9.026552 7.716496 32 H 1.094018 2.828864 2.627413 2.153141 2.111452 33 H 2.842765 1.091827 3.461257 4.173570 2.617413 34 H 2.742320 1.089221 2.867185 4.223690 3.050066 35 H 2.163913 4.176491 3.550958 1.090368 2.747184 36 H 2.171226 4.247189 2.714194 1.092635 3.446216 37 H 2.164487 4.705739 4.023708 1.092572 2.726995 38 H 3.221840 2.417877 2.722719 3.769855 3.749321 39 H 3.734434 3.886459 2.127910 3.601459 4.925730 40 H 5.168285 5.065816 3.424042 5.673248 6.472391 41 H 5.612471 5.716069 3.422344 5.377188 7.015080 42 H 4.980531 2.865937 3.743295 6.268892 5.552621 43 H 4.951116 5.401020 7.171634 5.816152 3.496374 44 H 6.468723 4.455439 4.879413 7.253233 7.020775 45 H 6.341740 6.891251 8.599826 6.866357 4.849566 46 H 4.559776 5.025131 6.126387 4.693577 3.710012 47 H 8.288350 8.705793 10.403386 8.627835 6.867909 48 H 7.036810 7.339194 8.491992 7.036326 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789943 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487640 4.161126 6.813680 4.212245 4.793792 22 C 6.644306 7.271885 1.367388 7.998516 8.540135 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888421 7.760680 1.475648 9.242652 9.133606 25 C 4.662718 4.193656 7.295974 5.277340 4.855280 26 C 9.112950 9.125328 2.510953 10.478900 10.492747 27 C 8.055403 7.514505 2.481610 9.363033 8.893299 28 C 10.298852 10.110879 3.780989 11.657800 11.491550 29 C 9.372034 8.678050 3.761300 10.661658 10.045537 30 C 10.417463 9.913671 4.270407 11.743417 11.291779 31 C 11.764011 11.132007 5.706261 13.075038 12.499814 32 H 2.754742 3.832051 4.311445 3.978486 4.800758 33 H 4.136267 4.474363 3.591153 5.461127 5.727015 34 H 2.925697 4.169658 4.659767 4.208706 5.169076 35 H 4.587825 3.832102 4.098131 5.611683 4.994791 36 H 3.412842 2.987123 5.353034 4.197501 3.843642 37 H 4.583992 4.616380 4.323895 5.549645 5.573301 38 H 4.000689 2.892914 4.896597 5.052333 4.206131 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383808 4.640803 7.060560 4.035270 5.154170 43 H 7.560140 8.308705 2.211072 8.903827 9.563794 44 H 5.548139 4.734371 8.026713 6.045146 5.287494 45 H 9.254169 9.528920 2.741253 10.620366 10.868865 46 H 7.274293 6.540505 2.666888 8.539902 7.911083 47 H 11.240563 11.147392 4.656993 12.607112 12.525799 48 H 9.695873 8.747334 4.628862 10.931730 10.082737 21 22 23 24 25 21 C 0.000000 22 C 6.862481 0.000000 23 C 4.793715 8.833705 0.000000 24 C 7.811162 2.540008 9.774898 0.000000 25 C 2.087925 7.700465 5.339119 7.992467 0.000000 26 C 8.931674 3.037013 11.082745 1.399785 9.188724 27 C 7.878807 3.763276 9.707787 1.399728 7.698388 28 C 9.957203 4.417220 12.178448 2.421144 10.001353 29 C 9.021403 4.947067 10.936431 2.420534 8.646659 30 C 9.999457 5.212814 12.114631 2.794989 9.757142 31 C 11.228776 6.624936 13.385371 4.230868 10.833777 32 H 4.830907 4.224761 4.834279 5.692924 5.969444 33 H 3.244509 3.825834 6.113912 4.578363 3.881780 34 H 2.647958 4.482003 5.158038 5.913681 4.134851 35 H 6.334698 4.872577 5.753847 4.900587 6.506171 36 H 6.022781 5.793865 4.352262 6.403387 6.492630 37 H 6.910361 4.664225 5.962953 5.391203 7.550670 38 H 3.711074 5.643515 5.102299 5.563310 3.195965 39 H 4.619215 7.250467 3.371472 7.377850 4.220342 40 H 4.692904 8.503454 2.160548 9.962303 5.997857 41 H 5.606983 9.411275 2.142773 9.805369 5.342047 42 H 1.080417 6.904636 4.870601 8.178506 3.147411 43 H 7.598896 1.079762 9.802709 2.944435 8.502105 44 H 3.131663 8.541811 5.902446 8.587380 1.080221 45 H 9.148733 2.750424 11.338871 2.161119 9.630549 46 H 7.193427 4.020108 8.789913 2.144556 6.896619 47 H 10.856443 5.083090 13.175904 3.404638 10.961721 48 H 9.290690 5.885379 11.076357 3.404058 8.677730 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807958 6.138674 8.075136 7.516941 8.387214 33 H 5.718873 4.781672 6.787712 6.016405 6.916935 34 H 6.978577 6.316698 8.182713 7.624189 8.468794 35 H 6.199238 4.730673 7.145893 5.910396 7.024116 36 H 7.666254 6.397440 8.729710 7.633928 8.718046 37 H 6.498517 5.637240 7.608779 6.883661 7.779331 38 H 6.920274 5.145020 7.755578 6.216052 7.451789 39 H 8.770521 6.954160 9.648411 8.025154 9.319317 40 H 11.140756 10.190204 12.368404 11.516027 12.542553 41 H 11.187058 9.438281 12.113412 10.512170 11.808692 42 H 9.231409 8.412757 10.340133 9.613980 10.515534 43 H 2.935193 4.300476 4.264965 5.302319 5.289529 44 H 9.786371 8.143410 10.491187 8.971840 10.120326 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229741 3.324491 0.000000 34 H 9.832257 2.600314 1.779572 0.000000 35 H 8.272771 3.058828 4.255711 4.717502 0.000000 36 H 10.003935 2.497819 4.736510 4.539455 1.776682 37 H 9.097623 2.479704 4.891963 4.857299 1.774825 38 H 8.616293 4.034446 2.553443 3.474545 3.463091 39 H 10.468850 4.281069 4.507419 4.623643 3.497837 40 H 13.900822 4.514717 6.141009 4.682635 6.493143 41 H 12.953335 5.773578 6.576041 6.170926 5.545563 42 H 11.793726 4.750614 3.640967 2.545054 6.731808 43 H 6.630672 5.161704 4.657632 5.256080 5.930996 44 H 11.101035 6.907142 4.770757 5.186336 7.115287 45 H 4.585070 6.837368 5.980148 7.034213 6.637959 46 H 4.601957 5.569610 4.236541 5.782469 3.917399 47 H 2.672986 8.953390 7.704742 9.042219 8.149799 48 H 2.675109 8.045876 6.467007 8.128998 6.150916 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805640 0.000000 39 H 3.106209 4.656184 2.418280 0.000000 40 H 5.015895 6.213989 6.027250 4.947688 0.000000 41 H 4.496406 6.265189 4.757433 2.498574 4.295687 42 H 6.249204 7.040895 4.525805 5.268880 4.283320 43 H 6.834166 5.632794 6.630868 8.308562 9.340940 44 H 7.179357 8.307597 3.721490 4.599628 6.795793 45 H 7.954336 6.668987 7.476459 9.284420 11.194585 46 H 5.593559 5.068758 4.187117 5.924874 9.419202 47 H 9.702686 8.500474 8.802335 10.710314 13.280693 48 H 7.897284 7.324950 6.270178 7.989289 11.843325 41 42 43 44 45 41 H 0.000000 42 H 6.057158 0.000000 43 H 10.454119 7.573227 0.000000 44 H 5.576977 4.162660 9.346178 0.000000 45 H 11.632315 9.326076 2.300797 10.309575 0.000000 46 H 8.412649 7.795557 4.762602 7.313041 4.292191 47 H 13.167653 11.193205 4.724828 11.460977 2.458079 48 H 10.446757 9.977135 6.318505 8.879770 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785739071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363903503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 0.000005 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2267. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2868 1257. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000065 -0.000001518 -0.000000875 2 9 0.000000057 -0.000001037 -0.000000419 3 9 -0.000000008 0.000000693 -0.000000378 4 8 0.000000065 0.000000647 0.000000203 5 7 -0.000000261 -0.000000179 0.000001476 6 7 -0.000000258 -0.000000144 -0.000000469 7 7 0.000000292 0.000000205 0.000001654 8 7 -0.000000055 -0.000000509 0.000002276 9 7 -0.000000219 0.000000710 0.000000567 10 6 -0.000000079 0.000000041 -0.000000009 11 6 -0.000000008 -0.000000140 -0.000000881 12 6 -0.000000048 -0.000000473 0.000000472 13 6 -0.000000005 0.000000226 -0.000000140 14 6 0.000000011 0.000000528 -0.000001375 15 6 0.000000355 -0.000000464 -0.000000829 16 6 -0.000000090 -0.000000312 -0.000000383 17 6 -0.000000000 0.000001007 -0.000000004 18 6 -0.000000272 -0.000000529 -0.000000708 19 6 0.000000041 -0.000000176 -0.000000438 20 6 -0.000000135 0.000001129 -0.000000115 21 6 0.000000091 -0.000000971 0.000001293 22 6 0.000000089 -0.000001361 -0.000000502 23 6 0.000000055 0.000000586 -0.000000240 24 6 0.000000195 -0.000000235 -0.000000103 25 6 -0.000000099 0.000000304 0.000001945 26 6 0.000000095 -0.000000649 -0.000000370 27 6 -0.000000099 0.000000486 -0.000000138 28 6 -0.000000196 -0.000000489 0.000000170 29 6 -0.000000150 0.000000722 0.000000058 30 6 -0.000000237 0.000000282 0.000000160 31 6 0.000000653 0.000000974 0.000000017 32 1 0.000000004 -0.000000653 -0.000000988 33 1 -0.000000021 -0.000000617 0.000000641 34 1 0.000000059 -0.000001041 0.000000254 35 1 -0.000000048 0.000000870 -0.000001084 36 1 0.000000003 0.000000718 -0.000001384 37 1 -0.000000000 0.000000293 -0.000001871 38 1 -0.000000051 0.000000729 0.000000706 39 1 -0.000000018 0.000001435 0.000000084 40 1 0.000000033 -0.000000607 -0.000000566 41 1 -0.000000035 0.000001696 -0.000000064 42 1 0.000000078 -0.000001132 0.000001096 43 1 0.000000081 -0.000001825 -0.000000672 44 1 -0.000000000 0.000000718 0.000002444 45 1 0.000000022 -0.000001159 -0.000000629 46 1 -0.000000021 0.000000653 0.000000016 47 1 0.000000082 -0.000000659 -0.000000224 48 1 -0.000000014 0.000001229 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000114 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -5.00D-12 DEPred=-2.63D-11 R= 1.90D-01 Trust test= 1.90D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00251 0.00360 0.00488 0.00515 0.00602 Eigenvalues --- 0.00676 0.01111 0.01241 0.01531 0.01709 Eigenvalues --- 0.01777 0.01838 0.01961 0.01991 0.02104 Eigenvalues --- 0.02150 0.02166 0.02178 0.02183 0.02197 Eigenvalues --- 0.02213 0.02224 0.02240 0.02252 0.02277 Eigenvalues --- 0.02285 0.02289 0.02368 0.02444 0.02492 Eigenvalues --- 0.02526 0.03013 0.03357 0.03904 0.04818 Eigenvalues --- 0.04998 0.05180 0.05434 0.05603 0.05686 Eigenvalues --- 0.05769 0.06205 0.06492 0.07007 0.07990 Eigenvalues --- 0.08286 0.08392 0.09242 0.10055 0.12298 Eigenvalues --- 0.13504 0.14303 0.15275 0.15685 0.15740 Eigenvalues --- 0.15914 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16026 0.16042 0.16140 0.16537 0.16921 Eigenvalues --- 0.17641 0.19244 0.20955 0.21687 0.21925 Eigenvalues --- 0.22475 0.22801 0.22906 0.23573 0.23815 Eigenvalues --- 0.24230 0.24292 0.24549 0.24885 0.25302 Eigenvalues --- 0.25654 0.25908 0.26505 0.27039 0.27201 Eigenvalues --- 0.28402 0.29239 0.29838 0.31377 0.31451 Eigenvalues --- 0.32488 0.33144 0.34009 0.34060 0.34422 Eigenvalues --- 0.34571 0.34635 0.34831 0.34856 0.35285 Eigenvalues --- 0.35420 0.35494 0.35531 0.35642 0.35655 Eigenvalues --- 0.35780 0.35943 0.36128 0.36360 0.36750 Eigenvalues --- 0.37646 0.38960 0.41792 0.42534 0.42848 Eigenvalues --- 0.43032 0.43966 0.44300 0.45994 0.46301 Eigenvalues --- 0.46806 0.47204 0.47534 0.47858 0.48591 Eigenvalues --- 0.48875 0.49612 0.49890 0.51197 0.51671 Eigenvalues --- 0.53124 0.53589 0.55227 0.56326 0.61197 Eigenvalues --- 0.63818 0.67816 1.28333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.18543963D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51129474D-03 Quartic linear search produced a step of -0.39685. Iteration 1 RMS(Cart)= 0.00003130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 -0.00000 0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.633056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719645 2.594780 2 9 0 -3.548517 -0.954850 1.778517 3 9 0 -6.994517 -0.945101 -1.383037 4 8 0 -0.814688 0.222617 -1.278007 5 7 0 -2.097982 2.014389 0.698603 6 7 0 1.549820 -1.063085 0.252816 7 7 0 -1.832718 2.723085 -0.422885 8 7 0 -3.638180 3.568431 0.633422 9 7 0 8.612175 1.019617 -1.665209 10 6 0 -1.509665 -0.228771 -0.144016 11 6 0 -0.881538 -1.592033 0.276932 12 6 0 -1.347353 0.810992 0.992412 13 6 0 -2.997370 -0.431832 -0.467397 14 6 0 -0.813217 -2.562882 -0.906237 15 6 0 0.483077 -1.423711 0.893571 16 6 0 -3.942582 -0.781211 0.494744 17 6 0 -3.470293 -0.266414 -1.769017 18 6 0 2.649748 -0.992336 1.080795 19 6 0 -5.287164 -0.959111 0.221156 20 6 0 -4.810801 -0.435686 -2.096726 21 6 0 -3.181694 2.524949 1.303433 22 6 0 2.404308 -1.311032 2.387678 23 6 0 -5.698465 -0.778925 -1.090304 24 6 0 3.943168 -0.575761 0.505411 25 6 0 -2.782900 3.642507 -0.414549 26 6 0 5.141592 -0.713979 1.215393 27 6 0 3.975176 -0.026252 -0.781544 28 6 0 6.343835 -0.303514 0.662316 29 6 0 5.172818 0.385602 -1.344651 30 6 0 6.363303 0.250344 -0.622622 31 6 0 7.607176 0.675769 -1.200160 32 1 0 -1.539503 -2.010861 1.044096 33 1 0 -0.290346 1.069799 1.080964 34 1 0 -1.705037 0.422719 1.945148 35 1 0 -0.146070 -2.170452 -1.674231 36 1 0 -1.805638 -2.709200 -1.339298 37 1 0 -0.434439 -3.531916 -0.572749 38 1 0 -0.993032 1.173809 -1.371685 39 1 0 -2.753547 -0.004770 -2.537704 40 1 0 -5.985372 -1.226447 1.003825 41 1 0 -5.166808 -0.304942 -3.111234 42 1 0 -3.589827 2.111615 2.214412 43 1 0 3.087507 -1.315967 3.223800 44 1 0 -2.853532 4.391706 -1.189526 45 1 0 5.144382 -1.157904 2.205008 46 1 0 3.046713 0.073321 -1.331483 47 1 0 7.268810 -0.414925 1.216605 48 1 0 5.191329 0.813062 -2.340793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441146 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606236 4.266449 6.290062 0.000000 5 N 5.064228 3.476585 6.088338 2.960452 0.000000 6 N 2.560556 5.322830 8.700323 3.096344 4.793332 7 N 5.959176 4.617070 6.404814 2.831953 1.352904 8 N 7.145770 4.666835 5.975204 4.777043 2.188951 9 N 9.352721 12.792192 15.732405 9.468414 11.012930 10 C 3.850629 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126265 6.367302 2.390661 3.829337 12 C 3.656272 2.929382 6.373153 2.405144 1.448424 13 C 5.007405 2.370958 4.132677 2.418573 2.855250 14 C 3.925572 4.156384 6.407263 2.810199 5.017722 15 C 1.747183 4.154119 7.831119 3.018334 4.303534 16 C 5.225518 1.354072 3.587092 3.732832 3.355516 17 C 6.241867 3.614563 3.609674 2.744537 3.629663 18 C 2.536185 6.237524 9.954122 4.363757 5.632708 19 C 6.530949 2.334156 2.342795 4.862820 4.386404 20 C 7.387506 4.108576 2.353183 4.131898 4.601752 21 C 5.927740 3.531185 5.813432 4.191334 1.341984 22 C 1.717087 5.994503 10.133613 5.113830 5.846538 23 C 7.486021 3.589340 1.339051 4.988948 4.895536 24 C 3.984184 7.608538 11.105656 5.143460 6.575842 25 C 7.091282 5.150863 6.302526 4.039191 2.087819 26 C 4.712210 8.711666 12.413315 6.524686 7.753869 27 C 4.967133 8.001385 11.024529 4.821950 6.575583 28 C 6.085795 9.976410 13.509505 7.435463 8.754328 29 C 6.286278 9.360163 12.239946 5.990094 7.726083 30 C 6.763712 10.269476 13.432746 7.207902 8.743617 31 C 8.195602 11.661086 14.692518 8.434406 9.979344 32 H 2.780066 2.385513 6.064981 3.302415 4.078468 33 H 3.339734 3.898904 7.421390 2.560741 2.075090 34 H 3.322091 2.307353 6.397370 3.349850 2.059537 35 H 4.385162 4.997580 6.963297 2.516113 5.191647 36 H 4.794236 3.979464 5.480731 3.095366 5.152746 37 H 3.836558 4.676238 7.098085 3.839075 5.928340 38 H 5.209721 4.580989 6.364568 0.972290 2.492706 39 H 6.446257 4.490478 4.494808 2.323299 3.870459 40 H 6.937746 2.571416 2.606653 5.834597 5.070304 41 H 8.340394 5.191427 2.595570 4.751841 5.414042 42 H 5.801088 3.097567 5.820401 4.844244 2.129021 43 H 2.454608 6.801181 11.090883 6.153099 6.660119 44 H 8.040592 6.154506 6.757714 4.641768 3.128502 45 H 4.447791 8.705723 12.659867 7.039016 8.048884 46 H 4.889545 7.363850 10.092875 3.864655 5.861474 47 H 6.789965 10.845360 14.507988 8.483660 9.690546 48 H 7.106667 9.822379 12.349222 6.127837 7.988440 6 7 8 9 10 6 N 0.000000 7 N 5.121837 0.000000 8 N 6.964994 2.256122 0.000000 9 N 7.608766 10.655560 12.722082 0.000000 10 C 3.195935 2.982546 4.421960 10.311359 0.000000 11 C 2.488347 4.473783 5.861446 10.036095 1.558918 12 C 3.528849 2.427909 3.602809 10.310125 1.548845 13 C 4.646948 3.363317 4.198160 11.761080 1.535929 14 C 3.029313 5.405040 6.924157 10.111793 2.552272 15 C 1.295592 4.928679 6.478728 8.865632 2.544698 16 C 5.504949 4.192094 4.362485 12.865857 2.575323 17 C 5.470286 3.664809 4.528347 12.151160 2.546784 18 C 1.378549 6.013145 7.780667 6.865787 4.402716 19 C 6.837848 5.089848 4.836088 14.165640 3.864744 20 C 6.809660 4.652801 4.986150 13.508530 3.841014 21 C 6.030340 2.199810 1.321419 12.254558 3.531821 22 C 2.312847 6.490435 7.962301 7.771449 4.785388 23 C 7.377151 5.258661 5.110333 14.434669 4.329455 24 C 2.455485 6.716024 8.641039 5.390403 5.502322 25 C 6.431208 1.322215 1.354708 11.759738 4.084251 26 C 3.734870 7.945965 9.785813 4.831994 6.806073 27 C 2.833245 6.435769 8.537392 4.834921 5.525480 28 C 4.871059 8.786011 10.706700 3.509048 7.895138 29 C 4.216243 7.442514 9.574803 3.511967 6.817224 30 C 5.065679 8.563242 10.612117 2.595418 7.902040 31 C 6.467327 9.690576 11.755320 1.159536 9.222278 32 H 3.326909 4.964701 5.975082 10.935296 2.142043 33 H 2.936194 2.715480 4.201363 9.316591 2.161850 34 H 3.957992 3.303872 3.918313 10.946955 2.197093 35 H 2.795677 5.325162 7.103159 9.321130 2.823309 36 H 4.062465 5.509107 6.830701 11.069829 2.769265 37 H 3.273220 6.411137 7.882495 10.185830 3.500099 38 H 3.756168 2.001387 4.092856 9.610928 1.934247 39 H 5.236984 3.572335 4.858640 11.445097 2.706873 40 H 7.574287 5.905831 5.351388 15.008562 4.727035 41 H 7.550146 5.245219 5.600193 13.917824 4.710083 42 H 6.351578 3.227485 2.150391 12.850399 3.920033 43 H 3.354874 7.336270 8.706450 7.738173 5.801566 44 H 7.157136 2.100975 2.148626 11.960756 4.924213 45 H 4.091567 8.405226 10.096610 5.634338 7.117411 46 H 2.458070 5.626335 7.795155 5.655194 4.718253 47 H 5.835739 9.765903 11.626249 3.488179 8.885244 48 H 4.848435 7.527537 9.715876 3.493031 7.128434 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908093 3.082933 0.000000 15 C 1.506900 2.890353 3.866467 2.493471 0.000000 16 C 3.174093 3.085125 1.393272 3.863938 4.489802 17 C 3.555957 3.645980 1.394717 3.616381 4.904880 18 C 3.670941 4.385957 5.882262 4.290342 2.217115 19 C 4.451207 4.387506 2.448527 4.884598 5.827836 20 C 4.733973 4.805460 2.437880 4.682190 6.159806 21 C 4.826382 2.529661 3.451430 6.031446 5.402818 22 C 3.915481 4.530421 6.172728 4.771736 2.436428 23 C 5.072797 5.079145 2.793636 5.204040 6.524030 24 C 4.935869 5.490890 7.009861 5.344586 3.583562 25 C 5.611928 3.472436 4.080322 6.529032 6.168010 26 C 6.158716 6.669458 8.315894 6.586312 4.723246 27 C 5.211498 5.672496 6.991394 5.420217 4.117482 28 C 7.349477 7.778525 9.410145 7.667365 5.971332 29 C 6.572351 6.939412 8.257708 6.687180 5.502446 30 C 7.529361 7.897904 9.386781 7.713438 6.299076 31 C 8.909713 9.220046 10.687382 9.026532 7.716496 32 H 1.094018 2.828860 2.627417 2.153141 2.111453 33 H 2.842767 1.091827 3.461257 4.173575 2.617420 34 H 2.742320 1.089220 2.867187 4.223689 3.050075 35 H 2.163913 4.176490 3.550938 1.090368 2.747190 36 H 2.171226 4.247193 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023709 1.092572 2.726987 38 H 3.221840 2.417878 2.722718 3.769859 3.749319 39 H 3.734434 3.886460 2.127910 3.601458 4.925726 40 H 5.168283 5.065818 3.424042 5.673234 6.472396 41 H 5.612470 5.716070 3.422344 5.377180 7.015077 42 H 4.980528 2.865937 3.743291 6.268886 5.552629 43 H 4.951117 5.401021 7.171636 5.816154 3.496374 44 H 6.468724 4.455439 4.879414 7.253236 7.020778 45 H 6.341739 6.891268 8.599829 6.866353 4.849566 46 H 4.559776 5.025182 6.126399 4.693555 3.710013 47 H 8.288349 8.705826 10.403394 8.627824 6.867909 48 H 7.036809 7.339253 8.492006 7.036301 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621695 6.789941 0.000000 19 C 1.383619 2.782380 7.983399 0.000000 20 C 2.754797 1.390326 8.128117 2.423525 0.000000 21 C 3.487638 4.161123 6.813705 4.212244 4.793790 22 C 6.644314 7.271883 1.367388 7.998525 8.540135 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888433 7.760679 1.475648 9.242661 9.133604 25 C 4.662719 4.193657 7.295991 5.277343 4.855282 26 C 9.112961 9.125326 2.510953 10.478910 10.492745 27 C 8.055418 7.514505 2.481610 9.363043 8.893297 28 C 10.298866 10.110878 3.780989 11.657811 11.491548 29 C 9.372051 8.678051 3.761301 10.661671 10.045535 30 C 10.417479 9.913671 4.270407 11.743429 11.291777 31 C 11.764030 11.132009 5.706262 13.075052 12.499813 32 H 2.754744 3.832056 4.311446 3.978489 4.800763 33 H 4.136268 4.474363 3.591177 5.461129 5.727016 34 H 2.925701 4.169659 4.659790 4.208709 5.169079 35 H 4.587804 3.832076 4.098136 5.611657 4.994761 36 H 3.412825 2.987129 5.353031 4.197481 3.843639 37 H 4.583993 4.616381 4.323873 5.549644 5.573302 38 H 4.000688 2.892911 4.896600 5.052332 4.206128 39 H 3.348493 1.083079 6.577570 3.865396 2.147660 40 H 2.151835 3.864704 8.638636 1.082374 3.408568 41 H 3.837791 2.163607 8.896301 3.398124 1.083080 42 H 3.383805 4.640799 7.060587 4.035267 5.154166 43 H 7.560149 8.308702 2.211072 8.903838 9.563794 44 H 5.548140 4.734372 8.026728 6.045150 5.287497 45 H 9.254178 9.528917 2.741253 10.620374 10.868863 46 H 7.274309 6.540506 2.666888 8.539912 7.911081 47 H 11.240576 11.147391 4.656993 12.607123 12.525797 48 H 9.695891 8.747337 4.628862 10.931743 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862488 0.000000 23 C 4.793714 8.833710 0.000000 24 C 7.811203 2.540008 9.774900 0.000000 25 C 2.087925 7.700464 5.339122 7.992503 0.000000 26 C 8.931712 3.037013 11.082748 1.399785 9.188757 27 C 7.878866 3.763277 9.707790 1.399728 7.698446 28 C 9.957255 4.417220 12.178451 2.421144 10.001400 29 C 9.021475 4.947068 10.936435 2.420534 8.646731 30 C 9.999524 5.212815 12.114635 2.794989 9.757208 31 C 11.228854 6.624937 13.385376 4.230869 10.833855 32 H 4.830903 4.224762 4.834284 5.692923 5.969443 33 H 3.244510 3.825835 6.113913 4.578403 3.881779 34 H 2.647959 4.482013 5.158041 5.913715 4.134851 35 H 6.334689 4.872590 5.753817 4.900586 6.506163 36 H 6.022779 5.793865 4.352247 6.403381 6.492640 37 H 6.910360 4.664218 5.962952 5.391171 7.550672 38 H 3.711074 5.643506 5.102298 5.563323 3.195967 39 H 4.619212 7.250460 3.371472 7.377844 4.220341 40 H 4.692904 8.503466 2.160548 9.962315 5.997860 41 H 5.606982 9.411272 2.142773 9.805363 5.342048 42 H 1.080417 6.904649 4.870598 8.178550 3.147411 43 H 7.598902 1.079762 9.802715 2.944435 8.502101 44 H 3.131663 8.541808 5.902449 8.587414 1.080221 45 H 9.148759 2.750423 11.338873 2.161119 9.630567 46 H 7.193490 4.020108 8.789916 2.144556 6.896683 47 H 10.856492 5.083089 13.175908 3.404638 10.961765 48 H 9.290772 5.885380 11.076361 3.404059 8.677817 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807957 6.138674 8.075135 7.516941 8.387213 33 H 5.718906 4.781730 6.787755 6.016468 6.916991 34 H 6.978607 6.316744 8.182751 7.624240 8.468841 35 H 6.199242 4.730660 7.145891 5.910380 7.024106 36 H 7.666248 6.397430 8.729702 7.633916 8.718035 37 H 6.498487 5.637196 7.608742 6.883611 7.779285 38 H 6.920284 5.145047 7.755595 6.216085 7.451816 39 H 8.770515 6.954155 9.648406 8.025150 9.319313 40 H 11.140768 10.190218 12.368419 11.516043 12.542569 41 H 11.187052 9.438273 12.113405 10.512161 11.808683 42 H 9.231451 8.412817 10.340188 9.614051 10.515602 43 H 2.935193 4.300477 4.264966 5.302320 5.289531 44 H 9.786402 8.143467 10.491233 8.971913 10.120391 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229802 3.324488 0.000000 34 H 9.832310 2.600310 1.779572 0.000000 35 H 8.272758 3.058828 4.255718 4.717502 0.000000 36 H 10.003922 2.497813 4.736518 4.539452 1.776682 37 H 9.097572 2.479710 4.891964 4.857300 1.774825 38 H 8.616325 4.034446 2.553444 3.474546 3.463086 39 H 10.468847 4.281074 4.507418 4.623644 3.497814 40 H 13.900840 4.514719 6.141011 4.682639 6.493118 41 H 12.953327 5.773584 6.576041 6.170928 5.545532 42 H 11.793805 4.750608 3.640969 2.545055 6.731798 43 H 6.630675 5.161706 4.657629 5.256087 5.931009 44 H 11.101113 6.907142 4.770756 5.186336 7.115280 45 H 4.585071 6.837366 5.980168 7.034234 6.637969 46 H 4.601958 5.569611 4.236606 5.782518 3.917378 47 H 2.672987 8.953388 7.704781 9.042254 8.149800 48 H 2.675109 8.045876 6.467079 8.129055 6.150893 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967258 4.805640 0.000000 39 H 3.106227 4.656186 2.418277 0.000000 40 H 5.015870 6.213987 6.027249 4.947687 0.000000 41 H 4.496407 6.265189 4.757430 2.498573 4.295687 42 H 6.249195 7.040894 4.525805 5.268876 4.283319 43 H 6.834167 5.632789 6.630857 8.308555 9.340955 44 H 7.179371 8.307599 3.721492 4.599629 6.795797 45 H 7.954333 6.668966 7.476462 9.284413 11.194596 46 H 5.593549 5.068710 4.187150 5.924870 9.419215 47 H 9.702677 8.500439 8.802350 10.710309 13.280708 48 H 7.897270 7.324894 6.270218 7.989286 11.843341 41 42 43 44 45 41 H 0.000000 42 H 6.057155 0.000000 43 H 10.454116 7.573240 0.000000 44 H 5.576980 4.162660 9.346171 0.000000 45 H 11.632309 9.326106 2.300795 10.309591 0.000000 46 H 8.412640 7.795618 4.762603 7.313104 4.292191 47 H 13.167645 11.193258 4.724829 11.461020 2.458079 48 H 10.446747 9.977216 6.318507 8.879859 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832810 0.0629475 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0773818582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0351983116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3609 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000038 -0.000001452 -0.000000813 2 9 0.000000081 -0.000000987 -0.000000425 3 9 -0.000000021 0.000000730 -0.000000368 4 8 -0.000000096 0.000000718 0.000000134 5 7 0.000000156 -0.000000284 0.000001015 6 7 -0.000000022 -0.000000049 -0.000000575 7 7 0.000000020 0.000000308 0.000001449 8 7 0.000000012 -0.000000195 0.000002133 9 7 0.000000031 0.000000978 0.000000497 10 6 -0.000000010 0.000000019 -0.000000068 11 6 0.000000075 -0.000000183 -0.000000758 12 6 0.000000000 -0.000000636 0.000000431 13 6 0.000000053 0.000000219 -0.000000103 14 6 -0.000000046 0.000000534 -0.000001361 15 6 -0.000000030 -0.000000430 -0.000000770 16 6 0.000000062 -0.000000330 -0.000000243 17 6 -0.000000120 0.000000985 -0.000000161 18 6 0.000000059 -0.000000539 -0.000000493 19 6 -0.000000113 -0.000000138 -0.000000437 20 6 0.000000008 0.000001155 -0.000000121 21 6 -0.000000230 -0.000000745 0.000001529 22 6 0.000000047 -0.000001423 -0.000000794 23 6 0.000000025 0.000000605 -0.000000333 24 6 -0.000000021 -0.000000300 -0.000000310 25 6 0.000000068 -0.000000077 0.000002101 26 6 -0.000000031 -0.000000642 -0.000000410 27 6 0.000000052 0.000000340 -0.000000010 28 6 0.000000058 -0.000000351 -0.000000333 29 6 0.000000077 0.000000785 0.000000267 30 6 0.000000001 0.000000383 0.000000143 31 6 -0.000000253 0.000000509 0.000000411 32 1 0.000000022 -0.000000622 -0.000000968 33 1 0.000000023 -0.000000650 0.000000658 34 1 -0.000000008 -0.000001068 0.000000371 35 1 0.000000031 0.000000851 -0.000001106 36 1 0.000000010 0.000000759 -0.000001423 37 1 -0.000000045 0.000000283 -0.000001857 38 1 0.000000024 0.000000729 0.000000774 39 1 -0.000000029 0.000001346 0.000000094 40 1 0.000000009 -0.000000559 -0.000000514 41 1 -0.000000020 0.000001661 -0.000000021 42 1 0.000000043 -0.000001209 0.000001313 43 1 0.000000041 -0.000001788 -0.000000682 44 1 -0.000000028 0.000000615 0.000002519 45 1 0.000000046 -0.000001215 -0.000000638 46 1 -0.000000006 0.000000743 0.000000053 47 1 0.000000002 -0.000000683 -0.000000254 48 1 -0.000000044 0.000001300 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002519 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000059 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.86D-11 DEPred=-3.63D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00251 0.00360 0.00488 0.00515 0.00602 Eigenvalues --- 0.00676 0.01111 0.01241 0.01531 0.01709 Eigenvalues --- 0.01777 0.01838 0.01961 0.01991 0.02104 Eigenvalues --- 0.02150 0.02166 0.02178 0.02183 0.02197 Eigenvalues --- 0.02213 0.02224 0.02240 0.02252 0.02277 Eigenvalues --- 0.02285 0.02289 0.02368 0.02444 0.02492 Eigenvalues --- 0.02526 0.03013 0.03357 0.03904 0.04818 Eigenvalues --- 0.04998 0.05180 0.05434 0.05603 0.05686 Eigenvalues --- 0.05769 0.06205 0.06492 0.07007 0.07990 Eigenvalues --- 0.08286 0.08392 0.09242 0.10055 0.12298 Eigenvalues --- 0.13504 0.14303 0.15275 0.15685 0.15740 Eigenvalues --- 0.15914 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16026 0.16042 0.16140 0.16537 0.16921 Eigenvalues --- 0.17641 0.19244 0.20955 0.21687 0.21925 Eigenvalues --- 0.22475 0.22801 0.22906 0.23573 0.23815 Eigenvalues --- 0.24230 0.24292 0.24549 0.24885 0.25302 Eigenvalues --- 0.25654 0.25908 0.26505 0.27039 0.27201 Eigenvalues --- 0.28402 0.29239 0.29838 0.31377 0.31451 Eigenvalues --- 0.32488 0.33144 0.34009 0.34060 0.34422 Eigenvalues --- 0.34571 0.34635 0.34831 0.34856 0.35285 Eigenvalues --- 0.35420 0.35494 0.35531 0.35642 0.35655 Eigenvalues --- 0.35780 0.35943 0.36128 0.36360 0.36750 Eigenvalues --- 0.37646 0.38960 0.41792 0.42534 0.42848 Eigenvalues --- 0.43032 0.43966 0.44300 0.45994 0.46301 Eigenvalues --- 0.46806 0.47204 0.47534 0.47858 0.48591 Eigenvalues --- 0.48875 0.49612 0.49890 0.51197 0.51671 Eigenvalues --- 0.53124 0.53589 0.55227 0.56326 0.61197 Eigenvalues --- 0.63818 0.67816 1.28333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-7.62627943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51129475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 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2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 -0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82731 0.00000 0.00000 0.00001 0.00001 -2.82729 D6 -0.74198 0.00000 0.00000 0.00001 0.00001 -0.74197 D7 1.37385 0.00000 0.00000 0.00001 0.00001 1.37386 D8 3.03543 -0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 -0.00000 0.00000 -0.00000 -0.00000 0.01182 D10 -1.03352 0.00000 0.00000 0.00000 0.00000 -1.03351 D11 1.04953 0.00000 0.00000 0.00000 0.00000 1.04953 D12 3.11568 0.00000 0.00000 0.00000 0.00000 3.11568 D13 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 D14 -2.23755 0.00000 0.00000 0.00000 0.00000 -2.23754 D15 -0.17140 0.00000 0.00000 0.00000 0.00000 -0.17139 D16 -0.01814 -0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02637 -0.00000 0.00000 -0.00000 -0.00000 -3.02637 D19 0.11947 0.00000 0.00000 -0.00000 -0.00000 0.11947 D20 -0.00572 0.00000 0.00000 -0.00000 -0.00000 -0.00572 D21 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D22 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 0.00000 0.00000 3.13375 D26 0.01559 0.00000 0.00000 0.00000 0.00000 0.01559 D27 -3.13047 -0.00000 0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00833 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.90221 0.00000 0.00000 0.00001 0.00001 -0.90220 D31 1.26399 0.00000 0.00000 0.00001 0.00001 1.26400 D32 -2.97266 0.00000 0.00000 0.00001 0.00001 -2.97265 D33 -2.97260 0.00000 0.00000 0.00001 0.00001 -2.97259 D34 -0.80640 0.00000 0.00000 0.00001 0.00001 -0.80639 D35 1.24013 0.00000 0.00000 0.00001 0.00001 1.24014 D36 1.19358 0.00000 0.00000 0.00001 0.00001 1.19359 D37 -2.92341 0.00000 0.00000 0.00001 0.00001 -2.92340 D38 -0.87688 0.00000 0.00000 0.00001 0.00001 -0.87686 D39 1.23724 -0.00000 0.00000 -0.00001 -0.00001 1.23723 D40 -0.84653 -0.00000 0.00000 -0.00001 -0.00001 -0.84653 D41 -2.95255 -0.00000 0.00000 -0.00001 -0.00001 -2.95256 D42 -2.99179 -0.00000 0.00000 -0.00001 -0.00001 -2.99179 D43 1.20764 -0.00000 0.00000 -0.00001 -0.00001 1.20763 D44 -0.89839 -0.00000 0.00000 -0.00001 -0.00001 -0.89840 D45 -0.88317 -0.00000 0.00000 -0.00001 -0.00001 -0.88317 D46 -2.96693 0.00000 0.00000 -0.00001 -0.00001 -2.96694 D47 1.21023 0.00000 0.00000 -0.00001 -0.00001 1.21022 D48 -3.05756 0.00000 0.00000 -0.00000 -0.00000 -3.05756 D49 0.08104 0.00000 0.00000 -0.00001 -0.00001 0.08103 D50 1.16396 0.00000 0.00000 -0.00000 -0.00000 1.16396 D51 -1.98062 0.00000 0.00000 -0.00001 -0.00001 -1.98063 D52 -0.95431 -0.00000 0.00000 -0.00000 -0.00000 -0.95431 D53 2.18429 -0.00000 0.00000 -0.00001 -0.00001 2.18428 D54 1.11752 0.00000 0.00000 0.00002 0.00002 1.11753 D55 -0.98369 -0.00000 0.00000 0.00002 0.00002 -0.98368 D56 -3.07387 0.00000 0.00000 0.00002 0.00002 -3.07385 D57 -1.06754 0.00000 0.00000 0.00002 0.00002 -1.06752 D58 3.11444 0.00000 0.00000 0.00002 0.00002 3.11446 D59 1.02426 0.00000 0.00000 0.00002 0.00002 1.02428 D60 -3.12310 0.00000 0.00000 0.00002 0.00002 -3.12309 D61 1.05887 0.00000 0.00000 0.00002 0.00002 1.05889 D62 -1.03131 0.00000 0.00000 0.00002 0.00002 -1.03129 D63 1.92795 0.00000 0.00000 0.00003 0.00003 1.92798 D64 -1.21768 0.00000 0.00000 0.00003 0.00003 -1.21766 D65 -2.17885 0.00000 0.00000 0.00003 0.00003 -2.17882 D66 0.95870 0.00000 0.00000 0.00003 0.00003 0.95873 D67 -0.10691 0.00000 0.00000 0.00003 0.00003 -0.10688 D68 3.03064 0.00000 0.00000 0.00003 0.00003 3.03067 D69 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D70 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D71 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D74 0.01367 0.00000 0.00000 0.00000 0.00000 0.01367 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D77 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D78 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 -3.12280 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 0.00000 -0.00001 -0.00001 3.13061 D88 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D89 -2.93451 0.00000 0.00000 -0.00000 -0.00000 -2.93452 D90 0.20896 0.00000 0.00000 0.00000 0.00000 0.20896 D91 0.22283 0.00000 0.00000 0.00000 0.00000 0.22283 D92 -2.91688 0.00000 0.00000 0.00000 0.00000 -2.91687 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 -0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11709 -0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 -0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 0.00000 0.00000 0.00000 0.00000 3.12247 D112 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.401474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719711 2.594767 2 9 0 -3.548500 -0.954842 1.778529 3 9 0 -6.994537 -0.945066 -1.382986 4 8 0 -0.814693 0.222577 -1.278031 5 7 0 -2.097941 2.014385 0.698571 6 7 0 1.549809 -1.063097 0.252814 7 7 0 -1.832672 2.723065 -0.422926 8 7 0 -3.638112 3.568453 0.633384 9 7 0 8.612142 1.019717 -1.665169 10 6 0 -1.509663 -0.228793 -0.144029 11 6 0 -0.881546 -1.592057 0.276926 12 6 0 -1.347330 0.810978 0.992388 13 6 0 -2.997374 -0.431841 -0.467394 14 6 0 -0.813233 -2.562912 -0.906238 15 6 0 0.483069 -1.423742 0.893565 16 6 0 -3.942578 -0.781204 0.494760 17 6 0 -3.470310 -0.266422 -1.769009 18 6 0 2.649738 -0.992361 1.080793 19 6 0 -5.287166 -0.959090 0.221188 20 6 0 -4.810823 -0.435680 -2.096701 21 6 0 -3.181640 2.524970 1.303402 22 6 0 2.404303 -1.311087 2.387669 23 6 0 -5.698480 -0.778904 -1.090269 24 6 0 3.943154 -0.575762 0.505416 25 6 0 -2.782838 3.642503 -0.414593 26 6 0 5.141580 -0.713987 1.215392 27 6 0 3.975156 -0.026221 -0.781526 28 6 0 6.343819 -0.303497 0.662324 29 6 0 5.172792 0.385659 -1.344623 30 6 0 6.363280 0.250394 -0.622599 31 6 0 7.607147 0.675846 -1.200128 32 1 0 -1.539514 -2.010878 1.044092 33 1 0 -0.290319 1.069769 1.080934 34 1 0 -1.705016 0.422720 1.945129 35 1 0 -0.146068 -2.170499 -1.674227 36 1 0 -1.805652 -2.709210 -1.339311 37 1 0 -0.434479 -3.531953 -0.572743 38 1 0 -0.993020 1.173772 -1.371711 39 1 0 -2.753569 -0.004791 -2.537705 40 1 0 -5.985369 -1.226414 1.003866 41 1 0 -5.166840 -0.304936 -3.111206 42 1 0 -3.589773 2.111653 2.214389 43 1 0 3.087504 -1.316036 3.223790 44 1 0 -2.853461 4.391696 -1.189577 45 1 0 5.144376 -1.157936 2.204997 46 1 0 3.046691 0.073356 -1.331461 47 1 0 7.268796 -0.414913 1.216609 48 1 0 5.191299 0.813144 -2.340755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441136 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606257 4.266448 6.290062 0.000000 5 N 5.064256 3.476599 6.088340 2.960449 0.000000 6 N 2.560557 5.322808 8.700323 3.096339 4.793295 7 N 5.959203 4.617085 6.404822 2.831948 1.352905 8 N 7.145799 4.666861 5.975215 4.777038 2.188951 9 N 9.352720 12.792152 15.732400 9.468395 11.012833 10 C 3.850643 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126259 6.367304 2.390661 3.829337 12 C 3.656298 2.929384 6.373150 2.405145 1.448424 13 C 5.007410 2.370957 4.132677 2.418573 2.855253 14 C 3.925559 4.156387 6.407280 2.810193 5.017722 15 C 1.747183 4.154104 7.831118 3.018341 4.303528 16 C 5.225514 1.354072 3.587092 3.732832 3.355524 17 C 6.241875 3.614563 3.609674 2.744537 3.629659 18 C 2.536185 6.237500 9.954119 4.363761 5.632679 19 C 6.530942 2.334157 2.342795 4.862820 4.386411 20 C 7.387510 4.108576 2.353183 4.131898 4.601749 21 C 5.927769 3.531207 5.813434 4.191331 1.341984 22 C 1.717087 5.994483 10.133608 5.113846 5.846539 23 C 7.486018 3.589341 1.339051 4.988947 4.895537 24 C 3.984184 7.608509 11.105653 5.143456 6.575789 25 C 7.091310 5.150884 6.302538 4.039185 2.087819 26 C 4.712210 8.711638 12.413312 6.524684 7.753824 27 C 4.967133 8.001351 11.024526 4.821936 6.575504 28 C 6.085795 9.976379 13.509501 7.435456 8.754267 29 C 6.286278 9.360126 12.239943 5.990076 7.725992 30 C 6.763711 10.269440 13.432743 7.207888 8.743535 31 C 8.195600 11.661047 14.692514 8.434388 9.979252 32 H 2.780063 2.385505 6.064976 3.302415 4.078475 33 H 3.339763 3.898902 7.421388 2.560746 2.075090 34 H 3.322118 2.307350 6.397360 3.349851 2.059538 35 H 4.385143 4.997589 6.963335 2.516117 5.191650 36 H 4.794230 3.979479 5.480752 3.095341 5.152741 37 H 3.836539 4.676228 7.098087 3.839074 5.928339 38 H 5.209742 4.580993 6.364575 0.972290 2.492699 39 H 6.446270 4.490478 4.494808 2.323298 3.870452 40 H 6.937734 2.571416 2.606653 5.834597 5.070313 41 H 8.340399 5.191427 2.595570 4.751841 5.414037 42 H 5.801115 3.097591 5.820400 4.844242 2.129021 43 H 2.454607 6.801161 11.090877 6.153118 6.660126 44 H 8.040619 6.154527 6.757732 4.641762 3.128502 45 H 4.447791 8.705701 12.659864 7.039020 8.048857 46 H 4.889545 7.363815 10.092873 3.864635 5.861387 47 H 6.789965 10.845329 14.507984 8.483655 9.690490 48 H 7.106666 9.822340 12.349219 6.127812 7.988335 6 7 8 9 10 6 N 0.000000 7 N 5.121799 0.000000 8 N 6.964957 2.256122 0.000000 9 N 7.608766 10.655454 12.721955 0.000000 10 C 3.195922 2.982546 4.421962 10.311332 0.000000 11 C 2.488347 4.473781 5.861450 10.036095 1.558918 12 C 3.528816 2.427909 3.602809 10.310056 1.548845 13 C 4.646941 3.363323 4.198168 11.761060 1.535929 14 C 3.029326 5.405035 6.924162 10.111819 2.552272 15 C 1.295592 4.928672 6.478723 8.865632 2.544697 16 C 5.504936 4.192106 4.362503 12.865831 2.575323 17 C 5.470288 3.664810 4.528346 12.151155 2.546785 18 C 1.378549 6.013116 7.780634 6.865786 4.402709 19 C 6.837839 5.089860 4.836107 14.165620 3.864744 20 C 6.809664 4.652803 4.986151 13.508530 3.841014 21 C 6.030305 2.199810 1.321419 12.254448 3.531823 22 C 2.312847 6.490438 7.962300 7.771448 4.785393 23 C 7.377149 5.258669 5.110343 14.434661 4.329455 24 C 2.455485 6.715970 8.640978 5.390402 5.502307 25 C 6.431169 1.322215 1.354708 11.759613 4.084252 26 C 3.734870 7.945918 9.785757 4.831993 6.806062 27 C 2.833245 6.435684 8.537301 4.834920 5.525456 28 C 4.871059 8.785945 10.706623 3.509047 7.895122 29 C 4.216243 7.442414 9.574692 3.511966 6.817197 30 C 5.065679 8.563153 10.612015 2.595417 7.902017 31 C 6.467326 9.690476 11.755203 1.159536 9.222252 32 H 3.326910 4.964705 5.975092 10.935297 2.142043 33 H 2.936149 2.715480 4.201362 9.316512 2.161850 34 H 3.957963 3.303872 3.918313 10.946891 2.197092 35 H 2.795679 5.325163 7.103170 9.321148 2.823317 36 H 4.062471 5.509093 6.830703 11.069847 2.769256 37 H 3.273254 6.411134 7.882499 10.185894 3.500098 38 H 3.756148 2.001379 4.092850 9.610878 1.934247 39 H 5.236991 3.572329 4.858631 11.445100 2.706873 40 H 7.574276 5.905845 5.351413 15.008536 4.727034 41 H 7.550154 5.245219 5.600188 13.917833 4.710083 42 H 6.351545 3.227485 2.150391 12.850293 3.920036 43 H 3.354874 7.336280 8.706455 7.738170 5.801573 44 H 7.157098 2.100975 2.148626 11.960622 4.924214 45 H 4.091567 8.405198 10.096575 5.634337 7.117406 46 H 2.458070 5.626239 7.795057 5.655193 4.718225 47 H 5.835739 9.765843 11.626177 3.488179 8.885230 48 H 4.848435 7.527418 9.715747 3.493030 7.128402 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908091 3.082940 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174091 3.085124 1.393272 3.863947 4.489795 17 C 3.555961 3.645977 1.394717 3.616393 4.904885 18 C 3.670941 4.385932 5.882256 4.290349 2.217115 19 C 4.451207 4.387505 2.448527 4.884610 5.827830 20 C 4.733977 4.805456 2.437880 4.682206 6.159810 21 C 4.826386 2.529662 3.451435 6.031452 5.402813 22 C 3.915480 4.530422 6.172728 4.771732 2.436427 23 C 5.072799 5.079142 2.793635 5.204055 6.524029 24 C 4.935869 5.490848 7.009850 5.344600 3.583562 25 C 5.611928 3.472436 4.080330 6.529031 6.168003 26 C 6.158716 6.669423 8.315885 6.586322 4.723246 27 C 5.211498 5.672435 6.991378 5.420241 4.117482 28 C 7.349477 7.778481 9.410133 7.667381 5.971332 29 C 6.572351 6.939345 8.257690 6.687208 5.502446 30 C 7.529361 7.897844 9.386766 7.713461 6.299076 31 C 8.909713 9.219981 10.687363 9.026557 7.716496 32 H 1.094018 2.828866 2.627413 2.153141 2.111453 33 H 2.842762 1.091827 3.461256 4.173567 2.617410 34 H 2.742322 1.089221 2.867181 4.223692 3.050070 35 H 2.163913 4.176490 3.550961 1.090368 2.747182 36 H 2.171226 4.247188 2.714195 1.092635 3.446216 37 H 2.164486 4.705740 4.023708 1.092572 2.726996 38 H 3.221839 2.417875 2.722723 3.769854 3.749319 39 H 3.734439 3.886456 2.127910 3.601468 4.925734 40 H 5.168282 5.065817 3.424042 5.673246 6.472387 41 H 5.612474 5.716066 3.422344 5.377196 7.015083 42 H 4.980535 2.865937 3.743295 6.268896 5.552625 43 H 4.951116 5.401028 7.171637 5.816148 3.496374 44 H 6.468723 4.455439 4.879423 7.253233 7.020771 45 H 6.341739 6.891248 8.599824 6.866356 4.849566 46 H 4.559776 5.025115 6.126381 4.693584 3.710013 47 H 8.288350 8.705786 10.403383 8.627836 6.867909 48 H 7.036810 7.339176 8.491986 7.036333 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621681 6.789945 0.000000 19 C 1.383619 2.782381 7.983388 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487652 4.161119 6.813673 4.212256 4.793787 22 C 6.644305 7.271889 1.367388 7.998515 8.540138 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888416 7.760680 1.475648 9.242648 9.133606 25 C 4.662736 4.193657 7.295960 5.277361 4.855285 26 C 9.112945 9.125328 2.510953 10.478896 10.492748 27 C 8.055397 7.514504 2.481610 9.363027 8.893299 28 C 10.298847 10.110879 3.780989 11.657796 11.491550 29 C 9.372027 8.678048 3.761301 10.661653 10.045536 30 C 10.417456 9.913669 4.270407 11.743412 11.291778 31 C 11.764005 11.132005 5.706261 13.075032 12.499813 32 H 2.754738 3.832053 4.311446 3.978482 4.800759 33 H 4.136267 4.474363 3.591144 5.461127 5.727015 34 H 2.925694 4.169652 4.659766 4.208701 5.169069 35 H 4.587825 3.832111 4.098130 5.611684 4.994800 36 H 3.412840 2.987129 5.353034 4.197502 3.843649 37 H 4.583988 4.616386 4.323899 5.549642 5.573307 38 H 4.000693 2.892917 4.896590 5.052338 4.206135 39 H 3.348493 1.083080 6.577579 3.865397 2.147660 40 H 2.151835 3.864705 8.638621 1.082374 3.408568 41 H 3.837791 2.163606 8.896309 3.398124 1.083080 42 H 3.383817 4.640795 7.060556 4.035276 5.154160 43 H 7.560139 8.308709 2.211072 8.903826 9.563798 44 H 5.548158 4.734375 8.026696 6.045170 5.287503 45 H 9.254166 9.528921 2.741253 10.620363 10.868866 46 H 7.274286 6.540504 2.666888 8.539896 7.911083 47 H 11.240558 11.147392 4.656993 12.607108 12.525799 48 H 9.695865 8.747332 4.628862 10.931724 10.082736 21 22 23 24 25 21 C 0.000000 22 C 6.862487 0.000000 23 C 4.793717 8.833706 0.000000 24 C 7.811147 2.540008 9.774896 0.000000 25 C 2.087925 7.700465 5.339133 7.992443 0.000000 26 C 8.931662 3.037013 11.082743 1.399785 9.188703 27 C 7.878783 3.763277 9.707784 1.399728 7.698354 28 C 9.957186 4.417220 12.178446 2.421144 10.001326 29 C 9.021376 4.947068 10.936428 2.420534 8.646620 30 C 9.999433 5.212814 12.114628 2.794988 9.757107 31 C 11.228751 6.624936 13.385368 4.230869 10.833739 32 H 4.830914 4.224761 4.834278 5.692924 5.969450 33 H 3.244509 3.825836 6.113912 4.578350 3.881779 34 H 2.647959 4.482013 5.158031 5.913677 4.134851 35 H 6.334698 4.872574 5.753853 4.900588 6.506169 36 H 6.022783 5.793863 4.352265 6.403389 6.492631 37 H 6.910364 4.664221 5.962954 5.391211 7.550671 38 H 3.711068 5.643515 5.102304 5.563299 3.195959 39 H 4.619203 7.250473 3.371472 7.377852 4.220333 40 H 4.692920 8.503451 2.160548 9.962297 5.997882 41 H 5.606974 9.411279 2.142773 9.805371 5.342047 42 H 1.080417 6.904646 4.870598 8.178496 3.147410 43 H 7.598907 1.079762 9.802710 2.944435 8.502109 44 H 3.131663 8.541810 5.902465 8.587353 1.080221 45 H 9.148727 2.750423 11.338870 2.161119 9.630534 46 H 7.193401 4.020109 8.789910 2.144556 6.896583 47 H 10.856429 5.083089 13.175902 3.404638 10.961696 48 H 9.290658 5.885379 11.076353 3.404059 8.677686 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807958 6.138675 8.075137 7.516941 8.387214 33 H 5.718863 4.781655 6.787700 6.016387 6.916919 34 H 6.978575 6.316688 8.182709 7.624179 8.468786 35 H 6.199238 4.730679 7.145893 5.910402 7.024119 36 H 7.666255 6.397444 8.729712 7.633933 8.718049 37 H 6.498522 5.637253 7.608786 6.883674 7.779341 38 H 6.920264 5.145004 7.755567 6.216035 7.451774 39 H 8.770523 6.954161 9.648413 8.025154 9.319317 40 H 11.140750 10.190198 12.368398 11.516021 12.542546 41 H 11.187060 9.438283 12.113414 10.512171 11.808693 42 H 9.231401 8.412738 10.340121 9.613958 10.515515 43 H 2.935192 4.300477 4.264965 5.302319 5.289529 44 H 9.786346 8.143372 10.491155 8.971796 10.120285 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229726 3.324490 0.000000 34 H 9.832249 2.600318 1.779572 0.000000 35 H 8.272774 3.058828 4.255709 4.717504 0.000000 36 H 10.003938 2.497820 4.736507 4.539456 1.776682 37 H 9.097633 2.479703 4.891960 4.857302 1.774825 38 H 8.616278 4.034446 2.553443 3.474543 3.463090 39 H 10.468850 4.281072 4.507419 4.623638 3.497850 40 H 13.900815 4.514712 6.141009 4.682631 6.493143 41 H 12.953336 5.773580 6.576041 6.170919 5.545574 42 H 11.793706 4.750623 3.640967 2.545055 6.731810 43 H 6.630672 5.161704 4.657637 5.256091 5.930991 44 H 11.100990 6.907147 4.770756 5.186336 7.115284 45 H 4.585070 6.837368 5.980142 7.034215 6.637956 46 H 4.601957 5.569610 4.236522 5.782458 3.917407 47 H 2.672986 8.953390 7.704732 9.042216 8.149798 48 H 2.675109 8.045877 6.466989 8.128985 6.150924 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967238 4.805639 0.000000 39 H 3.106217 4.656193 2.418281 0.000000 40 H 5.015894 6.213983 6.027255 4.947688 0.000000 41 H 4.496414 6.265196 4.757436 2.498574 4.295687 42 H 6.249208 7.040901 4.525800 5.268868 4.283332 43 H 6.834164 5.632788 6.630871 8.308569 9.340937 44 H 7.179359 8.307597 3.721485 4.599621 6.795822 45 H 7.954336 6.668989 7.476452 9.284422 11.194580 46 H 5.593565 5.068772 4.187098 5.924875 9.419196 47 H 9.702686 8.500479 8.802324 10.710316 13.280688 48 H 7.897290 7.324964 6.270159 7.989288 11.843318 41 42 43 44 45 41 H 0.000000 42 H 6.057145 0.000000 43 H 10.454123 7.573241 0.000000 44 H 5.576982 4.162660 9.346180 0.000000 45 H 11.632317 9.326075 2.300795 10.309556 0.000000 46 H 8.412650 7.795535 4.762603 7.313001 4.292191 47 H 13.167654 11.193195 4.724827 11.460947 2.458079 48 H 10.446757 9.977108 6.318506 8.879719 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785302785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363467489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1456 486. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 -0.000001288 -0.000001089 2 9 -0.000000071 -0.000000980 -0.000000390 3 9 0.000000008 0.000000709 -0.000000392 4 8 0.000000005 0.000000629 0.000000222 5 7 -0.000000381 -0.000000451 0.000001747 6 7 -0.000000099 -0.000000295 -0.000000522 7 7 0.000000263 0.000000169 0.000001700 8 7 0.000000085 -0.000000859 0.000002107 9 7 -0.000000060 0.000000762 0.000000499 10 6 -0.000000091 0.000000085 -0.000000026 11 6 -0.000000061 -0.000000108 -0.000000819 12 6 0.000000038 -0.000000494 0.000000561 13 6 -0.000000101 0.000000260 -0.000000212 14 6 -0.000000003 0.000000446 -0.000001344 15 6 0.000000014 -0.000000576 -0.000000611 16 6 -0.000000088 -0.000000274 -0.000000553 17 6 0.000000180 0.000000981 0.000000237 18 6 -0.000000022 -0.000000664 -0.000000553 19 6 0.000000219 -0.000000154 -0.000000330 20 6 -0.000000122 0.000001074 -0.000000128 21 6 0.000000220 -0.000000763 0.000001211 22 6 -0.000000008 -0.000001240 -0.000000479 23 6 -0.000000066 0.000000516 -0.000000218 24 6 0.000000129 -0.000000271 -0.000000257 25 6 -0.000000317 0.000000693 0.000001996 26 6 0.000000201 -0.000000568 -0.000000338 27 6 -0.000000021 0.000000491 -0.000000188 28 6 -0.000000091 -0.000000340 -0.000000221 29 6 0.000000112 0.000000613 0.000000235 30 6 0.000000070 0.000000318 0.000000013 31 6 -0.000000043 0.000000745 0.000000371 32 1 0.000000143 -0.000000604 -0.000001077 33 1 0.000000015 -0.000000583 0.000000639 34 1 0.000000050 -0.000001003 0.000000178 35 1 -0.000000052 0.000000921 -0.000001118 36 1 -0.000000013 0.000000696 -0.000001402 37 1 0.000000009 0.000000288 -0.000001885 38 1 -0.000000028 0.000000748 0.000000616 39 1 -0.000000004 0.000001436 0.000000074 40 1 0.000000025 -0.000000593 -0.000000602 41 1 -0.000000068 0.000001697 -0.000000112 42 1 0.000000068 -0.000001183 0.000001075 43 1 0.000000068 -0.000001744 -0.000000701 44 1 0.000000009 0.000000679 0.000002427 45 1 -0.000000008 -0.000001176 -0.000000584 46 1 -0.000000079 0.000000711 0.000000065 47 1 -0.000000014 -0.000000666 -0.000000263 48 1 -0.000000047 0.000001210 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000150 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 200 209 DE= 2.82D-11 DEPred=-2.40D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00253 0.00345 0.00473 0.00509 0.00600 Eigenvalues --- 0.00861 0.01109 0.01251 0.01534 0.01747 Eigenvalues --- 0.01777 0.01850 0.01968 0.01999 0.02103 Eigenvalues --- 0.02150 0.02165 0.02180 0.02182 0.02203 Eigenvalues --- 0.02213 0.02231 0.02241 0.02264 0.02276 Eigenvalues --- 0.02285 0.02301 0.02361 0.02457 0.02498 Eigenvalues --- 0.02531 0.03021 0.03386 0.03908 0.04801 Eigenvalues --- 0.04928 0.05190 0.05425 0.05604 0.05686 Eigenvalues --- 0.05767 0.06165 0.06490 0.07172 0.07969 Eigenvalues --- 0.08280 0.08304 0.09232 0.09694 0.12280 Eigenvalues --- 0.13495 0.14289 0.15275 0.15685 0.15741 Eigenvalues --- 0.15912 0.15971 0.15984 0.15993 0.16005 Eigenvalues --- 0.16024 0.16040 0.16129 0.16523 0.16959 Eigenvalues --- 0.17677 0.19244 0.21023 0.21682 0.21927 Eigenvalues --- 0.22476 0.22800 0.22886 0.23571 0.23809 Eigenvalues --- 0.24238 0.24310 0.24550 0.24889 0.25296 Eigenvalues --- 0.25645 0.25903 0.26480 0.27035 0.27197 Eigenvalues --- 0.28393 0.29176 0.29811 0.31377 0.31439 Eigenvalues --- 0.32478 0.33147 0.34007 0.34069 0.34413 Eigenvalues --- 0.34566 0.34626 0.34831 0.34856 0.35285 Eigenvalues --- 0.35422 0.35494 0.35532 0.35640 0.35651 Eigenvalues --- 0.35773 0.35899 0.36107 0.36347 0.36738 Eigenvalues --- 0.37533 0.38947 0.41775 0.42512 0.42733 Eigenvalues --- 0.43032 0.43987 0.44267 0.45963 0.46295 Eigenvalues --- 0.46806 0.47196 0.47526 0.47859 0.48453 Eigenvalues --- 0.48868 0.49613 0.49881 0.50943 0.51669 Eigenvalues --- 0.52963 0.53590 0.55221 0.56333 0.61200 Eigenvalues --- 0.63703 0.66687 1.28110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.23462770D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52784992D-03 Quartic linear search produced a step of -0.66493. Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 0.00000 2.64440 R48 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 -0.00000 0.00000 0.00000 1.87699 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 -0.00000 0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 -0.00000 0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 -0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 0.00000 1.90156 A34 1.89872 0.00000 -0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 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A58 2.11217 0.00000 0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08538 0.00000 0.00000 -0.00000 0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 -0.00000 -0.00000 0.00000 0.00000 2.10063 A71 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 -0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 -0.00000 0.00000 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-3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 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 0.000030 0.000004 NO Predicted change in Energy=-6.907038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719670 2.594775 2 9 0 -3.548510 -0.954857 1.778520 3 9 0 -6.994524 -0.945092 -1.383019 4 8 0 -0.814691 0.222606 -1.278014 5 7 0 -2.097969 2.014389 0.698594 6 7 0 1.549816 -1.063085 0.252816 7 7 0 -1.832698 2.723082 -0.422895 8 7 0 -3.638160 3.568437 0.633405 9 7 0 8.612166 1.019642 -1.665200 10 6 0 -1.509665 -0.228777 -0.144019 11 6 0 -0.881540 -1.592040 0.276930 12 6 0 -1.347348 0.810988 0.992406 13 6 0 -2.997372 -0.431835 -0.467395 14 6 0 -0.813220 -2.562889 -0.906239 15 6 0 0.483075 -1.423719 0.893569 16 6 0 -3.942580 -0.781214 0.494750 17 6 0 -3.470301 -0.266411 -1.769012 18 6 0 2.649745 -0.992343 1.080795 19 6 0 -5.287164 -0.959110 0.221167 20 6 0 -4.810810 -0.435680 -2.096715 21 6 0 -3.181680 2.524954 1.303419 22 6 0 2.404307 -1.311052 2.387674 23 6 0 -5.698471 -0.778919 -1.090291 24 6 0 3.943164 -0.575760 0.505413 25 6 0 -2.782876 3.642507 -0.414563 26 6 0 5.141588 -0.713973 1.215396 27 6 0 3.975171 -0.026248 -0.781541 28 6 0 6.343829 -0.303502 0.662321 29 6 0 5.172811 0.385613 -1.344645 30 6 0 6.363296 0.250358 -0.622616 31 6 0 7.607168 0.675789 -1.200152 32 1 0 -1.539506 -2.010868 1.044094 33 1 0 -0.290339 1.069788 1.080959 34 1 0 -1.705035 0.422719 1.945143 35 1 0 -0.146058 -2.170468 -1.674225 36 1 0 -1.805639 -2.709192 -1.339311 37 1 0 -0.434460 -3.531929 -0.572747 38 1 0 -0.993027 1.173800 -1.371689 39 1 0 -2.753557 -0.004768 -2.537701 40 1 0 -5.985370 -1.226447 1.003838 41 1 0 -5.166822 -0.304932 -3.111222 42 1 0 -3.589818 2.111625 2.214398 43 1 0 3.087507 -1.315995 3.223796 44 1 0 -2.853503 4.391706 -1.189542 45 1 0 5.144379 -1.157899 2.205011 46 1 0 3.046708 0.073322 -1.331481 47 1 0 7.268804 -0.414910 1.216611 48 1 0 5.191322 0.813075 -2.340787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606244 4.266449 6.290062 0.000000 5 N 5.064241 3.476598 6.088341 2.960450 0.000000 6 N 2.560557 5.322820 8.700323 3.096342 4.793318 7 N 5.959186 4.617085 6.404825 2.831951 1.352905 8 N 7.145785 4.666853 5.975206 4.777037 2.188951 9 N 9.352721 12.792181 15.732405 9.468411 11.012902 10 C 3.850635 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367303 2.390661 3.829337 12 C 3.656283 2.929386 6.373151 2.405144 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855253 14 C 3.925567 4.156381 6.407269 2.810196 5.017722 15 C 1.747183 4.154112 7.831119 3.018336 4.303532 16 C 5.225517 1.354072 3.587092 3.732832 3.355523 17 C 6.241871 3.614563 3.609674 2.744537 3.629659 18 C 2.536185 6.237515 9.954121 4.363759 5.632699 19 C 6.530947 2.334156 2.342795 4.862820 4.386411 20 C 7.387509 4.108576 2.353183 4.131898 4.601749 21 C 5.927755 3.531200 5.813428 4.191329 1.341984 22 C 1.717087 5.994496 10.133612 5.113837 5.846541 23 C 7.486020 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608528 11.105656 5.143460 6.575825 25 C 7.091294 5.150881 6.302535 4.039186 2.087819 26 C 4.712210 8.711655 12.413315 6.524686 7.753852 27 C 4.967134 8.001375 11.024530 4.821949 6.575563 28 C 6.085795 9.976399 13.509505 7.435462 8.754307 29 C 6.286279 9.360153 12.239947 5.990091 7.726058 30 C 6.763712 10.269465 13.432747 7.207900 8.743592 31 C 8.195602 11.661074 14.692519 8.434402 9.979317 32 H 2.780065 2.385506 6.064980 3.302415 4.078473 33 H 3.339744 3.898904 7.421389 2.560745 2.075090 34 H 3.322106 2.307353 6.397364 3.349850 2.059537 35 H 4.385149 4.997584 6.963321 2.516120 5.191652 36 H 4.794237 3.979468 5.480738 3.095347 5.152740 37 H 3.836553 4.676223 7.098077 3.839077 5.928339 38 H 5.209727 4.580993 6.364574 0.972290 2.492701 39 H 6.446264 4.490478 4.494808 2.323298 3.870452 40 H 6.937741 2.571416 2.606653 5.834597 5.070313 41 H 8.340398 5.191427 2.595570 4.751841 5.414038 42 H 5.801104 3.097581 5.820391 4.844239 2.129021 43 H 2.454607 6.801174 11.090882 6.153108 6.660125 44 H 8.040602 6.154524 6.757729 4.641764 3.128502 45 H 4.447790 8.705713 12.659866 7.039018 8.048870 46 H 4.889546 7.363841 10.092877 3.864653 5.861454 47 H 6.789964 10.845348 14.507987 8.483659 9.690525 48 H 7.106668 9.822369 12.349223 6.127833 7.988414 6 7 8 9 10 6 N 0.000000 7 N 5.121821 0.000000 8 N 6.964980 2.256122 0.000000 9 N 7.608766 10.655525 12.722045 0.000000 10 C 3.195931 2.982548 4.421958 10.311353 0.000000 11 C 2.488346 4.473783 5.861446 10.036095 1.558918 12 C 3.528838 2.427909 3.602809 10.310107 1.548845 13 C 4.646945 3.363324 4.198160 11.761075 1.535929 14 C 3.029317 5.405039 6.924157 10.111798 2.552272 15 C 1.295592 4.928675 6.478726 8.865632 2.544698 16 C 5.504944 4.192107 4.362495 12.865851 2.575323 17 C 5.470288 3.664812 4.528338 12.151161 2.546784 18 C 1.378549 6.013132 7.780657 6.865787 4.402714 19 C 6.837844 5.089862 4.836097 14.165635 3.864744 20 C 6.809662 4.652806 4.986142 13.508532 3.841014 21 C 6.030328 2.199810 1.321419 12.254528 3.531819 22 C 2.312847 6.490435 7.962305 7.771449 4.785391 23 C 7.377150 5.258672 5.110334 14.434668 4.329455 24 C 2.455485 6.716003 8.641020 5.390403 5.502318 25 C 6.431191 1.322215 1.354708 11.759698 4.084251 26 C 3.734871 7.945942 9.785792 4.831994 6.806070 27 C 2.833244 6.435743 8.537367 4.834921 5.525475 28 C 4.871059 8.785983 10.706674 3.509047 7.895134 29 C 4.216243 7.442482 9.574773 3.511966 6.817218 30 C 5.065679 8.563211 10.612086 2.595417 7.902034 31 C 6.467326 9.690542 11.755286 1.159536 9.222272 32 H 3.326909 4.964705 5.975086 10.935296 2.142043 33 H 2.936178 2.715479 4.201364 9.316571 2.161850 34 H 3.957985 3.303872 3.918312 10.946941 2.197092 35 H 2.795671 5.325168 7.103166 9.321125 2.823317 36 H 4.062464 5.509097 6.830693 11.069826 2.769256 37 H 3.273240 6.411138 7.882493 10.185857 3.500098 38 H 3.756158 2.001383 4.092850 9.610912 1.934247 39 H 5.236988 3.572332 4.858624 11.445101 2.706873 40 H 7.574282 5.905847 5.351404 15.008555 4.727035 41 H 7.550150 5.245222 5.600181 13.917829 4.710083 42 H 6.351568 3.227485 2.150390 12.850373 3.920031 43 H 3.354874 7.336274 8.706458 7.738173 5.801570 44 H 7.157119 2.100975 2.148626 11.960711 4.924213 45 H 4.091569 8.405207 10.096593 5.634337 7.117409 46 H 2.458069 5.626310 7.795131 5.655193 4.718248 47 H 5.835739 9.765875 11.626223 3.488179 8.885240 48 H 4.848434 7.527503 9.715843 3.493030 7.128427 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863940 4.489799 17 C 3.555960 3.645977 1.394717 3.616388 4.904883 18 C 3.670941 4.385951 5.882261 4.290343 2.217115 19 C 4.451206 4.387506 2.448527 4.884601 5.827834 20 C 4.733976 4.805457 2.437880 4.682198 6.159809 21 C 4.826382 2.529661 3.451428 6.031446 5.402817 22 C 3.915480 4.530424 6.172729 4.771734 2.436427 23 C 5.072798 5.079144 2.793636 5.204046 6.524030 24 C 4.935869 5.490878 7.009858 5.344590 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168006 26 C 6.158716 6.669446 8.315892 6.586316 4.723246 27 C 5.211498 5.672482 6.991391 5.420220 4.117482 28 C 7.349477 7.778512 9.410142 7.667370 5.971332 29 C 6.572350 6.939396 8.257705 6.687185 5.502446 30 C 7.529361 7.897888 9.386778 7.713443 6.299076 31 C 8.909713 9.220029 10.687377 9.026537 7.716496 32 H 1.094018 2.828863 2.627417 2.153141 2.111453 33 H 2.842764 1.091827 3.461257 4.173572 2.617415 34 H 2.742322 1.089221 2.867183 4.223691 3.050076 35 H 2.163913 4.176493 3.550955 1.090368 2.747182 36 H 2.171226 4.247187 2.714189 1.092635 3.446216 37 H 2.164487 4.705740 4.023705 1.092572 2.726995 38 H 3.221839 2.417875 2.722722 3.769857 3.749317 39 H 3.734439 3.886456 2.127910 3.601467 4.925731 40 H 5.168281 5.065819 3.424042 5.673236 6.472392 41 H 5.612473 5.716067 3.422344 5.377189 7.015081 42 H 4.980530 2.865936 3.743286 6.268887 5.552629 43 H 4.951117 5.401028 7.171638 5.816150 3.496374 44 H 6.468724 4.455439 4.879420 7.253234 7.020774 45 H 6.341741 6.891258 8.599828 6.866357 4.849567 46 H 4.559775 5.025169 6.126396 4.693558 3.710013 47 H 8.288350 8.705812 10.403391 8.627829 6.867909 48 H 7.036809 7.339236 8.492003 7.036305 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621690 6.789944 0.000000 19 C 1.383619 2.782380 7.983395 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487644 4.161112 6.813697 4.212248 4.793780 22 C 6.644312 7.271887 1.367388 7.998522 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888428 7.760681 1.475648 9.242657 9.133606 25 C 4.662732 4.193654 7.295979 5.277357 4.855282 26 C 9.112956 9.125329 2.510953 10.478905 10.492747 27 C 8.055413 7.514508 2.481610 9.363040 8.893300 28 C 10.298860 10.110880 3.780989 11.657806 11.491550 29 C 9.372045 8.678053 3.761301 10.661667 10.045538 30 C 10.417473 9.913673 4.270407 11.743425 11.291779 31 C 11.764023 11.132010 5.706262 13.075047 12.499815 32 H 2.754741 3.832058 4.311445 3.978486 4.800764 33 H 4.136268 4.474362 3.591167 5.461129 5.727015 34 H 2.925697 4.169654 4.659786 4.208704 5.169072 35 H 4.587817 3.832102 4.098125 5.611673 4.994788 36 H 3.412829 2.987125 5.353030 4.197487 3.843641 37 H 4.583982 4.616382 4.323889 5.549634 5.573301 38 H 4.000693 2.892916 4.896595 5.052338 4.206133 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638631 1.082374 3.408568 41 H 3.837791 2.163606 8.896305 3.398124 1.083080 42 H 3.383806 4.640786 7.060581 4.035265 5.154152 43 H 7.560147 8.308707 2.211072 8.903835 9.563797 44 H 5.548155 4.734372 8.026714 6.045167 5.287501 45 H 9.254173 9.528920 2.741253 10.620370 10.868866 46 H 7.274304 6.540508 2.666889 8.539910 7.911084 47 H 11.240570 11.147393 4.656993 12.607117 12.525799 48 H 9.695886 8.747338 4.628862 10.931739 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793710 8.833709 0.000000 24 C 7.811187 2.540008 9.774900 0.000000 25 C 2.087925 7.700465 5.339130 7.992481 0.000000 26 C 8.931696 3.037012 11.082747 1.399785 9.188733 27 C 7.878846 3.763278 9.707790 1.399728 7.698418 28 C 9.957234 4.417220 12.178450 2.421144 10.001371 29 C 9.021450 4.947069 10.936435 2.420534 8.646698 30 C 9.999499 5.212815 12.114634 2.794989 9.757174 31 C 11.228826 6.624937 13.385375 4.230869 10.833817 32 H 4.830908 4.224762 4.834282 5.692923 5.969447 33 H 3.244511 3.825837 6.113913 4.578387 3.881780 34 H 2.647958 4.482019 5.158035 5.913708 4.134851 35 H 6.334695 4.872575 5.753840 4.900577 6.506170 36 H 6.022773 5.793864 4.352253 6.403380 6.492629 37 H 6.910358 4.664224 5.962946 5.391193 7.550670 38 H 3.711068 5.643508 5.102303 5.563313 3.195961 39 H 4.619197 7.250467 3.371472 7.377849 4.220331 40 H 4.692913 8.503461 2.160548 9.962309 5.997878 41 H 5.606968 9.411277 2.142773 9.805368 5.342045 42 H 1.080417 6.904656 4.870588 8.178537 3.147410 43 H 7.598912 1.079762 9.802714 2.944436 8.502106 44 H 3.131663 8.541808 5.902462 8.587390 1.080221 45 H 9.148745 2.750421 11.338873 2.161119 9.630548 46 H 7.193471 4.020110 8.789916 2.144556 6.896657 47 H 10.856471 5.083089 13.175907 3.404638 10.961736 48 H 9.290745 5.885381 11.076361 3.404059 8.677780 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138674 8.075135 7.516940 8.387213 33 H 5.718890 4.781713 6.787737 6.016450 6.916972 34 H 6.978599 6.316733 8.182741 7.624228 8.468829 35 H 6.199233 4.730655 7.145883 5.910376 7.024100 36 H 7.666249 6.397426 8.729702 7.633912 8.718033 37 H 6.498510 5.637219 7.608767 6.883637 7.779311 38 H 6.920274 5.145034 7.755583 6.216070 7.451802 39 H 8.770520 6.954160 9.648410 8.025154 9.319317 40 H 11.140762 10.190213 12.368412 11.516037 12.542562 41 H 11.187056 9.438279 12.113410 10.512167 11.808689 42 H 9.231438 8.412800 10.340170 9.614030 10.515581 43 H 2.935191 4.300479 4.264965 5.302322 5.289531 44 H 9.786375 8.143436 10.491200 8.971875 10.120353 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229783 3.324487 0.000000 34 H 9.832296 2.600314 1.779572 0.000000 35 H 8.272753 3.058828 4.255716 4.717505 0.000000 36 H 10.003919 2.497820 4.736510 4.539452 1.776682 37 H 9.097599 2.479703 4.891964 4.857301 1.774825 38 H 8.616309 4.034446 2.553443 3.474544 3.463093 39 H 10.468850 4.281077 4.507418 4.623639 3.497843 40 H 13.900833 4.514715 6.141011 4.682635 6.493132 41 H 12.953332 5.773585 6.576041 6.170921 5.545561 42 H 11.793780 4.750614 3.640970 2.545055 6.731804 43 H 6.630675 5.161705 4.657635 5.256096 5.930993 44 H 11.101071 6.907146 4.770756 5.186336 7.115286 45 H 4.585071 6.837368 5.980154 7.034228 6.637959 46 H 4.601957 5.569610 4.236590 5.782509 3.917374 47 H 2.672987 8.953388 7.704763 9.042244 8.149791 48 H 2.675109 8.045875 6.467060 8.129042 6.150891 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805642 0.000000 39 H 3.106219 4.656192 2.418279 0.000000 40 H 5.015878 6.213974 6.027255 4.947688 0.000000 41 H 4.496407 6.265190 4.757435 2.498573 4.295687 42 H 6.249193 7.040892 4.525799 5.268861 4.283322 43 H 6.834166 5.632793 6.630861 8.308562 9.340949 44 H 7.179359 8.307598 3.721487 4.599620 6.795818 45 H 7.954337 6.668988 7.476453 9.284419 11.194589 46 H 5.593542 5.068731 4.187138 5.924875 9.419211 47 H 9.702679 8.500464 8.802338 10.710313 13.280700 48 H 7.897264 7.324919 6.270203 7.989290 11.843336 41 42 43 44 45 41 H 0.000000 42 H 6.057137 0.000000 43 H 10.454121 7.573251 0.000000 44 H 5.576980 4.162660 9.346176 0.000000 45 H 11.632314 9.326096 2.300791 10.309569 0.000000 46 H 8.412646 7.795602 4.762606 7.313075 4.292191 47 H 13.167650 11.193240 4.724827 11.460987 2.458078 48 H 10.446753 9.977192 6.318509 8.879818 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775728832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353893482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3027 1979. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000026 -0.000001501 -0.000000910 2 9 0.000000011 -0.000000963 -0.000000418 3 9 -0.000000008 0.000000782 -0.000000351 4 8 -0.000000049 0.000000643 0.000000166 5 7 0.000000099 -0.000000484 0.000001149 6 7 0.000000055 -0.000000026 -0.000000485 7 7 -0.000000224 0.000000086 0.000001486 8 7 0.000000077 -0.000000256 0.000002043 9 7 0.000000021 0.000001012 0.000000501 10 6 0.000000039 0.000000068 -0.000000024 11 6 -0.000000041 -0.000000113 -0.000000782 12 6 -0.000000015 -0.000000583 0.000000561 13 6 0.000000013 0.000000227 -0.000000163 14 6 -0.000000001 0.000000459 -0.000001334 15 6 0.000000001 -0.000000565 -0.000000750 16 6 0.000000006 -0.000000295 -0.000000306 17 6 -0.000000020 0.000000901 -0.000000069 18 6 0.000000032 -0.000000591 -0.000000522 19 6 0.000000004 -0.000000113 -0.000000398 20 6 0.000000009 0.000001140 -0.000000116 21 6 0.000000045 -0.000000651 0.000001510 22 6 0.000000058 -0.000001368 -0.000000728 23 6 -0.000000055 0.000000561 -0.000000302 24 6 -0.000000038 -0.000000298 -0.000000345 25 6 0.000000022 0.000000248 0.000002119 26 6 0.000000026 -0.000000702 -0.000000395 27 6 0.000000001 0.000000400 -0.000000007 28 6 0.000000049 -0.000000313 -0.000000249 29 6 0.000000019 0.000000736 0.000000242 30 6 0.000000074 0.000000385 0.000000081 31 6 -0.000000190 0.000000537 0.000000418 32 1 0.000000026 -0.000000563 -0.000001053 33 1 0.000000001 -0.000000597 0.000000629 34 1 0.000000031 -0.000001076 0.000000313 35 1 -0.000000023 0.000000920 -0.000001139 36 1 -0.000000021 0.000000708 -0.000001396 37 1 0.000000007 0.000000292 -0.000001863 38 1 -0.000000006 0.000000748 0.000000692 39 1 -0.000000028 0.000001345 0.000000087 40 1 0.000000007 -0.000000546 -0.000000537 41 1 -0.000000044 0.000001684 -0.000000050 42 1 0.000000027 -0.000001236 0.000001300 43 1 0.000000032 -0.000001783 -0.000000717 44 1 -0.000000026 0.000000619 0.000002488 45 1 0.000000028 -0.000001226 -0.000000654 46 1 -0.000000013 0.000000715 0.000000075 47 1 -0.000000007 -0.000000660 -0.000000266 48 1 -0.000000040 0.000001291 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002488 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000093 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 5.46D-12 DEPred=-6.91D-11 R=-7.90D-02 Trust test=-7.90D-02 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00253 0.00345 0.00473 0.00509 0.00600 Eigenvalues --- 0.00861 0.01109 0.01251 0.01534 0.01747 Eigenvalues --- 0.01777 0.01850 0.01968 0.01999 0.02103 Eigenvalues --- 0.02150 0.02165 0.02180 0.02182 0.02203 Eigenvalues --- 0.02213 0.02231 0.02241 0.02264 0.02276 Eigenvalues --- 0.02285 0.02301 0.02361 0.02457 0.02498 Eigenvalues --- 0.02531 0.03021 0.03386 0.03908 0.04801 Eigenvalues --- 0.04928 0.05190 0.05425 0.05604 0.05686 Eigenvalues --- 0.05767 0.06165 0.06490 0.07172 0.07969 Eigenvalues --- 0.08280 0.08304 0.09232 0.09694 0.12280 Eigenvalues --- 0.13495 0.14289 0.15275 0.15685 0.15741 Eigenvalues --- 0.15912 0.15971 0.15984 0.15993 0.16005 Eigenvalues --- 0.16024 0.16040 0.16129 0.16523 0.16959 Eigenvalues --- 0.17677 0.19244 0.21023 0.21682 0.21927 Eigenvalues --- 0.22476 0.22800 0.22886 0.23571 0.23809 Eigenvalues --- 0.24238 0.24310 0.24550 0.24889 0.25296 Eigenvalues --- 0.25645 0.25903 0.26480 0.27035 0.27197 Eigenvalues --- 0.28393 0.29176 0.29811 0.31377 0.31439 Eigenvalues --- 0.32478 0.33147 0.34007 0.34069 0.34413 Eigenvalues --- 0.34566 0.34626 0.34831 0.34856 0.35285 Eigenvalues --- 0.35422 0.35494 0.35532 0.35640 0.35651 Eigenvalues --- 0.35773 0.35899 0.36107 0.36347 0.36738 Eigenvalues --- 0.37533 0.38947 0.41775 0.42512 0.42733 Eigenvalues --- 0.43032 0.43987 0.44267 0.45963 0.46295 Eigenvalues --- 0.46806 0.47196 0.47526 0.47859 0.48453 Eigenvalues --- 0.48868 0.49613 0.49881 0.50943 0.51669 Eigenvalues --- 0.52963 0.53590 0.55221 0.56333 0.61200 Eigenvalues --- 0.63703 0.66687 1.28110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.23326615D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52784990D-03 Quartic linear search produced a step of -0.60632. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 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1.87699 0.00000 -0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.674812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719706 2.594766 2 9 0 -3.548503 -0.954848 1.778525 3 9 0 -6.994533 -0.945077 -1.382996 4 8 0 -0.814694 0.222585 -1.278031 5 7 0 -2.097950 2.014385 0.698578 6 7 0 1.549810 -1.063088 0.252816 7 7 0 -1.832682 2.723072 -0.422916 8 7 0 -3.638123 3.568452 0.633399 9 7 0 8.612151 1.019682 -1.665182 10 6 0 -1.509663 -0.228788 -0.144030 11 6 0 -0.881544 -1.592052 0.276925 12 6 0 -1.347334 0.810981 0.992390 13 6 0 -2.997374 -0.431839 -0.467395 14 6 0 -0.813228 -2.562907 -0.906240 15 6 0 0.483071 -1.423735 0.893565 16 6 0 -3.942579 -0.781208 0.494756 17 6 0 -3.470308 -0.266418 -1.769011 18 6 0 2.649739 -0.992351 1.080795 19 6 0 -5.287165 -0.959099 0.221181 20 6 0 -4.810820 -0.435679 -2.096706 21 6 0 -3.181648 2.524966 1.303412 22 6 0 2.404303 -1.311077 2.387671 23 6 0 -5.698477 -0.778911 -1.090276 24 6 0 3.943156 -0.575756 0.505418 25 6 0 -2.782849 3.642509 -0.414577 26 6 0 5.141581 -0.713971 1.215398 27 6 0 3.975161 -0.026232 -0.781532 28 6 0 6.343820 -0.303490 0.662327 29 6 0 5.172799 0.385638 -1.344632 30 6 0 6.363285 0.250382 -0.622605 31 6 0 7.607155 0.675822 -1.200137 32 1 0 -1.539512 -2.010873 1.044089 33 1 0 -0.290324 1.069774 1.080939 34 1 0 -1.705021 0.422717 1.945130 35 1 0 -0.146066 -2.170490 -1.674229 36 1 0 -1.805647 -2.709210 -1.339311 37 1 0 -0.434468 -3.531946 -0.572745 38 1 0 -0.993023 1.173780 -1.371709 39 1 0 -2.753567 -0.004780 -2.537704 40 1 0 -5.985368 -1.226428 1.003856 41 1 0 -5.166837 -0.304933 -3.111211 42 1 0 -3.589781 2.111644 2.214396 43 1 0 3.087503 -1.316027 3.223792 44 1 0 -2.853474 4.391705 -1.189558 45 1 0 5.144375 -1.157907 2.205009 46 1 0 3.046697 0.073339 -1.331470 47 1 0 7.268796 -0.414900 1.216615 48 1 0 5.191308 0.813108 -2.340771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441137 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606259 4.266450 6.290060 0.000000 5 N 5.064255 3.476598 6.088341 2.960451 0.000000 6 N 2.560556 5.322810 8.700323 3.096341 4.793297 7 N 5.959203 4.617085 6.404825 2.831952 1.352905 8 N 7.145797 4.666860 5.975222 4.777043 2.188951 9 N 9.352721 12.792161 15.732403 9.468403 11.012858 10 C 3.850644 2.894866 5.668501 1.404521 2.467366 11 C 2.837049 3.126260 6.367303 2.390662 3.829337 12 C 3.656297 2.929386 6.373151 2.405146 1.448424 13 C 5.007411 2.370958 4.132677 2.418572 2.855253 14 C 3.925559 4.156386 6.407277 2.810195 5.017723 15 C 1.747183 4.154106 7.831118 3.018343 4.303529 16 C 5.225515 1.354072 3.587092 3.732832 3.355524 17 C 6.241875 3.614563 3.609674 2.744534 3.629659 18 C 2.536185 6.237503 9.954119 4.363763 5.632681 19 C 6.530943 2.334156 2.342795 4.862819 4.386412 20 C 7.387510 4.108576 2.353183 4.131896 4.601749 21 C 5.927766 3.531206 5.813439 4.191333 1.341984 22 C 1.717087 5.994485 10.133608 5.113847 5.846539 23 C 7.486018 3.589340 1.339051 4.988946 4.895539 24 C 3.984185 7.608513 11.105654 5.143460 6.575797 25 C 7.091309 5.150885 6.302544 4.039191 2.087819 26 C 4.712210 8.711641 12.413313 6.524687 7.753827 27 C 4.967134 8.001358 11.024528 4.821943 6.575523 28 C 6.085796 9.976383 13.509502 7.435461 8.754276 29 C 6.286280 9.360135 12.239945 5.990084 7.726015 30 C 6.763713 10.269447 13.432745 7.207895 8.743553 31 C 8.195602 11.661055 14.692516 8.434396 9.979274 32 H 2.780063 2.385504 6.064975 3.302414 4.078472 33 H 3.339763 3.898904 7.421389 2.560749 2.075090 34 H 3.322116 2.307350 6.397360 3.349851 2.059537 35 H 4.385144 4.997587 6.963329 2.516118 5.191651 36 H 4.794229 3.979476 5.480749 3.095346 5.152745 37 H 3.836537 4.676229 7.098087 3.839076 5.928340 38 H 5.209743 4.580995 6.364574 0.972290 2.492703 39 H 6.446270 4.490478 4.494808 2.323295 3.870450 40 H 6.937734 2.571416 2.606653 5.834596 5.070314 41 H 8.340400 5.191427 2.595570 4.751838 5.414037 42 H 5.801111 3.097589 5.820405 4.844244 2.129020 43 H 2.454608 6.801163 11.090877 6.153120 6.660126 44 H 8.040619 6.154528 6.757739 4.641768 3.128502 45 H 4.447791 8.705702 12.659864 7.039022 8.048853 46 H 4.889546 7.363824 10.092875 3.864644 5.861411 47 H 6.789965 10.845333 14.507985 8.483659 9.690496 48 H 7.106668 9.822350 12.349222 6.127822 7.988365 6 7 8 9 10 6 N 0.000000 7 N 5.121803 0.000000 8 N 6.964959 2.256122 0.000000 9 N 7.608765 10.655482 12.721986 0.000000 10 C 3.195923 2.982548 4.421964 10.311339 0.000000 11 C 2.488347 4.473782 5.861450 10.036094 1.558918 12 C 3.528817 2.427909 3.602809 10.310073 1.548845 13 C 4.646941 3.363324 4.198171 11.761066 1.535929 14 C 3.029326 5.405040 6.924166 10.111810 2.552273 15 C 1.295592 4.928675 6.478723 8.865631 2.544698 16 C 5.504937 4.192107 4.362506 12.865838 2.575324 17 C 5.470288 3.664811 4.528351 12.151158 2.546784 18 C 1.378549 6.013120 7.780636 6.865786 4.402710 19 C 6.837839 5.089862 4.836112 14.165625 3.864745 20 C 6.809664 4.652805 4.986157 13.508533 3.841014 21 C 6.030305 2.199810 1.321419 12.254474 3.531824 22 C 2.312847 6.490439 7.962298 7.771450 4.785393 23 C 7.377149 5.258671 5.110350 14.434664 4.329455 24 C 2.455485 6.715979 8.640986 5.390402 5.502310 25 C 6.431173 1.322215 1.354708 11.759645 4.084255 26 C 3.734871 7.945922 9.785759 4.831993 6.806063 27 C 2.833244 6.435706 8.537322 4.834920 5.525462 28 C 4.871059 8.785956 10.706632 3.509047 7.895125 29 C 4.216242 7.442441 9.574720 3.511966 6.817204 30 C 5.065679 8.563174 10.612036 2.595417 7.902022 31 C 6.467325 9.690501 11.755230 1.159536 9.222258 32 H 3.326909 4.964704 5.975090 10.935295 2.142042 33 H 2.936151 2.715481 4.201361 9.316531 2.161851 34 H 3.957963 3.303872 3.918312 10.946907 2.197091 35 H 2.795683 5.325167 7.103173 9.321140 2.823316 36 H 4.062472 5.509101 6.830709 11.069839 2.769259 37 H 3.273251 6.411138 7.882502 10.185875 3.500099 38 H 3.756150 2.001384 4.092856 9.610892 1.934247 39 H 5.236991 3.572330 4.858634 11.445102 2.706872 40 H 7.574276 5.905847 5.351417 15.008542 4.727035 41 H 7.550154 5.245220 5.600195 13.917834 4.710083 42 H 6.351545 3.227485 2.150390 12.850318 3.920036 43 H 3.354874 7.336281 8.706453 7.738175 5.801573 44 H 7.157103 2.100975 2.148626 11.960657 4.924217 45 H 4.091570 8.405195 10.096568 5.634337 7.117406 46 H 2.458068 5.626268 7.795084 5.655193 4.718232 47 H 5.835739 9.765850 11.626182 3.488178 8.885232 48 H 4.848433 7.527454 9.715784 3.493030 7.128410 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529467 0.000000 14 C 1.532026 3.908092 3.082941 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174090 3.085125 1.393272 3.863945 4.489795 17 C 3.555961 3.645976 1.394717 3.616395 4.904885 18 C 3.670941 4.385934 5.882257 4.290349 2.217115 19 C 4.451206 4.387506 2.448527 4.884607 5.827830 20 C 4.733976 4.805457 2.437880 4.682206 6.159810 21 C 4.826385 2.529662 3.451436 6.031453 5.402813 22 C 3.915481 4.530422 6.172728 4.771733 2.436427 23 C 5.072798 5.079143 2.793636 5.204053 6.524029 24 C 4.935869 5.490854 7.009853 5.344599 3.583562 25 C 5.611930 3.472436 4.080334 6.529037 6.168006 26 C 6.158717 6.669425 8.315887 6.586324 4.723247 27 C 5.211497 5.672449 6.991383 5.420234 4.117482 28 C 7.349477 7.778486 9.410135 7.667379 5.971332 29 C 6.572350 6.939361 8.257696 6.687199 5.502446 30 C 7.529360 7.897856 9.386770 7.713455 6.299076 31 C 8.909712 9.219996 10.687368 9.026549 7.716495 32 H 1.094018 2.828863 2.627412 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617411 34 H 2.742319 1.089220 2.867180 4.223690 3.050069 35 H 2.163913 4.176491 3.550959 1.090368 2.747184 36 H 2.171227 4.247190 2.714197 1.092635 3.446216 37 H 2.164487 4.705739 4.023710 1.092572 2.726993 38 H 3.221839 2.417876 2.722723 3.769856 3.749321 39 H 3.734439 3.886454 2.127910 3.601472 4.925735 40 H 5.168281 5.065819 3.424042 5.673242 6.472387 41 H 5.612474 5.716066 3.422344 5.377197 7.015084 42 H 4.980533 2.865936 3.743295 6.268895 5.552623 43 H 4.951117 5.401028 7.171637 5.816148 3.496374 44 H 6.468727 4.455440 4.879427 7.253241 7.020775 45 H 6.341742 6.891244 8.599825 6.866362 4.849567 46 H 4.559774 5.025132 6.126387 4.693573 3.710012 47 H 8.288350 8.705789 10.403385 8.627836 6.867909 48 H 7.036807 7.339197 8.491992 7.036321 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621682 6.789945 0.000000 19 C 1.383619 2.782380 7.983388 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487654 4.161121 6.813674 4.212260 4.793790 22 C 6.644306 7.271889 1.367388 7.998515 8.540138 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888418 7.760681 1.475648 9.242650 9.133607 25 C 4.662739 4.193662 7.295963 5.277365 4.855291 26 C 9.112947 9.125329 2.510954 10.478898 10.492749 27 C 8.055402 7.514507 2.481610 9.363031 8.893301 28 C 10.298849 10.110880 3.780989 11.657798 11.491551 29 C 9.372033 8.678052 3.761301 10.661658 10.045538 30 C 10.417461 9.913672 4.270407 11.743415 11.291780 31 C 11.764010 11.132008 5.706262 13.075037 12.499815 32 H 2.754736 3.832053 4.311446 3.978480 4.800759 33 H 4.136268 4.474363 3.591147 5.461129 5.727015 34 H 2.925694 4.169650 4.659767 4.208701 5.169069 35 H 4.587821 3.832109 4.098134 5.611679 4.994796 36 H 3.412838 2.987134 5.353035 4.197498 3.843651 37 H 4.583989 4.616389 4.323896 5.549642 5.573309 38 H 4.000694 2.892916 4.896593 5.052339 4.206133 39 H 3.348493 1.083080 6.577580 3.865397 2.147660 40 H 2.151835 3.864704 8.638622 1.082374 3.408568 41 H 3.837791 2.163607 8.896309 3.398124 1.083080 42 H 3.383818 4.640796 7.060556 4.035279 5.154163 43 H 7.560140 8.308710 2.211072 8.903827 9.563798 44 H 5.548162 4.734381 8.026700 6.045175 5.287511 45 H 9.254166 9.528922 2.741254 10.620363 10.868867 46 H 7.274292 6.540507 2.666888 8.539901 7.911085 47 H 11.240560 11.147393 4.656993 12.607109 12.525800 48 H 9.695872 8.747336 4.628862 10.931730 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862485 0.000000 23 C 4.793722 8.833706 0.000000 24 C 7.811153 2.540009 9.774897 0.000000 25 C 2.087925 7.700465 5.339139 7.992452 0.000000 26 C 8.931663 3.037013 11.082744 1.399785 9.188707 27 C 7.878802 3.763279 9.707787 1.399729 7.698377 28 C 9.957194 4.417221 12.178447 2.421144 10.001336 29 C 9.021400 4.947070 10.936431 2.420534 8.646649 30 C 9.999452 5.212816 12.114631 2.794989 9.757129 31 C 11.228774 6.624938 13.385371 4.230869 10.833767 32 H 4.830910 4.224761 4.834277 5.692924 5.969449 33 H 3.244508 3.825836 6.113913 4.578357 3.881779 34 H 2.647958 4.482012 5.158031 5.913682 4.134851 35 H 6.334699 4.872577 5.753848 4.900590 6.506174 36 H 6.022787 5.793863 4.352264 6.403389 6.492641 37 H 6.910365 4.664219 5.962955 5.391205 7.550676 38 H 3.711072 5.643517 5.102304 5.563304 3.195966 39 H 4.619204 7.250473 3.371472 7.377853 4.220337 40 H 4.692924 8.503451 2.160548 9.962299 5.997885 41 H 5.606978 9.411280 2.142773 9.805372 5.342053 42 H 1.080417 6.904642 4.870602 8.178501 3.147410 43 H 7.598905 1.079762 9.802711 2.944436 8.502109 44 H 3.131663 8.541810 5.902472 8.587363 1.080221 45 H 9.148720 2.750422 11.338870 2.161119 9.630529 46 H 7.193425 4.020110 8.789913 2.144556 6.896613 47 H 10.856433 5.083089 13.175903 3.404637 10.961703 48 H 9.290690 5.885382 11.076357 3.404059 8.677725 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718865 4.781672 6.787707 6.016407 6.916935 34 H 6.978577 6.316700 8.182714 7.624193 8.468797 35 H 6.199243 4.730673 7.145895 5.910394 7.024115 36 H 7.666257 6.397439 8.729711 7.633926 8.718045 37 H 6.498520 5.637238 7.608779 6.883656 7.779328 38 H 6.920267 5.145016 7.755572 6.216049 7.451785 39 H 8.770524 6.954163 9.648414 8.025156 9.319319 40 H 11.140752 10.190202 12.368401 11.516026 12.542551 41 H 11.187061 9.438284 12.113415 10.512172 11.808694 42 H 9.231402 8.412755 10.340127 9.613979 10.515531 43 H 2.935192 4.300480 4.264966 5.302323 5.289533 44 H 9.786350 8.143396 10.491166 8.971827 10.120309 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229744 3.324488 0.000000 34 H 9.832263 2.600313 1.779572 0.000000 35 H 8.272768 3.058827 4.255711 4.717502 0.000000 36 H 10.003932 2.497818 4.736511 4.539454 1.776682 37 H 9.097617 2.479705 4.891960 4.857299 1.774825 38 H 8.616290 4.034446 2.553446 3.474544 3.463091 39 H 10.468852 4.281073 4.507418 4.623635 3.497849 40 H 13.900820 4.514710 6.141010 4.682632 6.493138 41 H 12.953337 5.773581 6.576041 6.170918 5.545570 42 H 11.793727 4.750617 3.640966 2.545054 6.731809 43 H 6.630676 5.161704 4.657638 5.256092 5.930995 44 H 11.101020 6.907147 4.770756 5.186336 7.115291 45 H 4.585070 6.837370 5.980138 7.034212 6.637965 46 H 4.601957 5.569608 4.236545 5.782473 3.917396 47 H 2.672986 8.953390 7.704737 9.042220 8.149802 48 H 2.675109 8.045874 6.467014 8.129004 6.150911 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805641 0.000000 39 H 3.106226 4.656198 2.418278 0.000000 40 H 5.015889 6.213982 6.027256 4.947688 0.000000 41 H 4.496418 6.265200 4.757434 2.498574 4.295687 42 H 6.249208 7.040899 4.525803 5.268868 4.283336 43 H 6.834163 5.632786 6.630873 8.308569 9.340939 44 H 7.179371 8.307604 3.721491 4.599627 6.795826 45 H 7.954341 6.668993 7.476451 9.284423 11.194580 46 H 5.593557 5.068753 4.187114 5.924877 9.419200 47 H 9.702687 8.500475 8.802328 10.710317 13.280689 48 H 7.897280 7.324942 6.270177 7.989291 11.843324 41 42 43 44 45 41 H 0.000000 42 H 6.057148 0.000000 43 H 10.454124 7.573238 0.000000 44 H 5.576990 4.162660 9.346180 0.000000 45 H 11.632319 9.326067 2.300792 10.309552 0.000000 46 H 8.412651 7.795556 4.762607 7.313032 4.292191 47 H 13.167655 11.193198 4.724828 11.460954 2.458078 48 H 10.446758 9.977137 6.318511 8.879762 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779212909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357377769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2442 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000019 -0.000001254 -0.000000830 2 9 0.000000032 -0.000001025 -0.000000419 3 9 -0.000000065 0.000000705 -0.000000381 4 8 0.000000196 0.000000746 0.000000334 5 7 0.000000315 -0.000000277 0.000001018 6 7 0.000000189 -0.000000330 -0.000000623 7 7 -0.000000019 0.000000431 0.000001638 8 7 -0.000000036 -0.000000320 0.000001806 9 7 -0.000000031 0.000000917 0.000000514 10 6 -0.000000143 0.000000044 0.000000039 11 6 0.000000061 -0.000000255 -0.000000877 12 6 -0.000000089 -0.000000603 0.000000463 13 6 -0.000000014 0.000000279 -0.000000253 14 6 -0.000000089 0.000000579 -0.000001329 15 6 -0.000000032 -0.000000283 -0.000000683 16 6 0.000000053 -0.000000323 -0.000000227 17 6 -0.000000060 0.000000983 -0.000000096 18 6 0.000000001 -0.000000523 -0.000000511 19 6 -0.000000052 -0.000000149 -0.000000413 20 6 -0.000000029 0.000001110 -0.000000127 21 6 -0.000000167 -0.000000815 0.000001537 22 6 0.000000080 -0.000001437 -0.000000805 23 6 0.000000067 0.000000619 -0.000000387 24 6 -0.000000076 -0.000000331 -0.000000376 25 6 0.000000084 0.000000037 0.000002112 26 6 -0.000000074 -0.000000588 -0.000000348 27 6 -0.000000018 0.000000267 0.000000031 28 6 0.000000036 -0.000000380 -0.000000189 29 6 -0.000000108 0.000000701 0.000000196 30 6 -0.000000014 0.000000327 0.000000153 31 6 0.000000081 0.000000661 0.000000282 32 1 0.000000048 -0.000000710 -0.000000949 33 1 0.000000035 -0.000000575 0.000000579 34 1 0.000000059 -0.000001111 0.000000405 35 1 0.000000021 0.000000903 -0.000001150 36 1 -0.000000023 0.000000735 -0.000001408 37 1 -0.000000012 0.000000329 -0.000001875 38 1 -0.000000060 0.000000735 0.000000744 39 1 -0.000000102 0.000001338 0.000000097 40 1 0.000000005 -0.000000584 -0.000000510 41 1 -0.000000018 0.000001682 -0.000000008 42 1 -0.000000055 -0.000001285 0.000001384 43 1 0.000000029 -0.000001767 -0.000000708 44 1 -0.000000029 0.000000601 0.000002532 45 1 0.000000026 -0.000001170 -0.000000623 46 1 0.000000014 0.000000728 0.000000066 47 1 0.000000031 -0.000000646 -0.000000235 48 1 -0.000000028 0.000001283 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002532 RMS 0.000000702 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 0.000000077 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -1.55D-11 DEPred=-2.67D-11 R= 5.78D-01 Trust test= 5.78D-01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00253 0.00345 0.00473 0.00509 0.00600 Eigenvalues --- 0.00861 0.01109 0.01251 0.01534 0.01747 Eigenvalues --- 0.01777 0.01850 0.01968 0.01999 0.02103 Eigenvalues --- 0.02150 0.02165 0.02180 0.02182 0.02203 Eigenvalues --- 0.02213 0.02231 0.02241 0.02264 0.02276 Eigenvalues --- 0.02285 0.02301 0.02361 0.02457 0.02498 Eigenvalues --- 0.02531 0.03021 0.03386 0.03908 0.04801 Eigenvalues --- 0.04928 0.05190 0.05425 0.05604 0.05686 Eigenvalues --- 0.05767 0.06165 0.06490 0.07172 0.07969 Eigenvalues --- 0.08280 0.08304 0.09232 0.09694 0.12280 Eigenvalues --- 0.13495 0.14289 0.15275 0.15685 0.15741 Eigenvalues --- 0.15912 0.15971 0.15984 0.15993 0.16005 Eigenvalues --- 0.16024 0.16040 0.16129 0.16523 0.16959 Eigenvalues --- 0.17677 0.19244 0.21023 0.21682 0.21927 Eigenvalues --- 0.22476 0.22800 0.22886 0.23571 0.23809 Eigenvalues --- 0.24238 0.24310 0.24550 0.24889 0.25296 Eigenvalues --- 0.25645 0.25903 0.26480 0.27035 0.27197 Eigenvalues --- 0.28393 0.29176 0.29811 0.31377 0.31439 Eigenvalues --- 0.32478 0.33147 0.34007 0.34069 0.34413 Eigenvalues --- 0.34566 0.34626 0.34831 0.34856 0.35285 Eigenvalues --- 0.35422 0.35494 0.35532 0.35640 0.35651 Eigenvalues --- 0.35773 0.35899 0.36107 0.36347 0.36738 Eigenvalues --- 0.37533 0.38947 0.41775 0.42512 0.42733 Eigenvalues --- 0.43032 0.43987 0.44267 0.45963 0.46295 Eigenvalues --- 0.46806 0.47196 0.47526 0.47859 0.48453 Eigenvalues --- 0.48868 0.49613 0.49881 0.50943 0.51669 Eigenvalues --- 0.52963 0.53590 0.55221 0.56333 0.61200 Eigenvalues --- 0.63703 0.66687 1.28110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.61189712D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52784998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A82 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 -0.00001 -0.00001 -3.13831 D3 -0.00598 -0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82729 -0.00000 0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74197 0.00000 0.00000 -0.00000 -0.00000 -0.74197 D7 1.37386 -0.00000 0.00000 -0.00000 -0.00000 1.37385 D8 3.03543 -0.00000 0.00000 -0.00001 -0.00001 3.03542 D9 0.01182 -0.00000 0.00000 -0.00000 -0.00000 0.01182 D10 -1.03352 -0.00000 0.00000 -0.00001 -0.00001 -1.03352 D11 1.04953 -0.00000 0.00000 -0.00001 -0.00001 1.04952 D12 3.11568 -0.00000 0.00000 -0.00001 -0.00001 3.11567 D13 1.96260 -0.00000 0.00000 -0.00002 -0.00002 1.96258 D14 -2.23754 -0.00000 0.00000 -0.00002 -0.00002 -2.23756 D15 -0.17139 -0.00000 0.00000 -0.00002 -0.00002 -0.17141 D16 -0.01814 0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.02637 0.00000 0.00000 0.00001 0.00001 -3.02636 D19 0.11946 0.00000 0.00000 0.00001 0.00001 0.11948 D20 -0.00572 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D21 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D22 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12673 -0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 -0.00000 0.00000 0.00000 0.00000 0.01559 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13046 D28 -0.00833 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90220 -0.00000 0.00000 -0.00001 -0.00001 -0.90221 D31 1.26400 -0.00000 0.00000 -0.00002 -0.00002 1.26399 D32 -2.97265 -0.00000 0.00000 -0.00001 -0.00001 -2.97266 D33 -2.97260 -0.00000 0.00000 -0.00001 -0.00001 -2.97261 D34 -0.80639 -0.00000 0.00000 -0.00001 -0.00001 -0.80641 D35 1.24014 -0.00000 0.00000 -0.00001 -0.00001 1.24013 D36 1.19359 -0.00000 0.00000 -0.00001 -0.00001 1.19357 D37 -2.92340 -0.00000 0.00000 -0.00001 -0.00001 -2.92341 D38 -0.87686 -0.00000 0.00000 -0.00001 -0.00001 -0.87688 D39 1.23723 0.00000 0.00000 0.00000 0.00000 1.23723 D40 -0.84653 0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 -0.00000 -0.00000 -2.99179 D43 1.20763 0.00000 0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 0.00000 0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 -0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96694 -0.00000 0.00000 0.00000 0.00000 -2.96694 D47 1.21022 -0.00000 0.00000 0.00000 0.00000 1.21022 D48 -3.05756 -0.00000 0.00000 -0.00000 -0.00000 -3.05757 D49 0.08103 -0.00000 0.00000 -0.00000 -0.00000 0.08103 D50 1.16396 -0.00000 0.00000 -0.00000 -0.00000 1.16396 D51 -1.98063 -0.00000 0.00000 -0.00000 -0.00000 -1.98063 D52 -0.95432 -0.00000 0.00000 -0.00000 -0.00000 -0.95432 D53 2.18428 -0.00000 0.00000 -0.00000 -0.00000 2.18428 D54 1.11753 0.00000 0.00000 0.00000 0.00000 1.11753 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07386 0.00000 0.00000 0.00000 0.00000 -3.07385 D57 -1.06752 0.00000 0.00000 0.00001 0.00001 -1.06752 D58 3.11445 0.00000 0.00000 0.00001 0.00001 3.11446 D59 1.02427 0.00000 0.00000 0.00001 0.00001 1.02428 D60 -3.12309 -0.00000 0.00000 0.00000 0.00000 -3.12309 D61 1.05889 -0.00000 0.00000 0.00000 0.00000 1.05889 D62 -1.03129 -0.00000 0.00000 0.00000 0.00000 -1.03129 D63 1.92798 -0.00000 0.00000 -0.00002 -0.00002 1.92796 D64 -1.21765 -0.00000 0.00000 -0.00003 -0.00003 -1.21768 D65 -2.17882 -0.00000 0.00000 -0.00002 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D84 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 -3.12280 -0.00000 0.00000 -0.00000 -0.00000 -3.12281 D87 3.13062 0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00357 0.00000 0.00000 -0.00000 -0.00000 0.00357 D89 -2.93452 -0.00000 0.00000 -0.00002 -0.00002 -2.93455 D90 0.20895 -0.00000 0.00000 -0.00002 -0.00002 0.20893 D91 0.22282 -0.00000 0.00000 -0.00002 -0.00002 0.22280 D92 -2.91689 -0.00000 0.00000 -0.00002 -0.00002 -2.91691 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 -0.00000 0.00000 0.00000 0.00000 -3.12965 D102 0.02638 -0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D104 -3.11710 -0.00000 0.00000 -0.00000 -0.00000 -3.11710 D105 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.392161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749461 -1.719658 2.594779 2 9 0 -3.548516 -0.954874 1.778515 3 9 0 -6.994517 -0.945094 -1.383039 4 8 0 -0.814686 0.222621 -1.277998 5 7 0 -2.097980 2.014390 0.698607 6 7 0 1.549819 -1.063084 0.252817 7 7 0 -1.832702 2.723090 -0.422875 8 7 0 -3.638182 3.568427 0.633407 9 7 0 8.612169 1.019625 -1.665216 10 6 0 -1.509665 -0.228770 -0.144010 11 6 0 -0.881538 -1.592033 0.276935 12 6 0 -1.347357 0.810990 0.992420 13 6 0 -2.997370 -0.431831 -0.467394 14 6 0 -0.813218 -2.562878 -0.906237 15 6 0 0.483077 -1.423712 0.893573 16 6 0 -3.942581 -0.781221 0.494744 17 6 0 -3.470294 -0.266399 -1.769012 18 6 0 2.649749 -0.992342 1.080794 19 6 0 -5.287164 -0.959120 0.221154 20 6 0 -4.810802 -0.435669 -2.096722 21 6 0 -3.181703 2.524945 1.303422 22 6 0 2.404312 -1.311046 2.387675 23 6 0 -5.698465 -0.778920 -1.090304 24 6 0 3.943169 -0.575765 0.505409 25 6 0 -2.782887 3.642507 -0.414551 26 6 0 5.141590 -0.713955 1.215400 27 6 0 3.975178 -0.026280 -0.781557 28 6 0 6.343831 -0.303488 0.662321 29 6 0 5.172818 0.385577 -1.344664 30 6 0 6.363301 0.250345 -0.622627 31 6 0 7.607172 0.675773 -1.200166 32 1 0 -1.539502 -2.010864 1.044098 33 1 0 -0.290350 1.069793 1.080982 34 1 0 -1.705051 0.422717 1.945154 35 1 0 -0.146056 -2.170454 -1.674222 36 1 0 -1.805636 -2.709181 -1.339309 37 1 0 -0.434455 -3.531918 -0.572749 38 1 0 -0.993024 1.173815 -1.371670 39 1 0 -2.753549 -0.004747 -2.537696 40 1 0 -5.985371 -1.226465 1.003820 41 1 0 -5.166809 -0.304915 -3.111229 42 1 0 -3.589848 2.111608 2.214394 43 1 0 3.087513 -1.315989 3.223797 44 1 0 -2.853510 4.391708 -1.189527 45 1 0 5.144380 -1.157857 2.205025 46 1 0 3.046716 0.073273 -1.331502 47 1 0 7.268804 -0.414877 1.216619 48 1 0 5.191330 0.813018 -2.340815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740262 4.676584 0.000000 4 O 4.606235 4.266450 6.290064 0.000000 5 N 5.064237 3.476604 6.088338 2.960447 0.000000 6 N 2.560556 5.322827 8.700324 3.096339 4.793330 7 N 5.959178 4.617093 6.404828 2.831949 1.352905 8 N 7.145784 4.666858 5.975191 4.777030 2.188951 9 N 9.352722 12.792192 15.732399 9.468407 11.012925 10 C 3.850632 2.894864 5.668502 1.404521 2.467364 11 C 2.837049 3.126257 6.367304 2.390660 3.829337 12 C 3.656280 2.929389 6.373151 2.405144 1.448424 13 C 5.007409 2.370958 4.132678 2.418574 2.855251 14 C 3.925570 4.156372 6.407264 2.810198 5.017720 15 C 1.747183 4.154115 7.831121 3.018331 4.303535 16 C 5.225521 1.354072 3.587093 3.732833 3.355526 17 C 6.241873 3.614563 3.609674 2.744539 3.629654 18 C 2.536185 6.237524 9.954124 4.363754 5.632712 19 C 6.530953 2.334156 2.342795 4.862821 4.386412 20 C 7.387512 4.108576 2.353183 4.131900 4.601745 21 C 5.927757 3.531204 5.813415 4.191324 1.341984 22 C 1.717087 5.994505 10.133617 5.113828 5.846547 23 C 7.486026 3.589340 1.339051 4.988949 4.895536 24 C 3.984184 7.608538 11.105656 5.143456 6.575843 25 C 7.091288 5.150887 6.302530 4.039181 2.087819 26 C 4.712210 8.711663 12.413315 6.524678 7.753858 27 C 4.967134 8.001388 11.024527 4.821949 6.575596 28 C 6.085795 9.976408 13.509504 7.435455 8.754316 29 C 6.286280 9.360166 12.239942 5.990091 7.726092 30 C 6.763713 10.269476 13.432743 7.207896 8.743614 31 C 8.195602 11.661086 14.692514 8.434399 9.979339 32 H 2.780066 2.385502 6.064985 3.302415 4.078471 33 H 3.339735 3.898906 7.421389 2.560745 2.075090 34 H 3.322109 2.307355 6.397361 3.349850 2.059537 35 H 4.385151 4.997576 6.963312 2.516121 5.191651 36 H 4.794239 3.979453 5.480730 3.095352 5.152736 37 H 3.836559 4.676213 7.098073 3.839078 5.928338 38 H 5.209717 4.580995 6.364576 0.972290 2.492698 39 H 6.446263 4.490478 4.494808 2.323301 3.870445 40 H 6.937749 2.571416 2.606653 5.834598 5.070316 41 H 8.340401 5.191427 2.595570 4.751843 5.414031 42 H 5.801112 3.097581 5.820371 4.844234 2.129021 43 H 2.454607 6.801185 11.090889 6.153099 6.660131 44 H 8.040595 6.154531 6.757725 4.641759 3.128502 45 H 4.447791 8.705720 12.659870 7.039008 8.048865 46 H 4.889547 7.363856 10.092873 3.864659 5.861500 47 H 6.789964 10.845356 14.507987 8.483650 9.690528 48 H 7.106668 9.822384 12.349217 6.127836 7.988456 6 7 8 9 10 6 N 0.000000 7 N 5.121828 0.000000 8 N 6.964991 2.256122 0.000000 9 N 7.608765 10.655540 12.722074 0.000000 10 C 3.195935 2.982548 4.421953 10.311357 0.000000 11 C 2.488346 4.473783 5.861442 10.036094 1.558918 12 C 3.528853 2.427910 3.602808 10.310127 1.548845 13 C 4.646947 3.363326 4.198151 11.761076 1.535929 14 C 3.029312 5.405039 6.924148 10.111790 2.552271 15 C 1.295592 4.928674 6.478728 8.865632 2.544698 16 C 5.504947 4.192113 4.362491 12.865855 2.575323 17 C 5.470287 3.664811 4.528321 12.151154 2.546785 18 C 1.378549 6.013137 7.780672 6.865787 4.402717 19 C 6.837847 5.089867 4.836090 14.165637 3.864745 20 C 6.809661 4.652806 4.986123 13.508524 3.841015 21 C 6.030342 2.199811 1.321419 12.254559 3.531815 22 C 2.312847 6.490434 7.962315 7.771450 4.785391 23 C 7.377151 5.258675 5.110319 14.434664 4.329455 24 C 2.455484 6.716013 8.641041 5.390403 5.502322 25 C 6.431199 1.322214 1.354708 11.759719 4.084248 26 C 3.734873 7.945940 9.785801 4.831994 6.806071 27 C 2.833241 6.435771 8.537405 4.834921 5.525484 28 C 4.871060 8.785984 10.706687 3.509047 7.895135 29 C 4.216240 7.442511 9.574812 3.511966 6.817226 30 C 5.065679 8.563225 10.612113 2.595417 7.902039 31 C 6.467326 9.690557 11.755315 1.159536 9.222276 32 H 3.326909 4.964705 5.975083 10.935295 2.142044 33 H 2.936196 2.715478 4.201366 9.316596 2.161851 34 H 3.958003 3.303872 3.918312 10.946967 2.197093 35 H 2.795665 5.325168 7.103158 9.321115 2.823316 36 H 4.062460 5.509097 6.830680 11.069818 2.769255 37 H 3.273232 6.411137 7.882486 10.185845 3.500097 38 H 3.756158 2.001380 4.092843 9.610914 1.934247 39 H 5.236986 3.572327 4.858605 11.445091 2.706874 40 H 7.574285 5.905854 5.351401 15.008560 4.727035 41 H 7.550148 5.245220 5.600158 13.917816 4.710084 42 H 6.351585 3.227486 2.150390 12.850410 3.920026 43 H 3.354874 7.336271 8.706469 7.738176 5.801570 44 H 7.157124 2.100975 2.148626 11.960728 4.924210 45 H 4.091573 8.405194 10.096591 5.634337 7.117408 46 H 2.458063 5.626353 7.795180 5.655193 4.718260 47 H 5.835741 9.765868 11.626229 3.488179 8.885239 48 H 4.848431 7.527542 9.715892 3.493030 7.128437 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082931 0.000000 15 C 1.506900 2.890356 3.866468 2.493471 0.000000 16 C 3.174089 3.085127 1.393272 3.863931 4.489801 17 C 3.555962 3.645975 1.394717 3.616387 4.904883 18 C 3.670941 4.385964 5.882263 4.290340 2.217115 19 C 4.451205 4.387507 2.448527 4.884592 5.827836 20 C 4.733977 4.805456 2.437880 4.682195 6.159809 21 C 4.826379 2.529661 3.451419 6.031439 5.402821 22 C 3.915480 4.530430 6.172731 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204040 6.524032 24 C 4.935868 5.490896 7.009861 5.344584 3.583562 25 C 5.611924 3.472435 4.080323 6.529025 6.168006 26 C 6.158718 6.669454 8.315892 6.586319 4.723248 27 C 5.211494 5.672512 6.991394 5.420203 4.117480 28 C 7.349478 7.778522 9.410142 7.667370 5.971333 29 C 6.572347 6.939425 8.257708 6.687169 5.502445 30 C 7.529360 7.897908 9.386779 7.713435 6.299076 31 C 8.909712 9.220050 10.687379 9.026528 7.716496 32 H 1.094018 2.828860 2.627420 2.153141 2.111453 33 H 2.842765 1.091827 3.461257 4.173575 2.617418 34 H 2.742324 1.089221 2.867181 4.223691 3.050086 35 H 2.163913 4.176496 3.550949 1.090368 2.747182 36 H 2.171226 4.247185 2.714182 1.092635 3.446216 37 H 2.164487 4.705741 4.023701 1.092572 2.726995 38 H 3.221838 2.417874 2.722723 3.769858 3.749313 39 H 3.734442 3.886454 2.127910 3.601470 4.925731 40 H 5.168280 5.065820 3.424042 5.673226 6.472395 41 H 5.612476 5.716064 3.422344 5.377188 7.015081 42 H 4.980527 2.865937 3.743274 6.268878 5.552637 43 H 4.951116 5.401033 7.171640 5.816150 3.496374 44 H 6.468721 4.455439 4.879417 7.253228 7.020772 45 H 6.341745 6.891257 8.599828 6.866368 4.849570 46 H 4.559769 5.025209 6.126402 4.693531 3.710009 47 H 8.288352 8.705818 10.403390 8.627833 6.867911 48 H 7.036804 7.339270 8.492006 7.036283 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621695 6.789943 0.000000 19 C 1.383619 2.782380 7.983400 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487640 4.161098 6.813714 4.212241 4.793764 22 C 6.644318 7.271887 1.367388 7.998529 8.540139 23 C 2.365483 2.384967 8.628552 1.386205 1.385151 24 C 7.888433 7.760678 1.475648 9.242662 9.133603 25 C 4.662734 4.193643 7.295987 5.277357 4.855271 26 C 9.112960 9.125326 2.510954 10.478909 10.492745 27 C 8.055420 7.514504 2.481610 9.363044 8.893295 28 C 10.298864 10.110876 3.780989 11.657809 11.491546 29 C 9.372051 8.678049 3.761301 10.661670 10.045531 30 C 10.417478 9.913668 4.270408 11.743428 11.291773 31 C 11.764028 11.132005 5.706262 13.075049 12.499808 32 H 2.754742 3.832063 4.311445 3.978488 4.800770 33 H 4.136269 4.474362 3.591182 5.461129 5.727015 34 H 2.925696 4.169651 4.659806 4.208703 5.169069 35 H 4.587808 3.832097 4.098121 5.611664 4.994781 36 H 3.412816 2.987125 5.353027 4.197475 3.843638 37 H 4.583975 4.616382 4.323884 5.549626 5.573299 38 H 4.000695 2.892916 4.896592 5.052340 4.206135 39 H 3.348493 1.083079 6.577572 3.865396 2.147660 40 H 2.151835 3.864704 8.638637 1.082374 3.408568 41 H 3.837791 2.163606 8.896303 3.398124 1.083080 42 H 3.383796 4.640769 7.060604 4.035251 5.154131 43 H 7.560154 8.308707 2.211073 8.903843 9.563799 44 H 5.548157 4.734363 8.026719 6.045168 5.287492 45 H 9.254177 9.528919 2.741254 10.620374 10.868866 46 H 7.274312 6.540506 2.666888 8.539914 7.911079 47 H 11.240573 11.147389 4.656993 12.607120 12.525795 48 H 9.695892 8.747333 4.628862 10.931742 10.082730 21 22 23 24 25 21 C 0.000000 22 C 6.862507 0.000000 23 C 4.793697 8.833714 0.000000 24 C 7.811211 2.540009 9.774900 0.000000 25 C 2.087925 7.700468 5.339125 7.992495 0.000000 26 C 8.931709 3.037011 11.082747 1.399785 9.188735 27 C 7.878885 3.763280 9.707788 1.399728 7.698450 28 C 9.957251 4.417220 12.178450 2.421144 10.001376 29 C 9.021489 4.947071 10.936432 2.420534 8.646731 30 C 9.999528 5.212816 12.114632 2.794989 9.757193 31 C 11.228856 6.624938 13.385372 4.230869 10.833837 32 H 4.830904 4.224762 4.834287 5.692923 5.969445 33 H 3.244513 3.825840 6.113913 4.578409 3.881780 34 H 2.647958 4.482033 5.158032 5.913731 4.134851 35 H 6.334689 4.872574 5.753831 4.900570 6.506164 36 H 6.022761 5.793864 4.352244 6.403374 6.492622 37 H 6.910353 4.664224 5.962941 5.391184 7.550665 38 H 3.711062 5.643501 5.102305 5.563313 3.195956 39 H 4.619182 7.250465 3.371471 7.377844 4.220316 40 H 4.692909 8.503470 2.160548 9.962316 5.997881 41 H 5.606950 9.411277 2.142773 9.805362 5.342031 42 H 1.080417 6.904676 4.870569 8.178566 3.147411 43 H 7.598926 1.079762 9.802720 2.944437 8.502109 44 H 3.131663 8.541808 5.902458 8.587400 1.080221 45 H 9.148748 2.750419 11.338875 2.161119 9.630538 46 H 7.193520 4.020113 8.789915 2.144556 6.896703 47 H 10.856482 5.083087 13.175906 3.404638 10.961733 48 H 9.290793 5.885383 11.076357 3.404059 8.677825 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807959 6.138671 8.075137 7.516938 8.387213 33 H 5.718899 4.781752 6.787749 6.016487 6.916997 34 H 6.978614 6.316767 8.182758 7.624261 8.468855 35 H 6.199235 4.730635 7.145882 5.910357 7.024091 36 H 7.666252 6.397410 8.729702 7.633896 8.718025 37 H 6.498514 5.637195 7.608767 6.883614 7.779299 38 H 6.920267 5.145045 7.755578 6.216080 7.451803 39 H 8.770515 6.954154 9.648403 8.025146 9.319309 40 H 11.140768 10.190219 12.368417 11.516043 12.542568 41 H 11.187052 9.438270 12.113403 10.512156 11.808679 42 H 9.231458 8.412842 10.340194 9.614073 10.515615 43 H 2.935189 4.300483 4.264965 5.302326 5.289533 44 H 9.786373 8.143466 10.491201 8.971906 10.120369 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229808 3.324483 0.000000 34 H 9.832322 2.600312 1.779572 0.000000 35 H 8.272743 3.058828 4.255722 4.717508 0.000000 36 H 10.003910 2.497820 4.736512 4.539449 1.776682 37 H 9.097587 2.479704 4.891967 4.857302 1.774825 38 H 8.616311 4.034446 2.553443 3.474543 3.463095 39 H 10.468841 4.281083 4.507418 4.623637 3.497841 40 H 13.900838 4.514716 6.141011 4.682633 6.493122 41 H 12.953320 5.773592 6.576040 6.170918 5.545556 42 H 11.793816 4.750609 3.640974 2.545055 6.731797 43 H 6.630677 5.161705 4.657636 5.256110 5.930992 44 H 11.101088 6.907144 4.770757 5.186336 7.115280 45 H 4.585071 6.837372 5.980150 7.034234 6.637969 46 H 4.601957 5.569605 4.236643 5.782549 3.917341 47 H 2.672987 8.953391 7.704769 9.042256 8.149796 48 H 2.675109 8.045871 6.467105 8.129079 6.150865 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967246 4.805642 0.000000 39 H 3.106225 4.656195 2.418279 0.000000 40 H 5.015864 6.213964 6.027257 4.947687 0.000000 41 H 4.496408 6.265190 4.757435 2.498573 4.295687 42 H 6.249178 7.040885 4.525794 5.268844 4.283311 43 H 6.834166 5.632793 6.630853 8.308560 9.340960 44 H 7.179352 8.307593 3.721482 4.599606 6.795822 45 H 7.954347 6.669003 7.476441 9.284415 11.194596 46 H 5.593517 5.068695 4.187159 5.924869 9.419217 47 H 9.702683 8.500470 8.802328 10.710306 13.280705 48 H 7.897242 7.324888 6.270219 7.989280 11.843341 41 42 43 44 45 41 H 0.000000 42 H 6.057115 0.000000 43 H 10.454121 7.573273 0.000000 44 H 5.576967 4.162660 9.346175 0.000000 45 H 11.632313 9.326105 2.300784 10.309555 0.000000 46 H 8.412637 7.795651 4.762611 7.313119 4.292191 47 H 13.167644 11.193258 4.724825 11.460980 2.458077 48 H 10.446739 9.977242 6.318514 8.879861 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832807 0.0629475 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0773727473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0351892005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000049 -0.000001411 -0.000000841 2 9 -0.000000003 -0.000000929 -0.000000466 3 9 0.000000082 0.000000757 -0.000000362 4 8 -0.000000315 0.000000658 0.000000069 5 7 0.000000208 -0.000000457 0.000001382 6 7 0.000000000 -0.000000034 -0.000000487 7 7 -0.000000313 -0.000000084 0.000001572 8 7 -0.000000241 -0.000000239 0.000002035 9 7 0.000000134 0.000000955 0.000000431 10 6 0.000000232 -0.000000020 -0.000000076 11 6 -0.000000156 -0.000000133 -0.000000675 12 6 -0.000000126 -0.000000584 0.000000601 13 6 0.000000070 0.000000280 -0.000000053 14 6 0.000000033 0.000000415 -0.000001405 15 6 -0.000000014 -0.000000733 -0.000000856 16 6 -0.000000001 -0.000000281 -0.000000302 17 6 -0.000000049 0.000000935 -0.000000073 18 6 0.000000039 -0.000000595 -0.000000448 19 6 0.000000062 -0.000000147 -0.000000385 20 6 0.000000050 0.000001172 -0.000000128 21 6 0.000000098 -0.000000748 0.000001330 22 6 0.000000065 -0.000001284 -0.000000741 23 6 -0.000000190 0.000000526 -0.000000248 24 6 0.000000002 -0.000000221 -0.000000227 25 6 0.000000143 0.000000492 0.000002199 26 6 0.000000007 -0.000000717 -0.000000406 27 6 0.000000004 0.000000445 -0.000000005 28 6 0.000000095 -0.000000330 -0.000000170 29 6 0.000000017 0.000000765 0.000000166 30 6 0.000000044 0.000000363 0.000000088 31 6 -0.000000305 0.000000558 0.000000470 32 1 0.000000095 -0.000000547 -0.000001130 33 1 -0.000000059 -0.000000624 0.000000610 34 1 0.000000076 -0.000001072 0.000000311 35 1 -0.000000049 0.000000924 -0.000001114 36 1 -0.000000011 0.000000687 -0.000001393 37 1 0.000000020 0.000000270 -0.000001844 38 1 0.000000056 0.000000727 0.000000646 39 1 0.000000071 0.000001397 0.000000062 40 1 0.000000016 -0.000000560 -0.000000561 41 1 -0.000000050 0.000001681 -0.000000071 42 1 0.000000116 -0.000001192 0.000001215 43 1 0.000000021 -0.000001788 -0.000000724 44 1 -0.000000024 0.000000649 0.000002465 45 1 0.000000037 -0.000001228 -0.000000700 46 1 -0.000000010 0.000000727 0.000000081 47 1 -0.000000007 -0.000000696 -0.000000309 48 1 -0.000000022 0.000001271 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000074 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 3.59D-11 DEPred=-4.39D-11 R=-8.18D-01 Trust test=-8.18D-01 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00253 0.00345 0.00473 0.00509 0.00600 Eigenvalues --- 0.00861 0.01109 0.01251 0.01534 0.01747 Eigenvalues --- 0.01777 0.01850 0.01968 0.01999 0.02103 Eigenvalues --- 0.02150 0.02165 0.02180 0.02182 0.02203 Eigenvalues --- 0.02213 0.02231 0.02241 0.02264 0.02276 Eigenvalues --- 0.02285 0.02301 0.02361 0.02457 0.02498 Eigenvalues --- 0.02531 0.03021 0.03386 0.03908 0.04801 Eigenvalues --- 0.04928 0.05190 0.05425 0.05604 0.05686 Eigenvalues --- 0.05767 0.06165 0.06490 0.07172 0.07969 Eigenvalues --- 0.08280 0.08304 0.09232 0.09694 0.12280 Eigenvalues --- 0.13495 0.14289 0.15275 0.15685 0.15741 Eigenvalues --- 0.15912 0.15971 0.15984 0.15993 0.16005 Eigenvalues --- 0.16024 0.16040 0.16129 0.16523 0.16959 Eigenvalues --- 0.17677 0.19244 0.21023 0.21682 0.21927 Eigenvalues --- 0.22476 0.22800 0.22886 0.23571 0.23809 Eigenvalues --- 0.24238 0.24310 0.24550 0.24889 0.25296 Eigenvalues --- 0.25645 0.25903 0.26480 0.27035 0.27197 Eigenvalues --- 0.28393 0.29176 0.29811 0.31377 0.31439 Eigenvalues --- 0.32478 0.33147 0.34007 0.34069 0.34413 Eigenvalues --- 0.34566 0.34626 0.34831 0.34856 0.35285 Eigenvalues --- 0.35422 0.35494 0.35532 0.35640 0.35651 Eigenvalues --- 0.35773 0.35899 0.36107 0.36347 0.36738 Eigenvalues --- 0.37533 0.38947 0.41775 0.42512 0.42733 Eigenvalues --- 0.43032 0.43987 0.44267 0.45963 0.46295 Eigenvalues --- 0.46806 0.47196 0.47526 0.47859 0.48453 Eigenvalues --- 0.48868 0.49613 0.49881 0.50943 0.51669 Eigenvalues --- 0.52963 0.53590 0.55221 0.56333 0.61200 Eigenvalues --- 0.63703 0.66687 1.28110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-9.16277900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52784985D-03 Quartic linear search produced a step of -0.77540. Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 -0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 -0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 -0.00000 0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 -0.00000 -0.00000 0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 0.00000 2.18258 A39 2.08224 0.00000 -0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 0.00000 2.15912 A42 2.13231 -0.00000 -0.00000 0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A45 2.00299 -0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07105 0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 -0.00000 -0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 0.00000 2.12117 A53 2.09422 0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 0.00000 -0.00000 0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 0.00000 -0.00000 0.00000 2.11217 A59 2.24925 -0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 0.00000 0.00000 -0.00000 0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 -0.00000 0.00000 -0.00000 2.12325 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 0.00000 -0.00000 0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 0.00000 -0.00000 2.00485 A67 2.12321 0.00000 -0.00000 0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 0.00000 2.15511 A69 2.10733 0.00000 -0.00000 0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 -0.00000 0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A72 2.10593 0.00000 -0.00000 0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 -0.00000 0.00000 2.10231 A75 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 -0.00000 -0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 0.00000 -0.00000 -0.00000 -0.00000 0.02638 D103 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 -0.00000 0.00000 -3.11710 D105 3.13141 -0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 -0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 0.00000 -0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 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 0.000026 0.000004 NO Predicted change in Energy=-1.252544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719693 2.594770 2 9 0 -3.548506 -0.954858 1.778522 3 9 0 -6.994528 -0.945086 -1.383009 4 8 0 -0.814692 0.222596 -1.278022 5 7 0 -2.097960 2.014386 0.698585 6 7 0 1.549812 -1.063084 0.252817 7 7 0 -1.832687 2.723077 -0.422905 8 7 0 -3.638138 3.568448 0.633402 9 7 0 8.612156 1.019660 -1.665195 10 6 0 -1.509664 -0.228783 -0.144024 11 6 0 -0.881542 -1.592046 0.276928 12 6 0 -1.347342 0.810984 0.992399 13 6 0 -2.997373 -0.431837 -0.467395 14 6 0 -0.813224 -2.562898 -0.906239 15 6 0 0.483072 -1.423729 0.893567 16 6 0 -3.942579 -0.781214 0.494752 17 6 0 -3.470304 -0.266412 -1.769011 18 6 0 2.649741 -0.992346 1.080796 19 6 0 -5.287164 -0.959109 0.221173 20 6 0 -4.810815 -0.435677 -2.096711 21 6 0 -3.181664 2.524962 1.303415 22 6 0 2.404305 -1.311067 2.387673 23 6 0 -5.698474 -0.778916 -1.090284 24 6 0 3.943159 -0.575756 0.505417 25 6 0 -2.782858 3.642511 -0.414570 26 6 0 5.141583 -0.713967 1.215399 27 6 0 3.975164 -0.026242 -0.781537 28 6 0 6.343823 -0.303492 0.662324 29 6 0 5.172804 0.385622 -1.344641 30 6 0 6.363289 0.250370 -0.622611 31 6 0 7.607160 0.675804 -1.200147 32 1 0 -1.539510 -2.010870 1.044091 33 1 0 -0.290333 1.069780 1.080953 34 1 0 -1.705032 0.422717 1.945136 35 1 0 -0.146070 -2.170475 -1.674231 36 1 0 -1.805645 -2.709208 -1.339305 37 1 0 -0.434456 -3.531935 -0.572748 38 1 0 -0.993022 1.173791 -1.371697 39 1 0 -2.753563 -0.004769 -2.537702 40 1 0 -5.985368 -1.226444 1.003845 41 1 0 -5.166829 -0.304928 -3.111216 42 1 0 -3.589801 2.111636 2.214395 43 1 0 3.087505 -1.316016 3.223794 44 1 0 -2.853481 4.391709 -1.189549 45 1 0 5.144376 -1.157894 2.205013 46 1 0 3.046701 0.073326 -1.331477 47 1 0 7.268799 -0.414898 1.216615 48 1 0 5.191313 0.813084 -2.340782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606253 4.266450 6.290062 0.000000 5 N 5.064252 3.476602 6.088341 2.960450 0.000000 6 N 2.560556 5.322813 8.700322 3.096340 4.793305 7 N 5.959198 4.617090 6.404828 2.831951 1.352905 8 N 7.145795 4.666865 5.975220 4.777040 2.188951 9 N 9.352722 12.792170 15.732401 9.468405 11.012880 10 C 3.850641 2.894866 5.668502 1.404521 2.467365 11 C 2.837049 3.126258 6.367302 2.390662 3.829337 12 C 3.656294 2.929387 6.373151 2.405146 1.448424 13 C 5.007411 2.370958 4.132678 2.418573 2.855252 14 C 3.925562 4.156381 6.407272 2.810196 5.017722 15 C 1.747183 4.154108 7.831118 3.018340 4.303531 16 C 5.225516 1.354072 3.587092 3.732833 3.355525 17 C 6.241875 3.614563 3.609674 2.744536 3.629656 18 C 2.536185 6.237507 9.954120 4.363761 5.632689 19 C 6.530945 2.334156 2.342795 4.862820 4.386413 20 C 7.387511 4.108576 2.353183 4.131897 4.601747 21 C 5.927765 3.531210 5.813436 4.191331 1.341984 22 C 1.717087 5.994490 10.133610 5.113842 5.846541 23 C 7.486020 3.589340 1.339051 4.988947 4.895538 24 C 3.984185 7.608519 11.105654 5.143459 6.575809 25 C 7.091305 5.150890 6.302546 4.039188 2.087819 26 C 4.712210 8.711647 12.413313 6.524685 7.753837 27 C 4.967134 8.001365 11.024527 4.821944 6.575542 28 C 6.085796 9.976390 13.509502 7.435459 8.754289 29 C 6.286280 9.360143 12.239944 5.990085 7.726037 30 C 6.763713 10.269455 13.432744 7.207895 8.743572 31 C 8.195602 11.661064 14.692515 8.434397 9.979295 32 H 2.780064 2.385501 6.064976 3.302415 4.078471 33 H 3.339756 3.898904 7.421390 2.560749 2.075090 34 H 3.322117 2.307351 6.397359 3.349851 2.059537 35 H 4.385151 4.997580 6.963316 2.516114 5.191647 36 H 4.794229 3.979467 5.480743 3.095355 5.152746 37 H 3.836540 4.676228 7.098088 3.839075 5.928339 38 H 5.209736 4.580996 6.364577 0.972290 2.492700 39 H 6.446269 4.490478 4.494808 2.323297 3.870446 40 H 6.937737 2.571416 2.606653 5.834597 5.070316 41 H 8.340401 5.191427 2.595570 4.751840 5.414034 42 H 5.801114 3.097591 5.820398 4.844242 2.129021 43 H 2.454607 6.801169 11.090880 6.153115 6.660128 44 H 8.040613 6.154533 6.757742 4.641766 3.128502 45 H 4.447791 8.705706 12.659865 7.039018 8.048858 46 H 4.889546 7.363831 10.092874 3.864647 5.861433 47 H 6.789965 10.845339 14.507985 8.483657 9.690507 48 H 7.106668 9.822359 12.349220 6.127825 7.988390 6 7 8 9 10 6 N 0.000000 7 N 5.121808 0.000000 8 N 6.964967 2.256122 0.000000 9 N 7.608764 10.655500 12.722011 0.000000 10 C 3.195925 2.982548 4.421963 10.311344 0.000000 11 C 2.488346 4.473782 5.861450 10.036093 1.558918 12 C 3.528826 2.427909 3.602809 10.310090 1.548845 13 C 4.646942 3.363325 4.198168 11.761068 1.535929 14 C 3.029323 5.405039 6.924163 10.111802 2.552272 15 C 1.295592 4.928675 6.478726 8.865631 2.544698 16 C 5.504939 4.192111 4.362507 12.865842 2.575324 17 C 5.470288 3.664811 4.528345 12.151157 2.546784 18 C 1.378549 6.013123 7.780644 6.865786 4.402711 19 C 6.837840 5.089866 4.836113 14.165628 3.864745 20 C 6.809663 4.652806 4.986151 13.508530 3.841014 21 C 6.030315 2.199810 1.321419 12.254500 3.531823 22 C 2.312847 6.490437 7.962302 7.771450 4.785393 23 C 7.377149 5.258674 5.110347 14.434664 4.329455 24 C 2.455484 6.715987 8.640999 5.390403 5.502312 25 C 6.431179 1.322215 1.354708 11.759666 4.084254 26 C 3.734871 7.945927 9.785770 4.831993 6.806065 27 C 2.833243 6.435721 8.537342 4.834920 5.525467 28 C 4.871059 8.785964 10.706647 3.509047 7.895127 29 C 4.216241 7.442459 9.574744 3.511966 6.817209 30 C 5.065678 8.563188 10.612057 2.595417 7.902027 31 C 6.467325 9.690518 11.755254 1.159536 9.222263 32 H 3.326909 4.964704 5.975089 10.935295 2.142042 33 H 2.936163 2.715480 4.201361 9.316553 2.161852 34 H 3.957974 3.303872 3.918312 10.946927 2.197091 35 H 2.795684 5.325162 7.103165 9.321136 2.823312 36 H 4.062471 5.509106 6.830708 11.069835 2.769262 37 H 3.273240 6.411137 7.882500 10.185855 3.500099 38 H 3.756151 2.001382 4.092852 9.610898 1.934247 39 H 5.236990 3.572327 4.858626 11.445099 2.706873 40 H 7.574277 5.905852 5.351421 15.008547 4.727035 41 H 7.550152 5.245220 5.600187 13.917829 4.710083 42 H 6.351556 3.227485 2.150391 12.850346 3.920035 43 H 3.354874 7.336278 8.706457 7.738176 5.801572 44 H 7.157107 2.100975 2.148626 11.960677 4.924216 45 H 4.091570 8.405195 10.096574 5.634337 7.117406 46 H 2.458066 5.626288 7.795107 5.655193 4.718238 47 H 5.835739 9.765857 11.626196 3.488178 8.885234 48 H 4.848432 7.527477 9.715812 3.493030 7.128417 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529467 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174089 3.085126 1.393272 3.863940 4.489796 17 C 3.555961 3.645975 1.394717 3.616393 4.904885 18 C 3.670941 4.385942 5.882258 4.290347 2.217115 19 C 4.451204 4.387506 2.448527 4.884602 5.827831 20 C 4.733977 4.805456 2.437880 4.682203 6.159810 21 C 4.826385 2.529662 3.451433 6.031450 5.402816 22 C 3.915480 4.530424 6.172729 4.771733 2.436427 23 C 5.072798 5.079143 2.793636 5.204049 6.524030 24 C 4.935868 5.490865 7.009854 5.344595 3.583562 25 C 5.611929 3.472436 4.080333 6.529035 6.168006 26 C 6.158717 6.669434 8.315888 6.586321 4.723247 27 C 5.211496 5.672466 6.991385 5.420226 4.117481 28 C 7.349477 7.778498 9.410137 7.667375 5.971332 29 C 6.572348 6.939379 8.257698 6.687190 5.502446 30 C 7.529359 7.897872 9.386772 7.713448 6.299076 31 C 8.909711 9.220012 10.687371 9.026541 7.716495 32 H 1.094018 2.828862 2.627413 2.153141 2.111453 33 H 2.842764 1.091827 3.461257 4.173572 2.617414 34 H 2.742321 1.089221 2.867179 4.223690 3.050075 35 H 2.163913 4.176490 3.550949 1.090368 2.747188 36 H 2.171226 4.247191 2.714196 1.092635 3.446216 37 H 2.164487 4.705740 4.023711 1.092572 2.726990 38 H 3.221839 2.417875 2.722724 3.769857 3.749318 39 H 3.734441 3.886453 2.127910 3.601473 4.925735 40 H 5.168279 5.065819 3.424042 5.673235 6.472388 41 H 5.612475 5.716065 3.422344 5.377195 7.015083 42 H 4.980532 2.865937 3.743291 6.268892 5.552628 43 H 4.951116 5.401030 7.171638 5.816149 3.496374 44 H 6.468726 4.455439 4.879427 7.253239 7.020774 45 H 6.341742 6.891249 8.599825 6.866362 4.849568 46 H 4.559772 5.025152 6.126390 4.693563 3.710011 47 H 8.288350 8.705799 10.403386 8.627834 6.867909 48 H 7.036806 7.339217 8.491996 7.036309 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789944 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487654 4.161116 6.813684 4.212259 4.793785 22 C 6.644308 7.271889 1.367388 7.998518 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888421 7.760680 1.475648 9.242652 9.133606 25 C 4.662742 4.193658 7.295968 5.277368 4.855288 26 C 9.112950 9.125328 2.510954 10.478900 10.492747 27 C 8.055406 7.514506 2.481610 9.363033 8.893299 28 C 10.298853 10.110879 3.780989 11.657800 11.491549 29 C 9.372037 8.678050 3.761301 10.661660 10.045536 30 C 10.417466 9.913671 4.270407 11.743418 11.291778 31 C 11.764015 11.132007 5.706262 13.075040 12.499813 32 H 2.754736 3.832055 4.311446 3.978481 4.800761 33 H 4.136268 4.474363 3.591156 5.461129 5.727015 34 H 2.925693 4.169649 4.659778 4.208700 5.169067 35 H 4.587812 3.832098 4.098137 5.611668 4.994784 36 H 3.412831 2.987138 5.353034 4.197489 3.843652 37 H 4.583988 4.616391 4.323886 5.549642 5.573311 38 H 4.000695 2.892917 4.896591 5.052341 4.206135 39 H 3.348493 1.083079 6.577578 3.865396 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383815 4.640788 7.060569 4.035275 5.154155 43 H 7.560144 8.308709 2.211072 8.903831 9.563798 44 H 5.548165 4.734378 8.026703 6.045180 5.287509 45 H 9.254168 9.528921 2.741254 10.620365 10.868866 46 H 7.274296 6.540506 2.666888 8.539903 7.911083 47 H 11.240563 11.147392 4.656993 12.607112 12.525799 48 H 9.695877 8.747334 4.628862 10.931732 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862491 0.000000 23 C 4.793718 8.833708 0.000000 24 C 7.811168 2.540009 9.774897 0.000000 25 C 2.087925 7.700464 5.339140 7.992462 0.000000 26 C 8.931676 3.037013 11.082744 1.399785 9.188713 27 C 7.878823 3.763279 9.707786 1.399728 7.698394 28 C 9.957211 4.417221 12.178447 2.421144 10.001347 29 C 9.021424 4.947070 10.936431 2.420534 8.646670 30 C 9.999474 5.212816 12.114631 2.794989 9.757146 31 C 11.228798 6.624938 13.385371 4.230869 10.833787 32 H 4.830910 4.224762 4.834279 5.692924 5.969449 33 H 3.244508 3.825837 6.113913 4.578371 3.881779 34 H 2.647958 4.482019 5.158030 5.913696 4.134851 35 H 6.334693 4.872582 5.753835 4.900591 6.506166 36 H 6.022784 5.793862 4.352259 6.403387 6.492643 37 H 6.910364 4.664215 5.962956 5.391191 7.550674 38 H 3.711069 5.643511 5.102306 5.563305 3.195963 39 H 4.619197 7.250471 3.371472 7.377851 4.220331 40 H 4.692925 8.503455 2.160548 9.962303 5.997891 41 H 5.606971 9.411279 2.142773 9.805369 5.342049 42 H 1.080417 6.904652 4.870595 8.178519 3.147411 43 H 7.598911 1.079762 9.802713 2.944436 8.502108 44 H 3.131663 8.541808 5.902474 8.587370 1.080221 45 H 9.148729 2.750421 11.338871 2.161119 9.630531 46 H 7.193448 4.020111 8.789913 2.144556 6.896633 47 H 10.856448 5.083089 13.175904 3.404638 10.961711 48 H 9.290718 5.885382 11.076356 3.404059 8.677750 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138673 8.075137 7.516939 8.387213 33 H 5.718876 4.781694 6.787721 6.016431 6.916954 34 H 6.978589 6.316719 8.182729 7.624213 8.468816 35 H 6.199246 4.730667 7.145896 5.910388 7.024112 36 H 7.666256 6.397435 8.729709 7.633921 8.718041 37 H 6.498509 5.637218 7.608766 6.883635 7.779309 38 H 6.920266 5.145022 7.755573 6.216056 7.451789 39 H 8.770522 6.954160 9.648411 8.025153 9.319316 40 H 11.140755 10.190205 12.368405 11.516030 12.542555 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231419 8.412778 10.340148 9.614005 10.515556 43 H 2.935192 4.300481 4.264967 5.302324 5.289533 44 H 9.786355 8.143412 10.491174 8.971846 10.120324 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229764 3.324486 0.000000 34 H 9.832282 2.600312 1.779572 0.000000 35 H 8.272764 3.058828 4.255715 4.717502 0.000000 36 H 10.003927 2.497815 4.736515 4.539452 1.776682 37 H 9.097597 2.479708 4.891961 4.857301 1.774825 38 H 8.616296 4.034445 2.553445 3.474543 3.463087 39 H 10.468849 4.281076 4.507418 4.623634 3.497840 40 H 13.900825 4.514709 6.141011 4.682631 6.493126 41 H 12.953332 5.773583 6.576041 6.170916 5.545558 42 H 11.793754 4.750617 3.640967 2.545054 6.731803 43 H 6.630677 5.161705 4.657637 5.256098 5.931000 44 H 11.101038 6.907147 4.770756 5.186336 7.115283 45 H 4.585070 6.837371 5.980143 7.034220 6.637972 46 H 4.601957 5.569607 4.236571 5.782493 3.917386 47 H 2.672986 8.953390 7.704748 9.042233 8.149805 48 H 2.675109 8.045873 6.467040 8.129026 6.150901 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967252 4.805640 0.000000 39 H 3.106235 4.656201 2.418279 0.000000 40 H 5.015877 6.213981 6.027258 4.947688 0.000000 41 H 4.496420 6.265202 4.757436 2.498573 4.295687 42 H 6.249203 7.040899 4.525801 5.268860 4.283334 43 H 6.834162 5.632782 6.630866 8.308567 9.340944 44 H 7.179374 8.307602 3.721489 4.599621 6.795832 45 H 7.954342 6.668987 7.476448 9.284421 11.194584 46 H 5.593552 5.068730 4.187124 5.924874 9.419204 47 H 9.702686 8.500463 8.802328 10.710314 13.280693 48 H 7.897273 7.324917 6.270187 7.989288 11.843328 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454123 7.573249 0.000000 44 H 5.576987 4.162660 9.346177 0.000000 45 H 11.632317 9.326079 2.300790 10.309551 0.000000 46 H 8.412647 7.795580 4.762608 7.313051 4.292191 47 H 13.167652 11.193218 4.724828 11.460961 2.458078 48 H 10.446753 9.977166 6.318512 8.879786 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832800 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0776658202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0354823063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.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 0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2517 2060. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000022 -0.000001279 -0.000000846 2 9 0.000000029 -0.000000996 -0.000000427 3 9 -0.000000034 0.000000736 -0.000000370 4 8 0.000000082 0.000000733 0.000000289 5 7 0.000000300 -0.000000193 0.000001339 6 7 0.000000083 -0.000000309 -0.000000643 7 7 -0.000000041 0.000000243 0.000001618 8 7 -0.000000023 -0.000000353 0.000002008 9 7 -0.000000030 0.000000935 0.000000520 10 6 -0.000000123 0.000000004 0.000000043 11 6 0.000000004 -0.000000256 -0.000000831 12 6 -0.000000174 -0.000000684 0.000000467 13 6 -0.000000008 0.000000239 -0.000000234 14 6 -0.000000088 0.000000566 -0.000001384 15 6 -0.000000057 -0.000000228 -0.000000724 16 6 0.000000025 -0.000000317 -0.000000324 17 6 -0.000000022 0.000000967 -0.000000028 18 6 0.000000009 -0.000000558 -0.000000481 19 6 -0.000000028 -0.000000117 -0.000000411 20 6 -0.000000019 0.000001114 -0.000000121 21 6 -0.000000143 -0.000000832 0.000001369 22 6 0.000000062 -0.000001450 -0.000000738 23 6 0.000000015 0.000000587 -0.000000304 24 6 -0.000000008 -0.000000366 -0.000000358 25 6 -0.000000000 0.000000166 0.000002061 26 6 -0.000000042 -0.000000569 -0.000000343 27 6 -0.000000001 0.000000277 -0.000000014 28 6 0.000000035 -0.000000374 -0.000000162 29 6 -0.000000070 0.000000741 0.000000172 30 6 -0.000000021 0.000000334 0.000000149 31 6 0.000000053 0.000000663 0.000000298 32 1 0.000000133 -0.000000704 -0.000000962 33 1 0.000000036 -0.000000606 0.000000565 34 1 0.000000077 -0.000001042 0.000000353 35 1 0.000000029 0.000000871 -0.000001109 36 1 -0.000000002 0.000000754 -0.000001427 37 1 -0.000000038 0.000000290 -0.000001860 38 1 -0.000000038 0.000000735 0.000000688 39 1 -0.000000037 0.000001333 0.000000076 40 1 0.000000015 -0.000000558 -0.000000534 41 1 -0.000000032 0.000001675 -0.000000046 42 1 0.000000052 -0.000001206 0.000001270 43 1 0.000000033 -0.000001770 -0.000000697 44 1 -0.000000035 0.000000629 0.000002493 45 1 0.000000032 -0.000001180 -0.000000636 46 1 -0.000000011 0.000000720 0.000000052 47 1 0.000000020 -0.000000642 -0.000000247 48 1 -0.000000024 0.000001279 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002493 RMS 0.000000700 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 0.000000046 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -7.73D-12 DEPred=-1.25D-11 R= 6.17D-01 Trust test= 6.17D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00253 0.00345 0.00473 0.00509 0.00600 Eigenvalues --- 0.00861 0.01109 0.01251 0.01534 0.01747 Eigenvalues --- 0.01777 0.01850 0.01968 0.01999 0.02103 Eigenvalues --- 0.02150 0.02165 0.02180 0.02182 0.02203 Eigenvalues --- 0.02213 0.02231 0.02241 0.02264 0.02276 Eigenvalues --- 0.02285 0.02301 0.02361 0.02457 0.02498 Eigenvalues --- 0.02531 0.03021 0.03386 0.03908 0.04801 Eigenvalues --- 0.04928 0.05190 0.05425 0.05604 0.05686 Eigenvalues --- 0.05767 0.06165 0.06490 0.07172 0.07969 Eigenvalues --- 0.08280 0.08304 0.09232 0.09694 0.12280 Eigenvalues --- 0.13495 0.14289 0.15275 0.15685 0.15741 Eigenvalues --- 0.15912 0.15971 0.15984 0.15993 0.16005 Eigenvalues --- 0.16024 0.16040 0.16129 0.16523 0.16959 Eigenvalues --- 0.17677 0.19244 0.21023 0.21682 0.21927 Eigenvalues --- 0.22476 0.22800 0.22886 0.23571 0.23809 Eigenvalues --- 0.24238 0.24310 0.24550 0.24889 0.25296 Eigenvalues --- 0.25645 0.25903 0.26480 0.27035 0.27197 Eigenvalues --- 0.28393 0.29176 0.29811 0.31377 0.31439 Eigenvalues --- 0.32478 0.33147 0.34007 0.34069 0.34413 Eigenvalues --- 0.34566 0.34626 0.34831 0.34856 0.35285 Eigenvalues --- 0.35422 0.35494 0.35532 0.35640 0.35651 Eigenvalues --- 0.35773 0.35899 0.36107 0.36347 0.36738 Eigenvalues --- 0.37533 0.38947 0.41775 0.42512 0.42733 Eigenvalues --- 0.43032 0.43987 0.44267 0.45963 0.46295 Eigenvalues --- 0.46806 0.47196 0.47526 0.47859 0.48453 Eigenvalues --- 0.48868 0.49613 0.49881 0.50943 0.51669 Eigenvalues --- 0.52963 0.53590 0.55221 0.56333 0.61200 Eigenvalues --- 0.63703 0.66687 1.28110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-7.44955543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52784998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90249 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 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 0.000021 0.000004 NO Predicted change in Energy=-2.384376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719676 2.594773 2 9 0 -3.548510 -0.954862 1.778518 3 9 0 -6.994524 -0.945075 -1.383021 4 8 0 -0.814687 0.222609 -1.278010 5 7 0 -2.097968 2.014385 0.698600 6 7 0 1.549817 -1.063091 0.252814 7 7 0 -1.832696 2.723082 -0.422886 8 7 0 -3.638163 3.568429 0.633410 9 7 0 8.612161 1.019655 -1.665200 10 6 0 -1.509663 -0.228777 -0.144018 11 6 0 -0.881540 -1.592042 0.276928 12 6 0 -1.347346 0.810984 0.992410 13 6 0 -2.997371 -0.431833 -0.467395 14 6 0 -0.813221 -2.562888 -0.906243 15 6 0 0.483075 -1.423724 0.893568 16 6 0 -3.942580 -0.781213 0.494748 17 6 0 -3.470299 -0.266403 -1.769012 18 6 0 2.649746 -0.992350 1.080793 19 6 0 -5.287164 -0.959105 0.221165 20 6 0 -4.810809 -0.435667 -2.096716 21 6 0 -3.181683 2.524947 1.303423 22 6 0 2.404308 -1.311060 2.387672 23 6 0 -5.698470 -0.778908 -1.090293 24 6 0 3.943165 -0.575766 0.505411 25 6 0 -2.782878 3.642504 -0.414556 26 6 0 5.141585 -0.713945 1.215406 27 6 0 3.975175 -0.026285 -0.781557 28 6 0 6.343825 -0.303471 0.662331 29 6 0 5.172814 0.385580 -1.344661 30 6 0 6.363295 0.250359 -0.622618 31 6 0 7.607165 0.675796 -1.200154 32 1 0 -1.539506 -2.010871 1.044091 33 1 0 -0.290338 1.069784 1.080966 34 1 0 -1.705036 0.422713 1.945146 35 1 0 -0.146056 -2.170467 -1.674227 36 1 0 -1.805639 -2.709186 -1.339318 37 1 0 -0.434465 -3.531930 -0.572754 38 1 0 -0.993024 1.173803 -1.371684 39 1 0 -2.753555 -0.004758 -2.537700 40 1 0 -5.985371 -1.226442 1.003835 41 1 0 -5.166819 -0.304914 -3.111222 42 1 0 -3.589821 2.111613 2.214400 43 1 0 3.087507 -1.316005 3.223794 44 1 0 -2.853504 4.391703 -1.189533 45 1 0 5.144375 -1.157844 2.205033 46 1 0 3.046714 0.073260 -1.331506 47 1 0 7.268797 -0.414851 1.216632 48 1 0 5.191326 0.813019 -2.340812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441142 0.000000 3 F 8.740258 4.676584 0.000000 4 O 4.606242 4.266449 6.290063 0.000000 5 N 5.064239 3.476597 6.088334 2.960449 0.000000 6 N 2.560556 5.322821 8.700324 3.096341 4.793320 7 N 5.959185 4.617085 6.404818 2.831950 1.352905 8 N 7.145783 4.666849 5.975188 4.777035 2.188951 9 N 9.352722 12.792179 15.732400 9.468404 11.012897 10 C 3.850634 2.894864 5.668501 1.404521 2.467364 11 C 2.837049 3.126260 6.367305 2.390661 3.829337 12 C 3.656282 2.929386 6.373149 2.405144 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855250 14 C 3.925568 4.156380 6.407272 2.810196 5.017721 15 C 1.747183 4.154112 7.831120 3.018335 4.303532 16 C 5.225517 1.354072 3.587092 3.732833 3.355521 17 C 6.241872 3.614563 3.609674 2.744538 3.629655 18 C 2.536185 6.237516 9.954123 4.363757 5.632701 19 C 6.530948 2.334156 2.342795 4.862820 4.386407 20 C 7.387510 4.108576 2.353183 4.131899 4.601744 21 C 5.927754 3.531196 5.813415 4.191327 1.341984 22 C 1.717087 5.994496 10.133613 5.113834 5.846541 23 C 7.486022 3.589340 1.339051 4.988948 4.895533 24 C 3.984185 7.608529 11.105656 5.143457 6.575826 25 C 7.091292 5.150878 6.302521 4.039184 2.087819 26 C 4.712210 8.711652 12.413314 6.524679 7.753838 27 C 4.967134 8.001379 11.024528 4.821949 6.575580 28 C 6.085796 9.976396 13.509503 7.435454 8.754292 29 C 6.286280 9.360156 12.239943 5.990089 7.726072 30 C 6.763713 10.269464 13.432744 7.207894 8.743590 31 C 8.195603 11.661073 14.692514 8.434396 9.979313 32 H 2.780065 2.385505 6.064983 3.302415 4.078472 33 H 3.339742 3.898905 7.421388 2.560745 2.075090 34 H 3.322105 2.307353 6.397361 3.349850 2.059537 35 H 4.385148 4.997584 6.963325 2.516122 5.191653 36 H 4.794239 3.979467 5.480741 3.095345 5.152736 37 H 3.836556 4.676221 7.098079 3.839077 5.928338 38 H 5.209725 4.580993 6.364572 0.972290 2.492700 39 H 6.446264 4.490478 4.494808 2.323300 3.870449 40 H 6.937743 2.571416 2.606653 5.834597 5.070309 41 H 8.340399 5.191427 2.595570 4.751842 5.414032 42 H 5.801104 3.097575 5.820377 4.844237 2.129021 43 H 2.454607 6.801175 11.090883 6.153104 6.660125 44 H 8.040601 6.154521 6.757713 4.641762 3.128502 45 H 4.447791 8.705709 12.659868 7.039010 8.048845 46 H 4.889547 7.363849 10.092875 3.864659 5.861489 47 H 6.789965 10.845343 14.507986 8.483649 9.690502 48 H 7.106668 9.822374 12.349218 6.127832 7.988436 6 7 8 9 10 6 N 0.000000 7 N 5.121823 0.000000 8 N 6.964982 2.256122 0.000000 9 N 7.608765 10.655517 12.722040 0.000000 10 C 3.195931 2.982548 4.421955 10.311348 0.000000 11 C 2.488346 4.473782 5.861443 10.036094 1.558918 12 C 3.528841 2.427910 3.602808 10.310103 1.548845 13 C 4.646946 3.363322 4.198153 11.761070 1.535929 14 C 3.029316 5.405038 6.924152 10.111798 2.552272 15 C 1.295592 4.928675 6.478725 8.865632 2.544697 16 C 5.504944 4.192105 4.362486 12.865847 2.575323 17 C 5.470288 3.664808 4.528328 12.151154 2.546785 18 C 1.378549 6.013133 7.780660 6.865787 4.402714 19 C 6.837845 5.089858 4.836085 14.165631 3.864744 20 C 6.809663 4.652800 4.986128 13.508526 3.841014 21 C 6.030330 2.199811 1.321419 12.254525 3.531817 22 C 2.312847 6.490435 7.962306 7.771451 4.785390 23 C 7.377151 5.258666 5.110318 14.434663 4.329455 24 C 2.455484 6.716003 8.641023 5.390403 5.502317 25 C 6.431193 1.322215 1.354708 11.759692 4.084248 26 C 3.734874 7.945926 9.785777 4.831994 6.806065 27 C 2.833240 6.435761 8.537389 4.834921 5.525478 28 C 4.871061 8.785967 10.706659 3.509047 7.895128 29 C 4.216240 7.442496 9.574791 3.511966 6.817219 30 C 5.065679 8.563207 10.612086 2.595417 7.902032 31 C 6.467326 9.690536 11.755283 1.159536 9.222268 32 H 3.326909 4.964704 5.975083 10.935295 2.142043 33 H 2.936181 2.715480 4.201365 9.316567 2.161851 34 H 3.957988 3.303872 3.918311 10.946939 2.197092 35 H 2.795667 5.325170 7.103164 9.321122 2.823318 36 H 4.062462 5.509093 6.830685 11.069824 2.769254 37 H 3.273240 6.411137 7.882488 10.185863 3.500098 38 H 3.756158 2.001383 4.092848 9.610905 1.934247 39 H 5.236988 3.572328 4.858615 11.445094 2.706874 40 H 7.574283 5.905843 5.351391 15.008552 4.727035 41 H 7.550150 5.245215 5.600165 13.917822 4.710083 42 H 6.351571 3.227485 2.150390 12.850371 3.920028 43 H 3.354874 7.336273 8.706460 7.738176 5.801569 44 H 7.157121 2.100975 2.148626 11.960704 4.924211 45 H 4.091575 8.405181 10.096566 5.634337 7.117403 46 H 2.458061 5.626348 7.795171 5.655193 4.718255 47 H 5.835742 9.765849 11.626197 3.488179 8.885232 48 H 4.848430 7.527527 9.715872 3.493030 7.128429 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082935 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863939 4.489799 17 C 3.555961 3.645976 1.394717 3.616389 4.904883 18 C 3.670941 4.385952 5.882261 4.290343 2.217115 19 C 4.451207 4.387505 2.448527 4.884602 5.827835 20 C 4.733977 4.805456 2.437880 4.682200 6.159809 21 C 4.826380 2.529661 3.451422 6.031442 5.402817 22 C 3.915480 4.530424 6.172729 4.771734 2.436427 23 C 5.072800 5.079142 2.793636 5.204048 6.524032 24 C 4.935868 5.490879 7.009857 5.344588 3.583562 25 C 5.611925 3.472435 4.080321 6.529026 6.168006 26 C 6.158719 6.669435 8.315888 6.586327 4.723249 27 C 5.211493 5.672496 6.991391 5.420206 4.117479 28 C 7.349479 7.778501 9.410137 7.667379 5.971334 29 C 6.572346 6.939406 8.257704 6.687173 5.502444 30 C 7.529360 7.897886 9.386775 7.713442 6.299076 31 C 8.909712 9.220026 10.687373 9.026536 7.716496 32 H 1.094018 2.828862 2.627417 2.153141 2.111453 33 H 2.842765 1.091827 3.461257 4.173573 2.617416 34 H 2.742322 1.089221 2.867182 4.223691 3.050078 35 H 2.163913 4.176495 3.550956 1.090368 2.747181 36 H 2.171226 4.247186 2.714187 1.092635 3.446216 37 H 2.164487 4.705741 4.023703 1.092572 2.726997 38 H 3.221839 2.417876 2.722721 3.769857 3.749316 39 H 3.734440 3.886455 2.127910 3.601468 4.925732 40 H 5.168282 5.065817 3.424042 5.673236 6.472393 41 H 5.612475 5.716065 3.422344 5.377192 7.015082 42 H 4.980527 2.865936 3.743280 6.268882 5.552629 43 H 4.951116 5.401026 7.171637 5.816151 3.496374 44 H 6.468721 4.455439 4.879414 7.253230 7.020773 45 H 6.341748 6.891240 8.599825 6.866377 4.849572 46 H 4.559767 5.025196 6.126399 4.693530 3.710008 47 H 8.288354 8.705795 10.403385 8.627843 6.867912 48 H 7.036802 7.339252 8.492002 7.036286 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621691 6.789943 0.000000 19 C 1.383619 2.782380 7.983396 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487637 4.161105 6.813700 4.212238 4.793770 22 C 6.644312 7.271886 1.367388 7.998523 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888427 7.760679 1.475648 9.242657 9.133605 25 C 4.662726 4.193644 7.295981 5.277347 4.855269 26 C 9.112953 9.125326 2.510954 10.478904 10.492746 27 C 8.055415 7.514506 2.481610 9.363040 8.893297 28 C 10.298856 10.110876 3.780990 11.657804 11.491547 29 C 9.372045 8.678049 3.761301 10.661666 10.045533 30 C 10.417471 9.913668 4.270408 11.743423 11.291775 31 C 11.764020 11.132005 5.706262 13.075044 12.499809 32 H 2.754741 3.832059 4.311446 3.978487 4.800766 33 H 4.136268 4.474362 3.591169 5.461128 5.727014 34 H 2.925696 4.169653 4.659789 4.208703 5.169070 35 H 4.587818 3.832105 4.098122 5.611676 4.994792 36 H 3.412828 2.987125 5.353029 4.197488 3.843642 37 H 4.583980 4.616382 4.323892 5.549633 5.573301 38 H 4.000692 2.892914 4.896594 5.052336 4.206132 39 H 3.348493 1.083079 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638632 1.082374 3.408568 41 H 3.837791 2.163606 8.896305 3.398124 1.083080 42 H 3.383798 4.640778 7.060585 4.035254 5.154141 43 H 7.560147 8.308706 2.211073 8.903835 9.563797 44 H 5.548149 4.734362 8.026716 6.045157 5.287487 45 H 9.254170 9.528919 2.741255 10.620369 10.868866 46 H 7.274308 6.540507 2.666888 8.539912 7.911082 47 H 11.240565 11.147389 4.656993 12.607114 12.525796 48 H 9.695886 8.747334 4.628862 10.931739 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793699 8.833710 0.000000 24 C 7.811190 2.540009 9.774899 0.000000 25 C 2.087925 7.700466 5.339118 7.992483 0.000000 26 C 8.931682 3.037011 11.082746 1.399785 9.188717 27 C 7.878866 3.763281 9.707788 1.399728 7.698439 28 C 9.957220 4.417220 12.178448 2.421144 10.001355 29 C 9.021466 4.947072 10.936432 2.420534 8.646715 30 C 9.999499 5.212817 12.114631 2.794989 9.757172 31 C 11.228824 6.624939 13.385371 4.230869 10.833813 32 H 4.830904 4.224762 4.834285 5.692924 5.969444 33 H 3.244512 3.825836 6.113912 4.578389 3.881781 34 H 2.647958 4.482020 5.158032 5.913710 4.134850 35 H 6.334694 4.872573 5.753844 4.900573 6.506169 36 H 6.022767 5.793865 4.352254 6.403378 6.492622 37 H 6.910355 4.664227 5.962946 5.391195 7.550667 38 H 3.711067 5.643506 5.102302 5.563311 3.195959 39 H 4.619191 7.250466 3.371471 7.377847 4.220322 40 H 4.692903 8.503462 2.160548 9.962310 5.997868 41 H 5.606957 9.411277 2.142773 9.805366 5.342031 42 H 1.080417 6.904658 4.870576 8.178541 3.147410 43 H 7.598913 1.079762 9.802715 2.944438 8.502107 44 H 3.131663 8.541809 5.902448 8.587392 1.080221 45 H 9.148720 2.750418 11.338873 2.161119 9.630520 46 H 7.193507 4.020114 8.789916 2.144556 6.896698 47 H 10.856448 5.083087 13.175904 3.404638 10.961709 48 H 9.290771 5.885384 11.076357 3.404059 8.677810 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435881 32 H 6.807961 6.138670 8.075138 7.516937 8.387213 33 H 5.718876 4.781731 6.787724 6.016463 6.916971 34 H 6.978590 6.316747 8.182733 7.624239 8.468830 35 H 6.199240 4.730636 7.145889 5.910361 7.024097 36 H 7.666259 6.397411 8.729709 7.633898 8.718030 37 H 6.498529 5.637204 7.608784 6.883625 7.779315 38 H 6.920264 5.145042 7.755572 6.216074 7.451797 39 H 8.770518 6.954157 9.648406 8.025149 9.319312 40 H 11.140761 10.190214 12.368410 11.516037 12.542561 41 H 11.187055 9.438274 12.113407 10.512161 11.808684 42 H 9.231426 8.412819 10.340158 9.614046 10.515582 43 H 2.935189 4.300485 4.264965 5.302327 5.289534 44 H 9.786359 8.143459 10.491183 8.971893 10.120351 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229780 3.324487 0.000000 34 H 9.832296 2.600314 1.779572 0.000000 35 H 8.272750 3.058828 4.255718 4.717506 0.000000 36 H 10.003917 2.497821 4.736510 4.539451 1.776682 37 H 9.097604 2.479703 4.891966 4.857301 1.774825 38 H 8.616303 4.034446 2.553444 3.474544 3.463095 39 H 10.468844 4.281078 4.507418 4.623638 3.497847 40 H 13.900831 4.514716 6.141010 4.682633 6.493134 41 H 12.953325 5.773588 6.576040 6.170919 5.545566 42 H 11.793780 4.750610 3.640971 2.545054 6.731802 43 H 6.630678 5.161705 4.657633 5.256097 5.930991 44 H 11.101066 6.907143 4.770758 5.186335 7.115285 45 H 4.585070 6.837375 5.980130 7.034211 6.637976 46 H 4.601957 5.569603 4.236626 5.782533 3.917340 47 H 2.672987 8.953393 7.704743 9.042229 8.149803 48 H 2.675109 8.045870 6.467081 8.129058 6.150867 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805642 0.000000 39 H 3.106218 4.656193 2.418278 0.000000 40 H 5.015880 6.213973 6.027254 4.947688 0.000000 41 H 4.496409 6.265192 4.757432 2.498573 4.295687 42 H 6.249186 7.040887 4.525798 5.268854 4.283309 43 H 6.834167 5.632796 6.630859 8.308561 9.340951 44 H 7.179351 8.307595 3.721485 4.599610 6.795808 45 H 7.954356 6.669021 7.476439 9.284418 11.194589 46 H 5.593514 5.068699 4.187158 5.924872 9.419214 47 H 9.702692 8.500489 8.802322 10.710309 13.280697 48 H 7.897242 7.324898 6.270212 7.989284 11.843336 41 42 43 44 45 41 H 0.000000 42 H 6.057126 0.000000 43 H 10.454121 7.573253 0.000000 44 H 5.576964 4.162659 9.346177 0.000000 45 H 11.632316 9.326072 2.300781 10.309541 0.000000 46 H 8.412642 7.795636 4.762613 7.313117 4.292191 47 H 13.167648 11.193219 4.724824 11.460959 2.458077 48 H 10.446745 9.977217 6.318516 8.879849 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832807 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779977788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0358142221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2622. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2622. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000003 -0.000001431 -0.000000853 2 9 -0.000000003 -0.000000959 -0.000000469 3 9 0.000000076 0.000000734 -0.000000363 4 8 -0.000000191 0.000000665 0.000000080 5 7 0.000000213 -0.000000468 0.000001382 6 7 0.000000099 -0.000000069 -0.000000434 7 7 -0.000000357 -0.000000076 0.000001516 8 7 -0.000000225 -0.000000231 0.000001909 9 7 0.000000036 0.000000895 0.000000470 10 6 0.000000194 0.000000030 -0.000000020 11 6 -0.000000153 -0.000000115 -0.000000714 12 6 -0.000000168 -0.000000518 0.000000564 13 6 0.000000079 0.000000284 -0.000000088 14 6 0.000000039 0.000000436 -0.000001380 15 6 0.000000073 -0.000000741 -0.000000860 16 6 -0.000000060 -0.000000325 -0.000000210 17 6 -0.000000110 0.000000960 -0.000000167 18 6 -0.000000042 -0.000000480 -0.000000501 19 6 0.000000057 -0.000000141 -0.000000403 20 6 0.000000008 0.000001149 -0.000000113 21 6 0.000000208 -0.000000850 0.000001408 22 6 0.000000145 -0.000001327 -0.000000779 23 6 -0.000000133 0.000000558 -0.000000292 24 6 -0.000000030 -0.000000189 -0.000000217 25 6 0.000000187 0.000000573 0.000002187 26 6 -0.000000053 -0.000000785 -0.000000420 27 6 -0.000000074 0.000000477 0.000000067 28 6 0.000000061 -0.000000477 0.000000059 29 6 -0.000000233 0.000000790 0.000000097 30 6 -0.000000099 0.000000309 0.000000148 31 6 0.000000192 0.000000749 0.000000238 32 1 0.000000058 -0.000000567 -0.000001105 33 1 -0.000000081 -0.000000605 0.000000586 34 1 0.000000090 -0.000001079 0.000000319 35 1 -0.000000053 0.000000940 -0.000001127 36 1 -0.000000032 0.000000689 -0.000001383 37 1 0.000000023 0.000000281 -0.000001840 38 1 0.000000040 0.000000704 0.000000697 39 1 0.000000044 0.000001375 0.000000080 40 1 0.000000013 -0.000000569 -0.000000548 41 1 -0.000000039 0.000001672 -0.000000056 42 1 0.000000060 -0.000001203 0.000001304 43 1 0.000000030 -0.000001804 -0.000000738 44 1 -0.000000013 0.000000640 0.000002477 45 1 0.000000041 -0.000001272 -0.000000718 46 1 0.000000018 0.000000764 0.000000107 47 1 0.000000065 -0.000000736 -0.000000316 48 1 -0.000000005 0.000001342 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000710 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 0.000000107 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -4.68D-11 DEPred=-2.38D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00253 0.00345 0.00473 0.00509 0.00600 Eigenvalues --- 0.00861 0.01109 0.01251 0.01534 0.01747 Eigenvalues --- 0.01777 0.01850 0.01968 0.01999 0.02103 Eigenvalues --- 0.02150 0.02165 0.02180 0.02182 0.02203 Eigenvalues --- 0.02213 0.02231 0.02241 0.02264 0.02276 Eigenvalues --- 0.02285 0.02301 0.02361 0.02457 0.02498 Eigenvalues --- 0.02531 0.03021 0.03386 0.03908 0.04801 Eigenvalues --- 0.04928 0.05190 0.05425 0.05604 0.05686 Eigenvalues --- 0.05767 0.06165 0.06490 0.07172 0.07969 Eigenvalues --- 0.08280 0.08304 0.09232 0.09694 0.12280 Eigenvalues --- 0.13495 0.14289 0.15275 0.15685 0.15741 Eigenvalues --- 0.15912 0.15971 0.15984 0.15993 0.16005 Eigenvalues --- 0.16024 0.16040 0.16129 0.16523 0.16959 Eigenvalues --- 0.17677 0.19244 0.21023 0.21682 0.21927 Eigenvalues --- 0.22476 0.22800 0.22886 0.23571 0.23809 Eigenvalues --- 0.24238 0.24310 0.24550 0.24889 0.25296 Eigenvalues --- 0.25645 0.25903 0.26480 0.27035 0.27197 Eigenvalues --- 0.28393 0.29176 0.29811 0.31377 0.31439 Eigenvalues --- 0.32478 0.33147 0.34007 0.34069 0.34413 Eigenvalues --- 0.34566 0.34626 0.34831 0.34856 0.35285 Eigenvalues --- 0.35422 0.35494 0.35532 0.35640 0.35651 Eigenvalues --- 0.35773 0.35899 0.36107 0.36347 0.36738 Eigenvalues --- 0.37533 0.38947 0.41775 0.42512 0.42733 Eigenvalues --- 0.43032 0.43987 0.44267 0.45963 0.46295 Eigenvalues --- 0.46806 0.47196 0.47526 0.47859 0.48453 Eigenvalues --- 0.48868 0.49613 0.49881 0.50943 0.51669 Eigenvalues --- 0.52963 0.53590 0.55221 0.56333 0.61200 Eigenvalues --- 0.63703 0.66687 1.28110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.95320786D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52784985D-03 Quartic linear search produced a step of -0.17447. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 -0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07105 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 -0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 0.00000 -0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A62 2.12877 0.00000 -0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 -0.00000 0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 -0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 -0.00000 -0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 -0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09482 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 -0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 0.00000 -0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 -0.00001 -0.00000 -3.13832 D3 -0.00598 0.00000 -0.00000 0.00000 0.00000 -0.00598 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 -0.00001 -0.00000 -2.82730 D6 -0.74198 0.00000 0.00000 -0.00001 -0.00000 -0.74198 D7 1.37385 0.00000 0.00000 -0.00000 -0.00000 1.37385 D8 3.03542 0.00000 0.00000 -0.00001 -0.00001 3.03542 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 0.00000 0.00000 -1.03352 D11 1.04953 0.00000 0.00000 -0.00000 -0.00000 1.04952 D12 3.11568 0.00000 0.00000 -0.00000 -0.00000 3.11567 D13 1.96259 0.00000 0.00000 -0.00001 -0.00001 1.96258 D14 -2.23755 0.00000 0.00000 -0.00002 -0.00001 -2.23757 D15 -0.17140 0.00000 0.00000 -0.00002 -0.00001 -0.17142 D16 -0.01814 -0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02636 -0.00000 -0.00000 0.00001 0.00001 -3.02635 D19 0.11947 0.00000 -0.00000 0.00001 0.00001 0.11949 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13966 D22 0.00094 0.00000 -0.00000 0.00000 0.00000 0.00094 D23 -3.12672 -0.00000 -0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 -0.00000 -0.00000 0.00000 -0.00000 0.01559 D27 -3.13046 -0.00000 -0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00833 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.90221 0.00000 0.00000 0.00001 0.00001 -0.90220 D31 1.26399 0.00000 0.00000 0.00001 0.00001 1.26400 D32 -2.97266 0.00000 0.00000 0.00001 0.00001 -2.97265 D33 -2.97260 0.00000 0.00000 0.00001 0.00001 -2.97259 D34 -0.80640 0.00000 0.00000 0.00001 0.00001 -0.80639 D35 1.24013 0.00000 0.00000 0.00001 0.00001 1.24014 D36 1.19358 -0.00000 0.00000 0.00001 0.00001 1.19359 D37 -2.92341 -0.00000 0.00000 0.00000 0.00001 -2.92340 D38 -0.87687 0.00000 0.00000 0.00001 0.00001 -0.87687 D39 1.23723 -0.00000 -0.00000 0.00000 0.00000 1.23723 D40 -0.84653 0.00000 -0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 0.00000 -0.00000 0.00001 0.00000 -2.95255 D42 -2.99179 -0.00000 -0.00000 0.00000 0.00000 -2.99179 D43 1.20763 -0.00000 -0.00000 0.00000 0.00000 1.20763 D44 -0.89840 0.00000 -0.00000 0.00000 0.00000 -0.89839 D45 -0.88317 -0.00000 -0.00000 0.00000 0.00000 -0.88317 D46 -2.96693 0.00000 -0.00000 0.00001 0.00000 -2.96693 D47 1.21022 0.00000 -0.00000 0.00001 0.00001 1.21023 D48 -3.05756 -0.00000 -0.00000 0.00000 0.00000 -3.05756 D49 0.08103 0.00000 -0.00000 0.00001 0.00001 0.08104 D50 1.16396 0.00000 -0.00000 0.00001 0.00001 1.16397 D51 -1.98063 0.00000 -0.00000 0.00001 0.00001 -1.98062 D52 -0.95432 -0.00000 -0.00000 0.00000 0.00000 -0.95431 D53 2.18428 -0.00000 -0.00000 0.00001 0.00001 2.18428 D54 1.11754 0.00000 -0.00000 0.00003 0.00003 1.11757 D55 -0.98367 0.00000 -0.00000 0.00003 0.00003 -0.98364 D56 -3.07385 0.00000 -0.00000 0.00003 0.00003 -3.07382 D57 -1.06752 -0.00000 -0.00000 0.00004 0.00003 -1.06748 D58 3.11446 -0.00000 -0.00000 0.00004 0.00003 3.11449 D59 1.02428 -0.00000 -0.00000 0.00004 0.00003 1.02431 D60 -3.12308 0.00000 -0.00000 0.00004 0.00003 -3.12305 D61 1.05889 0.00000 -0.00000 0.00004 0.00003 1.05893 D62 -1.03129 0.00000 -0.00000 0.00004 0.00003 -1.03125 D63 1.92796 0.00000 0.00000 0.00000 0.00000 1.92797 D64 -1.21768 0.00000 0.00000 -0.00000 0.00000 -1.21767 D65 -2.17884 0.00000 0.00000 0.00000 0.00000 -2.17884 D66 0.95871 0.00000 0.00000 -0.00000 0.00000 0.95871 D67 -0.10690 0.00000 0.00000 -0.00000 0.00000 -0.10690 D68 3.03065 0.00000 0.00000 -0.00000 0.00000 3.03065 D69 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D70 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D71 -3.13978 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 -0.00000 -0.00000 -0.00000 -0.00000 -3.13606 D74 0.01367 -0.00000 -0.00000 0.00000 -0.00000 0.01367 D75 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13073 0.00000 -0.00000 0.00000 0.00000 -3.13073 D77 3.13821 0.00000 -0.00000 0.00000 0.00000 3.13822 D78 -0.00156 -0.00000 -0.00000 0.00000 0.00000 -0.00155 D79 0.00311 0.00000 -0.00000 0.00000 0.00000 0.00311 D80 -3.13666 -0.00000 -0.00000 0.00000 0.00000 -3.13666 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 -0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93456 0.00000 0.00000 0.00002 0.00003 -2.93453 D90 0.20893 0.00000 0.00000 0.00002 0.00003 0.20895 D91 0.22279 0.00000 0.00000 0.00002 0.00003 0.22282 D92 -2.91691 0.00000 0.00000 0.00002 0.00002 -2.91689 D93 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 0.00000 -0.00000 -3.12964 D102 0.02638 0.00000 -0.00000 0.00000 0.00000 0.02638 D103 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13141 0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 -0.00000 -0.00000 -0.00000 3.12248 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00149 D114 -3.13864 0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 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=-2.200868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719679 2.594771 2 9 0 -3.548505 -0.954842 1.778527 3 9 0 -6.994529 -0.945082 -1.383002 4 8 0 -0.814693 0.222603 -1.278019 5 7 0 -2.097963 2.014390 0.698590 6 7 0 1.549817 -1.063087 0.252814 7 7 0 -1.832699 2.723081 -0.422901 8 7 0 -3.638167 3.568426 0.633395 9 7 0 8.612165 1.019660 -1.665187 10 6 0 -1.509664 -0.228778 -0.144022 11 6 0 -0.881540 -1.592041 0.276926 12 6 0 -1.347341 0.810990 0.992400 13 6 0 -2.997373 -0.431833 -0.467392 14 6 0 -0.813219 -2.562887 -0.906245 15 6 0 0.483075 -1.423722 0.893566 16 6 0 -3.942579 -0.781204 0.494757 17 6 0 -3.470304 -0.266416 -1.769010 18 6 0 2.649746 -0.992350 1.080793 19 6 0 -5.287165 -0.959097 0.221179 20 6 0 -4.810815 -0.435682 -2.096708 21 6 0 -3.181680 2.524949 1.303412 22 6 0 2.404309 -1.311067 2.387671 23 6 0 -5.698474 -0.778912 -1.090279 24 6 0 3.943165 -0.575765 0.505413 25 6 0 -2.782883 3.642500 -0.414572 26 6 0 5.141588 -0.713976 1.215397 27 6 0 3.975172 -0.026249 -0.781540 28 6 0 6.343829 -0.303501 0.662325 29 6 0 5.172811 0.385618 -1.344640 30 6 0 6.363296 0.250365 -0.622609 31 6 0 7.607168 0.675802 -1.200142 32 1 0 -1.539505 -2.010872 1.044089 33 1 0 -0.290332 1.069790 1.080945 34 1 0 -1.705021 0.422723 1.945141 35 1 0 -0.146027 -2.170481 -1.674214 36 1 0 -1.805630 -2.709160 -1.339343 37 1 0 -0.434493 -3.531938 -0.572749 38 1 0 -0.993032 1.173796 -1.371699 39 1 0 -2.753562 -0.004780 -2.537703 40 1 0 -5.985369 -1.226426 1.003853 41 1 0 -5.166829 -0.304940 -3.111214 42 1 0 -3.589814 2.111619 2.214393 43 1 0 3.087509 -1.316014 3.223792 44 1 0 -2.853515 4.391696 -1.189553 45 1 0 5.144379 -1.157905 2.205011 46 1 0 3.046709 0.073320 -1.331480 47 1 0 7.268804 -0.414908 1.216616 48 1 0 5.191322 0.813084 -2.340780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606249 4.266448 6.290062 0.000000 5 N 5.064245 3.476590 6.088338 2.960451 0.000000 6 N 2.560557 5.322819 8.700325 3.096345 4.793316 7 N 5.959194 4.617077 6.404819 2.831953 1.352905 8 N 7.145789 4.666832 5.975180 4.777033 2.188951 9 N 9.352721 12.792174 15.732410 9.468413 11.012891 10 C 3.850637 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126265 6.367303 2.390660 3.829338 12 C 3.656287 2.929383 6.373152 2.405144 1.448424 13 C 5.007407 2.370958 4.132677 2.418573 2.855252 14 C 3.925566 4.156393 6.407276 2.810190 5.017722 15 C 1.747183 4.154111 7.831118 3.018339 4.303532 16 C 5.225515 1.354072 3.587092 3.732832 3.355518 17 C 6.241870 3.614563 3.609674 2.744537 3.629662 18 C 2.536185 6.237512 9.954122 4.363764 5.632700 19 C 6.530944 2.334156 2.342795 4.862820 4.386405 20 C 7.387507 4.108576 2.353183 4.131899 4.601751 21 C 5.927758 3.531181 5.813412 4.191326 1.341984 22 C 1.717087 5.994493 10.133610 5.113843 5.846546 23 C 7.486017 3.589341 1.339051 4.988947 4.895536 24 C 3.984184 7.608524 11.105658 5.143465 6.575823 25 C 7.091301 5.150866 6.302518 4.039185 2.087819 26 C 4.712209 8.711650 12.413316 6.524690 7.753849 27 C 4.967133 8.001371 11.024534 4.821952 6.575558 28 C 6.085795 9.976394 13.509507 7.435466 8.754301 29 C 6.286279 9.360148 12.239951 5.990093 7.726050 30 C 6.763712 10.269459 13.432750 7.207903 8.743584 31 C 8.195602 11.661068 14.692523 8.434405 9.979307 32 H 2.780065 2.385514 6.064978 3.302415 4.078477 33 H 3.339756 3.898904 7.421388 2.560741 2.075089 34 H 3.322103 2.307354 6.397369 3.349850 2.059538 35 H 4.385128 4.997605 6.963360 2.516135 5.191667 36 H 4.794246 3.979492 5.480743 3.095312 5.152724 37 H 3.836562 4.676216 7.098057 3.839080 5.928339 38 H 5.209736 4.580990 6.364569 0.972290 2.492703 39 H 6.446263 4.490478 4.494808 2.323299 3.870459 40 H 6.937738 2.571416 2.606653 5.834597 5.070306 41 H 8.340395 5.191427 2.595570 4.751841 5.414041 42 H 5.801104 3.097559 5.820375 4.844236 2.129021 43 H 2.454607 6.801170 11.090880 6.153115 6.660132 44 H 8.040611 6.154509 6.757708 4.641762 3.128502 45 H 4.447790 8.705709 12.659866 7.039022 8.048868 46 H 4.889546 7.363838 10.092881 3.864656 5.861450 47 H 6.789964 10.845342 14.507989 8.483663 9.690519 48 H 7.106667 9.822364 12.349229 6.127834 7.988404 6 7 8 9 10 6 N 0.000000 7 N 5.121823 0.000000 8 N 6.964979 2.256122 0.000000 9 N 7.608766 10.655520 12.722041 0.000000 10 C 3.195931 2.982548 4.421952 10.311351 0.000000 11 C 2.488346 4.473784 5.861441 10.036096 1.558918 12 C 3.528834 2.427910 3.602808 10.310095 1.548845 13 C 4.646946 3.363321 4.198146 11.761076 1.535929 14 C 3.029316 5.405036 6.924148 10.111799 2.552271 15 C 1.295592 4.928678 6.478724 8.865633 2.544698 16 C 5.504944 4.192100 4.362473 12.865849 2.575323 17 C 5.470290 3.664813 4.528327 12.151166 2.546785 18 C 1.378549 6.013139 7.780662 6.865787 4.402716 19 C 6.837845 5.089853 4.836071 14.165635 3.864744 20 C 6.809664 4.652805 4.986126 13.508539 3.841014 21 C 6.030325 2.199810 1.321419 12.254520 3.531814 22 C 2.312847 6.490446 7.962314 7.771449 4.785394 23 C 7.377152 5.258666 5.110310 14.434672 4.329455 24 C 2.455485 6.716007 8.641024 5.390403 5.502319 25 C 6.431193 1.322215 1.354708 11.759696 4.084247 26 C 3.734871 7.945946 9.785796 4.831994 6.806070 27 C 2.833243 6.435744 8.537369 4.834921 5.525475 28 C 4.871060 8.785985 10.706676 3.509048 7.895134 29 C 4.216242 7.442480 9.574771 3.511967 6.817217 30 C 5.065679 8.563209 10.612086 2.595418 7.902034 31 C 6.467327 9.690539 11.755284 1.159536 9.222271 32 H 3.326909 4.964709 5.975083 10.935296 2.142045 33 H 2.936173 2.715478 4.201367 9.316555 2.161850 34 H 3.957976 3.303873 3.918313 10.946923 2.197094 35 H 2.795647 5.325185 7.103180 9.321105 2.823333 36 H 4.062456 5.509070 6.830665 11.069812 2.769239 37 H 3.273265 6.411139 7.882480 10.185896 3.500096 38 H 3.756164 2.001385 4.092847 9.610916 1.934247 39 H 5.236990 3.572339 4.858621 11.445108 2.706873 40 H 7.574283 5.905836 5.351374 15.008553 4.727034 41 H 7.550152 5.245223 5.600168 13.917838 4.710083 42 H 6.351563 3.227485 2.150390 12.850362 3.920026 43 H 3.354874 7.336287 8.706471 7.738173 5.801573 44 H 7.157123 2.100975 2.148626 11.960714 4.924210 45 H 4.091570 8.405213 10.096599 5.634338 7.117410 46 H 2.458067 5.626311 7.795132 5.655194 4.718247 47 H 5.835740 9.765877 11.626226 3.488179 8.885240 48 H 4.848434 7.527498 9.715839 3.493031 7.128425 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529469 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506901 2.890350 3.866467 2.493471 0.000000 16 C 3.174094 3.085124 1.393272 3.863949 4.489799 17 C 3.555958 3.645979 1.394717 3.616385 4.904883 18 C 3.670941 4.385949 5.882262 4.290341 2.217115 19 C 4.451208 4.387505 2.448527 4.884611 5.827834 20 C 4.733974 4.805459 2.437880 4.682198 6.159808 21 C 4.826378 2.529661 3.451417 6.031440 5.402814 22 C 3.915481 4.530427 6.172730 4.771731 2.436427 23 C 5.072798 5.079144 2.793635 5.204052 6.524030 24 C 4.935868 5.490873 7.009859 5.344587 3.583562 25 C 5.611925 3.472435 4.080318 6.529024 6.168007 26 C 6.158717 6.669441 8.315892 6.586316 4.723246 27 C 5.211497 5.672475 6.991392 5.420218 4.117481 28 C 7.349478 7.778504 9.410142 7.667370 5.971332 29 C 6.572350 6.939386 8.257706 6.687184 5.502446 30 C 7.529361 7.897878 9.386779 7.713443 6.299076 31 C 8.909714 9.220018 10.687378 9.026538 7.716496 32 H 1.094018 2.828869 2.627416 2.153141 2.111453 33 H 2.842766 1.091827 3.461256 4.173569 2.617417 34 H 2.742323 1.089221 2.867187 4.223693 3.050071 35 H 2.163913 4.176500 3.550984 1.090368 2.747165 36 H 2.171226 4.247177 2.714179 1.092635 3.446216 37 H 2.164486 4.705742 4.023693 1.092572 2.727011 38 H 3.221839 2.417877 2.722719 3.769851 3.749322 39 H 3.734434 3.886459 2.127910 3.601457 4.925730 40 H 5.168285 5.065817 3.424042 5.673248 6.472392 41 H 5.612470 5.716069 3.422344 5.377186 7.015080 42 H 4.980525 2.865936 3.743276 6.268881 5.552625 43 H 4.951117 5.401032 7.171639 5.816148 3.496374 44 H 6.468721 4.455439 4.879410 7.253226 7.020776 45 H 6.341741 6.891255 8.599828 6.866357 4.849567 46 H 4.559774 5.025162 6.126398 4.693554 3.710012 47 H 8.288351 8.705805 10.403391 8.627829 6.867910 48 H 7.036808 7.339224 8.492004 7.036304 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621689 6.789946 0.000000 19 C 1.383619 2.782380 7.983395 0.000000 20 C 2.754798 1.390326 8.128122 2.423525 0.000000 21 C 3.487626 4.161106 6.813698 4.212228 4.793771 22 C 6.644311 7.271888 1.367388 7.998520 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888427 7.760684 1.475648 9.242657 9.133610 25 C 4.662717 4.193647 7.295986 5.277338 4.855272 26 C 9.112954 9.125332 2.510953 10.478904 10.492750 27 C 8.055413 7.514512 2.481610 9.363040 8.893305 28 C 10.298858 10.110884 3.780989 11.657805 11.491554 29 C 9.372044 8.678058 3.761301 10.661667 10.045543 30 C 10.417472 9.913677 4.270407 11.743425 11.291784 31 C 11.764022 11.132015 5.706262 13.075047 12.499821 32 H 2.754744 3.832053 4.311445 3.978487 4.800760 33 H 4.136267 4.474362 3.591167 5.461128 5.727015 34 H 2.925700 4.169659 4.659777 4.208708 5.169078 35 H 4.587847 3.832136 4.098097 5.611708 4.994825 36 H 3.412842 2.987097 5.353024 4.197503 3.843623 37 H 4.583970 4.616365 4.323914 5.549618 5.573280 38 H 4.000689 2.892913 4.896604 5.052333 4.206130 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638629 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383788 4.640780 7.060579 4.035245 5.154143 43 H 7.560145 8.308708 2.211072 8.903832 9.563798 44 H 5.548139 4.734364 8.026724 6.045147 5.287488 45 H 9.254171 9.528922 2.741253 10.620368 10.868868 46 H 7.274304 6.540513 2.666888 8.539911 7.911090 47 H 11.240568 11.147397 4.656993 12.607116 12.525803 48 H 9.695885 8.747343 4.628862 10.931740 10.082745 21 22 23 24 25 21 C 0.000000 22 C 6.862499 0.000000 23 C 4.793695 8.833709 0.000000 24 C 7.811187 2.540008 9.774902 0.000000 25 C 2.087925 7.700477 5.339114 7.992488 0.000000 26 C 8.931695 3.037011 11.082748 1.399785 9.188740 27 C 7.878843 3.763278 9.707793 1.399728 7.698422 28 C 9.957231 4.417219 12.178452 2.421144 10.001376 29 C 9.021444 4.947069 10.936438 2.420534 8.646698 30 C 9.999493 5.212815 12.114637 2.794989 9.757175 31 C 11.228819 6.624937 13.385379 4.230870 10.833817 32 H 4.830906 4.224761 4.834281 5.692923 5.969447 33 H 3.244514 3.825846 6.113912 4.578382 3.881781 34 H 2.647960 4.482014 5.158040 5.913696 4.134852 35 H 6.334707 4.872547 5.753878 4.900549 6.506186 36 H 6.022754 5.793866 4.352255 6.403370 6.492597 37 H 6.910347 4.664241 5.962926 5.391222 7.550664 38 H 3.711067 5.643520 5.102299 5.563322 3.195960 39 H 4.619197 7.250470 3.371472 7.377854 4.220332 40 H 4.692890 8.503458 2.160548 9.962308 5.997857 41 H 5.606962 9.411278 2.142773 9.805372 5.342037 42 H 1.080417 6.904658 4.870573 8.178533 3.147410 43 H 7.598920 1.079762 9.802713 2.944435 8.502121 44 H 3.131663 8.541823 5.902443 8.587400 1.080221 45 H 9.148746 2.750420 11.338873 2.161119 9.630556 46 H 7.193467 4.020110 8.789920 2.144556 6.896660 47 H 10.856468 5.083088 13.175908 3.404638 10.961741 48 H 9.290737 5.885381 11.076365 3.404059 8.677778 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722835 2.454352 2.455845 1.435882 32 H 6.807958 6.138673 8.075136 7.516940 8.387213 33 H 5.718885 4.781702 6.787728 6.016435 6.916959 34 H 6.978586 6.316720 8.182726 7.624213 8.468813 35 H 6.199204 4.730632 7.145856 5.910356 7.024077 36 H 7.666244 6.397408 8.729694 7.633894 8.718019 37 H 6.498542 5.637250 7.608801 6.883671 7.779347 38 H 6.920282 5.145041 7.755591 6.216074 7.451807 39 H 8.770525 6.954166 9.648416 8.025161 9.319323 40 H 11.140759 10.190212 12.368410 11.516037 12.542561 41 H 11.187061 9.438285 12.113416 10.512174 11.808696 42 H 9.231433 8.412794 10.340163 9.614021 10.515572 43 H 2.935190 4.300479 4.264964 5.302322 5.289530 44 H 9.786386 8.143444 10.491209 8.971880 10.120359 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084080 3.405005 2.155292 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229768 3.324496 0.000000 34 H 9.832279 2.600322 1.779572 0.000000 35 H 8.272732 3.058828 4.255712 4.717510 0.000000 36 H 10.003905 2.497834 4.736496 4.539455 1.776682 37 H 9.097637 2.479690 4.891972 4.857300 1.774825 38 H 8.616314 4.034448 2.553442 3.474546 3.463108 39 H 10.468857 4.281070 4.507418 4.623644 3.497872 40 H 13.900832 4.514718 6.141010 4.682638 6.493166 41 H 12.953341 5.773579 6.576041 6.170927 5.545598 42 H 11.793770 4.750612 3.640974 2.545056 6.731814 43 H 6.630675 5.161704 4.657645 5.256091 5.930964 44 H 11.101075 6.907145 4.770758 5.186337 7.115304 45 H 4.585071 6.837368 5.980153 7.034216 6.637928 46 H 4.601958 5.569609 4.236578 5.782497 3.917355 47 H 2.672987 8.953389 7.704756 9.042229 8.149764 48 H 2.675109 8.045875 6.467042 8.129026 6.150875 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967205 4.805644 0.000000 39 H 3.106173 4.656175 2.418279 0.000000 40 H 5.015903 6.213960 6.027250 4.947688 0.000000 41 H 4.496383 6.265168 4.757432 2.498573 4.295687 42 H 6.249181 7.040878 4.525798 5.268859 4.283298 43 H 6.834169 5.632809 6.630875 8.308565 9.340946 44 H 7.179322 8.307592 3.721486 4.599620 6.795795 45 H 7.954336 6.669017 7.476463 9.284422 11.194587 46 H 5.593519 5.068759 4.187143 5.924881 9.419212 47 H 9.702674 8.500499 8.802345 10.710319 13.280698 48 H 7.897242 7.324954 6.270205 7.989297 11.843336 41 42 43 44 45 41 H 0.000000 42 H 6.057131 0.000000 43 H 10.454122 7.573255 0.000000 44 H 5.576970 4.162660 9.346193 0.000000 45 H 11.632317 9.326093 2.300789 10.309580 0.000000 46 H 8.412653 7.795596 4.762606 7.313081 4.292191 47 H 13.167656 11.193233 4.724825 11.460996 2.458078 48 H 10.446762 9.977181 6.318509 8.879819 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832813 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0780135904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0358300154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000058 -0.000001592 -0.000001024 2 9 0.000000022 -0.000000918 -0.000000443 3 9 -0.000000027 0.000000763 -0.000000386 4 8 -0.000000145 0.000000664 0.000000055 5 7 -0.000000440 -0.000000628 0.000000946 6 7 -0.000000067 -0.000000180 -0.000000452 7 7 0.000000220 0.000000276 0.000001566 8 7 0.000000060 -0.000000309 0.000002177 9 7 0.000000059 0.000000958 0.000000475 10 6 0.000000057 0.000000133 -0.000000010 11 6 -0.000000088 0.000000091 -0.000000700 12 6 0.000000228 -0.000000507 0.000000567 13 6 -0.000000034 0.000000228 -0.000000115 14 6 0.000000084 0.000000323 -0.000001316 15 6 -0.000000064 -0.000000780 -0.000000723 16 6 0.000000122 -0.000000328 -0.000000440 17 6 0.000000012 0.000000954 0.000000035 18 6 0.000000198 -0.000000627 -0.000000477 19 6 0.000000024 -0.000000158 -0.000000377 20 6 0.000000051 0.000001148 -0.000000140 21 6 0.000000132 -0.000000554 0.000001615 22 6 -0.000000068 -0.000001117 -0.000000599 23 6 -0.000000079 0.000000524 -0.000000236 24 6 0.000000035 -0.000000201 -0.000000294 25 6 -0.000000071 -0.000000022 0.000002088 26 6 0.000000113 -0.000000781 -0.000000514 27 6 0.000000056 0.000000577 0.000000023 28 6 0.000000014 -0.000000220 -0.000000442 29 6 0.000000301 0.000000656 0.000000317 30 6 0.000000113 0.000000383 0.000000008 31 6 -0.000000518 0.000000457 0.000000563 32 1 -0.000000096 -0.000000358 -0.000001146 33 1 -0.000000002 -0.000000639 0.000000691 34 1 -0.000000037 -0.000001028 0.000000220 35 1 -0.000000158 0.000000993 -0.000001205 36 1 -0.000000018 0.000000589 -0.000001327 37 1 0.000000127 0.000000301 -0.000001889 38 1 0.000000051 0.000000747 0.000000757 39 1 -0.000000033 0.000001422 0.000000121 40 1 0.000000006 -0.000000583 -0.000000553 41 1 -0.000000072 0.000001697 -0.000000067 42 1 -0.000000026 -0.000001285 0.000001229 43 1 0.000000031 -0.000001770 -0.000000724 44 1 -0.000000005 0.000000630 0.000002483 45 1 0.000000018 -0.000001190 -0.000000596 46 1 -0.000000050 0.000000685 0.000000039 47 1 -0.000000055 -0.000000637 -0.000000272 48 1 -0.000000038 0.000001212 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002483 RMS 0.000000709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000075 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 6.64D-11 DEPred=-2.20D-11 R=-3.02D+00 Trust test=-3.02D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00253 0.00345 0.00473 0.00509 0.00600 Eigenvalues --- 0.00861 0.01109 0.01251 0.01534 0.01747 Eigenvalues --- 0.01777 0.01850 0.01968 0.01999 0.02103 Eigenvalues --- 0.02150 0.02165 0.02180 0.02182 0.02203 Eigenvalues --- 0.02213 0.02231 0.02241 0.02264 0.02276 Eigenvalues --- 0.02285 0.02301 0.02361 0.02457 0.02498 Eigenvalues --- 0.02531 0.03021 0.03386 0.03908 0.04801 Eigenvalues --- 0.04928 0.05190 0.05425 0.05604 0.05686 Eigenvalues --- 0.05767 0.06165 0.06490 0.07172 0.07969 Eigenvalues --- 0.08280 0.08304 0.09232 0.09694 0.12280 Eigenvalues --- 0.13495 0.14289 0.15275 0.15685 0.15741 Eigenvalues --- 0.15912 0.15971 0.15984 0.15993 0.16005 Eigenvalues --- 0.16024 0.16040 0.16129 0.16523 0.16959 Eigenvalues --- 0.17677 0.19244 0.21023 0.21682 0.21927 Eigenvalues --- 0.22476 0.22800 0.22886 0.23571 0.23809 Eigenvalues --- 0.24238 0.24310 0.24550 0.24889 0.25296 Eigenvalues --- 0.25645 0.25903 0.26480 0.27035 0.27197 Eigenvalues --- 0.28393 0.29176 0.29811 0.31377 0.31439 Eigenvalues --- 0.32478 0.33147 0.34007 0.34069 0.34413 Eigenvalues --- 0.34566 0.34626 0.34831 0.34856 0.35285 Eigenvalues --- 0.35422 0.35494 0.35532 0.35640 0.35651 Eigenvalues --- 0.35773 0.35899 0.36107 0.36347 0.36738 Eigenvalues --- 0.37533 0.38947 0.41775 0.42512 0.42733 Eigenvalues --- 0.43032 0.43987 0.44267 0.45963 0.46295 Eigenvalues --- 0.46806 0.47196 0.47526 0.47859 0.48453 Eigenvalues --- 0.48868 0.49613 0.49881 0.50943 0.51669 Eigenvalues --- 0.52963 0.53590 0.55221 0.56333 0.61200 Eigenvalues --- 0.63703 0.66687 1.28110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-8.89856249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52784980D-03 Quartic linear search produced a step of -0.88653. Iteration 1 RMS(Cart)= 0.00002729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 -0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 -0.00000 0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 -0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 -0.00000 0.00000 0.00000 2.18258 A39 2.08224 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-0.00000 1.92168 A58 2.11217 -0.00000 -0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 -0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 -0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 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D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.477468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749461 -1.719692 2.594774 2 9 0 -3.548515 -0.954846 1.778523 3 9 0 -6.994524 -0.945099 -1.383022 4 8 0 -0.814692 0.222594 -1.278018 5 7 0 -2.097961 2.014391 0.698583 6 7 0 1.549812 -1.063082 0.252820 7 7 0 -1.832687 2.723077 -0.422909 8 7 0 -3.638134 3.568459 0.633395 9 7 0 8.612154 1.019665 -1.665197 10 6 0 -1.509665 -0.228782 -0.144020 11 6 0 -0.881544 -1.592044 0.276937 12 6 0 -1.347346 0.810987 0.992401 13 6 0 -2.997373 -0.431839 -0.467395 14 6 0 -0.813230 -2.562902 -0.906225 15 6 0 0.483073 -1.423725 0.893572 16 6 0 -3.942583 -0.781212 0.494750 17 6 0 -3.470300 -0.266421 -1.769014 18 6 0 2.649743 -0.992346 1.080797 19 6 0 -5.287166 -0.959110 0.221167 20 6 0 -4.810809 -0.435691 -2.096718 21 6 0 -3.181663 2.524973 1.303411 22 6 0 2.404310 -1.311072 2.387673 23 6 0 -5.698471 -0.778925 -1.090294 24 6 0 3.943159 -0.575756 0.505416 25 6 0 -2.782852 3.642516 -0.414575 26 6 0 5.141588 -0.713994 1.215386 27 6 0 3.975159 -0.026213 -0.781525 28 6 0 6.343828 -0.303518 0.662311 29 6 0 5.172798 0.385653 -1.344629 30 6 0 6.363288 0.250373 -0.622613 31 6 0 7.607158 0.675808 -1.200149 32 1 0 -1.539510 -2.010864 1.044104 33 1 0 -0.290337 1.069784 1.080954 34 1 0 -1.705036 0.422723 1.945139 35 1 0 -0.146105 -2.170467 -1.674236 36 1 0 -1.805658 -2.709241 -1.339265 37 1 0 -0.434428 -3.531927 -0.572737 38 1 0 -0.993020 1.173789 -1.371696 39 1 0 -2.753555 -0.004782 -2.537703 40 1 0 -5.985373 -1.226441 1.003837 41 1 0 -5.166819 -0.304948 -3.111226 42 1 0 -3.589802 2.111651 2.214393 43 1 0 3.087513 -1.316023 3.223792 44 1 0 -2.853472 4.391712 -1.189557 45 1 0 5.144384 -1.157945 2.204989 46 1 0 3.046692 0.073375 -1.331455 47 1 0 7.268807 -0.414946 1.216590 48 1 0 5.191303 0.813138 -2.340761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441154 0.000000 3 F 8.740261 4.676584 0.000000 4 O 4.606253 4.266450 6.290060 0.000000 5 N 5.064259 3.476599 6.088349 2.960451 0.000000 6 N 2.560556 5.322821 8.700321 3.096337 4.793307 7 N 5.959202 4.617086 6.404833 2.831950 1.352904 8 N 7.145805 4.666866 5.975241 4.777043 2.188952 9 N 9.352721 12.792177 15.732397 9.468403 11.012879 10 C 3.850644 2.894866 5.668501 1.404521 2.467366 11 C 2.837048 3.126262 6.367301 2.390662 3.829337 12 C 3.656301 2.929386 6.373154 2.405146 1.448424 13 C 5.007416 2.370958 4.132677 2.418572 2.855256 14 C 3.925558 4.156381 6.407262 2.810199 5.017724 15 C 1.747183 4.154117 7.831118 3.018338 4.303533 16 C 5.225526 1.354072 3.587092 3.732832 3.355528 17 C 6.241877 3.614563 3.609674 2.744534 3.629663 18 C 2.536185 6.237518 9.954121 4.363759 5.632695 19 C 6.530954 2.334156 2.342795 4.862819 4.386418 20 C 7.387514 4.108576 2.353183 4.131896 4.601756 21 C 5.927776 3.531211 5.813452 4.191334 1.341984 22 C 1.717087 5.994505 10.133615 5.113843 5.846552 23 C 7.486026 3.589340 1.339051 4.988946 4.895546 24 C 3.984184 7.608528 11.105653 5.143457 6.575813 25 C 7.091311 5.150889 6.302562 4.039190 2.087820 26 C 4.712210 8.711660 12.413313 6.524686 7.753853 27 C 4.967132 8.001368 11.024523 4.821938 6.575529 28 C 6.085796 9.976403 13.509502 7.435461 8.754303 29 C 6.286278 9.360145 12.239938 5.990080 7.726024 30 C 6.763712 10.269462 13.432741 7.207893 8.743572 31 C 8.195601 11.661070 14.692511 8.434395 9.979295 32 H 2.780062 2.385508 6.064980 3.302415 4.078471 33 H 3.339761 3.898904 7.421391 2.560747 2.075089 34 H 3.322126 2.307352 6.397365 3.349851 2.059538 35 H 4.385167 4.997567 6.963273 2.516096 5.191633 36 H 4.794215 3.979454 5.480734 3.095387 5.152763 37 H 3.836523 4.676249 7.098105 3.839068 5.928342 38 H 5.209737 4.580995 6.364579 0.972290 2.492702 39 H 6.446267 4.490478 4.494808 2.323294 3.870454 40 H 6.937749 2.571416 2.606653 5.834596 5.070320 41 H 8.340402 5.191427 2.595570 4.751838 5.414044 42 H 5.801127 3.097595 5.820417 4.844245 2.129021 43 H 2.454608 6.801185 11.090887 6.153116 6.660140 44 H 8.040618 6.154532 6.757758 4.641767 3.128502 45 H 4.447791 8.705724 12.659866 7.039021 8.048884 46 H 4.889544 7.363828 10.092867 3.864636 5.861404 47 H 6.789965 10.845355 14.507986 8.483660 9.690529 48 H 7.106666 9.822357 12.349212 6.127817 7.988367 6 7 8 9 10 6 N 0.000000 7 N 5.121807 0.000000 8 N 6.964969 2.256122 0.000000 9 N 7.608765 10.655497 12.722006 0.000000 10 C 3.195926 2.982548 4.421967 10.311345 0.000000 11 C 2.488348 4.473782 5.861454 10.036095 1.558918 12 C 3.528830 2.427909 3.602810 10.310094 1.548845 13 C 4.646942 3.363327 4.198178 11.761068 1.535929 14 C 3.029326 5.405040 6.924168 10.111810 2.552273 15 C 1.295593 4.928674 6.478729 8.865632 2.544699 16 C 5.504942 4.192111 4.362516 12.865845 2.575324 17 C 5.470284 3.664816 4.528360 12.151152 2.546784 18 C 1.378549 6.013126 7.780649 6.865786 4.402713 19 C 6.837842 5.089868 4.836127 14.165629 3.864745 20 C 6.809659 4.652812 4.986171 13.508524 3.841014 21 C 6.030318 2.199809 1.321420 12.254498 3.531827 22 C 2.312847 6.490444 7.962313 7.771449 4.785397 23 C 7.377148 5.258679 5.110366 14.434661 4.329455 24 C 2.455484 6.715987 8.641001 5.390403 5.502314 25 C 6.431178 1.322215 1.354708 11.759659 4.084257 26 C 3.734869 7.945941 9.785787 4.831994 6.806070 27 C 2.833245 6.435704 8.537324 4.834921 5.525464 28 C 4.871058 8.785976 10.706661 3.509047 7.895132 29 C 4.216243 7.442442 9.574724 3.511966 6.817207 30 C 5.065678 8.563186 10.612054 2.595417 7.902028 31 C 6.467325 9.690515 11.755250 1.159536 9.222264 32 H 3.326910 4.964703 5.975094 10.935296 2.142042 33 H 2.936166 2.715479 4.201360 9.316556 2.161850 34 H 3.957979 3.303872 3.918315 10.946931 2.197092 35 H 2.795708 5.325143 7.103147 9.321165 2.823296 36 H 4.062481 5.509130 6.830730 11.069859 2.769278 37 H 3.273217 6.411134 7.882510 10.185829 3.500100 38 H 3.756147 2.001382 4.092855 9.610894 1.934248 39 H 5.236982 3.572334 4.858642 11.445091 2.706872 40 H 7.574281 5.905853 5.351433 15.008549 4.727035 41 H 7.550146 5.245228 5.600210 13.917820 4.710083 42 H 6.351561 3.227484 2.150391 12.850346 3.920040 43 H 3.354874 7.336288 8.706471 7.738173 5.801577 44 H 7.157104 2.100975 2.148626 11.960666 4.924219 45 H 4.091566 8.405219 10.096605 5.634337 7.117413 46 H 2.458071 5.626253 7.795072 5.655194 4.718230 47 H 5.835738 9.765876 11.626220 3.488178 8.885240 48 H 4.848435 7.527448 9.715779 3.493031 7.128411 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532027 3.908093 3.082934 0.000000 15 C 1.506901 2.890353 3.866468 2.493471 0.000000 16 C 3.174091 3.085127 1.393272 3.863936 4.489801 17 C 3.555959 3.645978 1.394717 3.616386 4.904883 18 C 3.670942 4.385949 5.882260 4.290348 2.217115 19 C 4.451205 4.387508 2.448527 4.884595 5.827835 20 C 4.733975 4.805459 2.437880 4.682194 6.159808 21 C 4.826388 2.529662 3.451442 6.031454 5.402821 22 C 3.915481 4.530435 6.172734 4.771730 2.436428 23 C 5.072797 5.079146 2.793636 5.204040 6.524030 24 C 4.935869 5.490871 7.009855 5.344598 3.583562 25 C 5.611932 3.472436 4.080341 6.529039 6.168007 26 C 6.158715 6.669450 8.315891 6.586316 4.723245 27 C 5.211500 5.672459 6.991382 5.420241 4.117482 28 C 7.349477 7.778512 9.410140 7.667372 5.971331 29 C 6.572352 6.939373 8.257695 6.687205 5.502447 30 C 7.529361 7.897876 9.386772 7.713454 6.299076 31 C 8.909713 9.220016 10.687371 9.026548 7.716495 32 H 1.094018 2.828859 2.627416 2.153140 2.111452 33 H 2.842761 1.091827 3.461257 4.173572 2.617415 34 H 2.742321 1.089220 2.867182 4.223690 3.050079 35 H 2.163913 4.176482 3.550919 1.090368 2.747204 36 H 2.171226 4.247202 2.714204 1.092635 3.446215 37 H 2.164487 4.705739 4.023721 1.092572 2.726973 38 H 3.221839 2.417876 2.722725 3.769860 3.749316 39 H 3.734437 3.886455 2.127910 3.601466 4.925729 40 H 5.168281 5.065821 3.424042 5.673229 6.472393 41 H 5.612472 5.716068 3.422344 5.377185 7.015080 42 H 4.980538 2.865938 3.743301 6.268896 5.552635 43 H 4.951117 5.401042 7.171644 5.816145 3.496374 44 H 6.468728 4.455440 4.879434 7.253242 7.020774 45 H 6.341738 6.891272 8.599830 6.866347 4.849565 46 H 4.559779 5.025132 6.126383 4.693589 3.710014 47 H 8.288349 8.705818 10.403391 8.627826 6.867908 48 H 7.036811 7.339204 8.491990 7.036332 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621691 6.789942 0.000000 19 C 1.383619 2.782380 7.983395 0.000000 20 C 2.754798 1.390326 8.128118 2.423525 0.000000 21 C 3.487662 4.161128 6.813691 4.212271 4.793800 22 C 6.644318 7.271890 1.367388 7.998527 8.540140 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888426 7.760677 1.475648 9.242655 9.133602 25 C 4.662748 4.193672 7.295970 5.277378 4.855305 26 C 9.112957 9.125326 2.510953 10.478906 10.492745 27 C 8.055405 7.514499 2.481610 9.363032 8.893292 28 C 10.298860 10.110876 3.780989 11.657806 11.491546 29 C 9.372036 8.678044 3.761300 10.661658 10.045529 30 C 10.417468 9.913666 4.270407 11.743420 11.291772 31 C 11.764017 11.132002 5.706261 13.075041 12.499807 32 H 2.754740 3.832058 4.311445 3.978485 4.800764 33 H 4.136268 4.474363 3.591163 5.461130 5.727016 34 H 2.925697 4.169653 4.659787 4.208705 5.169072 35 H 4.587786 3.832055 4.098163 5.611635 4.994738 36 H 3.412823 2.987153 5.353038 4.197476 3.843657 37 H 4.584006 4.616397 4.323858 5.549661 5.573321 38 H 4.000696 2.892919 4.896589 5.052342 4.206137 39 H 3.348493 1.083080 6.577572 3.865397 2.147660 40 H 2.151835 3.864704 8.638632 1.082374 3.408568 41 H 3.837792 2.163607 8.896303 3.398124 1.083080 42 H 3.383827 4.640802 7.060578 4.035291 5.154172 43 H 7.560155 8.308711 2.211072 8.903842 9.563802 44 H 5.548170 4.734391 8.026703 6.045189 5.287526 45 H 9.254178 9.528919 2.741253 10.620374 10.868864 46 H 7.274291 6.540498 2.666888 8.539898 7.911075 47 H 11.240572 11.147390 4.656993 12.607119 12.525796 48 H 9.695873 8.747326 4.628862 10.931727 10.082727 21 22 23 24 25 21 C 0.000000 22 C 6.862504 0.000000 23 C 4.793734 8.833713 0.000000 24 C 7.811172 2.540008 9.774897 0.000000 25 C 2.087925 7.700473 5.339155 7.992461 0.000000 26 C 8.931694 3.037013 11.082746 1.399785 9.188727 27 C 7.878808 3.763276 9.707782 1.399728 7.698373 28 C 9.957226 4.417221 12.178448 2.421144 10.001358 29 C 9.021409 4.947068 10.936426 2.420534 8.646648 30 C 9.999474 5.212815 12.114628 2.794989 9.757141 31 C 11.228797 6.624937 13.385368 4.230869 10.833780 32 H 4.830913 4.224760 4.834282 5.692924 5.969451 33 H 3.244507 3.825848 6.113914 4.578377 3.881777 34 H 2.647961 4.482032 5.158035 5.913703 4.134853 35 H 6.334679 4.872605 5.753794 4.900619 6.506147 36 H 6.022800 5.793856 4.352252 6.403398 6.492671 37 H 6.910374 4.664188 5.962972 5.391162 7.550678 38 H 3.711072 5.643513 5.102308 5.563302 3.195965 39 H 4.619210 7.250468 3.371472 7.377843 4.220346 40 H 4.692935 8.503467 2.160548 9.962308 5.997899 41 H 5.606988 9.411279 2.142773 9.805363 5.342069 42 H 1.080417 6.904668 4.870613 8.178525 3.147411 43 H 7.598926 1.079762 9.802720 2.944435 8.502118 44 H 3.131663 8.541814 5.902488 8.587367 1.080221 45 H 9.148759 2.750423 11.338873 2.161119 9.630557 46 H 7.193418 4.020107 8.789906 2.144556 6.896595 47 H 10.856472 5.083090 13.175906 3.404638 10.961731 48 H 9.290691 5.885379 11.076350 3.404059 8.677714 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807957 6.138675 8.075135 7.516942 8.387214 33 H 5.718894 4.781684 6.787737 6.016422 6.916958 34 H 6.978605 6.316713 8.182743 7.624208 8.468820 35 H 6.199268 4.730705 7.145920 5.910424 7.024142 36 H 7.666255 6.397465 8.729715 7.633953 8.718061 37 H 6.498467 5.637205 7.608726 6.883620 7.779282 38 H 6.920270 5.145009 7.755576 6.216044 7.451785 39 H 8.770515 6.954151 9.648404 8.025144 9.319308 40 H 11.140764 10.190205 12.368413 11.516029 12.542558 41 H 11.187052 9.438271 12.113405 10.512158 11.808681 42 H 9.231439 8.412766 10.340165 9.613993 10.515558 43 H 2.935193 4.300476 4.264967 5.302319 5.289531 44 H 9.786366 8.143388 10.491183 8.971820 10.120315 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229768 3.324481 0.000000 34 H 9.832286 2.600309 1.779572 0.000000 35 H 8.272794 3.058827 4.255714 4.717497 0.000000 36 H 10.003950 2.497802 4.736526 4.539453 1.776682 37 H 9.097570 2.479720 4.891952 4.857303 1.774825 38 H 8.616291 4.034446 2.553443 3.474545 3.463068 39 H 10.468840 4.281076 4.507417 4.623638 3.497794 40 H 13.900828 4.514714 6.141012 4.682636 6.493098 41 H 12.953323 5.773585 6.576042 6.170921 5.545509 42 H 11.793755 4.750622 3.640967 2.545058 6.731792 43 H 6.630674 5.161703 4.657649 5.256112 5.931024 44 H 11.101028 6.907150 4.770753 5.186337 7.115261 45 H 4.585071 6.837365 5.980170 7.034245 6.637986 46 H 4.601957 5.569612 4.236545 5.782477 3.917433 47 H 2.672986 8.953387 7.704770 9.042253 8.149825 48 H 2.675109 8.045877 6.467023 8.129014 6.150941 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967285 4.805634 0.000000 39 H 3.106262 4.656199 2.418281 0.000000 40 H 5.015860 6.214004 6.027259 4.947688 0.000000 41 H 4.496429 6.265209 4.757439 2.498574 4.295687 42 H 6.249213 7.040913 4.525804 5.268873 4.283348 43 H 6.834154 5.632755 6.630869 8.308565 9.340957 44 H 7.179406 8.307605 3.721490 4.599635 6.795840 45 H 7.954328 6.668935 7.476456 9.284415 11.194595 46 H 5.593596 5.068733 4.187100 5.924864 9.419200 47 H 9.702685 8.500417 8.802335 10.710308 13.280703 48 H 7.897317 7.324913 6.270169 7.989277 11.843324 41 42 43 44 45 41 H 0.000000 42 H 6.057157 0.000000 43 H 10.454124 7.573267 0.000000 44 H 5.577007 4.162660 9.346186 0.000000 45 H 11.632311 9.326112 2.300798 10.309575 0.000000 46 H 8.412638 7.795555 4.762601 7.313010 4.292190 47 H 13.167645 11.193243 4.724830 11.460979 2.458079 48 H 10.446743 9.977143 6.318506 8.879745 4.954918 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832792 0.0629478 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0768635015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0346800226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3414 3123. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2338 1724. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 -0.000001571 -0.000000793 2 9 0.000000126 -0.000001092 -0.000000358 3 9 -0.000000082 0.000000727 -0.000000393 4 8 0.000000279 0.000000757 0.000000403 5 7 -0.000000408 -0.000000165 0.000001040 6 7 -0.000000468 -0.000000233 -0.000000521 7 7 0.000000588 0.000000567 0.000001401 8 7 0.000000400 -0.000000690 0.000002520 9 7 -0.000000332 0.000000832 0.000000653 10 6 -0.000000437 0.000000087 -0.000000156 11 6 0.000000226 -0.000000194 -0.000000880 12 6 0.000000170 -0.000000748 0.000000272 13 6 -0.000000056 0.000000259 -0.000000081 14 6 -0.000000070 0.000000617 -0.000001324 15 6 0.000000371 -0.000000005 -0.000000928 16 6 0.000000066 -0.000000128 -0.000000451 17 6 0.000000080 0.000000860 0.000000026 18 6 -0.000000132 -0.000000780 -0.000000760 19 6 -0.000000113 -0.000000141 -0.000000472 20 6 -0.000000090 0.000001097 -0.000000124 21 6 -0.000000421 -0.000000544 0.000001494 22 6 -0.000000157 -0.000001272 -0.000000475 23 6 0.000000130 0.000000617 -0.000000256 24 6 0.000000260 -0.000000413 -0.000000296 25 6 -0.000000241 -0.000000312 0.000001899 26 6 0.000000124 -0.000000597 -0.000000482 27 6 0.000000043 0.000000494 -0.000000080 28 6 -0.000000169 -0.000000354 -0.000000314 29 6 0.000000092 0.000000719 0.000000208 30 6 -0.000000192 0.000000263 0.000000260 31 6 0.000000408 0.000000786 0.000000134 32 1 0.000000017 -0.000000756 -0.000000825 33 1 0.000000208 -0.000000595 0.000000702 34 1 -0.000000044 -0.000001054 0.000000317 35 1 0.000000118 0.000000746 -0.000001023 36 1 0.000000000 0.000000841 -0.000001513 37 1 -0.000000157 0.000000307 -0.000001891 38 1 -0.000000156 0.000000744 0.000000780 39 1 -0.000000145 0.000001357 0.000000074 40 1 0.000000032 -0.000000549 -0.000000543 41 1 -0.000000026 0.000001690 -0.000000027 42 1 0.000000065 -0.000001188 0.000001182 43 1 0.000000108 -0.000001725 -0.000000584 44 1 -0.000000014 0.000000619 0.000002517 45 1 0.000000027 -0.000001207 -0.000000542 46 1 -0.000000083 0.000000687 -0.000000012 47 1 0.000000006 -0.000000626 -0.000000221 48 1 -0.000000031 0.000001267 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002520 RMS 0.000000719 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 0.000000112 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 200 216 DE= 2.27D-12 DEPred=-9.48D-12 R=-2.40D-01 Trust test=-2.40D-01 RLast= 2.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00269 0.00361 0.00480 0.00492 0.00595 Eigenvalues --- 0.00612 0.01110 0.01240 0.01531 0.01687 Eigenvalues --- 0.01776 0.01843 0.01969 0.02000 0.02104 Eigenvalues --- 0.02150 0.02166 0.02179 0.02183 0.02198 Eigenvalues --- 0.02214 0.02227 0.02239 0.02249 0.02276 Eigenvalues --- 0.02284 0.02291 0.02365 0.02444 0.02495 Eigenvalues --- 0.02527 0.03017 0.03414 0.03897 0.04816 Eigenvalues --- 0.04934 0.05140 0.05429 0.05604 0.05686 Eigenvalues --- 0.05778 0.06187 0.06494 0.07001 0.08025 Eigenvalues --- 0.08285 0.08380 0.09239 0.09790 0.12314 Eigenvalues --- 0.13483 0.14288 0.15276 0.15684 0.15725 Eigenvalues --- 0.15911 0.15971 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16043 0.16126 0.16531 0.16911 Eigenvalues --- 0.17642 0.19242 0.20938 0.21678 0.21925 Eigenvalues --- 0.22475 0.22801 0.22883 0.23559 0.23808 Eigenvalues --- 0.24226 0.24277 0.24550 0.24886 0.25293 Eigenvalues --- 0.25638 0.25901 0.26492 0.27041 0.27202 Eigenvalues --- 0.28386 0.29160 0.29801 0.31400 0.31457 Eigenvalues --- 0.32475 0.33145 0.34008 0.34103 0.34433 Eigenvalues --- 0.34569 0.34646 0.34833 0.34858 0.35289 Eigenvalues --- 0.35418 0.35494 0.35531 0.35643 0.35655 Eigenvalues --- 0.35771 0.35926 0.36140 0.36353 0.36788 Eigenvalues --- 0.37466 0.38954 0.41789 0.42537 0.42838 Eigenvalues --- 0.43031 0.43969 0.44269 0.45980 0.46292 Eigenvalues --- 0.46806 0.47187 0.47530 0.47859 0.48431 Eigenvalues --- 0.48873 0.49604 0.49903 0.50906 0.51668 Eigenvalues --- 0.53038 0.53586 0.55235 0.56333 0.61199 Eigenvalues --- 0.63804 0.67499 1.28272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.55733853D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69110727D-03 Quartic linear search produced a step of -0.47926. Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 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1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90990 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 -0.00000 0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 0.00000 1.85648 A18 1.92456 0.00000 -0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.051157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719688 2.594771 2 9 0 -3.548508 -0.954853 1.778522 3 9 0 -6.994527 -0.945082 -1.383013 4 8 0 -0.814690 0.222599 -1.278018 5 7 0 -2.097961 2.014386 0.698590 6 7 0 1.549814 -1.063088 0.252815 7 7 0 -1.832690 2.723077 -0.422901 8 7 0 -3.638146 3.568441 0.633402 9 7 0 8.612157 1.019666 -1.665193 10 6 0 -1.509664 -0.228781 -0.144022 11 6 0 -0.881542 -1.592045 0.276929 12 6 0 -1.347342 0.810984 0.992402 13 6 0 -2.997372 -0.431836 -0.467395 14 6 0 -0.813226 -2.562897 -0.906238 15 6 0 0.483073 -1.423727 0.893567 16 6 0 -3.942580 -0.781211 0.494751 17 6 0 -3.470302 -0.266412 -1.769012 18 6 0 2.649743 -0.992349 1.080794 19 6 0 -5.287165 -0.959104 0.221171 20 6 0 -4.810812 -0.435676 -2.096713 21 6 0 -3.181668 2.524958 1.303417 22 6 0 2.404307 -1.311068 2.387672 23 6 0 -5.698472 -0.778913 -1.090287 24 6 0 3.943161 -0.575761 0.505414 25 6 0 -2.782865 3.642506 -0.414568 26 6 0 5.141585 -0.713966 1.215398 27 6 0 3.975167 -0.026250 -0.781541 28 6 0 6.343825 -0.303490 0.662325 29 6 0 5.172806 0.385616 -1.344644 30 6 0 6.363291 0.250369 -0.622613 31 6 0 7.607161 0.675807 -1.200147 32 1 0 -1.539509 -2.010869 1.044094 33 1 0 -0.290333 1.069782 1.080953 34 1 0 -1.705030 0.422717 1.945140 35 1 0 -0.146072 -2.170474 -1.674231 36 1 0 -1.805647 -2.709206 -1.339302 37 1 0 -0.434458 -3.531933 -0.572747 38 1 0 -0.993023 1.173793 -1.371693 39 1 0 -2.753559 -0.004771 -2.537702 40 1 0 -5.985370 -1.226437 1.003843 41 1 0 -5.166825 -0.304929 -3.111219 42 1 0 -3.589805 2.111631 2.214398 43 1 0 3.087507 -1.316015 3.223793 44 1 0 -2.853490 4.391703 -1.189548 45 1 0 5.144377 -1.157890 2.205014 46 1 0 3.046704 0.073314 -1.331482 47 1 0 7.268799 -0.414891 1.216616 48 1 0 5.191316 0.813077 -2.340786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606249 4.266449 6.290062 0.000000 5 N 5.064248 3.476596 6.088340 2.960450 0.000000 6 N 2.560556 5.322818 8.700323 3.096340 4.793311 7 N 5.959193 4.617083 6.404823 2.831950 1.352905 8 N 7.145792 4.666854 5.975208 4.777038 2.188951 9 N 9.352721 12.792173 15.732401 9.468404 11.012882 10 C 3.850638 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126260 6.367303 2.390661 3.829336 12 C 3.656290 2.929385 6.373151 2.405145 1.448424 13 C 5.007410 2.370958 4.132677 2.418573 2.855252 14 C 3.925563 4.156381 6.407270 2.810197 5.017722 15 C 1.747183 4.154111 7.831119 3.018337 4.303531 16 C 5.225518 1.354072 3.587092 3.732832 3.355523 17 C 6.241873 3.614563 3.609674 2.744536 3.629658 18 C 2.536185 6.237512 9.954121 4.363759 5.632694 19 C 6.530947 2.334156 2.342795 4.862820 4.386410 20 C 7.387510 4.108576 2.353183 4.131898 4.601748 21 C 5.927762 3.531201 5.813430 4.191330 1.341984 22 C 1.717087 5.994494 10.133611 5.113839 5.846542 23 C 7.486021 3.589340 1.339051 4.988947 4.895537 24 C 3.984185 7.608524 11.105655 5.143458 6.575815 25 C 7.091301 5.150880 6.302535 4.039186 2.087819 26 C 4.712210 8.711650 12.413314 6.524683 7.753839 27 C 4.967134 8.001370 11.024527 4.821945 6.575551 28 C 6.085796 9.976393 13.509503 7.435458 8.754291 29 C 6.286280 9.360147 12.239944 5.990086 7.726044 30 C 6.763713 10.269458 13.432744 7.207894 8.743576 31 C 8.195602 11.661067 14.692515 8.434396 9.979298 32 H 2.780063 2.385505 6.064979 3.302415 4.078471 33 H 3.339753 3.898904 7.421389 2.560745 2.075090 34 H 3.322112 2.307352 6.397363 3.349850 2.059537 35 H 4.385152 4.997580 6.963312 2.516114 5.191647 36 H 4.794230 3.979466 5.480740 3.095357 5.152745 37 H 3.836543 4.676229 7.098087 3.839075 5.928339 38 H 5.209732 4.580993 6.364575 0.972290 2.492701 39 H 6.446266 4.490478 4.494808 2.323298 3.870451 40 H 6.937741 2.571416 2.606653 5.834597 5.070312 41 H 8.340399 5.191427 2.595570 4.751841 5.414036 42 H 5.801111 3.097582 5.820394 4.844241 2.129021 43 H 2.454607 6.801173 11.090882 6.153111 6.660128 44 H 8.040609 6.154523 6.757728 4.641763 3.128502 45 H 4.447791 8.705710 12.659866 7.039016 8.048858 46 H 4.889546 7.363836 10.092874 3.864649 5.861445 47 H 6.789965 10.845342 14.507986 8.483655 9.690508 48 H 7.106668 9.822363 12.349219 6.127826 7.988399 6 7 8 9 10 6 N 0.000000 7 N 5.121813 0.000000 8 N 6.964972 2.256122 0.000000 9 N 7.608765 10.655503 12.722017 0.000000 10 C 3.195928 2.982547 4.421959 10.311345 0.000000 11 C 2.488347 4.473781 5.861446 10.036095 1.558917 12 C 3.528831 2.427909 3.602809 10.310092 1.548844 13 C 4.646944 3.363322 4.198162 11.761069 1.535929 14 C 3.029322 5.405038 6.924158 10.111806 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504941 4.192106 4.362497 12.865844 2.575323 17 C 5.470287 3.664810 4.528341 12.151156 2.546785 18 C 1.378549 6.013127 7.780651 6.865787 4.402713 19 C 6.837843 5.089860 4.836100 14.165629 3.864744 20 C 6.809662 4.652804 4.986145 13.508529 3.841014 21 C 6.030320 2.199810 1.321419 12.254504 3.531821 22 C 2.312847 6.490438 7.962305 7.771450 4.785392 23 C 7.377150 5.258670 5.110337 14.434664 4.329455 24 C 2.455485 6.715993 8.641008 5.390403 5.502314 25 C 6.431184 1.322215 1.354708 11.759672 4.084251 26 C 3.734872 7.945930 9.785776 4.831993 6.806066 27 C 2.833243 6.435731 8.537354 4.834920 5.525470 28 C 4.871060 8.785967 10.706653 3.509047 7.895129 29 C 4.216242 7.442467 9.574754 3.511966 6.817213 30 C 5.065679 8.563193 10.612065 2.595417 7.902029 31 C 6.467326 9.690522 11.755261 1.159536 9.222265 32 H 3.326909 4.964703 5.975086 10.935296 2.142043 33 H 2.936169 2.715479 4.201363 9.316553 2.161850 34 H 3.957978 3.303872 3.918313 10.946927 2.197092 35 H 2.795683 5.325162 7.103161 9.321140 2.823312 36 H 4.062470 5.509103 6.830701 11.069839 2.769262 37 H 3.273238 6.411136 7.882496 10.185860 3.500098 38 H 3.756153 2.001382 4.092850 9.610899 1.934247 39 H 5.236988 3.572329 4.858626 11.445097 2.706873 40 H 7.574280 5.905845 5.351406 15.008549 4.727034 41 H 7.550150 5.245219 5.600183 13.917826 4.710083 42 H 6.351561 3.227485 2.150390 12.850350 3.920033 43 H 3.354874 7.336279 8.706460 7.738175 5.801572 44 H 7.157112 2.100975 2.148626 11.960683 4.924213 45 H 4.091571 8.405195 10.096578 5.634337 7.117407 46 H 2.458066 5.626300 7.795121 5.655193 4.718243 47 H 5.835740 9.765858 11.626200 3.488178 8.885234 48 H 4.848433 7.527487 9.715824 3.493030 7.128420 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174090 3.085125 1.393272 3.863939 4.489798 17 C 3.555960 3.645977 1.394717 3.616389 4.904883 18 C 3.670942 4.385946 5.882260 4.290347 2.217115 19 C 4.451206 4.387506 2.448527 4.884601 5.827833 20 C 4.733976 4.805457 2.437880 4.682199 6.159809 21 C 4.826382 2.529662 3.451430 6.031447 5.402816 22 C 3.915480 4.530425 6.172729 4.771733 2.436427 23 C 5.072798 5.079144 2.793636 5.204046 6.524030 24 C 4.935869 5.490870 7.009856 5.344595 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168005 26 C 6.158718 6.669436 8.315889 6.586324 4.723247 27 C 5.211497 5.672473 6.991387 5.420225 4.117481 28 C 7.349478 7.778499 9.410138 7.667378 5.971333 29 C 6.572350 6.939385 8.257700 6.687190 5.502446 30 C 7.529361 7.897875 9.386773 7.713450 6.299076 31 C 8.909713 9.220015 10.687372 9.026544 7.716496 32 H 1.094018 2.828861 2.627415 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173571 2.617414 34 H 2.742321 1.089220 2.867182 4.223690 3.050075 35 H 2.163913 4.176490 3.550947 1.090368 2.747188 36 H 2.171226 4.247191 2.714193 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726990 38 H 3.221839 2.417875 2.722722 3.769858 3.749317 39 H 3.734439 3.886456 2.127910 3.601468 4.925732 40 H 5.168281 5.065818 3.424042 5.673235 6.472391 41 H 5.612474 5.716066 3.422344 5.377191 7.015082 42 H 4.980530 2.865937 3.743289 6.268888 5.552629 43 H 4.951116 5.401030 7.171638 5.816149 3.496374 44 H 6.468723 4.455439 4.879420 7.253234 7.020773 45 H 6.341743 6.891249 8.599826 6.866366 4.849569 46 H 4.559773 5.025161 6.126392 4.693560 3.710011 47 H 8.288352 8.705799 10.403387 8.627838 6.867910 48 H 7.036807 7.339224 8.491997 7.036310 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621688 6.789944 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487646 4.161115 6.813690 4.212251 4.793782 22 C 6.644311 7.271888 1.367388 7.998521 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888424 7.760679 1.475648 9.242655 9.133605 25 C 4.662732 4.193654 7.295973 5.277357 4.855282 26 C 9.112952 9.125327 2.510954 10.478902 10.492747 27 C 8.055409 7.514505 2.481610 9.363036 8.893298 28 C 10.298855 10.110878 3.780989 11.657803 11.491549 29 C 9.372040 8.678050 3.761301 10.661662 10.045535 30 C 10.417468 9.913670 4.270407 11.743420 11.291777 31 C 11.764017 11.132006 5.706262 13.075041 12.499811 32 H 2.754740 3.832057 4.311445 3.978485 4.800763 33 H 4.136268 4.474362 3.591161 5.461129 5.727015 34 H 2.925697 4.169654 4.659781 4.208704 5.169072 35 H 4.587810 3.832093 4.098137 5.611666 4.994778 36 H 3.412829 2.987134 5.353034 4.197487 3.843647 37 H 4.583988 4.616387 4.323885 5.549642 5.573308 38 H 4.000693 2.892917 4.896592 5.052338 4.206134 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638628 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383809 4.640789 7.060575 4.035269 5.154155 43 H 7.560146 8.308708 2.211073 8.903834 9.563798 44 H 5.548155 4.734372 8.026709 6.045167 5.287500 45 H 9.254171 9.528920 2.741254 10.620368 10.868866 46 H 7.274300 6.540506 2.666888 8.539906 7.911082 47 H 11.240565 11.147391 4.656993 12.607114 12.525798 48 H 9.695880 8.747334 4.628862 10.931734 10.082734 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793713 8.833709 0.000000 24 C 7.811176 2.540009 9.774898 0.000000 25 C 2.087925 7.700467 5.339130 7.992470 0.000000 26 C 8.931681 3.037012 11.082745 1.399785 9.188718 27 C 7.878833 3.763279 9.707787 1.399728 7.698405 28 C 9.957215 4.417220 12.178448 2.421144 10.001352 29 C 9.021433 4.947070 10.936431 2.420534 8.646680 30 C 9.999480 5.212816 12.114631 2.794989 9.757153 31 C 11.228803 6.624938 13.385371 4.230869 10.833793 32 H 4.830907 4.224761 4.834282 5.692924 5.969446 33 H 3.244510 3.825839 6.113912 4.578377 3.881779 34 H 2.647959 4.482019 5.158034 5.913699 4.134851 35 H 6.334691 4.872583 5.753832 4.900591 6.506163 36 H 6.022779 5.793862 4.352255 6.403387 6.492637 37 H 6.910361 4.664216 5.962954 5.391191 7.550670 38 H 3.711069 5.643510 5.102304 5.563307 3.195961 39 H 4.619199 7.250469 3.371472 7.377848 4.220330 40 H 4.692915 8.503459 2.160548 9.962306 5.997878 41 H 5.606970 9.411278 2.142773 9.805367 5.342044 42 H 1.080417 6.904655 4.870592 8.178526 3.147410 43 H 7.598913 1.079762 9.802714 2.944436 8.502110 44 H 3.131663 8.541810 5.902461 8.587378 1.080221 45 H 9.148731 2.750420 11.338872 2.161119 9.630534 46 H 7.193461 4.020111 8.789914 2.144556 6.896647 47 H 10.856451 5.083089 13.175904 3.404638 10.961715 48 H 9.290728 5.885382 11.076357 3.404059 8.677762 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718878 4.781701 6.787723 6.016436 6.916957 34 H 6.978589 6.316724 8.182729 7.624217 8.468817 35 H 6.199249 4.730667 7.145900 5.910389 7.024115 36 H 7.666258 6.397434 8.729712 7.633922 8.718044 37 H 6.498512 5.637216 7.608769 6.883635 7.779312 38 H 6.920266 5.145026 7.755574 6.216060 7.451791 39 H 8.770520 6.954158 9.648409 8.025151 9.319314 40 H 11.140759 10.190208 12.368408 11.516032 12.542557 41 H 11.187057 9.438277 12.113409 10.512165 11.808687 42 H 9.231423 8.412787 10.340152 9.614014 10.515562 43 H 2.935191 4.300481 4.264966 5.302324 5.289533 44 H 9.786360 8.143423 10.491180 8.971857 10.120332 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229766 3.324486 0.000000 34 H 9.832283 2.600312 1.779572 0.000000 35 H 8.272768 3.058828 4.255715 4.717503 0.000000 36 H 10.003931 2.497816 4.736514 4.539453 1.776682 37 H 9.097601 2.479708 4.891961 4.857301 1.774825 38 H 8.616297 4.034446 2.553442 3.474544 3.463088 39 H 10.468847 4.281076 4.507418 4.623639 3.497833 40 H 13.900827 4.514713 6.141011 4.682634 6.493125 41 H 12.953330 5.773585 6.576040 6.170921 5.545552 42 H 11.793759 4.750614 3.640969 2.545055 6.731801 43 H 6.630676 5.161704 4.657638 5.256097 5.931001 44 H 11.101046 6.907144 4.770756 5.186336 7.115279 45 H 4.585070 6.837371 5.980143 7.034219 6.637976 46 H 4.601957 5.569608 4.236581 5.782501 3.917382 47 H 2.672986 8.953390 7.704748 9.042231 8.149809 48 H 2.675109 8.045874 6.467046 8.129030 6.150901 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967253 4.805640 0.000000 39 H 3.106231 4.656195 2.418280 0.000000 40 H 5.015876 6.213982 6.027256 4.947688 0.000000 41 H 4.496416 6.265197 4.757436 2.498573 4.295687 42 H 6.249198 7.040896 4.525800 5.268863 4.283325 43 H 6.834163 5.632783 6.630864 8.308564 9.340948 44 H 7.179367 8.307598 3.721486 4.599619 6.795818 45 H 7.954345 6.668991 7.476447 9.284419 11.194587 46 H 5.593549 5.068725 4.187131 5.924873 9.419207 47 H 9.702690 8.500467 8.802327 10.710312 13.280696 48 H 7.897275 7.324917 6.270192 7.989286 11.843330 41 42 43 44 45 41 H 0.000000 42 H 6.057140 0.000000 43 H 10.454122 7.573251 0.000000 44 H 5.576979 4.162660 9.346180 0.000000 45 H 11.632316 9.326081 2.300789 10.309555 0.000000 46 H 8.412645 7.795592 4.762608 7.313065 4.292191 47 H 13.167650 11.193220 4.724827 11.460965 2.458078 48 H 10.446750 9.977176 6.318511 8.879799 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832803 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778558305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356722975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3154 2855. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 813 241. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 -0.000001426 -0.000000883 2 9 0.000000004 -0.000000995 -0.000000398 3 9 -0.000000014 0.000000724 -0.000000365 4 8 -0.000000014 0.000000666 0.000000163 5 7 0.000000152 -0.000000344 0.000001181 6 7 0.000000076 -0.000000055 -0.000000568 7 7 -0.000000209 0.000000178 0.000001552 8 7 -0.000000001 -0.000000292 0.000002013 9 7 0.000000004 0.000000909 0.000000489 10 6 0.000000004 0.000000021 -0.000000036 11 6 0.000000028 -0.000000235 -0.000000840 12 6 -0.000000032 -0.000000521 0.000000521 13 6 0.000000008 0.000000251 -0.000000214 14 6 -0.000000018 0.000000504 -0.000001338 15 6 -0.000000026 -0.000000507 -0.000000697 16 6 -0.000000023 -0.000000292 -0.000000277 17 6 -0.000000022 0.000000962 -0.000000042 18 6 0.000000004 -0.000000625 -0.000000484 19 6 0.000000000 -0.000000125 -0.000000383 20 6 -0.000000035 0.000001106 -0.000000112 21 6 0.000000000 -0.000000797 0.000001464 22 6 0.000000067 -0.000001337 -0.000000750 23 6 0.000000008 0.000000589 -0.000000356 24 6 -0.000000029 -0.000000286 -0.000000305 25 6 0.000000087 0.000000266 0.000002108 26 6 -0.000000016 -0.000000712 -0.000000387 27 6 -0.000000033 0.000000441 0.000000008 28 6 0.000000016 -0.000000431 -0.000000186 29 6 -0.000000067 0.000000803 0.000000237 30 6 0.000000046 0.000000370 0.000000092 31 6 -0.000000053 0.000000644 0.000000348 32 1 0.000000045 -0.000000661 -0.000000992 33 1 0.000000006 -0.000000604 0.000000652 34 1 0.000000031 -0.000001096 0.000000332 35 1 0.000000006 0.000000891 -0.000001117 36 1 -0.000000011 0.000000742 -0.000001409 37 1 -0.000000021 0.000000304 -0.000001867 38 1 -0.000000036 0.000000752 0.000000676 39 1 -0.000000018 0.000001361 0.000000088 40 1 0.000000007 -0.000000564 -0.000000534 41 1 -0.000000031 0.000001668 -0.000000039 42 1 0.000000029 -0.000001212 0.000001289 43 1 0.000000041 -0.000001777 -0.000000716 44 1 -0.000000024 0.000000647 0.000002503 45 1 0.000000036 -0.000001276 -0.000000678 46 1 -0.000000010 0.000000768 0.000000085 47 1 0.000000031 -0.000000733 -0.000000274 48 1 -0.000000046 0.000001331 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002503 RMS 0.000000704 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 0.000000085 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -6.37D-11 DEPred=-4.05D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00269 0.00361 0.00480 0.00492 0.00595 Eigenvalues --- 0.00612 0.01110 0.01240 0.01531 0.01687 Eigenvalues --- 0.01776 0.01843 0.01969 0.02000 0.02104 Eigenvalues --- 0.02150 0.02166 0.02179 0.02183 0.02198 Eigenvalues --- 0.02214 0.02227 0.02239 0.02249 0.02276 Eigenvalues --- 0.02284 0.02291 0.02365 0.02444 0.02495 Eigenvalues --- 0.02527 0.03017 0.03414 0.03897 0.04816 Eigenvalues --- 0.04934 0.05140 0.05429 0.05604 0.05686 Eigenvalues --- 0.05778 0.06187 0.06494 0.07001 0.08025 Eigenvalues --- 0.08285 0.08380 0.09239 0.09790 0.12314 Eigenvalues --- 0.13483 0.14288 0.15276 0.15684 0.15725 Eigenvalues --- 0.15911 0.15971 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16043 0.16126 0.16531 0.16911 Eigenvalues --- 0.17642 0.19242 0.20938 0.21678 0.21925 Eigenvalues --- 0.22475 0.22801 0.22883 0.23559 0.23808 Eigenvalues --- 0.24226 0.24277 0.24550 0.24886 0.25293 Eigenvalues --- 0.25638 0.25901 0.26492 0.27041 0.27202 Eigenvalues --- 0.28386 0.29160 0.29801 0.31400 0.31457 Eigenvalues --- 0.32475 0.33145 0.34008 0.34103 0.34433 Eigenvalues --- 0.34569 0.34646 0.34833 0.34858 0.35289 Eigenvalues --- 0.35418 0.35494 0.35531 0.35643 0.35655 Eigenvalues --- 0.35771 0.35926 0.36140 0.36353 0.36788 Eigenvalues --- 0.37466 0.38954 0.41789 0.42537 0.42838 Eigenvalues --- 0.43031 0.43969 0.44269 0.45980 0.46292 Eigenvalues --- 0.46806 0.47187 0.47530 0.47859 0.48431 Eigenvalues --- 0.48873 0.49604 0.49903 0.50906 0.51668 Eigenvalues --- 0.53038 0.53586 0.55235 0.56333 0.61199 Eigenvalues --- 0.63804 0.67499 1.28272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.06425385D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69110714D-03 Quartic linear search produced a step of -0.11909. 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 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 0.00000 1.87699 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 -0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20904 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 -0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 -0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 0.00000 0.00000 -0.00000 -0.00000 2.14066 A56 2.21321 -0.00000 -0.00000 0.00000 0.00000 2.21321 A57 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 -0.00000 -0.00000 -0.00000 2.24924 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12877 0.00000 -0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 -0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 -0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 -0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 -0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82729 -0.00000 0.00000 0.00000 0.00000 -2.82729 D6 -0.74197 0.00000 0.00000 0.00000 0.00000 -0.74197 D7 1.37386 0.00000 0.00000 0.00000 0.00000 1.37386 D8 3.03543 0.00000 0.00000 -0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 0.00000 0.00000 -1.03352 D11 1.04953 0.00000 0.00000 0.00000 0.00000 1.04953 D12 3.11568 0.00000 0.00000 0.00000 0.00000 3.11568 D13 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96259 D14 -2.23755 0.00000 0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17140 0.00000 0.00000 -0.00000 -0.00000 -0.17140 D16 -0.01814 -0.00000 -0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 -0.00000 0.00000 0.00000 3.12770 D18 -3.02637 -0.00000 -0.00000 0.00000 0.00000 -3.02636 D19 0.11947 0.00000 -0.00000 0.00000 0.00000 0.11947 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D22 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12672 -0.00000 -0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 0.00000 -0.00000 -0.00000 -0.00000 0.01559 D27 -3.13047 -0.00000 -0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00833 D29 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D30 -0.90221 0.00000 -0.00000 0.00001 0.00001 -0.90219 D31 1.26400 0.00000 -0.00000 0.00001 0.00001 1.26401 D32 -2.97266 0.00000 -0.00000 0.00001 0.00001 -2.97264 D33 -2.97260 0.00000 -0.00000 0.00001 0.00001 -2.97259 D34 -0.80640 0.00000 -0.00000 0.00001 0.00001 -0.80639 D35 1.24013 0.00000 -0.00000 0.00001 0.00001 1.24015 D36 1.19358 -0.00000 -0.00000 0.00001 0.00001 1.19359 D37 -2.92340 -0.00000 -0.00000 0.00001 0.00001 -2.92339 D38 -0.87687 0.00000 -0.00000 0.00001 0.00001 -0.87686 D39 1.23723 -0.00000 -0.00000 -0.00000 -0.00000 1.23723 D40 -0.84653 0.00000 -0.00000 -0.00000 -0.00000 -0.84653 D41 -2.95256 0.00000 -0.00000 -0.00000 -0.00000 -2.95256 D42 -2.99179 -0.00000 -0.00000 -0.00000 -0.00000 -2.99179 D43 1.20763 -0.00000 -0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 -0.00000 -0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 -0.00000 -0.00000 -0.00000 -0.00000 -0.88318 D46 -2.96694 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0.00002 0.00002 -1.21765 D65 -2.17883 0.00000 0.00000 0.00002 0.00002 -2.17881 D66 0.95872 0.00000 0.00000 0.00001 0.00002 0.95873 D67 -0.10689 0.00000 0.00000 0.00002 0.00002 -0.10687 D68 3.03066 0.00000 0.00000 0.00001 0.00002 3.03067 D69 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D70 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D71 -3.13978 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 -0.00000 -0.00000 -0.00000 -0.00000 -3.13606 D74 0.01367 -0.00000 -0.00000 0.00000 0.00000 0.01367 D75 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D77 3.13821 0.00000 -0.00000 0.00000 0.00000 3.13822 D78 -0.00156 0.00000 -0.00000 0.00000 0.00000 -0.00155 D79 0.00311 0.00000 -0.00000 0.00000 0.00000 0.00311 D80 -3.13666 0.00000 -0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00424 D86 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 0.00000 -0.00001 -0.00001 3.13061 D88 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93453 0.00000 0.00000 0.00004 0.00004 -2.93449 D90 0.20895 0.00000 0.00000 0.00004 0.00004 0.20899 D91 0.22281 0.00000 0.00000 0.00004 0.00005 0.22286 D92 -2.91689 0.00000 0.00000 0.00004 0.00005 -2.91685 D93 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 0.00000 0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 -0.00000 -0.00000 0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00000 0.00001 0.00001 0.02638 D103 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00001 -3.11709 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00903 D107 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13440 D109 -0.00489 0.00000 -0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 -0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13864 0.00000 -0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.940793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719721 2.594766 2 9 0 -3.548496 -0.954826 1.778538 3 9 0 -6.994541 -0.945074 -1.382969 4 8 0 -0.814696 0.222568 -1.278040 5 7 0 -2.097934 2.014389 0.698558 6 7 0 1.549807 -1.063094 0.252815 7 7 0 -1.832666 2.723064 -0.422943 8 7 0 -3.638107 3.568456 0.633363 9 7 0 8.612139 1.019734 -1.665157 10 6 0 -1.509663 -0.228794 -0.144032 11 6 0 -0.881547 -1.592058 0.276927 12 6 0 -1.347324 0.810983 0.992378 13 6 0 -2.997375 -0.431842 -0.467391 14 6 0 -0.813234 -2.562915 -0.906236 15 6 0 0.483069 -1.423743 0.893565 16 6 0 -3.942578 -0.781196 0.494769 17 6 0 -3.470314 -0.266435 -1.769007 18 6 0 2.649737 -0.992364 1.080793 19 6 0 -5.287166 -0.959083 0.221202 20 6 0 -4.810829 -0.435694 -2.096694 21 6 0 -3.181633 2.524976 1.303386 22 6 0 2.404305 -1.311100 2.387667 23 6 0 -5.698483 -0.778909 -1.090256 24 6 0 3.943153 -0.575762 0.505419 25 6 0 -2.782830 3.642504 -0.414613 26 6 0 5.141583 -0.714020 1.215381 27 6 0 3.975149 -0.026183 -0.781508 28 6 0 6.343821 -0.303525 0.662316 29 6 0 5.172785 0.385703 -1.344602 30 6 0 6.363277 0.250404 -0.622591 31 6 0 7.607145 0.675860 -1.200117 32 1 0 -1.539516 -2.010878 1.044093 33 1 0 -0.290312 1.069772 1.080918 34 1 0 -1.705007 0.422729 1.945124 35 1 0 -0.146052 -2.170513 -1.674215 36 1 0 -1.805650 -2.709197 -1.339322 37 1 0 -0.434500 -3.531962 -0.572734 38 1 0 -0.993021 1.173764 -1.371723 39 1 0 -2.753575 -0.004812 -2.537706 40 1 0 -5.985367 -1.226400 1.003883 41 1 0 -5.166848 -0.304960 -3.111199 42 1 0 -3.589766 2.111664 2.214375 43 1 0 3.087507 -1.316053 3.223786 44 1 0 -2.853454 4.391693 -1.189601 45 1 0 5.144381 -1.158001 2.204971 46 1 0 3.046681 0.073420 -1.331433 47 1 0 7.268801 -0.414968 1.216590 48 1 0 5.191288 0.813217 -2.340721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441135 0.000000 3 F 8.740248 4.676584 0.000000 4 O 4.606265 4.266448 6.290062 0.000000 5 N 5.064268 3.476597 6.088344 2.960448 0.000000 6 N 2.560558 5.322805 8.700322 3.096340 4.793287 7 N 5.959216 4.617084 6.404830 2.831948 1.352905 8 N 7.145812 4.666855 5.975215 4.777036 2.188951 9 N 9.352719 12.792145 15.732405 9.468398 11.012817 10 C 3.850649 2.894864 5.668501 1.404521 2.467366 11 C 2.837049 3.126262 6.367302 2.390661 3.829338 12 C 3.656309 2.929383 6.373152 2.405145 1.448424 13 C 5.007412 2.370958 4.132677 2.418572 2.855254 14 C 3.925556 4.156395 6.407280 2.810188 5.017721 15 C 1.747183 4.154103 7.831116 3.018344 4.303528 16 C 5.225514 1.354072 3.587092 3.732832 3.355524 17 C 6.241875 3.614563 3.609674 2.744536 3.629664 18 C 2.536185 6.237496 9.954118 4.363766 5.632677 19 C 6.530940 2.334157 2.342795 4.862819 4.386412 20 C 7.387508 4.108576 2.353183 4.131898 4.601754 21 C 5.927780 3.531201 5.813434 4.191328 1.341984 22 C 1.717087 5.994482 10.133606 5.113855 5.846548 23 C 7.486015 3.589341 1.339051 4.988947 4.895541 24 C 3.984183 7.608504 11.105653 5.143460 6.575782 25 C 7.091323 5.150883 6.302546 4.039185 2.087819 26 C 4.712209 8.711636 12.413312 6.524692 7.753833 27 C 4.967131 8.001340 11.024528 4.821933 6.575474 28 C 6.085794 9.976376 13.509503 7.435464 8.754271 29 C 6.286276 9.360116 12.239945 5.990074 7.725961 30 C 6.763710 10.269433 13.432745 7.207891 8.743521 31 C 8.195599 11.661040 14.692518 8.434391 9.979237 32 H 2.780062 2.385510 6.064970 3.302415 4.078480 33 H 3.339779 3.898902 7.421390 2.560745 2.075089 34 H 3.322125 2.307349 6.397363 3.349850 2.059538 35 H 4.385128 4.997602 6.963356 2.516124 5.191657 36 H 4.794233 3.979495 5.480750 3.095318 5.152732 37 H 3.836538 4.676225 7.098070 3.839075 5.928339 38 H 5.209752 4.580992 6.364577 0.972290 2.492698 39 H 6.446271 4.490478 4.494808 2.323298 3.870458 40 H 6.937731 2.571416 2.606653 5.834597 5.070314 41 H 8.340398 5.191427 2.595570 4.751840 5.414043 42 H 5.801125 3.097582 5.820397 4.844239 2.129021 43 H 2.454608 6.801160 11.090875 6.153128 6.660137 44 H 8.040632 6.154526 6.757741 4.641762 3.128502 45 H 4.447791 8.705702 12.659861 7.039030 8.048880 46 H 4.889543 7.363801 10.092874 3.864625 5.861337 47 H 6.789965 10.845329 14.507986 8.483665 9.690504 48 H 7.106665 9.822327 12.349223 6.127806 7.988290 6 7 8 9 10 6 N 0.000000 7 N 5.121793 0.000000 8 N 6.964950 2.256122 0.000000 9 N 7.608766 10.655439 12.721938 0.000000 10 C 3.195920 2.982548 4.421960 10.311330 0.000000 11 C 2.488347 4.473782 5.861448 10.036097 1.558918 12 C 3.528808 2.427910 3.602809 10.310043 1.548845 13 C 4.646939 3.363326 4.198164 11.761061 1.535929 14 C 3.029328 5.405034 6.924159 10.111824 2.552271 15 C 1.295592 4.928674 6.478722 8.865632 2.544698 16 C 5.504934 4.192107 4.362498 12.865829 2.575323 17 C 5.470288 3.664817 4.528346 12.151161 2.546785 18 C 1.378549 6.013116 7.780634 6.865786 4.402709 19 C 6.837838 5.089863 4.836102 14.165619 3.864744 20 C 6.809663 4.652811 4.986152 13.508537 3.841014 21 C 6.030297 2.199810 1.321419 12.254431 3.531821 22 C 2.312848 6.490449 7.962311 7.771446 4.785398 23 C 7.377148 5.258675 5.110342 14.434665 4.329455 24 C 2.455484 6.715965 8.640972 5.390402 5.502306 25 C 6.431163 1.322214 1.354708 11.759597 4.084252 26 C 3.734868 7.945930 9.785770 4.831994 6.806065 27 C 2.833247 6.435654 8.537268 4.834921 5.525449 28 C 4.871057 8.785953 10.706631 3.509047 7.895125 29 C 4.216245 7.442383 9.574658 3.511966 6.817191 30 C 5.065679 8.563141 10.612001 2.595418 7.902015 31 C 6.467327 9.690463 11.755188 1.159536 9.222250 32 H 3.326910 4.964709 5.975094 10.935298 2.142044 33 H 2.936139 2.715479 4.201364 9.316495 2.161850 34 H 3.957954 3.303873 3.918314 10.946874 2.197093 35 H 2.795668 5.325172 7.103178 9.321141 2.823326 36 H 4.062468 5.509078 6.830689 11.069843 2.769246 37 H 3.273273 6.411135 7.882493 10.185922 3.500096 38 H 3.756146 2.001379 4.092847 9.610876 1.934247 39 H 5.236991 3.572339 4.858634 11.445108 2.706873 40 H 7.574274 5.905847 5.351408 15.008534 4.727034 41 H 7.550154 5.245229 5.600192 13.917843 4.710083 42 H 6.351537 3.227485 2.150391 12.850275 3.920033 43 H 3.354874 7.336294 8.706469 7.738167 5.801578 44 H 7.157093 2.100975 2.148626 11.960606 4.924215 45 H 4.091562 8.405224 10.096606 5.634338 7.117412 46 H 2.458075 5.626188 7.795004 5.655194 4.718212 47 H 5.835737 9.765860 11.626198 3.488179 8.885234 48 H 4.848439 7.527371 9.715695 3.493030 7.128392 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082942 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863953 4.489794 17 C 3.555958 3.645979 1.394717 3.616389 4.904884 18 C 3.670941 4.385930 5.882256 4.290348 2.217114 19 C 4.451207 4.387505 2.448527 4.884615 5.827829 20 C 4.733974 4.805459 2.437879 4.682203 6.159808 21 C 4.826385 2.529662 3.451431 6.031450 5.402812 22 C 3.915480 4.530429 6.172730 4.771728 2.436427 23 C 5.072797 5.079144 2.793635 5.204056 6.524028 24 C 4.935869 5.490841 7.009850 5.344601 3.583561 25 C 5.611929 3.472436 4.080332 6.529029 6.168004 26 C 6.158713 6.669429 8.315888 6.586313 4.723243 27 C 5.211501 5.672410 6.991375 5.420256 4.117483 28 C 7.349475 7.778482 9.410136 7.667374 5.971330 29 C 6.572354 6.939320 8.257688 6.687222 5.502447 30 C 7.529362 7.897832 9.386766 7.713464 6.299076 31 C 8.909714 9.219968 10.687364 9.026561 7.716496 32 H 1.094018 2.828870 2.627411 2.153140 2.111453 33 H 2.842763 1.091827 3.461257 4.173565 2.617410 34 H 2.742323 1.089221 2.867182 4.223693 3.050067 35 H 2.163913 4.176493 3.550979 1.090368 2.747172 36 H 2.171226 4.247182 2.714189 1.092635 3.446216 37 H 2.164486 4.705740 4.023701 1.092572 2.727005 38 H 3.221839 2.417874 2.722723 3.769850 3.749321 39 H 3.734434 3.886459 2.127910 3.601460 4.925734 40 H 5.168283 5.065817 3.424042 5.673252 6.472385 41 H 5.612470 5.716069 3.422343 5.377191 7.015082 42 H 4.980533 2.865937 3.743289 6.268894 5.552623 43 H 4.951116 5.401036 7.171640 5.816144 3.496374 44 H 6.468724 4.455440 4.879425 7.253231 7.020773 45 H 6.341733 6.891264 8.599827 6.866336 4.849561 46 H 4.559782 5.025074 6.126375 4.693612 3.710016 47 H 8.288347 8.705794 10.403387 8.627825 6.867907 48 H 7.036815 7.339142 8.491982 7.036356 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621679 6.789946 0.000000 19 C 1.383619 2.782381 7.983386 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487646 4.161119 6.813671 4.212252 4.793787 22 C 6.644304 7.271892 1.367388 7.998513 8.540139 23 C 2.365483 2.384967 8.628546 1.386205 1.385151 24 C 7.888413 7.760682 1.475648 9.242646 9.133608 25 C 4.662736 4.193664 7.295960 5.277363 4.855293 26 C 9.112945 9.125332 2.510953 10.478896 10.492750 27 C 8.055391 7.514506 2.481609 9.363024 8.893302 28 C 10.298846 10.110883 3.780989 11.657796 11.491554 29 C 9.372021 8.678051 3.761300 10.661650 10.045540 30 C 10.417454 9.913673 4.270406 11.743410 11.291783 31 C 11.764002 11.132011 5.706261 13.075032 12.499819 32 H 2.754738 3.832048 4.311445 3.978480 4.800753 33 H 4.136266 4.474364 3.591141 5.461128 5.727017 34 H 2.925694 4.169655 4.659759 4.208702 5.169072 35 H 4.587843 3.832130 4.098115 5.611705 4.994820 36 H 3.412849 2.987110 5.353031 4.197510 3.843635 37 H 4.583981 4.616373 4.323914 5.549631 5.573291 38 H 4.000693 2.892920 4.896594 5.052339 4.206137 39 H 3.348493 1.083079 6.577582 3.865397 2.147660 40 H 2.151835 3.864705 8.638618 1.082374 3.408568 41 H 3.837791 2.163606 8.896310 3.398124 1.083080 42 H 3.383809 4.640792 7.060553 4.035269 5.154158 43 H 7.560139 8.308713 2.211072 8.903825 9.563799 44 H 5.548159 4.734382 8.026698 6.045173 5.287513 45 H 9.254167 9.528923 2.741252 10.620362 10.868866 46 H 7.274277 6.540504 2.666888 8.539891 7.911085 47 H 11.240559 11.147397 4.656993 12.607108 12.525803 48 H 9.695858 8.747335 4.628862 10.931720 10.082741 21 22 23 24 25 21 C 0.000000 22 C 6.862496 0.000000 23 C 4.793716 8.833705 0.000000 24 C 7.811140 2.540007 9.774896 0.000000 25 C 2.087925 7.700476 5.339139 7.992438 0.000000 26 C 8.931672 3.037013 11.082743 1.399785 9.188716 27 C 7.878751 3.763274 9.707784 1.399728 7.698322 28 C 9.957192 4.417220 12.178447 2.421144 10.001334 29 C 9.021344 4.947065 10.936429 2.420534 8.646586 30 C 9.999419 5.212812 12.114630 2.794988 9.757094 31 C 11.228735 6.624934 13.385371 4.230869 10.833724 32 H 4.830917 4.224760 4.834274 5.692924 5.969453 33 H 3.244511 3.825847 6.113913 4.578341 3.881779 34 H 2.647960 4.482015 5.158034 5.913666 4.134852 35 H 6.334705 4.872556 5.753874 4.900575 6.506179 36 H 6.022774 5.793862 4.352264 6.403385 6.492616 37 H 6.910359 4.664227 5.962939 5.391232 7.550669 38 H 3.711065 5.643526 5.102306 5.563301 3.195959 39 H 4.619205 7.250477 3.371472 7.377856 4.220343 40 H 4.692915 8.503448 2.160549 9.962294 5.997883 41 H 5.606976 9.411281 2.142773 9.805375 5.342059 42 H 1.080417 6.904653 4.870593 8.178487 3.147411 43 H 7.598919 1.079762 9.802709 2.944433 8.502123 44 H 3.131663 8.541822 5.902472 8.587349 1.080221 45 H 9.148754 2.750425 11.338869 2.161118 9.630564 46 H 7.193351 4.020105 8.789910 2.144556 6.896529 47 H 10.856445 5.083090 13.175904 3.404638 10.961715 48 H 9.290611 5.885376 11.076355 3.404059 8.677634 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807955 6.138677 8.075135 7.516944 8.387215 33 H 5.718870 4.781622 6.787702 6.016355 6.916904 34 H 6.978576 6.316662 8.182706 7.624152 8.468770 35 H 6.199211 4.730685 7.145871 5.910407 7.024110 36 H 7.666243 6.397449 8.729701 7.633936 8.718045 37 H 6.498527 5.637294 7.608797 6.883715 7.779368 38 H 6.920275 5.144992 7.755575 6.216023 7.451773 39 H 8.770528 6.954166 9.648419 8.025160 9.319324 40 H 11.140748 10.190192 12.368397 11.516016 12.542543 41 H 11.187063 9.438289 12.113419 10.512179 11.808700 42 H 9.231410 8.412707 10.340125 9.613926 10.515500 43 H 2.935194 4.300471 4.264964 5.302313 5.289525 44 H 9.786361 8.143340 10.491165 8.971762 10.120273 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229710 3.324495 0.000000 34 H 9.832232 2.600324 1.779572 0.000000 35 H 8.272767 3.058827 4.255705 4.717506 0.000000 36 H 10.003934 2.497828 4.736498 4.539457 1.776682 37 H 9.097661 2.479695 4.891964 4.857302 1.774825 38 H 8.616276 4.034447 2.553442 3.474543 3.463098 39 H 10.468858 4.281066 4.507421 4.623640 3.497865 40 H 13.900813 4.514711 6.141009 4.682632 6.493163 41 H 12.953345 5.773573 6.576043 6.170922 5.545593 42 H 11.793689 4.750625 3.640970 2.545056 6.731816 43 H 6.630669 5.161704 4.657651 5.256095 5.930972 44 H 11.100976 6.907150 4.770756 5.186337 7.115295 45 H 4.585071 6.837362 5.980164 7.034227 6.637918 46 H 4.601958 5.569615 4.236470 5.782420 3.917432 47 H 2.672987 8.953387 7.704743 9.042220 8.149770 48 H 2.675109 8.045881 6.466945 8.128951 6.150941 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967215 4.805640 0.000000 39 H 3.106185 4.656180 2.418286 0.000000 40 H 5.015908 6.213973 6.027256 4.947688 0.000000 41 H 4.496394 6.265178 4.757440 2.498574 4.295687 42 H 6.249202 7.040894 4.525797 5.268867 4.283324 43 H 6.834163 5.632793 6.630883 8.308574 9.340934 44 H 7.179341 8.307597 3.721485 4.599632 6.795824 45 H 7.954317 6.668977 7.476468 9.284425 11.194578 46 H 5.593579 5.068828 4.187072 5.924878 9.419189 47 H 9.702671 8.500482 8.802338 10.710322 13.280687 48 H 7.897300 7.325016 6.270138 7.989295 11.843312 41 42 43 44 45 41 H 0.000000 42 H 6.057145 0.000000 43 H 10.454125 7.573251 0.000000 44 H 5.576996 4.162660 9.346196 0.000000 45 H 11.632317 9.326099 2.300803 10.309588 0.000000 46 H 8.412657 7.795487 4.762596 7.312947 4.292191 47 H 13.167659 11.193209 4.724829 11.460969 2.458080 48 H 10.446767 9.977063 6.318499 8.879665 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832800 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785488150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363652784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3414 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 783. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000042 -0.000001624 -0.000001259 2 9 -0.000000012 -0.000000874 -0.000000432 3 9 0.000000024 0.000000809 -0.000000345 4 8 0.000000001 0.000000658 0.000000130 5 7 -0.000000459 -0.000000365 0.000001171 6 7 -0.000000062 -0.000000192 -0.000000313 7 7 0.000000454 0.000000396 0.000001732 8 7 0.000000299 -0.000000299 0.000002458 9 7 -0.000000065 0.000000905 0.000000539 10 6 -0.000000008 0.000000219 0.000000040 11 6 -0.000000104 0.000000140 -0.000000830 12 6 0.000000179 -0.000000556 0.000000629 13 6 0.000000020 0.000000197 -0.000000204 14 6 0.000000089 0.000000339 -0.000001352 15 6 -0.000000175 -0.000000669 -0.000000519 16 6 -0.000000087 -0.000000438 -0.000000364 17 6 0.000000126 0.000000976 0.000000097 18 6 0.000000206 -0.000000756 -0.000000577 19 6 0.000000115 -0.000000103 -0.000000382 20 6 -0.000000185 0.000001068 -0.000000129 21 6 -0.000000008 -0.000000774 0.000001417 22 6 -0.000000050 -0.000001031 -0.000000567 23 6 -0.000000092 0.000000483 -0.000000275 24 6 0.000000132 -0.000000315 -0.000000286 25 6 -0.000000344 -0.000000243 0.000001825 26 6 0.000000124 -0.000000576 -0.000000511 27 6 0.000000061 0.000000470 -0.000000081 28 6 -0.000000168 -0.000000353 -0.000000350 29 6 0.000000257 0.000000666 0.000000372 30 6 0.000000055 0.000000408 -0.000000054 31 6 -0.000000216 0.000000576 0.000000429 32 1 0.000000051 -0.000000467 -0.000001069 33 1 -0.000000033 -0.000000661 0.000000638 34 1 -0.000000026 -0.000000968 0.000000179 35 1 -0.000000126 0.000000952 -0.000001160 36 1 -0.000000010 0.000000631 -0.000001376 37 1 0.000000069 0.000000244 -0.000001895 38 1 -0.000000052 0.000000711 0.000000638 39 1 0.000000056 0.000001482 0.000000094 40 1 0.000000024 -0.000000572 -0.000000593 41 1 -0.000000062 0.000001706 -0.000000093 42 1 -0.000000012 -0.000001221 0.000001168 43 1 0.000000040 -0.000001764 -0.000000698 44 1 -0.000000007 0.000000691 0.000002448 45 1 0.000000038 -0.000001193 -0.000000556 46 1 -0.000000056 0.000000714 0.000000043 47 1 -0.000000004 -0.000000653 -0.000000240 48 1 -0.000000039 0.000001227 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002458 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000086 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 200 218 DE= 8.05D-11 DEPred=-4.94D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00268 0.00362 0.00432 0.00490 0.00554 Eigenvalues --- 0.00603 0.01114 0.01240 0.01531 0.01698 Eigenvalues --- 0.01776 0.01844 0.01968 0.02000 0.02105 Eigenvalues --- 0.02150 0.02165 0.02179 0.02184 0.02198 Eigenvalues --- 0.02214 0.02228 0.02240 0.02253 0.02277 Eigenvalues --- 0.02285 0.02293 0.02371 0.02436 0.02495 Eigenvalues --- 0.02527 0.03017 0.03406 0.03906 0.04809 Eigenvalues --- 0.04994 0.05134 0.05431 0.05604 0.05686 Eigenvalues --- 0.05772 0.06197 0.06498 0.07003 0.07999 Eigenvalues --- 0.08285 0.08411 0.09242 0.10010 0.12315 Eigenvalues --- 0.13513 0.14306 0.15276 0.15683 0.15748 Eigenvalues --- 0.15913 0.15971 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16041 0.16136 0.16529 0.16969 Eigenvalues --- 0.17652 0.19253 0.20920 0.21675 0.21925 Eigenvalues --- 0.22475 0.22801 0.22888 0.23560 0.23823 Eigenvalues --- 0.24235 0.24296 0.24552 0.24884 0.25300 Eigenvalues --- 0.25673 0.25909 0.26481 0.27044 0.27198 Eigenvalues --- 0.28402 0.29237 0.29857 0.31399 0.31455 Eigenvalues --- 0.32487 0.33143 0.34008 0.34105 0.34428 Eigenvalues --- 0.34572 0.34643 0.34831 0.34857 0.35289 Eigenvalues --- 0.35422 0.35494 0.35531 0.35641 0.35657 Eigenvalues --- 0.35774 0.35952 0.36135 0.36358 0.36769 Eigenvalues --- 0.37601 0.38942 0.41799 0.42550 0.42864 Eigenvalues --- 0.43032 0.43982 0.44292 0.45978 0.46313 Eigenvalues --- 0.46813 0.47206 0.47538 0.47859 0.48575 Eigenvalues --- 0.48882 0.49602 0.49874 0.51056 0.51668 Eigenvalues --- 0.53089 0.53586 0.55234 0.56335 0.61197 Eigenvalues --- 0.63800 0.67808 1.28275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.10282407D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68204317D-03 Quartic linear search produced a step of -0.84965. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 -0.00000 2.04539 R36 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 -0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90990 0.00000 0.00000 -0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 -0.00000 0.00000 -0.00000 1.87595 A21 1.93329 0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 -0.00000 0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 -0.00000 0.00000 0.00000 1.90157 A34 1.89872 0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 -0.00000 0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 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0.00000 1.92168 A58 2.11217 0.00000 -0.00000 0.00000 -0.00000 2.11217 A59 2.24924 0.00000 0.00000 -0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 -0.00000 0.00000 2.06903 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 0.00000 -0.00000 2.07777 A66 2.00485 0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 0.00000 2.10063 A71 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 A76 2.10112 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.040053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749462 -1.719717 2.594771 2 9 0 -3.548512 -0.954831 1.778528 3 9 0 -6.994528 -0.945086 -1.383010 4 8 0 -0.814690 0.222582 -1.278023 5 7 0 -2.097948 2.014390 0.698573 6 7 0 1.549809 -1.063087 0.252820 7 7 0 -1.832676 2.723070 -0.422923 8 7 0 -3.638116 3.568463 0.633383 9 7 0 8.612141 1.019708 -1.665182 10 6 0 -1.509663 -0.228787 -0.144023 11 6 0 -0.881547 -1.592050 0.276937 12 6 0 -1.347337 0.810985 0.992394 13 6 0 -2.997373 -0.431839 -0.467395 14 6 0 -0.813238 -2.562912 -0.906222 15 6 0 0.483071 -1.423735 0.893572 16 6 0 -3.942582 -0.781202 0.494755 17 6 0 -3.470301 -0.266427 -1.769013 18 6 0 2.649741 -0.992360 1.080795 19 6 0 -5.287167 -0.959095 0.221176 20 6 0 -4.810812 -0.435692 -2.096713 21 6 0 -3.181647 2.524979 1.303403 22 6 0 2.404311 -1.311097 2.387669 23 6 0 -5.698473 -0.778917 -1.090285 24 6 0 3.943156 -0.575761 0.505416 25 6 0 -2.782839 3.642511 -0.414592 26 6 0 5.141586 -0.714003 1.215383 27 6 0 3.975152 -0.026204 -0.781519 28 6 0 6.343823 -0.303516 0.662311 29 6 0 5.172788 0.385675 -1.344619 30 6 0 6.363280 0.250391 -0.622606 31 6 0 7.607146 0.675840 -1.200138 32 1 0 -1.539514 -2.010865 1.044106 33 1 0 -0.290327 1.069778 1.080942 34 1 0 -1.705025 0.422726 1.945134 35 1 0 -0.146112 -2.170481 -1.674235 36 1 0 -1.805666 -2.709249 -1.339260 37 1 0 -0.434438 -3.531937 -0.572731 38 1 0 -0.993017 1.173777 -1.371706 39 1 0 -2.753557 -0.004796 -2.537706 40 1 0 -5.985373 -1.226419 1.003850 41 1 0 -5.166824 -0.304954 -3.111221 42 1 0 -3.589784 2.111663 2.214388 43 1 0 3.087515 -1.316055 3.223787 44 1 0 -2.853459 4.391704 -1.189577 45 1 0 5.144385 -1.157964 2.204982 46 1 0 3.046684 0.073388 -1.331446 47 1 0 7.268804 -0.414946 1.216588 48 1 0 5.191290 0.813172 -2.340745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441157 0.000000 3 F 8.740261 4.676584 0.000000 4 O 4.606260 4.266449 6.290061 0.000000 5 N 5.064274 3.476595 6.088347 2.960450 0.000000 6 N 2.560557 5.322816 8.700319 3.096333 4.793297 7 N 5.959217 4.617081 6.404829 2.831948 1.352904 8 N 7.145819 4.666859 5.975237 4.777042 2.188951 9 N 9.352720 12.792162 15.732391 9.468391 11.012844 10 C 3.850650 2.894865 5.668501 1.404521 2.467366 11 C 2.837048 3.126263 6.367301 2.390661 3.829337 12 C 3.656314 2.929383 6.373154 2.405145 1.448424 13 C 5.007420 2.370958 4.132677 2.418572 2.855255 14 C 3.925552 4.156384 6.407264 2.810198 5.017723 15 C 1.747183 4.154115 7.831118 3.018338 4.303532 16 C 5.225528 1.354072 3.587092 3.732832 3.355525 17 C 6.241880 3.614563 3.609674 2.744535 3.629665 18 C 2.536185 6.237514 9.954119 4.363759 5.632690 19 C 6.530956 2.334156 2.342795 4.862819 4.386415 20 C 7.387515 4.108576 2.353183 4.131897 4.601756 21 C 5.927790 3.531205 5.813451 4.191333 1.341984 22 C 1.717087 5.994504 10.133615 5.113848 5.846559 23 C 7.486027 3.589340 1.339051 4.988946 4.895544 24 C 3.984184 7.608521 11.105651 5.143453 6.575799 25 C 7.091326 5.150882 6.302555 4.039188 2.087819 26 C 4.712210 8.711655 12.413311 6.524683 7.753843 27 C 4.967132 8.001356 11.024519 4.821929 6.575504 28 C 6.085796 9.976394 13.509499 7.435455 8.754285 29 C 6.286277 9.360132 12.239934 5.990069 7.725993 30 C 6.763711 10.269450 13.432736 7.207884 8.743546 31 C 8.195600 11.661057 14.692506 8.434384 9.979263 32 H 2.780061 2.385509 6.064978 3.302415 4.078471 33 H 3.339778 3.898902 7.421391 2.560745 2.075089 34 H 3.322138 2.307350 6.397366 3.349851 2.059538 35 H 4.385162 4.997569 6.963275 2.516094 5.191631 36 H 4.794210 3.979458 5.480736 3.095386 5.152762 37 H 3.836512 4.676253 7.098107 3.839067 5.928341 38 H 5.209748 4.580993 6.364576 0.972290 2.492701 39 H 6.446271 4.490478 4.494808 2.323296 3.870457 40 H 6.937750 2.571416 2.606653 5.834596 5.070316 41 H 8.340403 5.191427 2.595570 4.751839 5.414045 42 H 5.801139 3.097590 5.820418 4.844245 2.129021 43 H 2.454608 6.801184 11.090887 6.153122 6.660151 44 H 8.040633 6.154525 6.757750 4.641765 3.128502 45 H 4.447792 8.705721 12.659866 7.039020 8.048882 46 H 4.889543 7.363815 10.092863 3.864624 5.861375 47 H 6.789966 10.845347 14.507983 8.483654 9.690514 48 H 7.106665 9.822341 12.349206 6.127803 7.988328 6 7 8 9 10 6 N 0.000000 7 N 5.121798 0.000000 8 N 6.964959 2.256122 0.000000 9 N 7.608764 10.655461 12.721963 0.000000 10 C 3.195921 2.982546 4.421966 10.311333 0.000000 11 C 2.488348 4.473780 5.861452 10.036095 1.558917 12 C 3.528820 2.427909 3.602810 10.310066 1.548845 13 C 4.646939 3.363324 4.198176 11.761058 1.535929 14 C 3.029330 5.405038 6.924166 10.111822 2.552272 15 C 1.295593 4.928674 6.478728 8.865631 2.544699 16 C 5.504938 4.192106 4.362511 12.865833 2.575323 17 C 5.470282 3.664815 4.528361 12.151145 2.546784 18 C 1.378549 6.013124 7.780645 6.865786 4.402712 19 C 6.837840 5.089863 4.836121 14.165619 3.864745 20 C 6.809657 4.652810 4.986171 13.508518 3.841014 21 C 6.030308 2.199810 1.321420 12.254459 3.531826 22 C 2.312848 6.490454 7.962321 7.771448 4.785400 23 C 7.377145 5.258675 5.110363 14.434654 4.329455 24 C 2.455484 6.715976 8.640987 5.390402 5.502309 25 C 6.431169 1.322215 1.354708 11.759619 4.084255 26 C 3.734870 7.945933 9.785776 4.831993 6.806066 27 C 2.833245 6.435679 8.537297 4.834920 5.525454 28 C 4.871058 8.785960 10.706641 3.509046 7.895126 29 C 4.216243 7.442410 9.574689 3.511966 6.817195 30 C 5.065679 8.563160 10.612023 2.595417 7.902018 31 C 6.467325 9.690483 11.755211 1.159536 9.222253 32 H 3.326910 4.964702 5.975092 10.935296 2.142042 33 H 2.936154 2.715479 4.201361 9.316524 2.161850 34 H 3.957969 3.303872 3.918315 10.946903 2.197092 35 H 2.795713 5.325140 7.103145 9.321179 2.823295 36 H 4.062484 5.509127 6.830729 11.069871 2.769278 37 H 3.273223 6.411132 7.882508 10.185848 3.500099 38 H 3.756143 2.001380 4.092853 9.610875 1.934248 39 H 5.236981 3.572335 4.858644 11.445086 2.706873 40 H 7.574278 5.905847 5.351425 15.008538 4.727035 41 H 7.550145 5.245227 5.600211 13.917816 4.710083 42 H 6.351551 3.227485 2.150391 12.850307 3.920040 43 H 3.354874 7.336301 8.706482 7.738171 5.801582 44 H 7.157096 2.100975 2.148626 11.960624 4.924216 45 H 4.091566 8.405218 10.096602 5.634337 7.117412 46 H 2.458070 5.626223 7.795040 5.655193 4.718218 47 H 5.835738 9.765863 11.626202 3.488178 8.885235 48 H 4.848435 7.527407 9.715734 3.493030 7.128398 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908092 3.082934 0.000000 15 C 1.506900 2.890352 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863938 4.489800 17 C 3.555958 3.645979 1.394717 3.616384 4.904882 18 C 3.670942 4.385944 5.882259 4.290349 2.217115 19 C 4.451205 4.387507 2.448527 4.884597 5.827834 20 C 4.733973 4.805460 2.437880 4.682193 6.159807 21 C 4.826387 2.529663 3.451442 6.031454 5.402819 22 C 3.915480 4.530441 6.172736 4.771727 2.436427 23 C 5.072796 5.079146 2.793636 5.204041 6.524029 24 C 4.935869 5.490859 7.009851 5.344602 3.583562 25 C 5.611930 3.472436 4.080337 6.529036 6.168007 26 C 6.158716 6.669440 8.315888 6.586319 4.723245 27 C 5.211500 5.672437 6.991374 5.420251 4.117482 28 C 7.349477 7.778497 9.410135 7.667378 5.971331 29 C 6.572352 6.939348 8.257686 6.687216 5.502446 30 C 7.529361 7.897854 9.386764 7.713463 6.299076 31 C 8.909713 9.219991 10.687361 9.026559 7.716495 32 H 1.094018 2.828860 2.627415 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173571 2.617414 34 H 2.742320 1.089220 2.867183 4.223690 3.050077 35 H 2.163913 4.176481 3.550919 1.090368 2.747204 36 H 2.171226 4.247202 2.714205 1.092635 3.446215 37 H 2.164487 4.705738 4.023721 1.092572 2.726973 38 H 3.221839 2.417876 2.722723 3.769859 3.749318 39 H 3.734436 3.886458 2.127910 3.601463 4.925729 40 H 5.168281 5.065819 3.424042 5.673233 6.472392 41 H 5.612471 5.716069 3.422344 5.377184 7.015079 42 H 4.980537 2.865938 3.743302 6.268896 5.552633 43 H 4.951116 5.401049 7.171647 5.816141 3.496374 44 H 6.468725 4.455440 4.879429 7.253239 7.020774 45 H 6.341738 6.891269 8.599830 6.866348 4.849565 46 H 4.559779 5.025107 6.126374 4.693601 3.710013 47 H 8.288349 8.705806 10.403387 8.627831 6.867908 48 H 7.036811 7.339174 8.491979 7.036346 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621688 6.789942 0.000000 19 C 1.383619 2.782381 7.983393 0.000000 20 C 2.754797 1.390326 8.128117 2.423525 0.000000 21 C 3.487659 4.161131 6.813686 4.212268 4.793802 22 C 6.644318 7.271892 1.367388 7.998527 8.540142 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888421 7.760674 1.475648 9.242651 9.133600 25 C 4.662741 4.193670 7.295967 5.277371 4.855301 26 C 9.112953 9.125324 2.510953 10.478903 10.492743 27 C 8.055396 7.514495 2.481610 9.363025 8.893289 28 C 10.298854 10.110873 3.780989 11.657801 11.491544 29 C 9.372026 8.678038 3.761300 10.661650 10.045524 30 C 10.417459 9.913661 4.270407 11.743412 11.291768 31 C 11.764007 11.131996 5.706261 13.075032 12.499801 32 H 2.754740 3.832055 4.311445 3.978484 4.800761 33 H 4.136268 4.474364 3.591158 5.461130 5.727017 34 H 2.925697 4.169655 4.659779 4.208705 5.169074 35 H 4.587788 3.832054 4.098165 5.611638 4.994738 36 H 3.412826 2.987151 5.353039 4.197480 3.843656 37 H 4.584009 4.616395 4.323860 5.549664 5.573320 38 H 4.000693 2.892918 4.896591 5.052339 4.206136 39 H 3.348493 1.083079 6.577573 3.865397 2.147660 40 H 2.151835 3.864705 8.638629 1.082374 3.408568 41 H 3.837791 2.163606 8.896303 3.398124 1.083080 42 H 3.383825 4.640806 7.060571 4.035289 5.154175 43 H 7.560155 8.308714 2.211072 8.903841 9.563803 44 H 5.548163 4.734387 8.026702 6.045180 5.287521 45 H 9.254177 9.528919 2.741253 10.620372 10.868864 46 H 7.274281 6.540492 2.666888 8.539890 7.911071 47 H 11.240567 11.147387 4.656993 12.607114 12.525794 48 H 9.695861 8.747319 4.628862 10.931717 10.082721 21 22 23 24 25 21 C 0.000000 22 C 6.862510 0.000000 23 C 4.793733 8.833713 0.000000 24 C 7.811158 2.540008 9.774894 0.000000 25 C 2.087925 7.700482 5.339149 7.992449 0.000000 26 C 8.931683 3.037014 11.082743 1.399785 9.188718 27 C 7.878782 3.763276 9.707777 1.399728 7.698347 28 C 9.957207 4.417221 12.178444 2.421144 10.001341 29 C 9.021376 4.947068 10.936420 2.420534 8.646614 30 C 9.999444 5.212815 12.114623 2.794988 9.757112 31 C 11.228762 6.624936 13.385361 4.230868 10.833744 32 H 4.830913 4.224759 4.834280 5.692924 5.969449 33 H 3.244508 3.825856 6.113914 4.578363 3.881777 34 H 2.647961 4.482034 5.158036 5.913689 4.134852 35 H 6.334678 4.872603 5.753796 4.900625 6.506144 36 H 6.022800 5.793853 4.352254 6.403402 6.492668 37 H 6.910373 4.664182 5.962973 5.391169 7.550675 38 H 3.711071 5.643522 5.102306 5.563297 3.195963 39 H 4.619213 7.250472 3.371472 7.377842 4.220346 40 H 4.692930 8.503465 2.160548 9.962303 5.997890 41 H 5.606990 9.411280 2.142773 9.805362 5.342066 42 H 1.080417 6.904671 4.870614 8.178509 3.147410 43 H 7.598935 1.079762 9.802720 2.944435 8.502131 44 H 3.131663 8.541825 5.902481 8.587356 1.080221 45 H 9.148755 2.750424 11.338873 2.161119 9.630556 46 H 7.193388 4.020107 8.789901 2.144556 6.896564 47 H 10.856455 5.083090 13.175902 3.404638 10.961716 48 H 9.290650 5.885379 11.076342 3.404058 8.677671 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722833 2.454351 2.455844 1.435881 32 H 6.807957 6.138675 8.075136 7.516942 8.387214 33 H 5.718883 4.781657 6.787719 6.016392 6.916932 34 H 6.978594 6.316692 8.182728 7.624183 8.468798 35 H 6.199272 4.730717 7.145927 5.910438 7.024153 36 H 7.666259 6.397473 8.729720 7.633964 8.718070 37 H 6.498473 5.637219 7.608736 6.883638 7.779297 38 H 6.920267 5.144996 7.755569 6.216027 7.451772 39 H 8.770515 6.954148 9.648402 8.025140 9.319305 40 H 11.140760 10.190197 12.368407 11.516020 12.542550 41 H 11.187052 9.438270 12.113403 10.512156 11.808679 42 H 9.231425 8.412740 10.340144 9.613960 10.515529 43 H 2.935194 4.300476 4.264967 5.302319 5.289530 44 H 9.786359 8.143363 10.491167 8.971787 10.120287 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229738 3.324483 0.000000 34 H 9.832261 2.600310 1.779572 0.000000 35 H 8.272806 3.058828 4.255711 4.717496 0.000000 36 H 10.003960 2.497801 4.736526 4.539454 1.776682 37 H 9.097588 2.479720 4.891951 4.857304 1.774825 38 H 8.616275 4.034446 2.553443 3.474545 3.463067 39 H 10.468836 4.281074 4.507419 4.623640 3.497791 40 H 13.900818 4.514714 6.141011 4.682635 6.493101 41 H 12.953320 5.773582 6.576043 6.170923 5.545509 42 H 11.793719 4.750621 3.640967 2.545057 6.731792 43 H 6.630673 5.161702 4.657660 5.256116 5.931021 44 H 11.100992 6.907147 4.770754 5.186337 7.115258 45 H 4.585070 6.837366 5.980167 7.034240 6.637987 46 H 4.601957 5.569612 4.236514 5.782453 3.917448 47 H 2.672986 8.953389 7.704755 9.042239 8.149830 48 H 2.675109 8.045877 6.466987 8.128984 6.150958 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967283 4.805633 0.000000 39 H 3.106257 4.656196 2.418282 0.000000 40 H 5.015864 6.214008 6.027256 4.947688 0.000000 41 H 4.496427 6.265207 4.757438 2.498574 4.295687 42 H 6.249214 7.040913 4.525803 5.268877 4.283345 43 H 6.834150 5.632747 6.630880 8.308569 9.340956 44 H 7.179401 8.307601 3.721487 4.599635 6.795830 45 H 7.954329 6.668936 7.476458 9.284415 11.194593 46 H 5.593606 5.068750 4.187083 5.924860 9.419191 47 H 9.702690 8.500425 8.802329 10.710306 13.280698 48 H 7.897330 7.324935 6.270147 7.989272 11.843313 41 42 43 44 45 41 H 0.000000 42 H 6.057161 0.000000 43 H 10.454126 7.573273 0.000000 44 H 5.577003 4.162660 9.346201 0.000000 45 H 11.632311 9.326106 2.300798 10.309576 0.000000 46 H 8.412636 7.795525 4.762601 7.312979 4.292191 47 H 13.167644 11.193225 4.724830 11.460965 2.458079 48 H 10.446739 9.977103 6.318505 8.879700 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832788 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0774883898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353048972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000001 -0.000003 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000064 -0.000001557 -0.000000945 2 9 0.000000054 -0.000001077 -0.000000418 3 9 -0.000000020 0.000000725 -0.000000385 4 8 0.000000089 0.000000729 0.000000259 5 7 -0.000000323 -0.000000262 0.000001234 6 7 -0.000000312 -0.000000249 -0.000000440 7 7 0.000000385 0.000000435 0.000001532 8 7 0.000000200 -0.000000630 0.000002349 9 7 -0.000000298 0.000000807 0.000000635 10 6 -0.000000235 0.000000059 -0.000000135 11 6 0.000000155 -0.000000138 -0.000000860 12 6 0.000000126 -0.000000603 0.000000368 13 6 -0.000000024 0.000000271 -0.000000060 14 6 -0.000000024 0.000000538 -0.000001347 15 6 0.000000208 -0.000000225 -0.000000790 16 6 -0.000000057 -0.000000200 -0.000000351 17 6 0.000000089 0.000000910 0.000000045 18 6 -0.000000096 -0.000000745 -0.000000696 19 6 0.000000008 -0.000000124 -0.000000434 20 6 -0.000000177 0.000001069 -0.000000121 21 6 -0.000000138 -0.000000696 0.000001427 22 6 -0.000000079 -0.000001137 -0.000000545 23 6 0.000000056 0.000000619 -0.000000267 24 6 0.000000226 -0.000000345 -0.000000228 25 6 -0.000000177 -0.000000005 0.000001922 26 6 0.000000076 -0.000000662 -0.000000516 27 6 -0.000000043 0.000000547 -0.000000011 28 6 -0.000000212 -0.000000422 -0.000000012 29 6 -0.000000119 0.000000684 0.000000100 30 6 -0.000000225 0.000000255 0.000000231 31 6 0.000000676 0.000000907 0.000000009 32 1 0.000000099 -0.000000723 -0.000000909 33 1 0.000000102 -0.000000629 0.000000691 34 1 -0.000000033 -0.000001032 0.000000263 35 1 0.000000099 0.000000774 -0.000001011 36 1 -0.000000018 0.000000837 -0.000001534 37 1 -0.000000162 0.000000264 -0.000001874 38 1 -0.000000096 0.000000714 0.000000760 39 1 -0.000000045 0.000001383 0.000000048 40 1 0.000000034 -0.000000554 -0.000000577 41 1 -0.000000032 0.000001693 -0.000000051 42 1 0.000000068 -0.000001179 0.000001196 43 1 0.000000103 -0.000001740 -0.000000629 44 1 -0.000000015 0.000000647 0.000002489 45 1 0.000000027 -0.000001227 -0.000000567 46 1 -0.000000041 0.000000662 -0.000000002 47 1 0.000000058 -0.000000634 -0.000000231 48 1 -0.000000003 0.000001265 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002489 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000087 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 200 219 DE= -9.55D-12 DEPred=-1.04D-11 R= 9.18D-01 Trust test= 9.18D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00262 0.00363 0.00468 0.00492 0.00570 Eigenvalues --- 0.00605 0.01111 0.01238 0.01531 0.01687 Eigenvalues --- 0.01776 0.01844 0.01969 0.02000 0.02104 Eigenvalues --- 0.02150 0.02165 0.02179 0.02183 0.02198 Eigenvalues --- 0.02214 0.02229 0.02239 0.02250 0.02277 Eigenvalues --- 0.02285 0.02292 0.02366 0.02442 0.02495 Eigenvalues --- 0.02527 0.03019 0.03408 0.03902 0.04811 Eigenvalues --- 0.04963 0.05148 0.05429 0.05604 0.05686 Eigenvalues --- 0.05775 0.06204 0.06495 0.06994 0.08014 Eigenvalues --- 0.08285 0.08411 0.09241 0.09950 0.12320 Eigenvalues --- 0.13499 0.14297 0.15276 0.15684 0.15734 Eigenvalues --- 0.15912 0.15971 0.15988 0.15996 0.16005 Eigenvalues --- 0.16026 0.16044 0.16132 0.16537 0.16937 Eigenvalues --- 0.17646 0.19244 0.20888 0.21673 0.21924 Eigenvalues --- 0.22475 0.22801 0.22893 0.23568 0.23815 Eigenvalues --- 0.24228 0.24286 0.24552 0.24887 0.25297 Eigenvalues --- 0.25658 0.25905 0.26497 0.27043 0.27206 Eigenvalues --- 0.28396 0.29204 0.29834 0.31398 0.31457 Eigenvalues --- 0.32481 0.33149 0.34011 0.34102 0.34432 Eigenvalues --- 0.34571 0.34645 0.34833 0.34859 0.35289 Eigenvalues --- 0.35419 0.35494 0.35531 0.35643 0.35656 Eigenvalues --- 0.35776 0.35939 0.36142 0.36357 0.36789 Eigenvalues --- 0.37557 0.38996 0.41792 0.42527 0.42865 Eigenvalues --- 0.43032 0.43979 0.44287 0.45989 0.46302 Eigenvalues --- 0.46811 0.47194 0.47533 0.47859 0.48489 Eigenvalues --- 0.48887 0.49611 0.49896 0.51040 0.51672 Eigenvalues --- 0.53094 0.53585 0.55237 0.56338 0.61191 Eigenvalues --- 0.63850 0.67889 1.28359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.17384514D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62414889D-03 Quartic linear search produced a step of -0.36972. Iteration 1 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.964850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719691 2.594772 2 9 0 -3.548511 -0.954847 1.778522 3 9 0 -6.994525 -0.945083 -1.383017 4 8 0 -0.814689 0.222598 -1.278016 5 7 0 -2.097961 2.014388 0.698589 6 7 0 1.549814 -1.063086 0.252817 7 7 0 -1.832691 2.723077 -0.422902 8 7 0 -3.638146 3.568442 0.633400 9 7 0 8.612156 1.019668 -1.665194 10 6 0 -1.509664 -0.228781 -0.144020 11 6 0 -0.881543 -1.592044 0.276932 12 6 0 -1.347343 0.810986 0.992402 13 6 0 -2.997372 -0.431836 -0.467395 14 6 0 -0.813228 -2.562898 -0.906234 15 6 0 0.483073 -1.423726 0.893569 16 6 0 -3.942581 -0.781208 0.494751 17 6 0 -3.470300 -0.266415 -1.769013 18 6 0 2.649744 -0.992350 1.080794 19 6 0 -5.287165 -0.959102 0.221169 20 6 0 -4.810810 -0.435680 -2.096715 21 6 0 -3.181669 2.524959 1.303415 22 6 0 2.404309 -1.311071 2.387672 23 6 0 -5.698471 -0.778914 -1.090290 24 6 0 3.943161 -0.575761 0.505414 25 6 0 -2.782865 3.642506 -0.414571 26 6 0 5.141586 -0.713975 1.215394 27 6 0 3.975165 -0.026242 -0.781538 28 6 0 6.343826 -0.303497 0.662320 29 6 0 5.172804 0.385626 -1.344641 30 6 0 6.363290 0.250370 -0.622613 31 6 0 7.607160 0.675809 -1.200148 32 1 0 -1.539509 -2.010867 1.044098 33 1 0 -0.290334 1.069783 1.080954 34 1 0 -1.705031 0.422720 1.945141 35 1 0 -0.146077 -2.170474 -1.674229 36 1 0 -1.805649 -2.709211 -1.339295 37 1 0 -0.434455 -3.531933 -0.572743 38 1 0 -0.993023 1.173792 -1.371695 39 1 0 -2.753556 -0.004776 -2.537703 40 1 0 -5.985372 -1.226433 1.003841 41 1 0 -5.166821 -0.304935 -3.111222 42 1 0 -3.589806 2.111633 2.214396 43 1 0 3.087510 -1.316020 3.223792 44 1 0 -2.853491 4.391703 -1.189551 45 1 0 5.144380 -1.157905 2.205007 46 1 0 3.046701 0.073329 -1.331476 47 1 0 7.268802 -0.414906 1.216609 48 1 0 5.191312 0.813093 -2.340780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441148 0.000000 3 F 8.740258 4.676584 0.000000 4 O 4.606250 4.266449 6.290062 0.000000 5 N 5.064253 3.476594 6.088340 2.960450 0.000000 6 N 2.560556 5.322819 8.700322 3.096338 4.793310 7 N 5.959198 4.617081 6.404823 2.831951 1.352905 8 N 7.145797 4.666850 5.975209 4.777039 2.188951 9 N 9.352721 12.792174 15.732399 9.468402 11.012881 10 C 3.850641 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367303 2.390661 3.829337 12 C 3.656295 2.929384 6.373152 2.405145 1.448424 13 C 5.007413 2.370958 4.132677 2.418573 2.855252 14 C 3.925561 4.156382 6.407268 2.810197 5.017722 15 C 1.747183 4.154114 7.831119 3.018337 4.303532 16 C 5.225522 1.354072 3.587092 3.732832 3.355522 17 C 6.241875 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237515 9.954121 4.363758 5.632695 19 C 6.530951 2.334156 2.342795 4.862820 4.386410 20 C 7.387512 4.108576 2.353183 4.131898 4.601750 21 C 5.927768 3.531197 5.813431 4.191330 1.341984 22 C 1.717087 5.994499 10.133613 5.113840 5.846547 23 C 7.486024 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608526 11.105654 5.143456 6.575815 25 C 7.091306 5.150877 6.302535 4.039187 2.087819 26 C 4.712210 8.711654 12.413313 6.524682 7.753844 27 C 4.967134 8.001370 11.024525 4.821941 6.575546 28 C 6.085796 9.976397 13.509502 7.435457 8.754295 29 C 6.286279 9.360147 12.239941 5.990083 7.726039 30 C 6.763712 10.269460 13.432742 7.207892 8.743575 31 C 8.195602 11.661068 14.692513 8.434394 9.979297 32 H 2.780063 2.385508 6.064980 3.302415 4.078471 33 H 3.339758 3.898904 7.421390 2.560745 2.075090 34 H 3.322118 2.307352 6.397364 3.349850 2.059537 35 H 4.385152 4.997579 6.963306 2.516112 5.191646 36 H 4.794227 3.979465 5.480738 3.095361 5.152746 37 H 3.836538 4.676234 7.098088 3.839074 5.928339 38 H 5.209736 4.580992 6.364573 0.972290 2.492702 39 H 6.446266 4.490478 4.494808 2.323298 3.870453 40 H 6.937746 2.571416 2.606653 5.834597 5.070311 41 H 8.340400 5.191427 2.595570 4.751840 5.414039 42 H 5.801116 3.097579 5.820396 4.844241 2.129021 43 H 2.454607 6.801178 11.090884 6.153112 6.660134 44 H 8.040615 6.154520 6.757727 4.641764 3.128502 45 H 4.447791 8.705715 12.659867 7.039016 8.048866 46 H 4.889546 7.363834 10.092871 3.864644 5.861435 47 H 6.789965 10.845346 14.507985 8.483654 9.690514 48 H 7.106668 9.822361 12.349216 6.127822 7.988390 6 7 8 9 10 6 N 0.000000 7 N 5.121813 0.000000 8 N 6.964972 2.256122 0.000000 9 N 7.608766 10.655502 12.722016 0.000000 10 C 3.195926 2.982547 4.421959 10.311345 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558917 12 C 3.528831 2.427909 3.602809 10.310091 1.548844 13 C 4.646943 3.363322 4.198162 11.761068 1.535929 14 C 3.029323 5.405039 6.924158 10.111808 2.552272 15 C 1.295592 4.928675 6.478726 8.865632 2.544698 16 C 5.504942 4.192104 4.362495 12.865844 2.575323 17 C 5.470285 3.664811 4.528343 12.151153 2.546784 18 C 1.378549 6.013129 7.780652 6.865787 4.402713 19 C 6.837843 5.089859 4.836099 14.165628 3.864744 20 C 6.809660 4.652805 4.986148 13.508525 3.841014 21 C 6.030320 2.199810 1.321419 12.254503 3.531821 22 C 2.312847 6.490442 7.962310 7.771450 4.785394 23 C 7.377149 5.258670 5.110338 14.434662 4.329455 24 C 2.455485 6.715994 8.641009 5.390403 5.502314 25 C 6.431183 1.322215 1.354708 11.759671 4.084251 26 C 3.734871 7.945935 9.785781 4.831993 6.806067 27 C 2.833243 6.435726 8.537348 4.834921 5.525468 28 C 4.871060 8.785971 10.706658 3.509047 7.895129 29 C 4.216242 7.442462 9.574749 3.511966 6.817210 30 C 5.065679 8.563193 10.612064 2.595417 7.902028 31 C 6.467326 9.690521 11.755260 1.159536 9.222264 32 H 3.326909 4.964703 5.975086 10.935296 2.142043 33 H 2.936168 2.715480 4.201363 9.316553 2.161850 34 H 3.957978 3.303872 3.918312 10.946927 2.197092 35 H 2.795686 5.325160 7.103159 9.321145 2.823310 36 H 4.062472 5.509107 6.830702 11.069843 2.769264 37 H 3.273236 6.411136 7.882496 10.185857 3.500099 38 H 3.756152 2.001383 4.092851 9.610898 1.934247 39 H 5.236985 3.572332 4.858630 11.445093 2.706873 40 H 7.574281 5.905843 5.351403 15.008548 4.727035 41 H 7.550148 5.245221 5.600187 13.917822 4.710083 42 H 6.351560 3.227485 2.150390 12.850349 3.920033 43 H 3.354874 7.336284 8.706467 7.738174 5.801574 44 H 7.157111 2.100975 2.148626 11.960682 4.924213 45 H 4.091570 8.405204 10.096587 5.634337 7.117408 46 H 2.458067 5.626290 7.795110 5.655194 4.718239 47 H 5.835740 9.765864 11.626208 3.488178 8.885235 48 H 4.848434 7.527477 9.715814 3.493030 7.128417 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082935 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863939 4.489800 17 C 3.555959 3.645978 1.394717 3.616387 4.904883 18 C 3.670941 4.385947 5.882260 4.290346 2.217115 19 C 4.451206 4.387506 2.448527 4.884600 5.827834 20 C 4.733975 4.805458 2.437880 4.682196 6.159808 21 C 4.826382 2.529662 3.451430 6.031447 5.402817 22 C 3.915480 4.530429 6.172731 4.771732 2.436427 23 C 5.072798 5.079144 2.793636 5.204044 6.524030 24 C 4.935869 5.490870 7.009855 5.344595 3.583562 25 C 5.611927 3.472435 4.080327 6.529031 6.168006 26 C 6.158717 6.669440 8.315889 6.586321 4.723247 27 C 5.211498 5.672469 6.991385 5.420229 4.117481 28 C 7.349478 7.778502 9.410138 7.667377 5.971332 29 C 6.572350 6.939381 8.257698 6.687194 5.502446 30 C 7.529361 7.897875 9.386772 7.713451 6.299076 31 C 8.909713 9.220014 10.687371 9.026546 7.716496 32 H 1.094018 2.828861 2.627416 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173572 2.617415 34 H 2.742321 1.089220 2.867183 4.223690 3.050076 35 H 2.163913 4.176490 3.550943 1.090368 2.747190 36 H 2.171227 4.247192 2.714194 1.092635 3.446216 37 H 2.164487 4.705739 4.023710 1.092572 2.726988 38 H 3.221839 2.417876 2.722721 3.769858 3.749318 39 H 3.734438 3.886457 2.127910 3.601465 4.925730 40 H 5.168282 5.065819 3.424042 5.673235 6.472392 41 H 5.612473 5.716067 3.422344 5.377187 7.015081 42 H 4.980530 2.865937 3.743289 6.268888 5.552629 43 H 4.951116 5.401034 7.171641 5.816148 3.496374 44 H 6.468723 4.455439 4.879420 7.253234 7.020774 45 H 6.341742 6.891256 8.599827 6.866361 4.849568 46 H 4.559774 5.025154 6.126389 4.693567 3.710012 47 H 8.288351 8.705804 10.403387 8.627835 6.867910 48 H 7.036808 7.339218 8.491994 7.036316 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621689 6.789942 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487645 4.161117 6.813692 4.212250 4.793785 22 C 6.644314 7.271888 1.367388 7.998524 8.540139 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888425 7.760678 1.475648 9.242655 9.133603 25 C 4.662730 4.193656 7.295975 5.277355 4.855283 26 C 9.112954 9.125326 2.510954 10.478904 10.492745 27 C 8.055408 7.514502 2.481610 9.363035 8.893295 28 C 10.298857 10.110876 3.780989 11.657803 11.491547 29 C 9.372038 8.678046 3.761301 10.661661 10.045532 30 C 10.417468 9.913667 4.270407 11.743420 11.291774 31 C 11.764017 11.132004 5.706262 13.075041 12.499808 32 H 2.754741 3.832057 4.311445 3.978486 4.800764 33 H 4.136268 4.474363 3.591163 5.461129 5.727016 34 H 2.925697 4.169654 4.659783 4.208705 5.169073 35 H 4.587807 3.832086 4.098139 5.611662 4.994771 36 H 3.412828 2.987134 5.353034 4.197485 3.843646 37 H 4.583991 4.616386 4.323881 5.549644 5.573307 38 H 4.000692 2.892915 4.896593 5.052337 4.206132 39 H 3.348493 1.083080 6.577573 3.865397 2.147660 40 H 2.151835 3.864704 8.638630 1.082374 3.408568 41 H 3.837791 2.163607 8.896304 3.398124 1.083080 42 H 3.383808 4.640791 7.060577 4.035269 5.154158 43 H 7.560150 8.308709 2.211073 8.903837 9.563799 44 H 5.548153 4.734373 8.026711 6.045164 5.287502 45 H 9.254174 9.528919 2.741254 10.620371 10.868865 46 H 7.274297 6.540502 2.666888 8.539903 7.911078 47 H 11.240567 11.147389 4.656993 12.607115 12.525796 48 H 9.695877 8.747330 4.628862 10.931731 10.082730 21 22 23 24 25 21 C 0.000000 22 C 6.862499 0.000000 23 C 4.793714 8.833711 0.000000 24 C 7.811177 2.540008 9.774897 0.000000 25 C 2.087925 7.700472 5.339130 7.992471 0.000000 26 C 8.931686 3.037013 11.082745 1.399785 9.188724 27 C 7.878828 3.763278 9.707785 1.399728 7.698400 28 C 9.957220 4.417220 12.178447 2.421144 10.001357 29 C 9.021428 4.947070 10.936429 2.420534 8.646674 30 C 9.999480 5.212816 12.114629 2.794989 9.757153 31 C 11.228803 6.624938 13.385369 4.230869 10.833792 32 H 4.830907 4.224761 4.834283 5.692924 5.969446 33 H 3.244510 3.825843 6.113913 4.578378 3.881780 34 H 2.647958 4.482023 5.158035 5.913700 4.134851 35 H 6.334689 4.872585 5.753825 4.900594 6.506162 36 H 6.022780 5.793861 4.352253 6.403388 6.492640 37 H 6.910361 4.664211 5.962955 5.391187 7.550671 38 H 3.711069 5.643513 5.102302 5.563307 3.195962 39 H 4.619202 7.250468 3.371472 7.377845 4.220334 40 H 4.692913 8.503463 2.160548 9.962307 5.997875 41 H 5.606974 9.411278 2.142773 9.805365 5.342047 42 H 1.080417 6.904660 4.870594 8.178527 3.147410 43 H 7.598919 1.079762 9.802717 2.944436 8.502116 44 H 3.131663 8.541815 5.902461 8.587379 1.080221 45 H 9.148740 2.750421 11.338873 2.161119 9.630543 46 H 7.193451 4.020110 8.789910 2.144556 6.896636 47 H 10.856458 5.083089 13.175904 3.404638 10.961722 48 H 9.290719 5.885382 11.076353 3.404059 8.677752 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138674 8.075136 7.516940 8.387214 33 H 5.718883 4.781697 6.787726 6.016432 6.916957 34 H 6.978593 6.316721 8.182732 7.624214 8.468817 35 H 6.199250 4.730673 7.145901 5.910395 7.024119 36 H 7.666256 6.397440 8.729712 7.633928 8.718046 37 H 6.498504 5.637217 7.608763 6.883636 7.779309 38 H 6.920269 5.145023 7.755576 6.216057 7.451790 39 H 8.770517 6.954154 9.648406 8.025147 9.319311 40 H 11.140761 10.190208 12.368409 11.516031 12.542558 41 H 11.187054 9.438274 12.113406 10.512161 11.808683 42 H 9.231428 8.412783 10.340156 9.614009 10.515562 43 H 2.935192 4.300480 4.264966 5.302323 5.289532 44 H 9.786366 8.143418 10.491185 8.971851 10.120331 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229766 3.324486 0.000000 34 H 9.832283 2.600312 1.779572 0.000000 35 H 8.272772 3.058828 4.255715 4.717502 0.000000 36 H 10.003934 2.497814 4.736516 4.539452 1.776682 37 H 9.097598 2.479709 4.891960 4.857301 1.774825 38 H 8.616297 4.034446 2.553444 3.474545 3.463086 39 H 10.468843 4.281076 4.507418 4.623640 3.497825 40 H 13.900827 4.514715 6.141011 4.682635 6.493122 41 H 12.953326 5.773585 6.576041 6.170922 5.545544 42 H 11.793758 4.750613 3.640969 2.545055 6.731799 43 H 6.630676 5.161703 4.657643 5.256102 5.931003 44 H 11.101045 6.907144 4.770757 5.186336 7.115277 45 H 4.585070 6.837369 5.980151 7.034226 6.637974 46 H 4.601958 5.569609 4.236572 5.782494 3.917392 47 H 2.672986 8.953390 7.704754 9.042237 8.149809 48 H 2.675109 8.045875 6.467039 8.129025 6.150910 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967256 4.805639 0.000000 39 H 3.106232 4.656193 2.418279 0.000000 40 H 5.015874 6.213986 6.027254 4.947688 0.000000 41 H 4.496414 6.265196 4.757434 2.498573 4.295687 42 H 6.249197 7.040896 4.525801 5.268866 4.283324 43 H 6.834161 5.632778 6.630868 8.308564 9.340952 44 H 7.179371 8.307598 3.721487 4.599622 6.795814 45 H 7.954341 6.668981 7.476451 9.284417 11.194591 46 H 5.593558 5.068731 4.187124 5.924868 9.419205 47 H 9.702687 8.500459 8.802331 10.710309 13.280699 48 H 7.897282 7.324921 6.270186 7.989281 11.843328 41 42 43 44 45 41 H 0.000000 42 H 6.057144 0.000000 43 H 10.454123 7.573258 0.000000 44 H 5.576982 4.162660 9.346186 0.000000 45 H 11.632313 9.326091 2.300791 10.309564 0.000000 46 H 8.412641 7.795583 4.762607 7.313054 4.292191 47 H 13.167647 11.193227 4.724827 11.460973 2.458078 48 H 10.446746 9.977167 6.318510 8.879788 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0777262809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0355427482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 316 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 -0.000001436 -0.000000869 2 9 0.000000036 -0.000000984 -0.000000394 3 9 -0.000000012 0.000000731 -0.000000366 4 8 -0.000000070 0.000000736 0.000000166 5 7 0.000000311 -0.000000354 0.000000959 6 7 0.000000203 0.000000026 -0.000000662 7 7 -0.000000386 0.000000097 0.000001589 8 7 -0.000000158 -0.000000093 0.000001918 9 7 0.000000113 0.000001008 0.000000446 10 6 0.000000037 0.000000045 -0.000000072 11 6 -0.000000006 -0.000000198 -0.000000837 12 6 -0.000000087 -0.000000499 0.000000512 13 6 0.000000017 0.000000251 -0.000000156 14 6 -0.000000015 0.000000491 -0.000001323 15 6 -0.000000199 -0.000000570 -0.000000641 16 6 0.000000025 -0.000000280 -0.000000279 17 6 -0.000000086 0.000000938 -0.000000126 18 6 0.000000136 -0.000000600 -0.000000291 19 6 -0.000000059 -0.000000118 -0.000000406 20 6 0.000000035 0.000001127 -0.000000112 21 6 0.000000101 -0.000000844 0.000001578 22 6 0.000000064 -0.000001386 -0.000000870 23 6 -0.000000009 0.000000595 -0.000000354 24 6 -0.000000109 -0.000000285 -0.000000353 25 6 0.000000280 0.000000175 0.000002121 26 6 -0.000000041 -0.000000786 -0.000000418 27 6 0.000000014 0.000000469 0.000000066 28 6 0.000000109 -0.000000356 -0.000000358 29 6 0.000000050 0.000000833 0.000000306 30 6 0.000000144 0.000000404 0.000000074 31 6 -0.000000437 0.000000468 0.000000527 32 1 0.000000027 -0.000000630 -0.000001001 33 1 -0.000000010 -0.000000608 0.000000637 34 1 0.000000042 -0.000001121 0.000000362 35 1 0.000000022 0.000000898 -0.000001132 36 1 -0.000000010 0.000000751 -0.000001412 37 1 -0.000000027 0.000000293 -0.000001852 38 1 0.000000002 0.000000703 0.000000736 39 1 -0.000000043 0.000001319 0.000000103 40 1 0.000000000 -0.000000551 -0.000000512 41 1 -0.000000024 0.000001655 -0.000000027 42 1 -0.000000003 -0.000001237 0.000001384 43 1 0.000000006 -0.000001798 -0.000000764 44 1 -0.000000046 0.000000630 0.000002520 45 1 0.000000040 -0.000001308 -0.000000705 46 1 -0.000000006 0.000000789 0.000000089 47 1 -0.000000010 -0.000000751 -0.000000297 48 1 -0.000000060 0.000001358 0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002520 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000761 RMS 0.000000154 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 199 220 DE= -3.64D-11 DEPred=-3.96D-11 R= 9.18D-01 Trust test= 9.18D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00256 0.00363 0.00486 0.00525 0.00599 Eigenvalues --- 0.01110 0.01142 0.01323 0.01533 0.01766 Eigenvalues --- 0.01837 0.01909 0.01979 0.02000 0.02110 Eigenvalues --- 0.02150 0.02168 0.02179 0.02186 0.02206 Eigenvalues --- 0.02214 0.02232 0.02241 0.02264 0.02278 Eigenvalues --- 0.02287 0.02302 0.02376 0.02489 0.02521 Eigenvalues --- 0.02602 0.03019 0.03423 0.03906 0.04839 Eigenvalues --- 0.05035 0.05374 0.05533 0.05606 0.05687 Eigenvalues --- 0.05798 0.06178 0.06496 0.07197 0.08078 Eigenvalues --- 0.08288 0.08399 0.09246 0.09715 0.12313 Eigenvalues --- 0.13501 0.14278 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15989 0.15996 0.16005 Eigenvalues --- 0.16025 0.16041 0.16122 0.16513 0.16940 Eigenvalues --- 0.17612 0.19287 0.21268 0.21849 0.21946 Eigenvalues --- 0.22476 0.22799 0.22850 0.23550 0.23818 Eigenvalues --- 0.24250 0.24316 0.24552 0.24895 0.25291 Eigenvalues --- 0.25645 0.25900 0.26596 0.27028 0.27208 Eigenvalues --- 0.28352 0.29165 0.29831 0.31399 0.31444 Eigenvalues --- 0.32476 0.33178 0.34013 0.34100 0.34431 Eigenvalues --- 0.34568 0.34645 0.34839 0.34863 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35644 0.35652 Eigenvalues --- 0.35779 0.35911 0.36140 0.36354 0.36782 Eigenvalues --- 0.37486 0.39016 0.41788 0.42502 0.42809 Eigenvalues --- 0.43032 0.43989 0.44260 0.45995 0.46295 Eigenvalues --- 0.46813 0.47186 0.47528 0.47859 0.48391 Eigenvalues --- 0.48894 0.49596 0.49913 0.50869 0.51672 Eigenvalues --- 0.53013 0.53598 0.55235 0.56340 0.61205 Eigenvalues --- 0.63838 0.67376 1.28275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.97287190D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55955007D-03 Quartic linear search produced a step of -0.24338. Iteration 1 RMS(Cart)= 0.00003368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 -0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 0.00000 1.93329 A22 1.89782 0.00000 -0.00000 0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 -0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 0.00000 0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 0.00000 0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 -0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 0.00000 -0.00000 0.00000 1.92930 A55 2.14067 0.00000 -0.00000 0.00000 -0.00000 2.14067 A56 2.21321 0.00000 -0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 0.00000 -0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 -0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 -0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 -0.00000 0.00000 0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 -0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 -0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 -0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 -0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 -0.00000 0.00000 0.00000 2.09284 A83 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74198 0.00000 0.00000 -0.00000 -0.00000 -0.74198 D7 1.37385 0.00000 0.00000 -0.00000 -0.00000 1.37385 D8 3.03543 0.00000 0.00000 -0.00001 -0.00000 3.03542 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 -0.00000 0.00000 -1.03352 D11 1.04953 0.00000 0.00000 -0.00000 -0.00000 1.04953 D12 3.11568 0.00000 0.00000 -0.00000 -0.00000 3.11568 D13 1.96259 0.00000 0.00000 -0.00001 -0.00001 1.96259 D14 -2.23755 0.00000 0.00000 -0.00001 -0.00001 -2.23755 D15 -0.17140 0.00000 0.00000 -0.00001 -0.00001 -0.17140 D16 -0.01814 -0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 -0.00000 0.00000 0.00000 3.12770 D18 -3.02637 -0.00000 -0.00000 0.00001 0.00001 -3.02636 D19 0.11947 0.00000 -0.00000 0.00001 0.00001 0.11948 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D22 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D23 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 0.00000 -0.00000 0.00000 0.00000 0.01559 D27 -3.13047 -0.00000 -0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D29 3.13915 -0.00000 -0.00000 0.00000 0.00000 3.13915 D30 -0.90221 0.00000 0.00000 0.00002 0.00002 -0.90219 D31 1.26399 0.00000 0.00000 0.00001 0.00001 1.26401 D32 -2.97266 0.00000 0.00000 0.00002 0.00002 -2.97264 D33 -2.97260 0.00000 -0.00000 0.00002 0.00002 -2.97259 D34 -0.80640 0.00000 -0.00000 0.00002 0.00002 -0.80639 D35 1.24013 0.00000 -0.00000 0.00002 0.00002 1.24015 D36 1.19358 0.00000 -0.00000 0.00002 0.00002 1.19359 D37 -2.92340 -0.00000 -0.00000 0.00001 0.00001 -2.92339 D38 -0.87687 0.00000 -0.00000 0.00002 0.00002 -0.87686 D39 1.23723 -0.00000 -0.00000 -0.00000 -0.00000 1.23723 D40 -0.84653 0.00000 -0.00000 -0.00000 -0.00000 -0.84653 D41 -2.95256 0.00000 -0.00000 -0.00000 -0.00000 -2.95256 D42 -2.99179 -0.00000 -0.00000 -0.00000 -0.00000 -2.99179 D43 1.20763 -0.00000 -0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 -0.00000 -0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 -0.00000 -0.00000 0.00000 -0.00000 -0.88317 D46 -2.96693 0.00000 -0.00000 -0.00000 -0.00000 -2.96694 D47 1.21022 -0.00000 -0.00000 -0.00000 -0.00000 1.21022 D48 -3.05756 0.00000 0.00000 0.00000 0.00000 -3.05756 D49 0.08103 0.00000 0.00000 0.00000 0.00000 0.08104 D50 1.16396 0.00000 0.00000 0.00000 0.00000 1.16396 D51 -1.98063 0.00000 0.00000 0.00000 0.00000 -1.98062 D52 -0.95431 -0.00000 0.00000 0.00000 0.00000 -0.95431 D53 2.18428 -0.00000 0.00000 0.00000 0.00000 2.18428 D54 1.11752 0.00000 -0.00001 0.00007 0.00006 1.11758 D55 -0.98369 0.00000 -0.00001 0.00007 0.00006 -0.98363 D56 -3.07387 0.00000 -0.00001 0.00007 0.00006 -3.07381 D57 -1.06754 -0.00000 -0.00001 0.00007 0.00006 -1.06747 D58 3.11444 -0.00000 -0.00001 0.00007 0.00006 3.11450 D59 1.02426 -0.00000 -0.00001 0.00007 0.00006 1.02433 D60 -3.12310 0.00000 -0.00001 0.00007 0.00007 -3.12304 D61 1.05887 0.00000 -0.00001 0.00007 0.00007 1.05894 D62 -1.03130 0.00000 -0.00001 0.00007 0.00007 -1.03124 D63 1.92798 0.00000 0.00000 0.00001 0.00001 1.92799 D64 -1.21766 0.00000 0.00000 0.00001 0.00001 -1.21765 D65 -2.17882 0.00000 0.00000 0.00000 0.00001 -2.17882 D66 0.95872 0.00000 0.00000 0.00000 0.00001 0.95873 D67 -0.10689 0.00000 0.00000 0.00000 0.00001 -0.10688 D68 3.03066 0.00000 0.00000 0.00000 0.00001 3.03067 D69 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D70 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D71 -3.13978 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 -0.00000 -0.00000 0.00000 0.00000 -3.13606 D74 0.01367 0.00000 -0.00000 0.00000 0.00000 0.01367 D75 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D77 3.13821 0.00000 -0.00000 0.00000 0.00000 3.13822 D78 -0.00156 -0.00000 -0.00000 0.00000 0.00000 -0.00155 D79 0.00311 0.00000 -0.00000 0.00000 0.00000 0.00311 D80 -3.13666 0.00000 -0.00000 0.00000 0.00000 -3.13666 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 -0.00000 0.00000 0.00000 3.13415 D84 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12280 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 -0.00000 -0.00000 -0.00000 3.13062 D88 0.00357 -0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93453 0.00000 0.00000 0.00002 0.00002 -2.93451 D90 0.20895 0.00000 0.00000 0.00002 0.00002 0.20897 D91 0.22282 0.00000 0.00000 0.00002 0.00002 0.22284 D92 -2.91689 0.00000 0.00000 0.00002 0.00003 -2.91686 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 0.00000 0.00000 3.14061 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 -0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 0.00000 -0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.603540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719717 2.594763 2 9 0 -3.548494 -0.954829 1.778537 3 9 0 -6.994541 -0.945071 -1.382967 4 8 0 -0.814697 0.222576 -1.278039 5 7 0 -2.097940 2.014389 0.698563 6 7 0 1.549810 -1.063092 0.252814 7 7 0 -1.832676 2.723068 -0.422936 8 7 0 -3.638123 3.568445 0.633371 9 7 0 8.612148 1.019716 -1.665159 10 6 0 -1.509663 -0.228791 -0.144033 11 6 0 -0.881545 -1.592055 0.276922 12 6 0 -1.347325 0.810985 0.992380 13 6 0 -2.997375 -0.431840 -0.467390 14 6 0 -0.813227 -2.562907 -0.906244 15 6 0 0.483070 -1.423739 0.893563 16 6 0 -3.942577 -0.781197 0.494768 17 6 0 -3.470316 -0.266429 -1.769005 18 6 0 2.649740 -0.992361 1.080793 19 6 0 -5.287165 -0.959084 0.221202 20 6 0 -4.810830 -0.435689 -2.096692 21 6 0 -3.181643 2.524967 1.303392 22 6 0 2.404305 -1.311094 2.387667 23 6 0 -5.698483 -0.778907 -1.090254 24 6 0 3.943156 -0.575762 0.505418 25 6 0 -2.782849 3.642498 -0.414606 26 6 0 5.141584 -0.714005 1.215389 27 6 0 3.975157 -0.026203 -0.781516 28 6 0 6.343823 -0.303515 0.662323 29 6 0 5.172795 0.385678 -1.344611 30 6 0 6.363284 0.250395 -0.622593 31 6 0 7.607152 0.675846 -1.200119 32 1 0 -1.539512 -2.010879 1.044087 33 1 0 -0.290314 1.069777 1.080919 34 1 0 -1.705006 0.422729 1.945125 35 1 0 -0.146024 -2.170514 -1.674209 36 1 0 -1.805637 -2.709169 -1.339349 37 1 0 -0.434518 -3.531962 -0.572740 38 1 0 -0.993029 1.173770 -1.371724 39 1 0 -2.753577 -0.004802 -2.537705 40 1 0 -5.985366 -1.226403 1.003884 41 1 0 -5.166851 -0.304952 -3.111197 42 1 0 -3.589773 2.111651 2.214381 43 1 0 3.087506 -1.316047 3.223788 44 1 0 -2.853478 4.391688 -1.189593 45 1 0 5.144379 -1.157969 2.204987 46 1 0 3.046691 0.073388 -1.331447 47 1 0 7.268801 -0.414946 1.216603 48 1 0 5.191301 0.813178 -2.340736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441132 0.000000 3 F 8.740246 4.676584 0.000000 4 O 4.606265 4.266448 6.290062 0.000000 5 N 5.064265 3.476594 6.088339 2.960449 0.000000 6 N 2.560557 5.322805 8.700325 3.096344 4.793293 7 N 5.959215 4.617082 6.404823 2.831950 1.352905 8 N 7.145807 4.666846 5.975197 4.777035 2.188951 9 N 9.352720 12.792149 15.732411 9.468406 11.012835 10 C 3.850647 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126263 6.367303 2.390660 3.829338 12 C 3.656306 2.929383 6.373151 2.405144 1.448424 13 C 5.007410 2.370957 4.132677 2.418573 2.855252 14 C 3.925557 4.156398 6.407285 2.810186 5.017721 15 C 1.747183 4.154102 7.831116 3.018345 4.303529 16 C 5.225511 1.354072 3.587092 3.732832 3.355521 17 C 6.241874 3.614563 3.609674 2.744537 3.629661 18 C 2.536185 6.237496 9.954120 4.363769 5.632682 19 C 6.530938 2.334157 2.342795 4.862820 4.386408 20 C 7.387507 4.108576 2.353183 4.131898 4.601751 21 C 5.927775 3.531194 5.813423 4.191327 1.341984 22 C 1.717087 5.994479 10.133605 5.113855 5.846547 23 C 7.486013 3.589341 1.339051 4.988947 4.895537 24 C 3.984184 7.608505 11.105657 5.143465 6.575791 25 C 7.091321 5.150875 6.302529 4.039184 2.087819 26 C 4.712210 8.711635 12.413314 6.524695 7.753834 27 C 4.967132 8.001346 11.024534 4.821943 6.575496 28 C 6.085795 9.976376 13.509506 7.435468 8.754275 29 C 6.286278 9.360122 12.239952 5.990083 7.725984 30 C 6.763711 10.269436 13.432751 7.207898 8.743536 31 C 8.195600 11.661044 14.692524 8.434399 9.979254 32 H 2.780062 2.385512 6.064971 3.302415 4.078481 33 H 3.339778 3.898902 7.421389 2.560744 2.075090 34 H 3.322121 2.307350 6.397363 3.349850 2.059537 35 H 4.385114 4.997614 6.963385 2.516138 5.191670 36 H 4.794242 3.979506 5.480754 3.095294 5.152720 37 H 3.836549 4.676213 7.098055 3.839080 5.928338 38 H 5.209754 4.580991 6.364571 0.972290 2.492700 39 H 6.446271 4.490477 4.494808 2.323298 3.870455 40 H 6.937728 2.571416 2.606653 5.834597 5.070309 41 H 8.340397 5.191427 2.595570 4.751841 5.414040 42 H 5.801118 3.097574 5.820387 4.844238 2.129021 43 H 2.454608 6.801156 11.090874 6.153129 6.660136 44 H 8.040632 6.154518 6.757721 4.641761 3.128502 45 H 4.447791 8.705698 12.659863 7.039032 8.048873 46 H 4.889545 7.363810 10.092882 3.864638 5.861369 47 H 6.789964 10.845327 14.507988 8.483668 9.690503 48 H 7.106666 9.822335 12.349231 6.127818 7.988321 6 7 8 9 10 6 N 0.000000 7 N 5.121802 0.000000 8 N 6.964956 2.256122 0.000000 9 N 7.608766 10.655462 12.721965 0.000000 10 C 3.195923 2.982548 4.421956 10.311336 0.000000 11 C 2.488347 4.473783 5.861445 10.036096 1.558918 12 C 3.528812 2.427910 3.602809 10.310053 1.548845 13 C 4.646942 3.363323 4.198156 11.761067 1.535929 14 C 3.029324 5.405033 6.924155 10.111816 2.552271 15 C 1.295592 4.928677 6.478722 8.865632 2.544699 16 C 5.504936 4.192104 4.362487 12.865834 2.575323 17 C 5.470291 3.664813 4.528336 12.151168 2.546784 18 C 1.378549 6.013124 7.780640 6.865786 4.402712 19 C 6.837840 5.089858 4.836088 14.165624 3.864744 20 C 6.809666 4.652806 4.986138 13.508544 3.841014 21 C 6.030301 2.199810 1.321419 12.254451 3.531818 22 C 2.312848 6.490451 7.962311 7.771447 4.785398 23 C 7.377151 5.258669 5.110326 14.434671 4.329455 24 C 2.455485 6.715978 8.640985 5.390402 5.502310 25 C 6.431171 1.322214 1.354708 11.759626 4.084249 26 C 3.734869 7.945934 9.785774 4.831994 6.806067 27 C 2.833246 6.435681 8.537297 4.834920 5.525458 28 C 4.871058 8.785961 10.706641 3.509047 7.895127 29 C 4.216245 7.442412 9.574690 3.511966 6.817199 30 C 5.065680 8.563161 10.612023 2.595417 7.902021 31 C 6.467327 9.690484 11.755213 1.159536 9.222257 32 H 3.326909 4.964711 5.975091 10.935297 2.142045 33 H 2.936144 2.715480 4.201365 9.316505 2.161850 34 H 3.957955 3.303872 3.918312 10.946881 2.197093 35 H 2.795649 5.325187 7.103192 9.321117 2.823339 36 H 4.062460 5.509059 6.830671 11.069823 2.769234 37 H 3.273289 6.411138 7.882485 10.185937 3.500096 38 H 3.756155 2.001382 4.092847 9.610893 1.934247 39 H 5.236995 3.572335 4.858625 11.445116 2.706873 40 H 7.574275 5.905842 5.351392 15.008539 4.727034 41 H 7.550157 5.245223 5.600179 13.917851 4.710083 42 H 6.351539 3.227485 2.150390 12.850293 3.920030 43 H 3.354874 7.336296 8.706470 7.738169 5.801578 44 H 7.157102 2.100975 2.148626 11.960641 4.924212 45 H 4.091565 8.405220 10.096599 5.634338 7.117412 46 H 2.458073 5.626225 7.795041 5.655193 4.718223 47 H 5.835738 9.765864 11.626201 3.488179 8.885236 48 H 4.848437 7.527409 9.715737 3.493030 7.128403 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908091 3.082944 0.000000 15 C 1.506901 2.890347 3.866466 2.493470 0.000000 16 C 3.174093 3.085124 1.393272 3.863956 4.489794 17 C 3.555958 3.645978 1.394717 3.616391 4.904885 18 C 3.670941 4.385932 5.882258 4.290346 2.217115 19 C 4.451208 4.387505 2.448527 4.884619 5.827829 20 C 4.733974 4.805458 2.437880 4.682206 6.159809 21 C 4.826382 2.529661 3.451425 6.031447 5.402811 22 C 3.915481 4.530427 6.172730 4.771729 2.436427 23 C 5.072798 5.079143 2.793635 5.204060 6.524028 24 C 4.935869 5.490847 7.009854 5.344597 3.583562 25 C 5.611926 3.472435 4.080323 6.529025 6.168006 26 C 6.158715 6.669428 8.315889 6.586314 4.723245 27 C 5.211500 5.672425 6.991382 5.420244 4.117483 28 C 7.349476 7.778483 9.410138 7.667373 5.971331 29 C 6.572353 6.939336 8.257695 6.687210 5.502448 30 C 7.529362 7.897841 9.386771 7.713458 6.299076 31 C 8.909714 9.219978 10.687370 9.026554 7.716496 32 H 1.094018 2.828873 2.627412 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173565 2.617412 34 H 2.742324 1.089221 2.867183 4.223695 3.050067 35 H 2.163913 4.176500 3.551001 1.090368 2.747159 36 H 2.171227 4.247174 2.714181 1.092635 3.446216 37 H 2.164486 4.705742 4.023692 1.092572 2.727016 38 H 3.221839 2.417876 2.722720 3.769847 3.749326 39 H 3.734435 3.886457 2.127910 3.601461 4.925735 40 H 5.168284 5.065817 3.424042 5.673257 6.472385 41 H 5.612471 5.716068 3.422344 5.377194 7.015083 42 H 4.980530 2.865936 3.743284 6.268891 5.552621 43 H 4.951117 5.401035 7.171639 5.816145 3.496374 44 H 6.468722 4.455439 4.879416 7.253227 7.020776 45 H 6.341737 6.891257 8.599828 6.866344 4.849564 46 H 4.559779 5.025097 6.126385 4.693593 3.710015 47 H 8.288348 8.705792 10.403389 8.627827 6.867908 48 H 7.036813 7.339162 8.491991 7.036339 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621680 6.789949 0.000000 19 C 1.383619 2.782380 7.983387 0.000000 20 C 2.754797 1.390326 8.128124 2.423525 0.000000 21 C 3.487638 4.161112 6.813676 4.212241 4.793779 22 C 6.644303 7.271892 1.367388 7.998512 8.540140 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888416 7.760687 1.475648 9.242649 9.133613 25 C 4.662726 4.193652 7.295969 5.277349 4.855279 26 C 9.112946 9.125335 2.510953 10.478897 10.492754 27 C 8.055397 7.514513 2.481610 9.363030 8.893309 28 C 10.298848 10.110887 3.780989 11.657797 11.491558 29 C 9.372028 8.678059 3.761301 10.661657 10.045548 30 C 10.417458 9.913680 4.270407 11.743415 11.291789 31 C 11.764007 11.132017 5.706261 13.075037 12.499826 32 H 2.754739 3.832048 4.311445 3.978482 4.800754 33 H 4.136267 4.474363 3.591146 5.461128 5.727016 34 H 2.925696 4.169655 4.659760 4.208703 5.169072 35 H 4.587862 3.832159 4.098094 5.611727 4.994850 36 H 3.412854 2.987095 5.353027 4.197518 3.843626 37 H 4.583968 4.616365 4.323932 5.549616 5.573280 38 H 4.000690 2.892914 4.896603 5.052335 4.206131 39 H 3.348493 1.083080 6.577586 3.865397 2.147660 40 H 2.151835 3.864704 8.638619 1.082374 3.408568 41 H 3.837791 2.163607 8.896313 3.398124 1.083080 42 H 3.383801 4.640786 7.060555 4.035259 5.154151 43 H 7.560137 8.308713 2.211072 8.903823 9.563799 44 H 5.548149 4.734370 8.026708 6.045159 5.287497 45 H 9.254165 9.528926 2.741253 10.620362 10.868870 46 H 7.274287 6.540513 2.666889 8.539899 7.911093 47 H 11.240559 11.147400 4.656992 12.607109 12.525807 48 H 9.695867 8.747344 4.628862 10.931729 10.082750 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793706 8.833705 0.000000 24 C 7.811149 2.540007 9.774899 0.000000 25 C 2.087925 7.700479 5.339124 7.992454 0.000000 26 C 8.931673 3.037013 11.082746 1.399785 9.188723 27 C 7.878775 3.763276 9.707791 1.399728 7.698353 28 C 9.957197 4.417220 12.178450 2.421143 10.001346 29 C 9.021370 4.947067 10.936437 2.420534 8.646621 30 C 9.999436 5.212814 12.114635 2.794988 9.757119 31 C 11.228754 6.624935 13.385377 4.230869 10.833752 32 H 4.830914 4.224760 4.834274 5.692923 5.969451 33 H 3.244512 3.825847 6.113912 4.578348 3.881781 34 H 2.647958 4.482011 5.158034 5.913669 4.134851 35 H 6.334717 4.872537 5.753901 4.900551 6.506194 36 H 6.022761 5.793865 4.352265 6.403376 6.492593 37 H 6.910352 4.664245 5.962925 5.391250 7.550666 38 H 3.711066 5.643531 5.102300 5.563313 3.195958 39 H 4.619199 7.250478 3.371472 7.377861 4.220332 40 H 4.692904 8.503446 2.160548 9.962296 5.997869 41 H 5.606968 9.411281 2.142773 9.805380 5.342044 42 H 1.080417 6.904649 4.870585 8.178494 3.147410 43 H 7.598917 1.079762 9.802708 2.944434 8.502126 44 H 3.131663 8.541826 5.902455 8.587367 1.080221 45 H 9.148745 2.750423 11.338870 2.161119 9.630561 46 H 7.193383 4.020107 8.789918 2.144556 6.896570 47 H 10.856445 5.083089 13.175907 3.404637 10.961722 48 H 9.290645 5.885378 11.076364 3.404059 8.677678 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807956 6.138676 8.075135 7.516943 8.387214 33 H 5.718869 4.781640 6.787704 6.016373 6.916914 34 H 6.978572 6.316674 8.182705 7.624164 8.468777 35 H 6.199192 4.730655 7.145850 5.910379 7.024086 36 H 7.666241 6.397427 8.729694 7.633912 8.718029 37 H 6.498553 5.637301 7.608821 6.883723 7.779384 38 H 6.920283 5.145012 7.755586 6.216044 7.451789 39 H 8.770533 6.954173 9.648424 8.025168 9.319331 40 H 11.140749 10.190198 12.368398 11.516022 12.542547 41 H 11.187068 9.438295 12.113424 10.512186 11.808707 42 H 9.231408 8.412727 10.340127 9.613948 10.515514 43 H 2.935193 4.300475 4.264965 5.302317 5.289528 44 H 9.786371 8.143374 10.491180 8.971801 10.120301 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229720 3.324499 0.000000 34 H 9.832239 2.600328 1.779572 0.000000 35 H 8.272742 3.058827 4.255706 4.717511 0.000000 36 H 10.003915 2.497839 4.736489 4.539458 1.776682 37 H 9.097676 2.479685 4.891971 4.857300 1.774825 38 H 8.616293 4.034448 2.553445 3.474544 3.463112 39 H 10.468865 4.281066 4.507419 4.623640 3.497895 40 H 13.900817 4.514713 6.141009 4.682633 6.493184 41 H 12.953352 5.773574 6.576042 6.170922 5.545625 42 H 11.793705 4.750622 3.640971 2.545054 6.731825 43 H 6.630671 5.161704 4.657651 5.256091 5.930953 44 H 11.101008 6.907148 4.770758 5.186336 7.115311 45 H 4.585071 6.837364 5.980156 7.034218 6.637904 46 H 4.601957 5.569613 4.236496 5.782438 3.917398 47 H 2.672987 8.953387 7.704740 9.042215 8.149751 48 H 2.675109 8.045879 6.466967 8.128967 6.150911 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967189 4.805645 0.000000 39 H 3.106163 4.656177 2.418279 0.000000 40 H 5.015921 6.213956 6.027252 4.947688 0.000000 41 H 4.496382 6.265168 4.757433 2.498574 4.295687 42 H 6.249195 7.040884 4.525798 5.268862 4.283313 43 H 6.834168 5.632810 6.630888 8.308575 9.340932 44 H 7.179315 8.307594 3.721484 4.599621 6.795808 45 H 7.954324 6.669011 7.476473 9.284430 11.194577 46 H 5.593548 5.068827 4.187099 5.924887 9.419197 47 H 9.702669 8.500509 8.802345 10.710327 13.280687 48 H 7.897268 7.325018 6.270163 7.989304 11.843321 41 42 43 44 45 41 H 0.000000 42 H 6.057138 0.000000 43 H 10.454126 7.573247 0.000000 44 H 5.576978 4.162660 9.346201 0.000000 45 H 11.632322 9.326088 2.300798 10.309587 0.000000 46 H 8.412664 7.795516 4.762601 7.312991 4.292191 47 H 13.167664 11.193207 4.724828 11.460979 2.458079 48 H 10.446776 9.977093 6.318503 8.879715 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832807 0.0629480 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0785323383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0363487826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1508 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2868 1257. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 -0.000001454 -0.000000989 2 9 -0.000000023 -0.000000920 -0.000000493 3 9 -0.000000011 0.000000753 -0.000000381 4 8 -0.000000121 0.000000630 0.000000086 5 7 -0.000000113 -0.000000628 0.000001314 6 7 0.000000030 -0.000000208 -0.000000498 7 7 -0.000000036 0.000000108 0.000001642 8 7 0.000000007 -0.000000331 0.000001948 9 7 0.000000050 0.000000928 0.000000481 10 6 0.000000226 0.000000078 0.000000017 11 6 -0.000000098 -0.000000059 -0.000000691 12 6 0.000000075 -0.000000540 0.000000655 13 6 -0.000000032 0.000000209 -0.000000150 14 6 0.000000054 0.000000339 -0.000001314 15 6 0.000000013 -0.000000673 -0.000000695 16 6 0.000000040 -0.000000342 -0.000000314 17 6 -0.000000014 0.000000955 -0.000000025 18 6 0.000000044 -0.000000552 -0.000000588 19 6 0.000000097 -0.000000165 -0.000000364 20 6 0.000000016 0.000001176 -0.000000142 21 6 0.000000219 -0.000000684 0.000001460 22 6 0.000000016 -0.000001292 -0.000000583 23 6 -0.000000093 0.000000534 -0.000000262 24 6 -0.000000049 -0.000000207 -0.000000348 25 6 -0.000000133 0.000000429 0.000002116 26 6 0.000000086 -0.000000707 -0.000000375 27 6 -0.000000017 0.000000436 -0.000000012 28 6 0.000000061 -0.000000325 -0.000000208 29 6 0.000000025 0.000000691 0.000000219 30 6 0.000000053 0.000000333 0.000000059 31 6 -0.000000172 0.000000608 0.000000412 32 1 -0.000000101 -0.000000330 -0.000001183 33 1 -0.000000042 -0.000000612 0.000000634 34 1 0.000000030 -0.000001067 0.000000252 35 1 -0.000000180 0.000001030 -0.000001239 36 1 -0.000000032 0.000000565 -0.000001300 37 1 0.000000163 0.000000329 -0.000001894 38 1 0.000000056 0.000000756 0.000000700 39 1 -0.000000004 0.000001399 0.000000094 40 1 0.000000008 -0.000000587 -0.000000553 41 1 -0.000000061 0.000001701 -0.000000071 42 1 -0.000000002 -0.000001275 0.000001203 43 1 0.000000037 -0.000001777 -0.000000710 44 1 -0.000000011 0.000000632 0.000002479 45 1 0.000000017 -0.000001176 -0.000000643 46 1 -0.000000022 0.000000703 0.000000074 47 1 -0.000000005 -0.000000641 -0.000000269 48 1 -0.000000026 0.000001230 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002479 RMS 0.000000703 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 0.000000064 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 8.19D-12 DEPred=-2.60D-11 R=-3.14D-01 Trust test=-3.14D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00256 0.00363 0.00486 0.00525 0.00599 Eigenvalues --- 0.01110 0.01142 0.01323 0.01533 0.01766 Eigenvalues --- 0.01837 0.01909 0.01979 0.02000 0.02110 Eigenvalues --- 0.02150 0.02168 0.02179 0.02186 0.02206 Eigenvalues --- 0.02214 0.02232 0.02241 0.02264 0.02278 Eigenvalues --- 0.02287 0.02302 0.02376 0.02489 0.02521 Eigenvalues --- 0.02602 0.03019 0.03423 0.03906 0.04839 Eigenvalues --- 0.05035 0.05374 0.05533 0.05606 0.05687 Eigenvalues --- 0.05798 0.06178 0.06496 0.07197 0.08078 Eigenvalues --- 0.08288 0.08399 0.09246 0.09715 0.12313 Eigenvalues --- 0.13501 0.14278 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15989 0.15996 0.16005 Eigenvalues --- 0.16025 0.16041 0.16122 0.16513 0.16940 Eigenvalues --- 0.17612 0.19287 0.21268 0.21849 0.21946 Eigenvalues --- 0.22476 0.22799 0.22850 0.23550 0.23818 Eigenvalues --- 0.24250 0.24316 0.24552 0.24895 0.25291 Eigenvalues --- 0.25645 0.25900 0.26596 0.27028 0.27208 Eigenvalues --- 0.28352 0.29165 0.29831 0.31399 0.31444 Eigenvalues --- 0.32476 0.33178 0.34013 0.34100 0.34431 Eigenvalues --- 0.34568 0.34645 0.34839 0.34863 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35644 0.35652 Eigenvalues --- 0.35779 0.35911 0.36140 0.36354 0.36782 Eigenvalues --- 0.37486 0.39016 0.41788 0.42502 0.42809 Eigenvalues --- 0.43032 0.43989 0.44260 0.45995 0.46295 Eigenvalues --- 0.46813 0.47186 0.47528 0.47859 0.48391 Eigenvalues --- 0.48894 0.49596 0.49913 0.50869 0.51672 Eigenvalues --- 0.53013 0.53598 0.55235 0.56340 0.61205 Eigenvalues --- 0.63838 0.67376 1.28275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-7.82838021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55955001D-03 Quartic linear search produced a step of -0.57331. Iteration 1 RMS(Cart)= 0.00001764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 -0.00000 0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 -0.00000 0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 -0.00000 -0.00000 -0.00000 2.07106 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 -0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 -0.00000 0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 0.00000 1.92168 A58 2.11217 0.00000 -0.00000 0.00000 -0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 0.00000 -0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 -0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 -0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 0.00000 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D117 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.833726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719724 2.594767 2 9 0 -3.548505 -0.954829 1.778531 3 9 0 -6.994534 -0.945074 -1.382993 4 8 0 -0.814691 0.222575 -1.278031 5 7 0 -2.097941 2.014388 0.698568 6 7 0 1.549808 -1.063091 0.252818 7 7 0 -1.832672 2.723066 -0.422931 8 7 0 -3.638110 3.568459 0.633379 9 7 0 8.612138 1.019723 -1.665171 10 6 0 -1.509662 -0.228791 -0.144028 11 6 0 -0.881548 -1.592055 0.276932 12 6 0 -1.347330 0.810982 0.992387 13 6 0 -2.997373 -0.431840 -0.467394 14 6 0 -0.813237 -2.562916 -0.906228 15 6 0 0.483069 -1.423741 0.893568 16 6 0 -3.942580 -0.781199 0.494760 17 6 0 -3.470306 -0.266428 -1.769011 18 6 0 2.649739 -0.992363 1.080794 19 6 0 -5.287166 -0.959087 0.221186 20 6 0 -4.810819 -0.435689 -2.096706 21 6 0 -3.181638 2.524976 1.303399 22 6 0 2.404307 -1.311100 2.387668 23 6 0 -5.698477 -0.778909 -1.090273 24 6 0 3.943154 -0.575761 0.505417 25 6 0 -2.782836 3.642506 -0.414598 26 6 0 5.141583 -0.714001 1.215385 27 6 0 3.975151 -0.026203 -0.781518 28 6 0 6.343821 -0.303510 0.662316 29 6 0 5.172787 0.385679 -1.344615 30 6 0 6.363278 0.250398 -0.622600 31 6 0 7.607144 0.675851 -1.200129 32 1 0 -1.539515 -2.010871 1.044100 33 1 0 -0.290318 1.069773 1.080931 34 1 0 -1.705016 0.422725 1.945129 35 1 0 -0.146087 -2.170499 -1.674227 36 1 0 -1.805660 -2.709228 -1.339288 37 1 0 -0.434468 -3.531950 -0.572732 38 1 0 -0.993019 1.173770 -1.371714 39 1 0 -2.753564 -0.004800 -2.537706 40 1 0 -5.985371 -1.226408 1.003863 41 1 0 -5.166834 -0.304951 -3.111212 42 1 0 -3.589772 2.111661 2.214387 43 1 0 3.087511 -1.316056 3.223787 44 1 0 -2.853459 4.391697 -1.189584 45 1 0 5.144382 -1.157964 2.204984 46 1 0 3.046684 0.073387 -1.331447 47 1 0 7.268800 -0.414939 1.216595 48 1 0 5.191290 0.813177 -2.340741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441149 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606263 4.266449 6.290061 0.000000 5 N 5.064272 3.476594 6.088344 2.960450 0.000000 6 N 2.560557 5.322811 8.700320 3.096335 4.793291 7 N 5.959218 4.617080 6.404826 2.831949 1.352905 8 N 7.145815 4.666854 5.975225 4.777041 2.188951 9 N 9.352720 12.792153 15.732395 9.468392 11.012829 10 C 3.850650 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367302 2.390661 3.829337 12 C 3.656312 2.929383 6.373153 2.405145 1.448424 13 C 5.007417 2.370958 4.132677 2.418572 2.855254 14 C 3.925552 4.156389 6.407272 2.810196 5.017723 15 C 1.747182 4.154110 7.831117 3.018341 4.303530 16 C 5.225523 1.354072 3.587092 3.732832 3.355523 17 C 6.241878 3.614563 3.609674 2.744536 3.629663 18 C 2.536185 6.237506 9.954119 4.363761 5.632682 19 C 6.530949 2.334156 2.342795 4.862819 4.386412 20 C 7.387513 4.108576 2.353183 4.131897 4.601754 21 C 5.927785 3.531201 5.813443 4.191332 1.341984 22 C 1.717087 5.994494 10.133611 5.113850 5.846552 23 C 7.486023 3.589340 1.339051 4.988947 4.895541 24 C 3.984184 7.608513 11.105652 5.143455 6.575789 25 C 7.091325 5.150878 6.302545 4.039187 2.087819 26 C 4.712210 8.711645 12.413311 6.524685 7.753832 27 C 4.967132 8.001350 11.024522 4.821930 6.575493 28 C 6.085796 9.976385 13.509500 7.435456 8.754273 29 C 6.286278 9.360125 12.239938 5.990070 7.725981 30 C 6.763711 10.269442 13.432739 7.207885 8.743533 31 C 8.195600 11.661048 14.692510 8.434385 9.979249 32 H 2.780061 2.385509 6.064975 3.302415 4.078472 33 H 3.339780 3.898902 7.421390 2.560745 2.075090 34 H 3.322133 2.307350 6.397364 3.349851 2.059537 35 H 4.385146 4.997584 6.963312 2.516110 5.191644 36 H 4.794219 3.979474 5.480744 3.095358 5.152749 37 H 3.836521 4.676240 7.098092 3.839073 5.928340 38 H 5.209751 4.580992 6.364574 0.972290 2.492701 39 H 6.446271 4.490477 4.494808 2.323297 3.870456 40 H 6.937742 2.571416 2.606653 5.834596 5.070313 41 H 8.340401 5.191427 2.595570 4.751840 5.414043 42 H 5.801131 3.097585 5.820410 4.844244 2.129021 43 H 2.454608 6.801173 11.090882 6.153124 6.660142 44 H 8.040634 6.154521 6.757738 4.641764 3.128502 45 H 4.447792 8.705711 12.659864 7.039022 8.048872 46 H 4.889544 7.363810 10.092867 3.864625 5.861365 47 H 6.789965 10.845337 14.507983 8.483656 9.690501 48 H 7.106666 9.822335 12.349212 6.127804 7.988316 6 7 8 9 10 6 N 0.000000 7 N 5.121796 0.000000 8 N 6.964953 2.256122 0.000000 9 N 7.608765 10.655449 12.721948 0.000000 10 C 3.195919 2.982546 4.421963 10.311329 0.000000 11 C 2.488347 4.473781 5.861449 10.036096 1.558917 12 C 3.528813 2.427909 3.602809 10.310053 1.548844 13 C 4.646939 3.363323 4.198170 11.761057 1.535929 14 C 3.029331 5.405037 6.924164 10.111825 2.552272 15 C 1.295592 4.928674 6.478725 8.865632 2.544698 16 C 5.504936 4.192104 4.362503 12.865829 2.575323 17 C 5.470284 3.664813 4.528354 12.151150 2.546784 18 C 1.378549 6.013120 7.780637 6.865786 4.402710 19 C 6.837838 5.089860 4.836110 14.165617 3.864745 20 C 6.809660 4.652808 4.986162 13.508524 3.841014 21 C 6.030301 2.199810 1.321419 12.254442 3.531824 22 C 2.312847 6.490451 7.962313 7.771448 4.785398 23 C 7.377147 5.258672 5.110352 14.434657 4.329455 24 C 2.455485 6.715970 8.640978 5.390402 5.502307 25 C 6.431166 1.322215 1.354708 11.759607 4.084253 26 C 3.734870 7.945926 9.785765 4.831993 6.806064 27 C 2.833245 6.435672 8.537287 4.834920 5.525452 28 C 4.871058 8.785952 10.706629 3.509046 7.895123 29 C 4.216244 7.442401 9.574678 3.511966 6.817193 30 C 5.065679 8.563150 10.612011 2.595417 7.902015 31 C 6.467326 9.690472 11.755198 1.159536 9.222250 32 H 3.326910 4.964703 5.975090 10.935297 2.142043 33 H 2.936145 2.715480 4.201362 9.316508 2.161850 34 H 3.957960 3.303872 3.918313 10.946887 2.197092 35 H 2.795695 5.325156 7.103162 9.321164 2.823310 36 H 4.062478 5.509107 6.830712 11.069860 2.769265 37 H 3.273247 6.411134 7.882502 10.185884 3.500099 38 H 3.756144 2.001381 4.092852 9.610874 1.934247 39 H 5.236985 3.572334 4.858640 11.445093 2.706872 40 H 7.574276 5.905844 5.351414 15.008535 4.727035 41 H 7.550149 5.245225 5.600202 13.917826 4.710083 42 H 6.351542 3.227485 2.150391 12.850288 3.920037 43 H 3.354874 7.336297 8.706473 7.738171 5.801579 44 H 7.157094 2.100975 2.148626 11.960615 4.924214 45 H 4.091566 8.405213 10.096592 5.634337 7.117410 46 H 2.458071 5.626216 7.795033 5.655193 4.718216 47 H 5.835738 9.765854 11.626189 3.488178 8.885232 48 H 4.848436 7.527398 9.715723 3.493030 7.128395 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863945 4.489797 17 C 3.555958 3.645979 1.394717 3.616388 4.904883 18 C 3.670942 4.385935 5.882257 4.290350 2.217115 19 C 4.451206 4.387506 2.448527 4.884605 5.827832 20 C 4.733974 4.805459 2.437880 4.682199 6.159808 21 C 4.826385 2.529662 3.451437 6.031452 5.402815 22 C 3.915480 4.530433 6.172733 4.771728 2.436427 23 C 5.072797 5.079145 2.793636 5.204049 6.524029 24 C 4.935869 5.490848 7.009850 5.344604 3.583562 25 C 5.611928 3.472436 4.080332 6.529033 6.168006 26 C 6.158716 6.669430 8.315887 6.586321 4.723246 27 C 5.211500 5.672426 6.991374 5.420252 4.117482 28 C 7.349477 7.778485 9.410133 7.667381 5.971331 29 C 6.572353 6.939336 8.257686 6.687218 5.502447 30 C 7.529362 7.897842 9.386763 7.713466 6.299076 31 C 8.909714 9.219978 10.687361 9.026562 7.716495 32 H 1.094018 2.828863 2.627413 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173569 2.617412 34 H 2.742320 1.089220 2.867182 4.223690 3.050071 35 H 2.163913 4.176487 3.550946 1.090368 2.747191 36 H 2.171227 4.247193 2.714199 1.092635 3.446216 37 H 2.164487 4.705739 4.023713 1.092572 2.726987 38 H 3.221839 2.417876 2.722722 3.769857 3.749320 39 H 3.734436 3.886457 2.127910 3.601464 4.925732 40 H 5.168282 5.065818 3.424042 5.673241 6.472389 41 H 5.612471 5.716069 3.422344 5.377189 7.015081 42 H 4.980534 2.865937 3.743298 6.268895 5.552627 43 H 4.951116 5.401041 7.171643 5.816143 3.496374 44 H 6.468724 4.455439 4.879424 7.253236 7.020774 45 H 6.341738 6.891260 8.599827 6.866350 4.849565 46 H 4.559778 5.025097 6.126375 4.693602 3.710014 47 H 8.288349 8.705793 10.403385 8.627834 6.867908 48 H 7.036812 7.339162 8.491979 7.036348 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621684 6.789943 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487652 4.161126 6.813676 4.212260 4.793796 22 C 6.644311 7.271891 1.367388 7.998520 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888417 7.760677 1.475648 9.242648 9.133603 25 C 4.662735 4.193664 7.295963 5.277362 4.855293 26 C 9.112949 9.125327 2.510953 10.478899 10.492746 27 C 8.055394 7.514499 2.481610 9.363024 8.893294 28 C 10.298849 10.110876 3.780989 11.657797 11.491547 29 C 9.372023 8.678043 3.761301 10.661649 10.045530 30 C 10.417456 9.913665 4.270407 11.743410 11.291773 31 C 11.764003 11.132000 5.706261 13.075030 12.499807 32 H 2.754739 3.832053 4.311445 3.978483 4.800759 33 H 4.136267 4.474364 3.591148 5.461129 5.727017 34 H 2.925696 4.169655 4.659768 4.208704 5.169073 35 H 4.587812 3.832089 4.098145 5.611667 4.994775 36 H 3.412836 2.987136 5.353037 4.197494 3.843649 37 H 4.583996 4.616387 4.323886 5.549650 5.573309 38 H 4.000692 2.892917 4.896592 5.052337 4.206134 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383818 4.640801 7.060559 4.035281 5.154170 43 H 7.560148 8.308713 2.211072 8.903834 9.563801 44 H 5.548157 4.734381 8.026700 6.045171 5.287512 45 H 9.254172 9.528920 2.741253 10.620368 10.868865 46 H 7.274280 6.540497 2.666888 8.539891 7.911076 47 H 11.240562 11.147390 4.656993 12.607110 12.525797 48 H 9.695859 8.747324 4.628862 10.931718 10.082728 21 22 23 24 25 21 C 0.000000 22 C 6.862500 0.000000 23 C 4.793725 8.833709 0.000000 24 C 7.811147 2.540008 9.774894 0.000000 25 C 2.087925 7.700478 5.339139 7.992443 0.000000 26 C 8.931670 3.037014 11.082743 1.399785 9.188712 27 C 7.878771 3.763276 9.707780 1.399728 7.698340 28 C 9.957192 4.417221 12.178445 2.421144 10.001332 29 C 9.021363 4.947068 10.936423 2.420534 8.646606 30 C 9.999430 5.212814 12.114625 2.794988 9.757103 31 C 11.228746 6.624936 13.385364 4.230868 10.833734 32 H 4.830912 4.224759 4.834278 5.692924 5.969448 33 H 3.244509 3.825850 6.113914 4.578350 3.881779 34 H 2.647959 4.482023 5.158035 5.913677 4.134851 35 H 6.334691 4.872583 5.753831 4.900605 6.506161 36 H 6.022790 5.793858 4.352260 6.403396 6.492645 37 H 6.910367 4.664203 5.962959 5.391200 7.550673 38 H 3.711070 5.643524 5.102304 5.563298 3.195962 39 H 4.619210 7.250474 3.371472 7.377847 4.220341 40 H 4.692922 8.503457 2.160548 9.962299 5.997881 41 H 5.606985 9.411280 2.142773 9.805367 5.342058 42 H 1.080417 6.904658 4.870607 8.178496 3.147410 43 H 7.598924 1.079762 9.802715 2.944435 8.502126 44 H 3.131663 8.541823 5.902470 8.587353 1.080221 45 H 9.148744 2.750424 11.338871 2.161119 9.630551 46 H 7.193378 4.020108 8.789904 2.144556 6.896559 47 H 10.856440 5.083090 13.175902 3.404637 10.961708 48 H 9.290638 5.885379 11.076347 3.404058 8.677662 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722833 2.454351 2.455844 1.435881 32 H 6.807958 6.138675 8.075136 7.516942 8.387214 33 H 5.718871 4.781643 6.787705 6.016377 6.916917 34 H 6.978581 6.316679 8.182713 7.624170 8.468783 35 H 6.199250 4.730702 7.145906 5.910424 7.024136 36 H 7.666256 6.397462 8.729716 7.633951 8.718061 37 H 6.498504 5.637251 7.608769 6.883672 7.779331 38 H 6.920268 5.144996 7.755569 6.216027 7.451771 39 H 8.770520 6.954155 9.648408 8.025147 9.319312 40 H 11.140754 10.190195 12.368401 11.516018 12.542546 41 H 11.187057 9.438277 12.113409 10.512165 11.808687 42 H 9.231410 8.412726 10.340127 9.613946 10.515512 43 H 2.935194 4.300476 4.264966 5.302319 5.289530 44 H 9.786355 8.143358 10.491161 8.971781 10.120280 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229722 3.324487 0.000000 34 H 9.832245 2.600314 1.779572 0.000000 35 H 8.272791 3.058828 4.255710 4.717501 0.000000 36 H 10.003950 2.497813 4.736514 4.539455 1.776682 37 H 9.097623 2.479709 4.891957 4.857301 1.774825 38 H 8.616274 4.034446 2.553444 3.474544 3.463083 39 H 10.468843 4.281071 4.507419 4.623640 3.497826 40 H 13.900814 4.514713 6.141010 4.682634 6.493128 41 H 12.953329 5.773579 6.576043 6.170922 5.545548 42 H 11.793702 4.750620 3.640967 2.545056 6.731803 43 H 6.630673 5.161702 4.657654 5.256105 5.931000 44 H 11.100984 6.907146 4.770756 5.186336 7.115277 45 H 4.585070 6.837367 5.980157 7.034227 6.637964 46 H 4.601957 5.569612 4.236500 5.782442 3.917436 47 H 2.672986 8.953389 7.704742 9.042224 8.149809 48 H 2.675108 8.045878 6.466972 8.128972 6.150948 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967255 4.805638 0.000000 39 H 3.106229 4.656192 2.418281 0.000000 40 H 5.015884 6.213992 6.027255 4.947688 0.000000 41 H 4.496415 6.265197 4.757436 2.498574 4.295687 42 H 6.249210 7.040903 4.525802 5.268874 4.283336 43 H 6.834157 5.632768 6.630881 8.308571 9.340946 44 H 7.179375 8.307600 3.721487 4.599630 6.795821 45 H 7.954330 6.668964 7.476459 9.284419 11.194587 46 H 5.593590 5.068779 4.187083 5.924867 9.419190 47 H 9.702687 8.500458 8.802329 10.710311 13.280692 48 H 7.897314 7.324968 6.270145 7.989280 11.843312 41 42 43 44 45 41 H 0.000000 42 H 6.057156 0.000000 43 H 10.454126 7.573258 0.000000 44 H 5.576993 4.162660 9.346198 0.000000 45 H 11.632314 9.326091 2.300798 10.309573 0.000000 46 H 8.412644 7.795514 4.762601 7.312976 4.292191 47 H 13.167650 11.193207 4.724830 11.460959 2.458079 48 H 10.446750 9.977089 6.318505 8.879694 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832793 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781171748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359336576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2547 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000004 -0.000001366 -0.000000829 2 9 0.000000033 -0.000001070 -0.000000417 3 9 -0.000000029 0.000000717 -0.000000378 4 8 0.000000033 0.000000669 0.000000211 5 7 0.000000039 -0.000000371 0.000001242 6 7 -0.000000005 -0.000000249 -0.000000543 7 7 0.000000112 0.000000378 0.000001567 8 7 0.000000022 -0.000000552 0.000001967 9 7 -0.000000054 0.000000840 0.000000527 10 6 -0.000000078 0.000000027 -0.000000072 11 6 0.000000067 -0.000000264 -0.000000836 12 6 0.000000034 -0.000000559 0.000000467 13 6 -0.000000001 0.000000254 -0.000000156 14 6 -0.000000057 0.000000537 -0.000001342 15 6 0.000000119 -0.000000410 -0.000000764 16 6 -0.000000013 -0.000000259 -0.000000295 17 6 -0.000000014 0.000000968 -0.000000037 18 6 -0.000000067 -0.000000610 -0.000000597 19 6 -0.000000010 -0.000000162 -0.000000420 20 6 -0.000000062 0.000001131 -0.000000110 21 6 -0.000000118 -0.000000689 0.000001447 22 6 0.000000031 -0.000001263 -0.000000686 23 6 0.000000045 0.000000614 -0.000000319 24 6 0.000000010 -0.000000284 -0.000000289 25 6 -0.000000069 0.000000242 0.000002126 26 6 0.000000010 -0.000000600 -0.000000377 27 6 -0.000000023 0.000000376 -0.000000022 28 6 -0.000000037 -0.000000314 -0.000000118 29 6 -0.000000055 0.000000632 0.000000150 30 6 -0.000000036 0.000000310 0.000000135 31 6 0.000000110 0.000000740 0.000000261 32 1 0.000000032 -0.000000660 -0.000000987 33 1 0.000000056 -0.000000592 0.000000666 34 1 0.000000008 -0.000001092 0.000000331 35 1 0.000000059 0.000000858 -0.000001088 36 1 0.000000001 0.000000787 -0.000001454 37 1 -0.000000077 0.000000301 -0.000001870 38 1 -0.000000050 0.000000761 0.000000718 39 1 -0.000000048 0.000001385 0.000000083 40 1 0.000000020 -0.000000586 -0.000000544 41 1 -0.000000031 0.000001701 -0.000000032 42 1 0.000000026 -0.000001238 0.000001254 43 1 0.000000057 -0.000001748 -0.000000671 44 1 -0.000000013 0.000000620 0.000002508 45 1 0.000000018 -0.000001154 -0.000000595 46 1 0.000000001 0.000000649 0.000000024 47 1 0.000000018 -0.000000610 -0.000000221 48 1 -0.000000020 0.000001204 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002508 RMS 0.000000697 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 0.000000126 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 200 222 DE= 7.73D-12 DEPred=-2.83D-11 R=-2.73D-01 Trust test=-2.73D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00258 0.00363 0.00484 0.00514 0.00599 Eigenvalues --- 0.00793 0.01111 0.01247 0.01532 0.01735 Eigenvalues --- 0.01769 0.01845 0.01969 0.01999 0.02105 Eigenvalues --- 0.02150 0.02166 0.02179 0.02184 0.02200 Eigenvalues --- 0.02214 0.02228 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02293 0.02369 0.02455 0.02497 Eigenvalues --- 0.02528 0.03021 0.03399 0.03901 0.04824 Eigenvalues --- 0.04988 0.05189 0.05427 0.05604 0.05686 Eigenvalues --- 0.05778 0.06179 0.06495 0.07041 0.08017 Eigenvalues --- 0.08286 0.08382 0.09242 0.09632 0.12313 Eigenvalues --- 0.13492 0.14280 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16040 0.16122 0.16515 0.16928 Eigenvalues --- 0.17613 0.19258 0.20998 0.21689 0.21926 Eigenvalues --- 0.22477 0.22797 0.22856 0.23556 0.23817 Eigenvalues --- 0.24239 0.24277 0.24551 0.24887 0.25290 Eigenvalues --- 0.25647 0.25900 0.26503 0.27026 0.27204 Eigenvalues --- 0.28353 0.29173 0.29830 0.31399 0.31445 Eigenvalues --- 0.32478 0.33143 0.34010 0.34096 0.34430 Eigenvalues --- 0.34569 0.34643 0.34833 0.34858 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35642 0.35653 Eigenvalues --- 0.35767 0.35922 0.36133 0.36355 0.36767 Eigenvalues --- 0.37465 0.38965 0.41791 0.42502 0.42811 Eigenvalues --- 0.43032 0.43986 0.44260 0.45978 0.46300 Eigenvalues --- 0.46809 0.47175 0.47536 0.47859 0.48379 Eigenvalues --- 0.48892 0.49555 0.49823 0.50789 0.51673 Eigenvalues --- 0.53007 0.53589 0.55232 0.56340 0.61194 Eigenvalues --- 0.63805 0.67213 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.48818557D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57858550D-03 Quartic linear search produced a step of -0.64710. Iteration 1 RMS(Cart)= 0.00003336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 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-0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 -0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.922952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719687 2.594769 2 9 0 -3.548505 -0.954851 1.778524 3 9 0 -6.994530 -0.945081 -1.383003 4 8 0 -0.814693 0.222599 -1.278022 5 7 0 -2.097961 2.014387 0.698587 6 7 0 1.549815 -1.063086 0.252815 7 7 0 -1.832694 2.723078 -0.422903 8 7 0 -3.638153 3.568436 0.633400 9 7 0 8.612162 1.019660 -1.665189 10 6 0 -1.509664 -0.228781 -0.144024 11 6 0 -0.881541 -1.592044 0.276925 12 6 0 -1.347341 0.810986 0.992399 13 6 0 -2.997373 -0.431836 -0.467394 14 6 0 -0.813221 -2.562893 -0.906244 15 6 0 0.483074 -1.423725 0.893566 16 6 0 -3.942579 -0.781210 0.494755 17 6 0 -3.470306 -0.266412 -1.769010 18 6 0 2.649744 -0.992348 1.080794 19 6 0 -5.287164 -0.959103 0.221177 20 6 0 -4.810817 -0.435677 -2.096708 21 6 0 -3.181671 2.524954 1.303414 22 6 0 2.404306 -1.311065 2.387672 23 6 0 -5.698475 -0.778913 -1.090280 24 6 0 3.943163 -0.575760 0.505415 25 6 0 -2.782872 3.642503 -0.414571 26 6 0 5.141585 -0.713969 1.215400 27 6 0 3.975170 -0.026248 -0.781540 28 6 0 6.343826 -0.303494 0.662326 29 6 0 5.172810 0.385617 -1.344641 30 6 0 6.363294 0.250367 -0.622610 31 6 0 7.607165 0.675802 -1.200144 32 1 0 -1.539507 -2.010872 1.044089 33 1 0 -0.290332 1.069784 1.080947 34 1 0 -1.705025 0.422720 1.945138 35 1 0 -0.146041 -2.170483 -1.674220 36 1 0 -1.805635 -2.709178 -1.339331 37 1 0 -0.434483 -3.531940 -0.572748 38 1 0 -0.993029 1.173793 -1.371700 39 1 0 -2.753564 -0.004771 -2.537702 40 1 0 -5.985368 -1.226435 1.003851 41 1 0 -5.166832 -0.304930 -3.111213 42 1 0 -3.589806 2.111626 2.214395 43 1 0 3.087506 -1.316013 3.223794 44 1 0 -2.853501 4.391700 -1.189551 45 1 0 5.144377 -1.157893 2.205015 46 1 0 3.046707 0.073319 -1.331481 47 1 0 7.268801 -0.414898 1.216618 48 1 0 5.191321 0.813079 -2.340783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441137 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606251 4.266449 6.290062 0.000000 5 N 5.064247 3.476596 6.088338 2.960450 0.000000 6 N 2.560556 5.322816 8.700325 3.096344 4.793310 7 N 5.959195 4.617083 6.404821 2.831952 1.352905 8 N 7.145790 4.666848 5.975197 4.777037 2.188951 9 N 9.352722 12.792172 15.732408 9.468411 11.012886 10 C 3.850638 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126261 6.367304 2.390660 3.829337 12 C 3.656290 2.929385 6.373151 2.405145 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855251 14 C 3.925564 4.156387 6.407277 2.810193 5.017722 15 C 1.747182 4.154109 7.831119 3.018340 4.303531 16 C 5.225514 1.354072 3.587092 3.732832 3.355522 17 C 6.241872 3.614563 3.609674 2.744536 3.629657 18 C 2.536185 6.237509 9.954122 4.363763 5.632694 19 C 6.530943 2.334156 2.342795 4.862820 4.386409 20 C 7.387508 4.108576 2.353183 4.131898 4.601747 21 C 5.927760 3.531196 5.813422 4.191329 1.341984 22 C 1.717087 5.994489 10.133610 5.113843 5.846542 23 C 7.486018 3.589340 1.339051 4.988947 4.895536 24 C 3.984185 7.608521 11.105658 5.143463 6.575816 25 C 7.091302 5.150877 6.302527 4.039186 2.087819 26 C 4.712210 8.711647 12.413315 6.524689 7.753841 27 C 4.967134 8.001369 11.024533 4.821951 6.575552 28 C 6.085796 9.976391 13.509506 7.435464 8.754294 29 C 6.286280 9.360147 12.239950 5.990092 7.726046 30 C 6.763713 10.269457 13.432749 7.207901 8.743579 31 C 8.195602 11.661066 14.692522 8.434403 9.979302 32 H 2.780063 2.385508 6.064978 3.302415 4.078474 33 H 3.339755 3.898904 7.421388 2.560744 2.075090 34 H 3.322109 2.307353 6.397363 3.349850 2.059537 35 H 4.385134 4.997596 6.963348 2.516130 5.191661 36 H 4.794240 3.979482 5.480745 3.095325 5.152731 37 H 3.836553 4.676216 7.098068 3.839080 5.928339 38 H 5.209736 4.580993 6.364571 0.972290 2.492702 39 H 6.446266 4.490478 4.494808 2.323298 3.870450 40 H 6.937736 2.571416 2.606653 5.834597 5.070311 41 H 8.340398 5.191427 2.595570 4.751840 5.414035 42 H 5.801107 3.097576 5.820385 4.844239 2.129021 43 H 2.454607 6.801167 11.090879 6.153115 6.660128 44 H 8.040611 6.154520 6.757720 4.641763 3.128502 45 H 4.447791 8.705705 12.659866 7.039021 8.048860 46 H 4.889547 7.363836 10.092880 3.864655 5.861445 47 H 6.789965 10.845339 14.507988 8.483661 9.690512 48 H 7.106668 9.822363 12.349228 6.127833 7.988401 6 7 8 9 10 6 N 0.000000 7 N 5.121816 0.000000 8 N 6.964973 2.256122 0.000000 9 N 7.608766 10.655511 12.722028 0.000000 10 C 3.195929 2.982548 4.421957 10.311349 0.000000 11 C 2.488347 4.473783 5.861444 10.036095 1.558918 12 C 3.528830 2.427909 3.602808 10.310093 1.548844 13 C 4.646945 3.363323 4.198156 11.761074 1.535929 14 C 3.029320 5.405038 6.924155 10.111801 2.552272 15 C 1.295592 4.928676 6.478724 8.865632 2.544698 16 C 5.504941 4.192105 4.362489 12.865847 2.575323 17 C 5.470290 3.664810 4.528333 12.151164 2.546784 18 C 1.378549 6.013131 7.780652 6.865787 4.402714 19 C 6.837843 5.089859 4.836090 14.165633 3.864744 20 C 6.809665 4.652803 4.986136 13.508538 3.841014 21 C 6.030319 2.199810 1.321419 12.254510 3.531818 22 C 2.312847 6.490440 7.962305 7.771450 4.785393 23 C 7.377151 5.258669 5.110326 14.434671 4.329455 24 C 2.455485 6.715998 8.641011 5.390403 5.502317 25 C 6.431186 1.322215 1.354708 11.759684 4.084249 26 C 3.734872 7.945936 9.785781 4.831993 6.806068 27 C 2.833243 6.435736 8.537358 4.834921 5.525473 28 C 4.871060 8.785974 10.706660 3.509047 7.895131 29 C 4.216242 7.442473 9.574760 3.511966 6.817216 30 C 5.065680 8.563200 10.612072 2.595417 7.902032 31 C 6.467326 9.690530 11.755270 1.159536 9.222269 32 H 3.326909 4.964706 5.975086 10.935295 2.142044 33 H 2.936167 2.715479 4.201364 9.316554 2.161850 34 H 3.957974 3.303872 3.918312 10.946925 2.197092 35 H 2.795661 5.325179 7.103178 9.321116 2.823327 36 H 4.062462 5.509082 6.830682 11.069820 2.769247 37 H 3.273260 6.411139 7.882489 10.185886 3.500097 38 H 3.756159 2.001384 4.092850 9.610910 1.934247 39 H 5.236992 3.572329 4.858620 11.445107 2.706873 40 H 7.574280 5.905844 5.351396 15.008551 4.727034 41 H 7.550154 5.245219 5.600174 13.917837 4.710083 42 H 6.351558 3.227485 2.150390 12.850354 3.920030 43 H 3.354874 7.336281 8.706461 7.738175 5.801572 44 H 7.157115 2.100975 2.148626 11.960699 4.924212 45 H 4.091571 8.405201 10.096583 5.634337 7.117408 46 H 2.458067 5.626304 7.795123 5.655193 4.718245 47 H 5.835740 9.765865 11.626208 3.488179 8.885237 48 H 4.848434 7.527492 9.715830 3.493030 7.128424 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506901 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863945 4.489797 17 C 3.555960 3.645976 1.394717 3.616391 4.904884 18 C 3.670941 4.385944 5.882260 4.290345 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827832 20 C 4.733976 4.805457 2.437880 4.682203 6.159810 21 C 4.826381 2.529661 3.451425 6.031445 5.402814 22 C 3.915481 4.530424 6.172729 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204052 6.524030 24 C 4.935869 5.490869 7.009858 5.344592 3.583563 25 C 5.611926 3.472435 4.080323 6.529028 6.168006 26 C 6.158717 6.669436 8.315891 6.586320 4.723247 27 C 5.211497 5.672472 6.991391 5.420222 4.117482 28 C 7.349478 7.778500 9.410141 7.667374 5.971332 29 C 6.572350 6.939384 8.257704 6.687187 5.502446 30 C 7.529361 7.897875 9.386777 7.713446 6.299077 31 C 8.909713 9.220016 10.687376 9.026540 7.716496 32 H 1.094018 2.828866 2.627415 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173570 2.617414 34 H 2.742322 1.089220 2.867183 4.223692 3.050072 35 H 2.163913 4.176498 3.550975 1.090368 2.747172 36 H 2.171227 4.247182 2.714185 1.092635 3.446216 37 H 2.164487 4.705741 4.023699 1.092572 2.727004 38 H 3.221839 2.417877 2.722720 3.769854 3.749321 39 H 3.734438 3.886455 2.127910 3.601468 4.925734 40 H 5.168282 5.065818 3.424042 5.673243 6.472389 41 H 5.612474 5.716066 3.422344 5.377194 7.015083 42 H 4.980528 2.865936 3.743283 6.268887 5.552625 43 H 4.951117 5.401029 7.171638 5.816149 3.496374 44 H 6.468722 4.455439 4.879417 7.253231 7.020775 45 H 6.341743 6.891250 8.599827 6.866362 4.849568 46 H 4.559774 5.025159 6.126397 4.693558 3.710012 47 H 8.288351 8.705800 10.403389 8.627833 6.867910 48 H 7.036808 7.339223 8.492003 7.036307 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789946 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487640 4.161109 6.813690 4.212243 4.793776 22 C 6.644308 7.271889 1.367388 7.998518 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888425 7.760684 1.475649 9.242655 9.133610 25 C 4.662728 4.193649 7.295977 5.277351 4.855276 26 C 9.112952 9.125332 2.510954 10.478902 10.492751 27 C 8.055411 7.514512 2.481610 9.363039 8.893305 28 C 10.298856 10.110883 3.780989 11.657803 11.491554 29 C 9.372042 8.678057 3.761301 10.661666 10.045543 30 C 10.417470 9.913677 4.270408 11.743423 11.291784 31 C 11.764019 11.132014 5.706262 13.075045 12.499820 32 H 2.754740 3.832055 4.311445 3.978485 4.800762 33 H 4.136268 4.474362 3.591160 5.461128 5.727014 34 H 2.925697 4.169653 4.659777 4.208704 5.169072 35 H 4.587835 3.832128 4.098111 5.611695 4.994816 36 H 3.412838 2.987115 5.353029 4.197498 3.843636 37 H 4.583974 4.616377 4.323908 5.549624 5.573293 38 H 4.000692 2.892913 4.896599 5.052336 4.206131 39 H 3.348493 1.083080 6.577580 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163607 8.896309 3.398124 1.083080 42 H 3.383802 4.640783 7.060572 4.035260 5.154147 43 H 7.560143 8.308709 2.211073 8.903830 9.563798 44 H 5.548151 4.734367 8.026714 6.045161 5.287494 45 H 9.254169 9.528923 2.741254 10.620366 10.868869 46 H 7.274302 6.540513 2.666889 8.539910 7.911089 47 H 11.240565 11.147396 4.656993 12.607114 12.525803 48 H 9.695883 8.747342 4.628863 10.931739 10.082744 21 22 23 24 25 21 C 0.000000 22 C 6.862492 0.000000 23 C 4.793705 8.833708 0.000000 24 C 7.811177 2.540009 9.774901 0.000000 25 C 2.087925 7.700469 5.339123 7.992476 0.000000 26 C 8.931683 3.037012 11.082747 1.399785 9.188726 27 C 7.878835 3.763279 9.707792 1.399729 7.698411 28 C 9.957219 4.417220 12.178451 2.421144 10.001361 29 C 9.021436 4.947070 10.936437 2.420534 8.646688 30 C 9.999484 5.212816 12.114636 2.794989 9.757163 31 C 11.228809 6.624938 13.385377 4.230869 10.833804 32 H 4.830908 4.224761 4.834281 5.692923 5.969447 33 H 3.244512 3.825839 6.113912 4.578376 3.881780 34 H 2.647958 4.482014 5.158034 5.913695 4.134850 35 H 6.334705 4.872559 5.753866 4.900565 6.506182 36 H 6.022766 5.793866 4.352258 6.403377 6.492613 37 H 6.910354 4.664235 5.962937 5.391216 7.550668 38 H 3.711068 5.643516 5.102301 5.563316 3.195961 39 H 4.619194 7.250471 3.371472 7.377854 4.220326 40 H 4.692907 8.503455 2.160548 9.962306 5.997872 41 H 5.606964 9.411279 2.142773 9.805373 5.342038 42 H 1.080417 6.904652 4.870583 8.178525 3.147410 43 H 7.598912 1.079762 9.802712 2.944436 8.502113 44 H 3.131663 8.541814 5.902454 8.587386 1.080221 45 H 9.148734 2.750421 11.338872 2.161119 9.630541 46 H 7.193461 4.020111 8.789919 2.144556 6.896651 47 H 10.856456 5.083089 13.175907 3.404637 10.961725 48 H 9.290731 5.885382 11.076364 3.404059 8.677770 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138673 8.075136 7.516940 8.387213 33 H 5.718879 4.781699 6.787723 6.016434 6.916956 34 H 6.978586 6.316721 8.182726 7.624214 8.468814 35 H 6.199220 4.730645 7.145871 5.910367 7.024090 36 H 7.666250 6.397418 8.729701 7.633904 8.718028 37 H 6.498536 5.637243 7.608794 6.883662 7.779338 38 H 6.920276 5.145035 7.755584 6.216070 7.451801 39 H 8.770526 6.954166 9.648416 8.025161 9.319323 40 H 11.140757 10.190210 12.368407 11.516035 12.542559 41 H 11.187062 9.438286 12.113416 10.512175 11.808696 42 H 9.231423 8.412787 10.340153 9.614015 10.515564 43 H 2.935191 4.300481 4.264966 5.302324 5.289533 44 H 9.786370 8.143432 10.491192 8.971868 10.120344 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229766 3.324491 0.000000 34 H 9.832280 2.600318 1.779572 0.000000 35 H 8.272744 3.058827 4.255713 4.717508 0.000000 36 H 10.003913 2.497829 4.736502 4.539454 1.776682 37 H 9.097627 2.479695 4.891968 4.857300 1.774825 38 H 8.616308 4.034447 2.553444 3.474545 3.463103 39 H 10.468856 4.281074 4.507416 4.623638 3.497869 40 H 13.900829 4.514714 6.141010 4.682634 6.493153 41 H 12.953340 5.773583 6.576040 6.170921 5.545591 42 H 11.793762 4.750614 3.640971 2.545054 6.731813 43 H 6.630676 5.161704 4.657639 5.256092 5.930976 44 H 11.101060 6.907145 4.770757 5.186336 7.115300 45 H 4.585070 6.837369 5.980145 7.034215 6.637946 46 H 4.601957 5.569608 4.236576 5.782497 3.917366 47 H 2.672986 8.953389 7.704750 9.042229 8.149779 48 H 2.675109 8.045874 6.467043 8.129027 6.150884 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967220 4.805644 0.000000 39 H 3.106199 4.656189 2.418276 0.000000 40 H 5.015894 6.213964 6.027253 4.947688 0.000000 41 H 4.496400 6.265184 4.757432 2.498574 4.295687 42 H 6.249191 7.040886 4.525799 5.268858 4.283315 43 H 6.834168 5.632802 6.630871 8.308567 9.340943 44 H 7.179340 8.307597 3.721487 4.599615 6.795811 45 H 7.954341 6.669013 7.476456 9.284424 11.194584 46 H 5.593530 5.068752 4.187138 5.924881 9.419210 47 H 9.702680 8.500491 8.802338 10.710319 13.280695 48 H 7.897252 7.324944 6.270201 7.989296 11.843334 41 42 43 44 45 41 H 0.000000 42 H 6.057133 0.000000 43 H 10.454123 7.573248 0.000000 44 H 5.576972 4.162660 9.346184 0.000000 45 H 11.632319 9.326081 2.300789 10.309564 0.000000 46 H 8.412654 7.795591 4.762608 7.313071 4.292191 47 H 13.167656 11.193222 4.724827 11.460978 2.458078 48 H 10.446762 9.977177 6.318511 8.879809 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832808 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778984863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357149389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.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 -0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 813 241. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000038 -0.000001387 -0.000000764 2 9 0.000000031 -0.000000995 -0.000000416 3 9 -0.000000023 0.000000721 -0.000000378 4 8 -0.000000071 0.000000684 0.000000158 5 7 0.000000243 -0.000000498 0.000001075 6 7 0.000000173 -0.000000065 -0.000000648 7 7 -0.000000359 0.000000020 0.000001457 8 7 -0.000000115 -0.000000212 0.000001846 9 7 0.000000100 0.000001008 0.000000450 10 6 0.000000148 0.000000020 -0.000000100 11 6 0.000000041 -0.000000289 -0.000000796 12 6 -0.000000069 -0.000000513 0.000000543 13 6 -0.000000005 0.000000246 -0.000000148 14 6 -0.000000016 0.000000482 -0.000001297 15 6 -0.000000029 -0.000000593 -0.000000744 16 6 0.000000061 -0.000000259 -0.000000274 17 6 -0.000000123 0.000000932 -0.000000155 18 6 0.000000029 -0.000000524 -0.000000416 19 6 -0.000000046 -0.000000141 -0.000000399 20 6 0.000000097 0.000001168 -0.000000120 21 6 0.000000095 -0.000000667 0.000001573 22 6 0.000000095 -0.000001443 -0.000000819 23 6 -0.000000016 0.000000611 -0.000000335 24 6 -0.000000136 -0.000000247 -0.000000347 25 6 0.000000180 0.000000394 0.000002259 26 6 -0.000000053 -0.000000789 -0.000000359 27 6 -0.000000011 0.000000408 0.000000057 28 6 0.000000148 -0.000000339 -0.000000211 29 6 -0.000000074 0.000000790 0.000000202 30 6 0.000000057 0.000000369 0.000000114 31 6 -0.000000244 0.000000530 0.000000442 32 1 -0.000000116 -0.000000514 -0.000001057 33 1 -0.000000002 -0.000000585 0.000000644 34 1 0.000000043 -0.000001142 0.000000378 35 1 -0.000000091 0.000000973 -0.000001201 36 1 -0.000000042 0.000000642 -0.000001321 37 1 0.000000104 0.000000365 -0.000001878 38 1 0.000000033 0.000000757 0.000000750 39 1 -0.000000066 0.000001303 0.000000097 40 1 -0.000000004 -0.000000562 -0.000000505 41 1 -0.000000028 0.000001665 -0.000000023 42 1 0.000000021 -0.000001255 0.000001329 43 1 0.000000014 -0.000001787 -0.000000741 44 1 -0.000000026 0.000000605 0.000002519 45 1 0.000000032 -0.000001245 -0.000000711 46 1 0.000000015 0.000000742 0.000000084 47 1 0.000000008 -0.000000694 -0.000000278 48 1 -0.000000040 0.000001313 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002519 RMS 0.000000707 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 0.000000091 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -3.96D-11 DEPred=-7.92D-11 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00258 0.00363 0.00484 0.00514 0.00599 Eigenvalues --- 0.00793 0.01111 0.01247 0.01532 0.01735 Eigenvalues --- 0.01769 0.01845 0.01969 0.01999 0.02105 Eigenvalues --- 0.02150 0.02166 0.02179 0.02184 0.02200 Eigenvalues --- 0.02214 0.02228 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02293 0.02369 0.02455 0.02497 Eigenvalues --- 0.02528 0.03021 0.03399 0.03901 0.04824 Eigenvalues --- 0.04988 0.05189 0.05427 0.05604 0.05686 Eigenvalues --- 0.05778 0.06179 0.06495 0.07041 0.08017 Eigenvalues --- 0.08286 0.08382 0.09242 0.09632 0.12313 Eigenvalues --- 0.13492 0.14280 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16040 0.16122 0.16515 0.16928 Eigenvalues --- 0.17613 0.19258 0.20998 0.21689 0.21926 Eigenvalues --- 0.22477 0.22797 0.22856 0.23556 0.23817 Eigenvalues --- 0.24239 0.24277 0.24551 0.24887 0.25290 Eigenvalues --- 0.25647 0.25900 0.26503 0.27026 0.27204 Eigenvalues --- 0.28353 0.29173 0.29830 0.31399 0.31445 Eigenvalues --- 0.32478 0.33143 0.34010 0.34096 0.34430 Eigenvalues --- 0.34569 0.34643 0.34833 0.34858 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35642 0.35653 Eigenvalues --- 0.35767 0.35922 0.36133 0.36355 0.36767 Eigenvalues --- 0.37465 0.38965 0.41791 0.42502 0.42811 Eigenvalues --- 0.43032 0.43986 0.44260 0.45978 0.46300 Eigenvalues --- 0.46809 0.47175 0.47536 0.47859 0.48379 Eigenvalues --- 0.48892 0.49555 0.49823 0.50789 0.51673 Eigenvalues --- 0.53007 0.53589 0.55232 0.56340 0.61194 Eigenvalues --- 0.63805 0.67213 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.22786548D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57858541D-03 Quartic linear search produced a step of -0.29377. Iteration 1 RMS(Cart)= 0.00001988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 -0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 0.00000 1.90159 A11 1.93026 0.00000 -0.00000 0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 -0.00000 0.00000 0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 0.00000 1.90156 A34 1.89872 0.00000 -0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 -0.00000 -0.00000 -0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 -0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 0.00000 -0.00000 0.00000 2.11217 A59 2.24925 -0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 -0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 -0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 -0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 -0.00000 0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 -0.00000 -0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 -0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A81 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 -0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00000 0.00000 0.00000 -2.82730 D6 -0.74198 0.00000 0.00000 0.00000 0.00000 -0.74197 D7 1.37385 0.00000 0.00000 0.00000 0.00000 1.37385 D8 3.03542 0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 0.00000 0.00000 -1.03352 D11 1.04952 0.00000 0.00000 0.00000 0.00000 1.04953 D12 3.11568 0.00000 0.00000 0.00000 0.00000 3.11568 D13 1.96259 0.00000 0.00000 0.00000 0.00001 1.96260 D14 -2.23755 0.00000 0.00000 0.00000 0.00001 -2.23754 D15 -0.17140 0.00000 0.00000 0.00000 0.00001 -0.17139 D16 -0.01814 -0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 -0.00000 -0.00000 0.00000 0.00000 3.12770 D18 -3.02636 -0.00000 -0.00000 -0.00000 -0.00000 -3.02637 D19 0.11947 -0.00000 -0.00000 -0.00000 -0.00000 0.11947 D20 -0.00572 0.00000 0.00000 -0.00000 -0.00000 -0.00572 D21 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D22 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 0.00000 0.00000 3.13375 D26 0.01559 -0.00000 -0.00000 -0.00000 -0.00000 0.01559 D27 -3.13047 -0.00000 -0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D29 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D30 -0.90220 0.00000 -0.00000 0.00001 0.00000 -0.90220 D31 1.26400 0.00000 0.00000 0.00000 0.00000 1.26400 D32 -2.97265 0.00000 -0.00000 0.00001 0.00000 -2.97265 D33 -2.97260 0.00000 -0.00000 0.00001 0.00000 -2.97259 D34 -0.80639 0.00000 -0.00000 0.00000 0.00000 -0.80639 D35 1.24014 0.00000 -0.00000 0.00001 0.00000 1.24014 D36 1.19358 0.00000 -0.00000 0.00001 0.00000 1.19359 D37 -2.92340 0.00000 -0.00000 0.00000 0.00000 -2.92339 D38 -0.87687 0.00000 -0.00000 0.00001 0.00000 -0.87686 D39 1.23723 -0.00000 -0.00000 -0.00000 -0.00000 1.23723 D40 -0.84653 0.00000 -0.00000 -0.00000 -0.00000 -0.84653 D41 -2.95256 0.00000 -0.00000 -0.00000 -0.00000 -2.95256 D42 -2.99179 -0.00000 -0.00000 -0.00000 -0.00000 -2.99179 D43 1.20763 -0.00000 -0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 -0.00000 -0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 -0.00000 -0.00000 -0.00000 -0.00000 -0.88317 D46 -2.96693 0.00000 -0.00000 -0.00000 -0.00000 -2.96694 D47 1.21022 0.00000 -0.00000 -0.00000 -0.00000 1.21022 D48 -3.05756 0.00000 0.00000 0.00000 0.00000 -3.05756 D49 0.08103 0.00000 0.00000 0.00000 0.00000 0.08103 D50 1.16396 0.00000 0.00000 0.00000 0.00000 1.16396 D51 -1.98063 0.00000 0.00000 0.00000 0.00000 -1.98063 D52 -0.95432 -0.00000 0.00000 0.00000 0.00000 -0.95431 D53 2.18428 -0.00000 0.00000 -0.00000 0.00000 2.18428 D54 1.11756 -0.00000 -0.00001 0.00001 -0.00000 1.11755 D55 -0.98365 -0.00000 -0.00001 0.00001 -0.00000 -0.98366 D56 -3.07383 -0.00000 -0.00001 0.00001 -0.00000 -3.07383 D57 -1.06750 -0.00000 -0.00001 0.00001 -0.00000 -1.06750 D58 3.11448 -0.00000 -0.00001 0.00001 -0.00000 3.11448 D59 1.02430 -0.00000 -0.00001 0.00001 -0.00000 1.02430 D60 -3.12306 -0.00000 -0.00001 0.00001 -0.00000 -3.12307 D61 1.05891 -0.00000 -0.00001 0.00001 -0.00000 1.05891 D62 -1.03127 -0.00000 -0.00001 0.00001 -0.00000 -1.03127 D63 1.92797 0.00000 0.00001 0.00000 0.00001 1.92798 D64 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0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 -0.00000 -0.00000 -0.00000 3.13062 D88 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 0.00356 D89 -2.93453 0.00000 0.00001 -0.00000 0.00001 -2.93453 D90 0.20895 0.00000 0.00001 0.00000 0.00001 0.20895 D91 0.22281 0.00000 0.00001 0.00000 0.00001 0.22282 D92 -2.91689 0.00000 0.00001 0.00000 0.00001 -2.91688 D93 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 0.00000 -0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 0.00000 0.00000 -0.00121 D100 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11710 D105 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 -0.00000 -0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 0.00000 -0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 0.00000 -0.00000 0.00000 -0.00000 3.12248 D112 -0.01228 0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.147306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719711 2.594764 2 9 0 -3.548499 -0.954841 1.778530 3 9 0 -6.994538 -0.945069 -1.382982 4 8 0 -0.814695 0.222580 -1.278033 5 7 0 -2.097944 2.014386 0.698572 6 7 0 1.549811 -1.063094 0.252813 7 7 0 -1.832677 2.723068 -0.422924 8 7 0 -3.638120 3.568450 0.633388 9 7 0 8.612147 1.019708 -1.665169 10 6 0 -1.509664 -0.228790 -0.144030 11 6 0 -0.881545 -1.592055 0.276923 12 6 0 -1.347330 0.810981 0.992387 13 6 0 -2.997375 -0.431840 -0.467393 14 6 0 -0.813229 -2.562907 -0.906244 15 6 0 0.483070 -1.423739 0.893562 16 6 0 -3.942578 -0.781203 0.494761 17 6 0 -3.470312 -0.266421 -1.769008 18 6 0 2.649740 -0.992360 1.080792 19 6 0 -5.287166 -0.959090 0.221191 20 6 0 -4.810825 -0.435681 -2.096700 21 6 0 -3.181644 2.524967 1.303405 22 6 0 2.404303 -1.311087 2.387668 23 6 0 -5.698481 -0.778905 -1.090266 24 6 0 3.943156 -0.575762 0.505417 25 6 0 -2.782846 3.642503 -0.414589 26 6 0 5.141581 -0.713979 1.215397 27 6 0 3.975160 -0.026230 -0.781529 28 6 0 6.343820 -0.303492 0.662328 29 6 0 5.172798 0.385648 -1.344627 30 6 0 6.363284 0.250390 -0.622599 31 6 0 7.607152 0.675839 -1.200128 32 1 0 -1.539512 -2.010879 1.044087 33 1 0 -0.290319 1.069773 1.080931 34 1 0 -1.705014 0.422721 1.945129 35 1 0 -0.146048 -2.170500 -1.674222 36 1 0 -1.805644 -2.709190 -1.339330 37 1 0 -0.434492 -3.531954 -0.572746 38 1 0 -0.993025 1.173775 -1.371714 39 1 0 -2.753572 -0.004789 -2.537704 40 1 0 -5.985368 -1.226415 1.003869 41 1 0 -5.166843 -0.304938 -3.111204 42 1 0 -3.589776 2.111648 2.214391 43 1 0 3.087504 -1.316039 3.223789 44 1 0 -2.853472 4.391697 -1.189573 45 1 0 5.144375 -1.157921 2.205005 46 1 0 3.046696 0.073343 -1.331467 47 1 0 7.268795 -0.414903 1.216617 48 1 0 5.191305 0.813126 -2.340761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441134 0.000000 3 F 8.740249 4.676584 0.000000 4 O 4.606259 4.266449 6.290062 0.000000 5 N 5.064257 3.476597 6.088339 2.960450 0.000000 6 N 2.560557 5.322809 8.700325 3.096342 4.793297 7 N 5.959206 4.617083 6.404822 2.831949 1.352905 8 N 7.145799 4.666855 5.975211 4.777039 2.188951 9 N 9.352720 12.792155 15.732406 9.468402 11.012842 10 C 3.850643 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367304 2.390661 3.829338 12 C 3.656299 2.929384 6.373150 2.405145 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855253 14 C 3.925559 4.156392 6.407282 2.810190 5.017722 15 C 1.747183 4.154105 7.831118 3.018342 4.303529 16 C 5.225512 1.354072 3.587092 3.732832 3.355523 17 C 6.241874 3.614563 3.609674 2.744536 3.629660 18 C 2.536185 6.237500 9.954120 4.363765 5.632682 19 C 6.530940 2.334156 2.342795 4.862819 4.386410 20 C 7.387508 4.108576 2.353183 4.131898 4.601749 21 C 5.927768 3.531202 5.813432 4.191330 1.341984 22 C 1.717087 5.994482 10.133607 5.113849 5.846541 23 C 7.486016 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608510 11.105656 5.143461 6.575794 25 C 7.091311 5.150881 6.302535 4.039186 2.087819 26 C 4.712210 8.711637 12.413314 6.524688 7.753825 27 C 4.967133 8.001354 11.024531 4.821943 6.575515 28 C 6.085795 9.976379 13.509504 7.435461 8.754270 29 C 6.286279 9.360130 12.239948 5.990083 7.726003 30 C 6.763712 10.269442 13.432747 7.207895 8.743543 31 C 8.195601 11.661049 14.692519 8.434395 9.979261 32 H 2.780062 2.385509 6.064975 3.302415 4.078478 33 H 3.339767 3.898903 7.421388 2.560745 2.075090 34 H 3.322116 2.307351 6.397361 3.349850 2.059537 35 H 4.385132 4.997599 6.963355 2.516126 5.191659 36 H 4.794236 3.979490 5.480753 3.095322 5.152733 37 H 3.836545 4.676222 7.098074 3.839077 5.928339 38 H 5.209745 4.580992 6.364572 0.972290 2.492700 39 H 6.446269 4.490477 4.494808 2.323298 3.870452 40 H 6.937732 2.571416 2.606653 5.834597 5.070311 41 H 8.340398 5.191427 2.595570 4.751840 5.414038 42 H 5.801113 3.097585 5.820397 4.844242 2.129021 43 H 2.454607 6.801160 11.090876 6.153122 6.660129 44 H 8.040621 6.154524 6.757728 4.641763 3.128502 45 H 4.447791 8.705698 12.659864 7.039024 8.048854 46 H 4.889545 7.363820 10.092878 3.864643 5.861401 47 H 6.789965 10.845328 14.507986 8.483660 9.690491 48 H 7.106667 9.822345 12.349225 6.127820 7.988349 6 7 8 9 10 6 N 0.000000 7 N 5.121803 0.000000 8 N 6.964959 2.256122 0.000000 9 N 7.608766 10.655466 12.721968 0.000000 10 C 3.195924 2.982547 4.421961 10.311336 0.000000 11 C 2.488347 4.473782 5.861449 10.036095 1.558918 12 C 3.528817 2.427910 3.602809 10.310061 1.548844 13 C 4.646942 3.363323 4.198165 11.761065 1.535929 14 C 3.029324 5.405035 6.924161 10.111815 2.552272 15 C 1.295592 4.928675 6.478723 8.865632 2.544698 16 C 5.504938 4.192105 4.362499 12.865835 2.575323 17 C 5.470290 3.664810 4.528344 12.151161 2.546784 18 C 1.378549 6.013121 7.780638 6.865786 4.402711 19 C 6.837841 5.089859 4.836102 14.165624 3.864744 20 C 6.809666 4.652804 4.986149 13.508536 3.841014 21 C 6.030306 2.199810 1.321419 12.254458 3.531822 22 C 2.312847 6.490442 7.962302 7.771449 4.785394 23 C 7.377151 5.258669 5.110339 14.434666 4.329455 24 C 2.455485 6.715977 8.640985 5.390403 5.502310 25 C 6.431173 1.322215 1.354708 11.759629 4.084252 26 C 3.734871 7.945921 9.785759 4.831993 6.806064 27 C 2.833244 6.435698 8.537314 4.834920 5.525461 28 C 4.871059 8.785951 10.706628 3.509047 7.895125 29 C 4.216243 7.442429 9.574708 3.511966 6.817203 30 C 5.065679 8.563164 10.612026 2.595417 7.902021 31 C 6.467326 9.690488 11.755216 1.159536 9.222257 32 H 3.326909 4.964707 5.975093 10.935296 2.142044 33 H 2.936150 2.715480 4.201363 9.316516 2.161850 34 H 3.957962 3.303872 3.918312 10.946893 2.197092 35 H 2.795666 5.325174 7.103180 9.321132 2.823326 36 H 4.062466 5.509080 6.830692 11.069834 2.769247 37 H 3.273267 6.411136 7.882495 10.185907 3.500097 38 H 3.756153 2.001381 4.092850 9.610889 1.934247 39 H 5.236993 3.572331 4.858630 11.445107 2.706873 40 H 7.574277 5.905844 5.351407 15.008540 4.727034 41 H 7.550156 5.245220 5.600187 13.917840 4.710083 42 H 6.351545 3.227485 2.150390 12.850301 3.920035 43 H 3.354874 7.336285 8.706458 7.738172 5.801574 44 H 7.157103 2.100975 2.148626 11.960641 4.924214 45 H 4.091569 8.405197 10.096572 5.634337 7.117407 46 H 2.458068 5.626258 7.795075 5.655193 4.718231 47 H 5.835740 9.765847 11.626180 3.488179 8.885232 48 H 4.848434 7.527437 9.715767 3.493030 7.128408 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082942 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863950 4.489795 17 C 3.555960 3.645977 1.394717 3.616393 4.904885 18 C 3.670941 4.385934 5.882258 4.290348 2.217115 19 C 4.451207 4.387505 2.448527 4.884614 5.827830 20 C 4.733976 4.805457 2.437880 4.682206 6.159810 21 C 4.826385 2.529662 3.451432 6.031451 5.402812 22 C 3.915480 4.530423 6.172728 4.771731 2.436427 23 C 5.072799 5.079143 2.793636 5.204057 6.524029 24 C 4.935869 5.490851 7.009853 5.344598 3.583562 25 C 5.611928 3.472436 4.080329 6.529030 6.168005 26 C 6.158717 6.669423 8.315887 6.586323 4.723247 27 C 5.211498 5.672442 6.991383 5.420235 4.117482 28 C 7.349478 7.778481 9.410136 7.667380 5.971332 29 C 6.572351 6.939352 8.257696 6.687202 5.502446 30 C 7.529361 7.897848 9.386770 7.713457 6.299076 31 C 8.909713 9.219985 10.687368 9.026553 7.716496 32 H 1.094018 2.828868 2.627413 2.153141 2.111452 33 H 2.842763 1.091827 3.461256 4.173567 2.617411 34 H 2.742323 1.089221 2.867182 4.223693 3.050069 35 H 2.163913 4.176495 3.550977 1.090368 2.747173 36 H 2.171227 4.247182 2.714189 1.092635 3.446216 37 H 2.164487 4.705741 4.023702 1.092572 2.727004 38 H 3.221839 2.417876 2.722721 3.769851 3.749322 39 H 3.734437 3.886456 2.127910 3.601466 4.925735 40 H 5.168283 5.065817 3.424042 5.673250 6.472387 41 H 5.612473 5.716066 3.422344 5.377196 7.015084 42 H 4.980534 2.865937 3.743292 6.268895 5.552624 43 H 4.951116 5.401029 7.171637 5.816147 3.496374 44 H 6.468724 4.455439 4.879421 7.253232 7.020774 45 H 6.341741 6.891245 8.599825 6.866360 4.849567 46 H 4.559775 5.025124 6.126387 4.693575 3.710012 47 H 8.288351 8.705785 10.403385 8.627837 6.867910 48 H 7.036809 7.339185 8.491992 7.036325 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621682 6.789947 0.000000 19 C 1.383619 2.782380 7.983388 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487648 4.161118 6.813676 4.212252 4.793785 22 C 6.644304 7.271890 1.367388 7.998514 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888418 7.760684 1.475648 9.242650 9.133610 25 C 4.662733 4.193656 7.295965 5.277357 4.855284 26 C 9.112946 9.125332 2.510953 10.478897 10.492751 27 C 8.055401 7.514510 2.481610 9.363031 8.893304 28 C 10.298848 10.110883 3.780989 11.657797 11.491554 29 C 9.372031 8.678055 3.761301 10.661657 10.045542 30 C 10.417460 9.913675 4.270407 11.743415 11.291783 31 C 11.764008 11.132011 5.706261 13.075036 12.499819 32 H 2.754739 3.832052 4.311445 3.978483 4.800758 33 H 4.136267 4.474363 3.591147 5.461128 5.727015 34 H 2.925695 4.169653 4.659765 4.208702 5.169071 35 H 4.587840 3.832131 4.098115 5.611701 4.994820 36 H 3.412845 2.987116 5.353031 4.197508 3.843640 37 H 4.583980 4.616378 4.323912 5.549631 5.573296 38 H 4.000692 2.892915 4.896597 5.052336 4.206132 39 H 3.348493 1.083080 6.577582 3.865397 2.147660 40 H 2.151835 3.864704 8.638621 1.082374 3.408568 41 H 3.837791 2.163607 8.896311 3.398124 1.083080 42 H 3.383813 4.640793 7.060557 4.035272 5.154159 43 H 7.560139 8.308710 2.211072 8.903825 9.563798 44 H 5.548155 4.734374 8.026703 6.045167 5.287502 45 H 9.254165 9.528923 2.741253 10.620362 10.868869 46 H 7.274291 6.540510 2.666888 8.539902 7.911089 47 H 11.240558 11.147395 4.656993 12.607108 12.525803 48 H 9.695871 8.747339 4.628862 10.931729 10.082743 21 22 23 24 25 21 C 0.000000 22 C 6.862488 0.000000 23 C 4.793715 8.833706 0.000000 24 C 7.811151 2.540008 9.774898 0.000000 25 C 2.087925 7.700469 5.339131 7.992452 0.000000 26 C 8.931662 3.037012 11.082745 1.399785 9.188707 27 C 7.878794 3.763278 9.707789 1.399728 7.698370 28 C 9.957189 4.417220 12.178448 2.421144 10.001333 29 C 9.021388 4.947069 10.936433 2.420534 8.646638 30 C 9.999441 5.212815 12.114632 2.794989 9.757120 31 C 11.228760 6.624937 13.385373 4.230869 10.833754 32 H 4.830915 4.224760 4.834278 5.692924 5.969451 33 H 3.244510 3.825839 6.113912 4.578353 3.881780 34 H 2.647959 4.482011 5.158033 5.913677 4.134851 35 H 6.334707 4.872559 5.753872 4.900572 6.506181 36 H 6.022776 5.793864 4.352265 6.403383 6.492618 37 H 6.910360 4.664232 5.962942 5.391225 7.550670 38 H 3.711069 5.643521 5.102302 5.563307 3.195961 39 H 4.619202 7.250475 3.371472 7.377856 4.220334 40 H 4.692915 8.503449 2.160548 9.962299 5.997877 41 H 5.606973 9.411280 2.142773 9.805375 5.342047 42 H 1.080417 6.904645 4.870595 8.178498 3.147410 43 H 7.598909 1.079762 9.802709 2.944436 8.502114 44 H 3.131663 8.541815 5.902462 8.587363 1.080221 45 H 9.148723 2.750422 11.338871 2.161119 9.630534 46 H 7.193416 4.020110 8.789916 2.144556 6.896603 47 H 10.856429 5.083089 13.175904 3.404637 10.961700 48 H 9.290674 5.885380 11.076360 3.404059 8.677707 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138674 8.075136 7.516940 8.387214 33 H 5.718863 4.781662 6.787701 6.016394 6.916923 34 H 6.978572 6.316692 8.182707 7.624183 8.468787 35 H 6.199224 4.730661 7.145878 5.910385 7.024103 36 H 7.666253 6.397430 8.729707 7.633918 8.718038 37 H 6.498540 5.637262 7.608803 6.883684 7.779355 38 H 6.920271 5.145016 7.755575 6.216048 7.451785 39 H 8.770528 6.954167 9.648418 8.025161 9.319324 40 H 11.140750 10.190201 12.368399 11.516025 12.542549 41 H 11.187064 9.438288 12.113419 10.512178 11.808699 42 H 9.231400 8.412747 10.340122 9.613968 10.515521 43 H 2.935191 4.300479 4.264965 5.302321 5.289531 44 H 9.786352 8.143389 10.491164 8.971816 10.120300 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229730 3.324493 0.000000 34 H 9.832250 2.600322 1.779572 0.000000 35 H 8.272758 3.058827 4.255708 4.717507 0.000000 36 H 10.003926 2.497828 4.736500 4.539457 1.776682 37 H 9.097646 2.479695 4.891965 4.857301 1.774825 38 H 8.616289 4.034447 2.553444 3.474544 3.463099 39 H 10.468857 4.281071 4.507418 4.623638 3.497869 40 H 13.900819 4.514713 6.141009 4.682632 6.493159 41 H 12.953343 5.773579 6.576041 6.170920 5.545595 42 H 11.793713 4.750623 3.640968 2.545055 6.731818 43 H 6.630674 5.161703 4.657642 5.256090 5.930976 44 H 11.101007 6.907148 4.770757 5.186336 7.115297 45 H 4.585070 6.837369 5.980139 7.034209 6.637944 46 H 4.601957 5.569609 4.236532 5.782465 3.917388 47 H 2.672986 8.953390 7.704731 9.042212 8.149784 48 H 2.675109 8.045875 6.466997 8.128991 6.150906 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967218 4.805642 0.000000 39 H 3.106196 4.656187 2.418279 0.000000 40 H 5.015904 6.213972 6.027254 4.947688 0.000000 41 H 4.496402 6.265185 4.757434 2.498574 4.295687 42 H 6.249204 7.040894 4.525800 5.268867 4.283327 43 H 6.834166 5.632798 6.630878 8.308571 9.340936 44 H 7.179343 8.307597 3.721486 4.599622 6.795817 45 H 7.954339 6.669010 7.476457 9.284426 11.194579 46 H 5.593546 5.068776 4.187113 5.924881 9.419201 47 H 9.702684 8.500498 8.802331 10.710320 13.280687 48 H 7.897270 7.324971 6.270173 7.989296 11.843323 41 42 43 44 45 41 H 0.000000 42 H 6.057144 0.000000 43 H 10.454124 7.573241 0.000000 44 H 5.576982 4.162660 9.346187 0.000000 45 H 11.632321 9.326069 2.300792 10.309557 0.000000 46 H 8.412656 7.795547 4.762605 7.313023 4.292191 47 H 13.167659 11.193194 4.724827 11.460953 2.458078 48 H 10.446765 9.977122 6.318508 8.879744 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0783043395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0361208087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2234 2107. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1432 723. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000020 -0.000001386 -0.000000911 2 9 -0.000000004 -0.000000998 -0.000000444 3 9 -0.000000019 0.000000711 -0.000000386 4 8 -0.000000046 0.000000698 0.000000168 5 7 0.000000049 -0.000000430 0.000001183 6 7 0.000000058 -0.000000194 -0.000000560 7 7 -0.000000017 0.000000273 0.000001742 8 7 -0.000000179 -0.000000430 0.000001905 9 7 -0.000000050 0.000000820 0.000000509 10 6 0.000000060 0.000000072 -0.000000049 11 6 0.000000005 -0.000000186 -0.000000785 12 6 0.000000012 -0.000000493 0.000000588 13 6 -0.000000014 0.000000252 -0.000000189 14 6 -0.000000012 0.000000447 -0.000001328 15 6 -0.000000018 -0.000000594 -0.000000670 16 6 0.000000019 -0.000000298 -0.000000316 17 6 -0.000000003 0.000000972 -0.000000004 18 6 0.000000033 -0.000000570 -0.000000510 19 6 0.000000055 -0.000000185 -0.000000373 20 6 -0.000000024 0.000001150 -0.000000121 21 6 0.000000120 -0.000000828 0.000001488 22 6 0.000000041 -0.000001285 -0.000000685 23 6 -0.000000022 0.000000568 -0.000000323 24 6 -0.000000017 -0.000000223 -0.000000287 25 6 0.000000084 0.000000318 0.000002058 26 6 -0.000000039 -0.000000672 -0.000000379 27 6 -0.000000065 0.000000409 0.000000049 28 6 -0.000000000 -0.000000416 0.000000035 29 6 -0.000000193 0.000000673 0.000000077 30 6 -0.000000101 0.000000264 0.000000141 31 6 0.000000309 0.000000819 0.000000187 32 1 -0.000000046 -0.000000495 -0.000001082 33 1 -0.000000025 -0.000000598 0.000000644 34 1 0.000000034 -0.000001096 0.000000301 35 1 -0.000000082 0.000000954 -0.000001173 36 1 -0.000000024 0.000000655 -0.000001353 37 1 0.000000074 0.000000323 -0.000001884 38 1 0.000000014 0.000000741 0.000000696 39 1 -0.000000034 0.000001401 0.000000097 40 1 0.000000008 -0.000000598 -0.000000544 41 1 -0.000000045 0.000001697 -0.000000050 42 1 -0.000000012 -0.000001260 0.000001246 43 1 0.000000031 -0.000001769 -0.000000716 44 1 -0.000000030 0.000000649 0.000002485 45 1 0.000000029 -0.000001159 -0.000000646 46 1 0.000000005 0.000000693 0.000000048 47 1 0.000000060 -0.000000641 -0.000000252 48 1 -0.000000000 0.000001242 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002485 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000102 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 1.36D-12 DEPred=-3.15D-11 R=-4.33D-02 Trust test=-4.33D-02 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00258 0.00363 0.00484 0.00514 0.00599 Eigenvalues --- 0.00793 0.01111 0.01247 0.01532 0.01735 Eigenvalues --- 0.01769 0.01845 0.01969 0.01999 0.02105 Eigenvalues --- 0.02150 0.02166 0.02179 0.02184 0.02200 Eigenvalues --- 0.02214 0.02228 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02293 0.02369 0.02455 0.02497 Eigenvalues --- 0.02528 0.03021 0.03399 0.03901 0.04824 Eigenvalues --- 0.04988 0.05189 0.05427 0.05604 0.05686 Eigenvalues --- 0.05778 0.06179 0.06495 0.07041 0.08017 Eigenvalues --- 0.08286 0.08382 0.09242 0.09632 0.12313 Eigenvalues --- 0.13492 0.14280 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16040 0.16122 0.16515 0.16928 Eigenvalues --- 0.17613 0.19258 0.20998 0.21689 0.21926 Eigenvalues --- 0.22477 0.22797 0.22856 0.23556 0.23817 Eigenvalues --- 0.24239 0.24277 0.24551 0.24887 0.25290 Eigenvalues --- 0.25647 0.25900 0.26503 0.27026 0.27204 Eigenvalues --- 0.28353 0.29173 0.29830 0.31399 0.31445 Eigenvalues --- 0.32478 0.33143 0.34010 0.34096 0.34430 Eigenvalues --- 0.34569 0.34643 0.34833 0.34858 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35642 0.35653 Eigenvalues --- 0.35767 0.35922 0.36133 0.36355 0.36767 Eigenvalues --- 0.37465 0.38965 0.41791 0.42502 0.42811 Eigenvalues --- 0.43032 0.43986 0.44260 0.45978 0.46300 Eigenvalues --- 0.46809 0.47175 0.47536 0.47859 0.48379 Eigenvalues --- 0.48892 0.49555 0.49823 0.50789 0.51673 Eigenvalues --- 0.53007 0.53589 0.55232 0.56340 0.61194 Eigenvalues --- 0.63805 0.67213 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.80858458D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57858546D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 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0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-6.933172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749463 -1.719636 2.594783 2 9 0 -3.548522 -0.954878 1.778510 3 9 0 -6.994509 -0.945118 -1.383059 4 8 0 -0.814687 0.222638 -1.277990 5 7 0 -2.097998 2.014393 0.698620 6 7 0 1.549823 -1.063070 0.252820 7 7 0 -1.832721 2.723100 -0.422858 8 7 0 -3.638210 3.568421 0.633423 9 7 0 8.612187 1.019567 -1.665237 10 6 0 -1.509668 -0.228760 -0.144006 11 6 0 -0.881534 -1.592021 0.276937 12 6 0 -1.347368 0.810997 0.992429 13 6 0 -2.997370 -0.431829 -0.467396 14 6 0 -0.813210 -2.562865 -0.906236 15 6 0 0.483080 -1.423696 0.893576 16 6 0 -3.942583 -0.781227 0.494737 17 6 0 -3.470290 -0.266396 -1.769015 18 6 0 2.649752 -0.992326 1.080797 19 6 0 -5.287163 -0.959135 0.221142 20 6 0 -4.810795 -0.435675 -2.096732 21 6 0 -3.181726 2.524938 1.303434 22 6 0 2.404314 -1.311024 2.387679 23 6 0 -5.698460 -0.778934 -1.090319 24 6 0 3.943174 -0.575757 0.505410 25 6 0 -2.782912 3.642513 -0.414532 26 6 0 5.141594 -0.713949 1.215402 27 6 0 3.975186 -0.026284 -0.781561 28 6 0 6.343839 -0.303498 0.662318 29 6 0 5.172829 0.385557 -1.344674 30 6 0 6.363312 0.250322 -0.622636 31 6 0 7.607187 0.675732 -1.200182 32 1 0 -1.539496 -2.010857 1.044099 33 1 0 -0.290363 1.069806 1.080992 34 1 0 -1.705060 0.422718 1.945160 35 1 0 -0.146054 -2.170434 -1.674224 36 1 0 -1.805628 -2.709176 -1.339306 37 1 0 -0.434438 -3.531902 -0.572751 38 1 0 -0.993031 1.173831 -1.371661 39 1 0 -2.753543 -0.004737 -2.537696 40 1 0 -5.985372 -1.226486 1.003803 41 1 0 -5.166799 -0.304920 -3.111240 42 1 0 -3.589871 2.111594 2.214403 43 1 0 3.087514 -1.315966 3.223801 44 1 0 -2.853537 4.391717 -1.189504 45 1 0 5.144382 -1.157842 2.205031 46 1 0 3.046725 0.073270 -1.331508 47 1 0 7.268811 -0.414889 1.216615 48 1 0 5.191344 0.812988 -2.340829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441152 0.000000 3 F 8.740264 4.676584 0.000000 4 O 4.606231 4.266450 6.290063 0.000000 5 N 5.064231 3.476601 6.088342 2.960449 0.000000 6 N 2.560556 5.322834 8.700323 3.096342 4.793341 7 N 5.959172 4.617090 6.404832 2.831952 1.352905 8 N 7.145778 4.666852 5.975197 4.777033 2.188951 9 N 9.352723 12.792212 15.732405 9.468422 11.012973 10 C 3.850629 2.894865 5.668501 1.404521 2.467364 11 C 2.837049 3.126259 6.367302 2.390660 3.829337 12 C 3.656274 2.929388 6.373153 2.405144 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855252 14 C 3.925572 4.156371 6.407256 2.810201 5.017722 15 C 1.747182 4.154121 7.831120 3.018330 4.303537 16 C 5.225524 1.354072 3.587092 3.732833 3.355526 17 C 6.241871 3.614563 3.609674 2.744537 3.629656 18 C 2.536185 6.237533 9.954125 4.363755 5.632721 19 C 6.530956 2.334156 2.342795 4.862820 4.386413 20 C 7.387512 4.108576 2.353183 4.131899 4.601748 21 C 5.927751 3.531198 5.813419 4.191325 1.341984 22 C 1.717087 5.994513 10.133619 5.113826 5.846549 23 C 7.486027 3.589340 1.339051 4.988948 4.895539 24 C 3.984185 7.608550 11.105658 5.143461 6.575863 25 C 7.091282 5.150883 6.302535 4.039184 2.087819 26 C 4.712210 8.711674 12.413317 6.524683 7.753877 27 C 4.967135 8.001403 11.024530 4.821959 6.575627 28 C 6.085795 9.976421 13.509506 7.435463 8.754344 29 C 6.286281 9.360183 12.239947 5.990104 7.726130 30 C 6.763714 10.269492 13.432748 7.207907 8.743651 31 C 8.195604 11.661104 14.692519 8.434412 9.979383 32 H 2.780065 2.385505 6.064986 3.302415 4.078470 33 H 3.339728 3.898907 7.421391 2.560744 2.075090 34 H 3.322104 2.307357 6.397366 3.349850 2.059537 35 H 4.385156 4.997573 6.963297 2.516121 5.191652 36 H 4.794239 3.979449 5.480721 3.095361 5.152739 37 H 3.836561 4.676216 7.098069 3.839079 5.928339 38 H 5.209713 4.580995 6.364575 0.972290 2.492701 39 H 6.446260 4.490478 4.494808 2.323299 3.870447 40 H 6.937753 2.571416 2.606652 5.834598 5.070317 41 H 8.340400 5.191427 2.595570 4.751841 5.414035 42 H 5.801106 3.097574 5.820376 4.844235 2.129021 43 H 2.454607 6.801193 11.090892 6.153097 6.660132 44 H 8.040589 6.154527 6.757731 4.641762 3.128502 45 H 4.447790 8.705728 12.659871 7.039011 8.048877 46 H 4.889548 7.363871 10.092877 3.864671 5.861532 47 H 6.789964 10.845369 14.507990 8.483658 9.690555 48 H 7.106670 9.822402 12.349222 6.127851 7.988501 6 7 8 9 10 6 N 0.000000 7 N 5.121838 0.000000 8 N 6.965002 2.256122 0.000000 9 N 7.608765 10.655592 12.722135 0.000000 10 C 3.195939 2.982550 4.421953 10.311373 0.000000 11 C 2.488346 4.473784 5.861442 10.036094 1.558918 12 C 3.528862 2.427909 3.602808 10.310162 1.548845 13 C 4.646950 3.363327 4.198151 11.761088 1.535929 14 C 3.029310 5.405042 6.924149 10.111775 2.552272 15 C 1.295592 4.928677 6.478730 8.865632 2.544699 16 C 5.504951 4.192113 4.362489 12.865870 2.575323 17 C 5.470286 3.664814 4.528325 12.151161 2.546784 18 C 1.378549 6.013147 7.780682 6.865788 4.402721 19 C 6.837849 5.089868 4.836092 14.165649 3.864744 20 C 6.809660 4.652810 4.986129 13.508529 3.841014 21 C 6.030352 2.199810 1.321419 12.254613 3.531814 22 C 2.312847 6.490435 7.962317 7.771452 4.785392 23 C 7.377151 5.258678 5.110324 14.434672 4.329455 24 C 2.455485 6.716033 8.641063 5.390404 5.502329 25 C 6.431209 1.322215 1.354708 11.759779 4.084249 26 C 3.734873 7.945960 9.785824 4.831994 6.806077 27 C 2.833241 6.435804 8.537440 4.834921 5.525495 28 C 4.871060 8.786013 10.706721 3.509048 7.895144 29 C 4.216240 7.442553 9.574858 3.511967 6.817240 30 C 5.065679 8.563264 10.612158 2.595418 7.902051 31 C 6.467326 9.690604 11.755369 1.159536 9.222291 32 H 3.326908 4.964705 5.975081 10.935294 2.142044 33 H 2.936207 2.715477 4.201365 9.316636 2.161850 34 H 3.958010 3.303872 3.918312 10.946999 2.197093 35 H 2.795667 5.325170 7.103157 9.321104 2.823315 36 H 4.062460 5.509105 6.830683 11.069807 2.769259 37 H 3.273223 6.411140 7.882487 10.185815 3.500098 38 H 3.756164 2.001385 4.092846 9.610942 1.934247 39 H 5.236984 3.572331 4.858610 11.445095 2.706873 40 H 7.574289 5.905854 5.351401 15.008573 4.727035 41 H 7.550145 5.245224 5.600166 13.917817 4.710083 42 H 6.351595 3.227485 2.150390 12.850461 3.920025 43 H 3.354874 7.336272 8.706472 7.738179 5.801570 44 H 7.157135 2.100975 2.148626 11.960792 4.924212 45 H 4.091573 8.405205 10.096605 5.634337 7.117411 46 H 2.458064 5.626388 7.795216 5.655194 4.718273 47 H 5.835741 9.765897 11.626263 3.488179 8.885248 48 H 4.848431 7.527592 9.715946 3.493031 7.128452 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908094 3.082929 0.000000 15 C 1.506901 2.890358 3.866469 2.493470 0.000000 16 C 3.174089 3.085128 1.393272 3.863928 4.489803 17 C 3.555961 3.645976 1.394716 3.616384 4.904882 18 C 3.670941 4.385973 5.882266 4.290338 2.217115 19 C 4.451204 4.387508 2.448527 4.884587 5.827837 20 C 4.733976 4.805458 2.437880 4.682190 6.159808 21 C 4.826378 2.529661 3.451419 6.031438 5.402823 22 C 3.915481 4.530432 6.172733 4.771734 2.436428 23 C 5.072797 5.079145 2.793636 5.204033 6.524032 24 C 4.935869 5.490912 7.009866 5.344579 3.583563 25 C 5.611925 3.472435 4.080324 6.529028 6.168008 26 C 6.158718 6.669469 8.315897 6.586314 4.723248 27 C 5.211496 5.672537 6.991403 5.420196 4.117481 28 C 7.349478 7.778543 9.410149 7.667362 5.971333 29 C 6.572348 6.939455 8.257718 6.687158 5.502445 30 C 7.529360 7.897936 9.386789 7.713424 6.299076 31 C 8.909712 9.220081 10.687390 9.026516 7.716496 32 H 1.094018 2.828858 2.627421 2.153141 2.111452 33 H 2.842765 1.091827 3.461257 4.173577 2.617421 34 H 2.742323 1.089220 2.867183 4.223691 3.050087 35 H 2.163913 4.176496 3.550942 1.090368 2.747184 36 H 2.171227 4.247188 2.714182 1.092635 3.446216 37 H 2.164487 4.705741 4.023702 1.092572 2.726992 38 H 3.221839 2.417876 2.722722 3.769861 3.749313 39 H 3.734440 3.886454 2.127910 3.601468 4.925728 40 H 5.168280 5.065821 3.424042 5.673220 6.472397 41 H 5.612474 5.716066 3.422344 5.377182 7.015079 42 H 4.980525 2.865936 3.743274 6.268876 5.552639 43 H 4.951117 5.401034 7.171642 5.816151 3.496374 44 H 6.468722 4.455439 4.879418 7.253233 7.020774 45 H 6.341745 6.891267 8.599831 6.866365 4.849570 46 H 4.559771 5.025235 6.126411 4.693523 3.710011 47 H 8.288351 8.705838 10.403397 8.627825 6.867910 48 H 7.036805 7.339304 8.492018 7.036271 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621700 6.789942 0.000000 19 C 1.383619 2.782380 7.983404 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487638 4.161100 6.813725 4.212242 4.793769 22 C 6.644322 7.271886 1.367388 7.998533 8.540139 23 C 2.365483 2.384967 8.628553 1.386205 1.385151 24 C 7.888441 7.760680 1.475648 9.242667 9.133604 25 C 4.662733 4.193647 7.295997 5.277358 4.855277 26 C 9.112967 9.125327 2.510954 10.478914 10.492746 27 C 8.055430 7.514508 2.481610 9.363052 8.893297 28 C 10.298873 10.110879 3.780989 11.657817 11.491548 29 C 9.372063 8.678054 3.761301 10.661680 10.045535 30 C 10.417490 9.913673 4.270408 11.743437 11.291776 31 C 11.764041 11.132011 5.706263 13.075060 12.499812 32 H 2.754744 3.832065 4.311445 3.978490 4.800772 33 H 4.136270 4.474361 3.591193 5.461131 5.727015 34 H 2.925699 4.169654 4.659814 4.208707 5.169073 35 H 4.587801 3.832086 4.098123 5.611653 4.994768 36 H 3.412811 2.987126 5.353026 4.197466 3.843635 37 H 4.583975 4.616381 4.323875 5.549625 5.573297 38 H 4.000694 2.892914 4.896596 5.052339 4.206133 39 H 3.348493 1.083079 6.577570 3.865396 2.147660 40 H 2.151835 3.864704 8.638642 1.082374 3.408567 41 H 3.837791 2.163607 8.896301 3.398124 1.083080 42 H 3.383795 4.640771 7.060615 4.035253 5.154136 43 H 7.560159 8.308706 2.211073 8.903848 9.563799 44 H 5.548157 4.734367 8.026729 6.045170 5.287498 45 H 9.254182 9.528919 2.741254 10.620378 10.868865 46 H 7.274323 6.540510 2.666889 8.539922 7.911082 47 H 11.240582 11.147391 4.656993 12.607127 12.525797 48 H 9.695906 8.747339 4.628863 10.931753 10.082734 21 22 23 24 25 21 C 0.000000 22 C 6.862509 0.000000 23 C 4.793701 8.833716 0.000000 24 C 7.811232 2.540009 9.774903 0.000000 25 C 2.087925 7.700469 5.339129 7.992517 0.000000 26 C 8.931730 3.037011 11.082750 1.399785 9.188756 27 C 7.878917 3.763281 9.707793 1.399728 7.698485 28 C 9.957281 4.417220 12.178453 2.421144 10.001409 29 C 9.021531 4.947072 10.936438 2.420535 8.646776 30 C 9.999568 5.212818 12.114638 2.794989 9.757237 31 C 11.228904 6.624940 13.385379 4.230870 10.833891 32 H 4.830901 4.224762 4.834289 5.692923 5.969445 33 H 3.244513 3.825842 6.113914 4.578429 3.881779 34 H 2.647958 4.482035 5.158037 5.913745 4.134851 35 H 6.334687 4.872578 5.753818 4.900570 6.506165 36 H 6.022762 5.793864 4.352237 6.403372 6.492629 37 H 6.910352 4.664221 5.962939 5.391169 7.550668 38 H 3.711065 5.643500 5.102304 5.563324 3.195959 39 H 4.619185 7.250461 3.371471 7.377843 4.220322 40 H 4.692909 8.503476 2.160548 9.962323 5.997881 41 H 5.606956 9.411275 2.142773 9.805361 5.342038 42 H 1.080417 6.904679 4.870573 8.178587 3.147411 43 H 7.598929 1.079762 9.802722 2.944437 8.502110 44 H 3.131663 8.541809 5.902463 8.587422 1.080221 45 H 9.148761 2.750418 11.338877 2.161119 9.630551 46 H 7.193552 4.020113 8.789920 2.144556 6.896739 47 H 10.856512 5.083088 13.175910 3.404638 10.961765 48 H 9.290841 5.885385 11.076364 3.404059 8.677880 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722835 2.454352 2.455845 1.435882 32 H 6.807958 6.138672 8.075135 7.516938 8.387212 33 H 5.718917 4.781781 6.787775 6.016521 6.917030 34 H 6.978627 6.316788 8.182777 7.624287 8.468880 35 H 6.199235 4.730629 7.145879 5.910348 7.024084 36 H 7.666248 6.397406 8.729696 7.633890 8.718018 37 H 6.498499 5.637175 7.608746 6.883589 7.779275 38 H 6.920277 5.145064 7.755593 6.216103 7.451825 39 H 8.770514 6.954155 9.648404 8.025149 9.319311 40 H 11.140775 10.190228 12.368426 11.516054 12.542579 41 H 11.187050 9.438269 12.113402 10.512156 11.808679 42 H 9.231478 8.412872 10.340223 9.614112 10.515654 43 H 2.935190 4.300484 4.264966 5.302328 5.289536 44 H 9.786395 8.143501 10.491235 8.971954 10.120415 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229845 3.324481 0.000000 34 H 9.832352 2.600309 1.779572 0.000000 35 H 8.272734 3.058828 4.255725 4.717507 0.000000 36 H 10.003901 2.497818 4.736515 4.539448 1.776682 37 H 9.097559 2.479705 4.891967 4.857301 1.774825 38 H 8.616337 4.034446 2.553443 3.474544 3.463094 39 H 10.468844 4.281084 4.507416 4.623638 3.497831 40 H 13.900851 4.514718 6.141013 4.682638 6.493112 41 H 12.953321 5.773594 6.576040 6.170921 5.545541 42 H 11.793863 4.750605 3.640974 2.545055 6.731795 43 H 6.630680 5.161705 4.657638 5.256112 5.930997 44 H 11.101144 6.907144 4.770756 5.186336 7.115282 45 H 4.585071 6.837370 5.980162 7.034242 6.637972 46 H 4.601958 5.569607 4.236673 5.782571 3.917334 47 H 2.672987 8.953388 7.704793 9.042275 8.149793 48 H 2.675109 8.045872 6.467143 8.129109 6.150853 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967254 4.805643 0.000000 39 H 3.106231 4.656195 2.418276 0.000000 40 H 5.015854 6.213963 6.027257 4.947687 0.000000 41 H 4.496405 6.265188 4.757434 2.498573 4.295687 42 H 6.249175 7.040883 4.525796 5.268846 4.283312 43 H 6.834165 5.632790 6.630853 8.308556 9.340967 44 H 7.179362 8.307597 3.721485 4.599612 6.795823 45 H 7.954345 6.668993 7.476448 9.284413 11.194601 46 H 5.593514 5.068676 4.187180 5.924870 9.419227 47 H 9.702677 8.500450 8.802343 10.710306 13.280714 48 H 7.897234 7.324861 6.270247 7.989284 11.843353 41 42 43 44 45 41 H 0.000000 42 H 6.057121 0.000000 43 H 10.454120 7.573277 0.000000 44 H 5.576975 4.162660 9.346175 0.000000 45 H 11.632311 9.326118 2.300783 10.309568 0.000000 46 H 8.412636 7.795682 4.762612 7.313156 4.292191 47 H 13.167643 11.193287 4.724826 11.461013 2.458077 48 H 10.446740 9.977287 6.318516 8.879919 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832810 0.0629473 0.0598730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0764586072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0342750727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 -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 4.00D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3244 568. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000001375 -0.000000668 2 9 0.000000071 -0.000000992 -0.000000409 3 9 0.000000003 0.000000740 -0.000000376 4 8 -0.000000168 0.000000683 0.000000145 5 7 0.000000198 -0.000000501 0.000001162 6 7 0.000000050 -0.000000121 -0.000000685 7 7 -0.000000188 0.000000017 0.000001461 8 7 -0.000000173 -0.000000304 0.000001959 9 7 0.000000166 0.000001010 0.000000425 10 6 0.000000155 0.000000032 -0.000000128 11 6 -0.000000009 -0.000000306 -0.000000716 12 6 -0.000000067 -0.000000612 0.000000510 13 6 0.000000025 0.000000240 0.000000017 14 6 -0.000000044 0.000000512 -0.000001329 15 6 0.000000031 -0.000000500 -0.000000890 16 6 0.000000071 -0.000000223 -0.000000379 17 6 -0.000000125 0.000000932 -0.000000178 18 6 0.000000008 -0.000000554 -0.000000418 19 6 -0.000000087 -0.000000161 -0.000000441 20 6 0.000000116 0.000001196 -0.000000138 21 6 0.000000021 -0.000000581 0.000001471 22 6 0.000000019 -0.000001426 -0.000000758 23 6 -0.000000069 0.000000564 -0.000000218 24 6 -0.000000083 -0.000000255 -0.000000358 25 6 0.000000081 0.000000389 0.000002268 26 6 0.000000013 -0.000000737 -0.000000342 27 6 0.000000047 0.000000405 -0.000000002 28 6 0.000000216 -0.000000240 -0.000000391 29 6 0.000000095 0.000000775 0.000000227 30 6 0.000000096 0.000000366 0.000000139 31 6 -0.000000554 0.000000440 0.000000577 32 1 -0.000000044 -0.000000532 -0.000001070 33 1 0.000000015 -0.000000596 0.000000655 34 1 0.000000051 -0.000001125 0.000000363 35 1 0.000000008 0.000000911 -0.000001143 36 1 0.000000010 0.000000722 -0.000001384 37 1 0.000000012 0.000000311 -0.000001856 38 1 0.000000050 0.000000730 0.000000747 39 1 -0.000000044 0.000001334 0.000000079 40 1 0.000000022 -0.000000559 -0.000000523 41 1 -0.000000038 0.000001677 -0.000000038 42 1 0.000000076 -0.000001233 0.000001245 43 1 0.000000023 -0.000001754 -0.000000712 44 1 -0.000000023 0.000000595 0.000002514 45 1 0.000000024 -0.000001220 -0.000000702 46 1 -0.000000013 0.000000724 0.000000079 47 1 -0.000000047 -0.000000666 -0.000000296 48 1 -0.000000039 0.000001266 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002514 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000068 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 4.27D-11 DEPred=-6.93D-11 R=-6.17D-01 Trust test=-6.17D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00258 0.00363 0.00484 0.00514 0.00599 Eigenvalues --- 0.00793 0.01111 0.01247 0.01532 0.01735 Eigenvalues --- 0.01769 0.01845 0.01969 0.01999 0.02105 Eigenvalues --- 0.02150 0.02166 0.02179 0.02184 0.02200 Eigenvalues --- 0.02214 0.02228 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02293 0.02369 0.02455 0.02497 Eigenvalues --- 0.02528 0.03021 0.03399 0.03901 0.04824 Eigenvalues --- 0.04988 0.05189 0.05427 0.05604 0.05686 Eigenvalues --- 0.05778 0.06179 0.06495 0.07041 0.08017 Eigenvalues --- 0.08286 0.08382 0.09242 0.09632 0.12313 Eigenvalues --- 0.13492 0.14280 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16040 0.16122 0.16515 0.16928 Eigenvalues --- 0.17613 0.19258 0.20998 0.21689 0.21926 Eigenvalues --- 0.22477 0.22797 0.22856 0.23556 0.23817 Eigenvalues --- 0.24239 0.24277 0.24551 0.24887 0.25290 Eigenvalues --- 0.25647 0.25900 0.26503 0.27026 0.27204 Eigenvalues --- 0.28353 0.29173 0.29830 0.31399 0.31445 Eigenvalues --- 0.32478 0.33143 0.34010 0.34096 0.34430 Eigenvalues --- 0.34569 0.34643 0.34833 0.34858 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35642 0.35653 Eigenvalues --- 0.35767 0.35922 0.36133 0.36355 0.36767 Eigenvalues --- 0.37465 0.38965 0.41791 0.42502 0.42811 Eigenvalues --- 0.43032 0.43986 0.44260 0.45978 0.46300 Eigenvalues --- 0.46809 0.47175 0.47536 0.47859 0.48379 Eigenvalues --- 0.48892 0.49555 0.49823 0.50789 0.51673 Eigenvalues --- 0.53007 0.53589 0.55232 0.56340 0.61194 Eigenvalues --- 0.63805 0.67213 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-8.04023363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57858538D-03 Quartic linear search produced a step of -0.75701. Iteration 1 RMS(Cart)= 0.00004571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 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1.87700 0.00000 -0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 -0.00000 0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.444425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719692 2.594766 2 9 0 -3.548497 -0.954862 1.778526 3 9 0 -6.994535 -0.945083 -1.382988 4 8 0 -0.814698 0.222595 -1.278029 5 7 0 -2.097957 2.014387 0.698581 6 7 0 1.549814 -1.063082 0.252815 7 7 0 -1.832687 2.723079 -0.422908 8 7 0 -3.638145 3.568439 0.633394 9 7 0 8.612163 1.019654 -1.665187 10 6 0 -1.509665 -0.228783 -0.144028 11 6 0 -0.881541 -1.592046 0.276920 12 6 0 -1.347339 0.810984 0.992393 13 6 0 -2.997375 -0.431838 -0.467393 14 6 0 -0.813217 -2.562893 -0.906251 15 6 0 0.483073 -1.423728 0.893563 16 6 0 -3.942577 -0.781215 0.494759 17 6 0 -3.470313 -0.266410 -1.769006 18 6 0 2.649741 -0.992343 1.080796 19 6 0 -5.287163 -0.959108 0.221186 20 6 0 -4.810826 -0.435674 -2.096699 21 6 0 -3.181667 2.524955 1.303407 22 6 0 2.404303 -1.311065 2.387672 23 6 0 -5.698479 -0.778914 -1.090269 24 6 0 3.943160 -0.575754 0.505418 25 6 0 -2.782863 3.642506 -0.414576 26 6 0 5.141582 -0.713965 1.215403 27 6 0 3.975168 -0.026242 -0.781536 28 6 0 6.343824 -0.303491 0.662331 29 6 0 5.172809 0.385621 -1.344638 30 6 0 6.363293 0.250369 -0.622606 31 6 0 7.607165 0.675801 -1.200141 32 1 0 -1.539508 -2.010876 1.044081 33 1 0 -0.290329 1.069781 1.080943 34 1 0 -1.705025 0.422718 1.945132 35 1 0 -0.146019 -2.170491 -1.674216 36 1 0 -1.805627 -2.709162 -1.339354 37 1 0 -0.434498 -3.531947 -0.572751 38 1 0 -0.993029 1.173790 -1.371705 39 1 0 -2.753575 -0.004766 -2.537700 40 1 0 -5.985364 -1.226444 1.003861 41 1 0 -5.166844 -0.304924 -3.111203 42 1 0 -3.589803 2.111627 2.214388 43 1 0 3.087501 -1.316014 3.223795 44 1 0 -2.853488 4.391704 -1.189555 45 1 0 5.144373 -1.157890 2.205018 46 1 0 3.046706 0.073324 -1.331478 47 1 0 7.268798 -0.414897 1.216623 48 1 0 5.191321 0.813081 -2.340780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441126 0.000000 3 F 8.740247 4.676584 0.000000 4 O 4.606256 4.266450 6.290061 0.000000 5 N 5.064249 3.476605 6.088338 2.960449 0.000000 6 N 2.560556 5.322808 8.700326 3.096347 4.793303 7 N 5.959197 4.617095 6.404829 2.831952 1.352905 8 N 7.145792 4.666863 5.975201 4.777035 2.188951 9 N 9.352722 12.792167 15.732414 9.468417 11.012882 10 C 3.850640 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126257 6.367304 2.390661 3.829338 12 C 3.656291 2.929388 6.373149 2.405146 1.448424 13 C 5.007406 2.370958 4.132677 2.418572 2.855252 14 C 3.925564 4.156387 6.407284 2.810190 5.017722 15 C 1.747183 4.154101 7.831117 3.018344 4.303529 16 C 5.225507 1.354072 3.587092 3.732832 3.355526 17 C 6.241873 3.614563 3.609674 2.744536 3.629653 18 C 2.536185 6.237499 9.954121 4.363768 5.632686 19 C 6.530936 2.334156 2.342795 4.862819 4.386412 20 C 7.387507 4.108576 2.353183 4.131897 4.601744 21 C 5.927761 3.531208 5.813420 4.191326 1.341984 22 C 1.717087 5.994478 10.133606 5.113848 5.846537 23 C 7.486013 3.589340 1.339051 4.988947 4.895536 24 C 3.984185 7.608512 11.105659 5.143468 6.575807 25 C 7.091303 5.150892 6.302538 4.039185 2.087819 26 C 4.712210 8.711637 12.413315 6.524694 7.753834 27 C 4.967134 8.001362 11.024536 4.821955 6.575543 28 C 6.085795 9.976382 13.509507 7.435469 8.754287 29 C 6.286280 9.360141 12.239955 5.990096 7.726038 30 C 6.763713 10.269450 13.432753 7.207906 8.743572 31 C 8.195603 11.661060 14.692527 8.434408 9.979297 32 H 2.780065 2.385501 6.064973 3.302414 4.078478 33 H 3.339756 3.898905 7.421388 2.560749 2.075090 34 H 3.322110 2.307352 6.397357 3.349851 2.059537 35 H 4.385122 4.997603 6.963377 2.516139 5.191669 36 H 4.794246 3.979491 5.480753 3.095303 5.152723 37 H 3.836558 4.676202 7.098058 3.839082 5.928338 38 H 5.209739 4.580997 6.364575 0.972290 2.492700 39 H 6.446270 4.490478 4.494808 2.323296 3.870443 40 H 6.937726 2.571416 2.606653 5.834597 5.070317 41 H 8.340398 5.191427 2.595570 4.751840 5.414030 42 H 5.801108 3.097586 5.820377 4.844236 2.129021 43 H 2.454607 6.801155 11.090874 6.153121 6.660124 44 H 8.040612 6.154536 6.757735 4.641763 3.128502 45 H 4.447790 8.705694 12.659864 7.039026 8.048853 46 H 4.889547 7.363831 10.092885 3.864658 5.861435 47 H 6.789965 10.845330 14.507989 8.483667 9.690505 48 H 7.106669 9.822359 12.349235 6.127837 7.988394 6 7 8 9 10 6 N 0.000000 7 N 5.121809 0.000000 8 N 6.964965 2.256122 0.000000 9 N 7.608765 10.655506 12.722022 0.000000 10 C 3.195927 2.982550 4.421957 10.311349 0.000000 11 C 2.488346 4.473784 5.861446 10.036093 1.558918 12 C 3.528823 2.427910 3.602809 10.310090 1.548845 13 C 4.646944 3.363328 4.198158 11.761077 1.535929 14 C 3.029320 5.405038 6.924157 10.111796 2.552272 15 C 1.295592 4.928675 6.478723 8.865632 2.544699 16 C 5.504938 4.192115 4.362498 12.865846 2.575323 17 C 5.470294 3.664812 4.528329 12.151172 2.546784 18 C 1.378549 6.013123 7.780644 6.865787 4.402713 19 C 6.837841 5.089869 4.836099 14.165634 3.864744 20 C 6.809669 4.652807 4.986132 13.508546 3.841014 21 C 6.030312 2.199810 1.321419 12.254506 3.531818 22 C 2.312847 6.490435 7.962300 7.771451 4.785393 23 C 7.377152 5.258676 5.110329 14.434676 4.329455 24 C 2.455485 6.715988 8.641001 5.390403 5.502315 25 C 6.431179 1.322215 1.354708 11.759677 4.084251 26 C 3.734871 7.945927 9.785772 4.831994 6.806067 27 C 2.833243 6.435725 8.537347 4.834921 5.525472 28 C 4.871059 8.785966 10.706651 3.509048 7.895130 29 C 4.216242 7.442464 9.574751 3.511966 6.817215 30 C 5.065679 8.563192 10.612063 2.595417 7.902031 31 C 6.467326 9.690523 11.755263 1.159536 9.222269 32 H 3.326909 4.964710 5.975090 10.935295 2.142044 33 H 2.936159 2.715479 4.201364 9.316551 2.161851 34 H 3.957969 3.303872 3.918312 10.946923 2.197091 35 H 2.795648 5.325189 7.103191 9.321097 2.823337 36 H 4.062457 5.509069 6.830676 11.069805 2.769238 37 H 3.273277 6.411141 7.882488 10.185900 3.500097 38 H 3.756157 2.001383 4.092848 9.610911 1.934247 39 H 5.236999 3.572327 4.858610 11.445118 2.706872 40 H 7.574276 5.905856 5.351410 15.008550 4.727035 41 H 7.550160 5.245220 5.600166 13.917849 4.710083 42 H 6.351552 3.227485 2.150390 12.850350 3.920028 43 H 3.354874 7.336277 8.706456 7.738176 5.801572 44 H 7.157108 2.100975 2.148626 11.960690 4.924215 45 H 4.091570 8.405193 10.096574 5.634337 7.117407 46 H 2.458067 5.626293 7.795113 5.655194 4.718244 47 H 5.835740 9.765858 11.626200 3.488179 8.885236 48 H 4.848433 7.527484 9.715821 3.493030 7.128423 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082943 0.000000 15 C 1.506901 2.890348 3.866466 2.493470 0.000000 16 C 3.174089 3.085126 1.393272 3.863948 4.489793 17 C 3.555962 3.645974 1.394717 3.616399 4.904887 18 C 3.670941 4.385938 5.882259 4.290345 2.217115 19 C 4.451205 4.387506 2.448527 4.884612 5.827829 20 C 4.733978 4.805454 2.437880 4.682211 6.159812 21 C 4.826382 2.529661 3.451423 6.031446 5.402813 22 C 3.915481 4.530420 6.172727 4.771733 2.436427 23 C 5.072799 5.079142 2.793636 5.204059 6.524029 24 C 4.935868 5.490862 7.009857 5.344591 3.583562 25 C 5.611928 3.472435 4.080329 6.529030 6.168005 26 C 6.158717 6.669430 8.315890 6.586318 4.723247 27 C 5.211496 5.672465 6.991392 5.420220 4.117482 28 C 7.349477 7.778495 9.410141 7.667371 5.971332 29 C 6.572349 6.939379 8.257706 6.687183 5.502446 30 C 7.529360 7.897870 9.386778 7.713442 6.299076 31 C 8.909712 9.220012 10.687378 9.026535 7.716496 32 H 1.094018 2.828869 2.627412 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173568 2.617412 34 H 2.742323 1.089221 2.867178 4.223693 3.050071 35 H 2.163913 4.176502 3.550996 1.090368 2.747162 36 H 2.171227 4.247176 2.714182 1.092635 3.446216 37 H 2.164487 4.705742 4.023694 1.092572 2.727014 38 H 3.221839 2.417876 2.722723 3.769851 3.749322 39 H 3.734442 3.886451 2.127910 3.601476 4.925739 40 H 5.168280 5.065819 3.424042 5.673247 6.472384 41 H 5.612476 5.716063 3.422344 5.377203 7.015086 42 H 4.980529 2.865936 3.743278 6.268888 5.552624 43 H 4.951117 5.401026 7.171635 5.816149 3.496374 44 H 6.468725 4.455439 4.879424 7.253233 7.020774 45 H 6.341742 6.891244 8.599825 6.866360 4.849568 46 H 4.559773 5.025152 6.126398 4.693556 3.710012 47 H 8.288350 8.705796 10.403389 8.627830 6.867909 48 H 7.036806 7.339218 8.492005 7.036302 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621682 6.789949 0.000000 19 C 1.383619 2.782380 7.983388 0.000000 20 C 2.754797 1.390326 8.128125 2.423525 0.000000 21 C 3.487644 4.161101 6.813682 4.212246 4.793768 22 C 6.644301 7.271890 1.367388 7.998511 8.540139 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888420 7.760688 1.475648 9.242652 9.133614 25 C 4.662740 4.193650 7.295968 5.277364 4.855279 26 C 9.112947 9.125336 2.510953 10.478898 10.492754 27 C 8.055408 7.514517 2.481610 9.363038 8.893311 28 C 10.298852 10.110888 3.780989 11.657800 11.491559 29 C 9.372041 8.678064 3.761301 10.661666 10.045550 30 C 10.417467 9.913683 4.270407 11.743422 11.291791 31 C 11.764018 11.132021 5.706262 13.075045 12.499828 32 H 2.754735 3.832053 4.311446 3.978479 4.800759 33 H 4.136268 4.474362 3.591152 5.461128 5.727014 34 H 2.925693 4.169648 4.659771 4.208699 5.169065 35 H 4.587852 3.832159 4.098096 5.611717 4.994848 36 H 3.412844 2.987109 5.353027 4.197508 3.843636 37 H 4.583963 4.616376 4.323926 5.549612 5.573290 38 H 4.000695 2.892915 4.896598 5.052340 4.206134 39 H 3.348493 1.083080 6.577586 3.865397 2.147660 40 H 2.151835 3.864704 8.638620 1.082374 3.408568 41 H 3.837791 2.163607 8.896314 3.398124 1.083080 42 H 3.383802 4.640772 7.060565 4.035257 5.154136 43 H 7.560136 8.308710 2.211072 8.903822 9.563798 44 H 5.548164 4.734371 8.026705 6.045177 5.287501 45 H 9.254163 9.528926 2.741254 10.620360 10.868871 46 H 7.274301 6.540519 2.666889 8.539910 7.911097 47 H 11.240561 11.147401 4.656993 12.607110 12.525807 48 H 9.695883 8.747350 4.628863 10.931741 10.082753 21 22 23 24 25 21 C 0.000000 22 C 6.862487 0.000000 23 C 4.793703 8.833704 0.000000 24 C 7.811168 2.540009 9.774901 0.000000 25 C 2.087925 7.700464 5.339133 7.992465 0.000000 26 C 8.931675 3.037012 11.082747 1.399785 9.188716 27 C 7.878825 3.763279 9.707795 1.399729 7.698400 28 C 9.957211 4.417220 12.178452 2.421144 10.001351 29 C 9.021428 4.947071 10.936441 2.420534 8.646677 30 C 9.999476 5.212816 12.114639 2.794989 9.757153 31 C 11.228803 6.624939 13.385382 4.230869 10.833796 32 H 4.830912 4.224762 4.834276 5.692924 5.969451 33 H 3.244511 3.825835 6.113912 4.578367 3.881780 34 H 2.647958 4.482011 5.158028 5.913689 4.134851 35 H 6.334715 4.872544 5.753894 4.900548 6.506195 36 H 6.022762 5.793868 4.352264 6.403371 6.492603 37 H 6.910352 4.664248 5.962928 5.391235 7.550670 38 H 3.711066 5.643517 5.102305 5.563314 3.195960 39 H 4.619184 7.250476 3.371472 7.377862 4.220321 40 H 4.692914 8.503446 2.160548 9.962300 5.997888 41 H 5.606954 9.411281 2.142773 9.805380 5.342038 42 H 1.080417 6.904647 4.870575 8.178516 3.147410 43 H 7.598908 1.079762 9.802708 2.944436 8.502108 44 H 3.131663 8.541809 5.902468 8.587375 1.080221 45 H 9.148726 2.750420 11.338871 2.161119 9.630532 46 H 7.193452 4.020111 8.789924 2.144556 6.896640 47 H 10.856449 5.083089 13.175908 3.404638 10.961716 48 H 9.290723 5.885383 11.076370 3.404059 8.677760 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138673 8.075136 7.516939 8.387213 33 H 5.718872 4.781691 6.787717 6.016427 6.916951 34 H 6.978581 6.316715 8.182721 7.624209 8.468810 35 H 6.199201 4.730630 7.145852 5.910352 7.024072 36 H 7.666245 6.397407 8.729693 7.633890 8.718016 37 H 6.498553 5.637261 7.608811 6.883679 7.779355 38 H 6.920275 5.145033 7.755584 6.216068 7.451801 39 H 8.770533 6.954175 9.648424 8.025170 9.319332 40 H 11.140750 10.190207 12.368401 11.516033 12.542556 41 H 11.187068 9.438295 12.113424 10.512185 11.808706 42 H 9.231415 8.412778 10.340146 9.614007 10.515557 43 H 2.935191 4.300481 4.264966 5.302325 5.289533 44 H 9.786359 8.143419 10.491181 8.971856 10.120333 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084080 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229762 3.324493 0.000000 34 H 9.832277 2.600322 1.779572 0.000000 35 H 8.272725 3.058827 4.255712 4.717511 0.000000 36 H 10.003899 2.497836 4.736494 4.539454 1.776681 37 H 9.097643 2.479687 4.891972 4.857299 1.774825 38 H 8.616309 4.034447 2.553446 3.474544 3.463113 39 H 10.468867 4.281074 4.507416 4.623633 3.497902 40 H 13.900827 4.514708 6.141010 4.682630 6.493171 41 H 12.953351 5.773580 6.576039 6.170914 5.545626 42 H 11.793757 4.750618 3.640971 2.545054 6.731822 43 H 6.630678 5.161705 4.657636 5.256090 5.930960 44 H 11.101050 6.907150 4.770756 5.186336 7.115314 45 H 4.585071 6.837370 5.980138 7.034211 6.637926 46 H 4.601958 5.569608 4.236568 5.782491 3.917355 47 H 2.672987 8.953389 7.704745 9.042225 8.149759 48 H 2.675109 8.045873 6.467038 8.129023 6.150870 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967200 4.805647 0.000000 39 H 3.106186 4.656194 2.418276 0.000000 40 H 5.015906 6.213949 6.027258 4.947688 0.000000 41 H 4.496398 6.265183 4.757434 2.498574 4.295687 42 H 6.249190 7.040882 4.525796 5.268846 4.283317 43 H 6.834171 5.632815 6.630873 8.308571 9.340932 44 H 7.179328 8.307599 3.721486 4.599612 6.795831 45 H 7.954340 6.669029 7.476456 9.284430 11.194575 46 H 5.593516 5.068770 4.187136 5.924890 9.419209 47 H 9.702673 8.500508 8.802338 10.710327 13.280689 48 H 7.897235 7.324960 6.270200 7.989307 11.843335 41 42 43 44 45 41 H 0.000000 42 H 6.057119 0.000000 43 H 10.454125 7.573244 0.000000 44 H 5.576976 4.162660 9.346179 0.000000 45 H 11.632324 9.326075 2.300789 10.309554 0.000000 46 H 8.412663 7.795582 4.762608 7.313060 4.292191 47 H 13.167664 11.193216 4.724827 11.460968 2.458078 48 H 10.446773 9.977170 6.318512 8.879798 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832809 0.0629478 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778959536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0357124164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000001 0.000004 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2406 773. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000009 -0.000001297 -0.000000843 2 9 0.000000013 -0.000000942 -0.000000416 3 9 -0.000000036 0.000000739 -0.000000373 4 8 0.000000053 0.000000690 0.000000273 5 7 0.000000155 -0.000000438 0.000001298 6 7 0.000000095 -0.000000286 -0.000000648 7 7 -0.000000081 0.000000121 0.000001507 8 7 0.000000063 -0.000000335 0.000001920 9 7 0.000000059 0.000000984 0.000000479 10 6 0.000000132 0.000000045 -0.000000005 11 6 -0.000000013 -0.000000240 -0.000000786 12 6 -0.000000091 -0.000000656 0.000000548 13 6 -0.000000035 0.000000236 -0.000000208 14 6 -0.000000069 0.000000506 -0.000001318 15 6 0.000000017 -0.000000446 -0.000000728 16 6 0.000000039 -0.000000347 -0.000000344 17 6 -0.000000079 0.000000971 -0.000000093 18 6 -0.000000057 -0.000000506 -0.000000515 19 6 -0.000000015 -0.000000132 -0.000000410 20 6 0.000000042 0.000001141 -0.000000131 21 6 -0.000000031 -0.000000659 0.000001452 22 6 0.000000075 -0.000001500 -0.000000668 23 6 -0.000000018 0.000000566 -0.000000293 24 6 -0.000000061 -0.000000288 -0.000000391 25 6 -0.000000108 0.000000349 0.000002179 26 6 0.000000059 -0.000000634 -0.000000298 27 6 0.000000009 0.000000307 -0.000000070 28 6 0.000000133 -0.000000320 -0.000000344 29 6 0.000000060 0.000000748 0.000000264 30 6 0.000000071 0.000000359 0.000000117 31 6 -0.000000288 0.000000516 0.000000460 32 1 -0.000000051 -0.000000508 -0.000001061 33 1 0.000000015 -0.000000583 0.000000576 34 1 0.000000071 -0.000001078 0.000000349 35 1 -0.000000139 0.000001007 -0.000001236 36 1 -0.000000030 0.000000586 -0.000001289 37 1 0.000000164 0.000000360 -0.000001896 38 1 0.000000013 0.000000754 0.000000717 39 1 -0.000000057 0.000001329 0.000000092 40 1 0.000000013 -0.000000569 -0.000000523 41 1 -0.000000037 0.000001680 -0.000000044 42 1 0.000000025 -0.000001249 0.000001257 43 1 0.000000026 -0.000001771 -0.000000710 44 1 -0.000000017 0.000000601 0.000002506 45 1 0.000000014 -0.000001187 -0.000000657 46 1 -0.000000026 0.000000752 0.000000094 47 1 -0.000000023 -0.000000656 -0.000000271 48 1 -0.000000046 0.000001279 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000048 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.64D-11 DEPred=-1.44D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00258 0.00363 0.00484 0.00514 0.00599 Eigenvalues --- 0.00793 0.01111 0.01247 0.01532 0.01735 Eigenvalues --- 0.01769 0.01845 0.01969 0.01999 0.02105 Eigenvalues --- 0.02150 0.02166 0.02179 0.02184 0.02200 Eigenvalues --- 0.02214 0.02228 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02293 0.02369 0.02455 0.02497 Eigenvalues --- 0.02528 0.03021 0.03399 0.03901 0.04824 Eigenvalues --- 0.04988 0.05189 0.05427 0.05604 0.05686 Eigenvalues --- 0.05778 0.06179 0.06495 0.07041 0.08017 Eigenvalues --- 0.08286 0.08382 0.09242 0.09632 0.12313 Eigenvalues --- 0.13492 0.14280 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16040 0.16122 0.16515 0.16928 Eigenvalues --- 0.17613 0.19258 0.20998 0.21689 0.21926 Eigenvalues --- 0.22477 0.22797 0.22856 0.23556 0.23817 Eigenvalues --- 0.24239 0.24277 0.24551 0.24887 0.25290 Eigenvalues --- 0.25647 0.25900 0.26503 0.27026 0.27204 Eigenvalues --- 0.28353 0.29173 0.29830 0.31399 0.31445 Eigenvalues --- 0.32478 0.33143 0.34010 0.34096 0.34430 Eigenvalues --- 0.34569 0.34643 0.34833 0.34858 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35642 0.35653 Eigenvalues --- 0.35767 0.35922 0.36133 0.36355 0.36767 Eigenvalues --- 0.37465 0.38965 0.41791 0.42502 0.42811 Eigenvalues --- 0.43032 0.43986 0.44260 0.45978 0.46300 Eigenvalues --- 0.46809 0.47175 0.47536 0.47859 0.48379 Eigenvalues --- 0.48892 0.49555 0.49823 0.50789 0.51673 Eigenvalues --- 0.53007 0.53589 0.55232 0.56340 0.61194 Eigenvalues --- 0.63805 0.67213 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.44710795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57858544D-03 Quartic linear search produced a step of -0.22549. Iteration 1 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 -0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 -0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 -0.00000 0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 -0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 0.00000 1.90156 A34 1.89872 0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 -0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 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0.00000 1.92168 A58 2.11217 -0.00000 -0.00000 0.00000 -0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 0.00000 -0.00000 0.00000 0.00000 2.06903 A61 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 -0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 -0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 -0.00000 -0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 0.00000 -0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 0.00000 -0.00000 0.00000 2.09552 A84 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 0.00000 0.00690 D2 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 -0.00000 0.00000 0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82729 0.00000 -0.00000 0.00000 -0.00000 -2.82729 D6 -0.74197 -0.00000 -0.00000 0.00000 -0.00000 -0.74197 D7 1.37386 0.00000 -0.00000 0.00000 -0.00000 1.37386 D8 3.03543 0.00000 -0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 -0.00000 -0.00000 0.01182 D10 -1.03352 0.00000 -0.00000 0.00000 0.00000 -1.03352 D11 1.04952 0.00000 -0.00000 0.00000 0.00000 1.04952 D12 3.11567 0.00000 -0.00000 0.00000 0.00000 3.11568 D13 1.96259 0.00000 -0.00000 0.00001 0.00000 1.96259 D14 -2.23755 -0.00000 -0.00000 0.00001 0.00000 -2.23755 D15 -0.17140 -0.00000 -0.00000 0.00001 0.00000 -0.17140 D16 -0.01814 -0.00000 -0.00000 0.00000 0.00000 -0.01814 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.02636 -0.00000 0.00000 -0.00000 -0.00000 -3.02637 D19 0.11947 0.00000 0.00000 -0.00000 -0.00000 0.11947 D20 -0.00572 -0.00000 -0.00000 -0.00000 -0.00000 -0.00572 D21 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D22 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12673 0.00000 -0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 0.00000 -0.00000 0.00000 0.00000 3.13375 D26 0.01559 0.00000 0.00000 -0.00000 -0.00000 0.01559 D27 -3.13047 -0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00834 0.00000 -0.00000 0.00000 0.00000 -0.00833 D29 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D30 -0.90219 -0.00000 -0.00001 0.00000 -0.00000 -0.90220 D31 1.26401 -0.00000 -0.00001 0.00000 -0.00000 1.26400 D32 -2.97265 -0.00000 -0.00001 -0.00000 -0.00001 -2.97265 D33 -2.97259 0.00000 -0.00000 0.00000 -0.00000 -2.97259 D34 -0.80639 0.00000 -0.00000 0.00000 -0.00000 -0.80639 D35 1.24014 0.00000 -0.00000 0.00000 -0.00000 1.24014 D36 1.19359 -0.00000 -0.00001 0.00000 -0.00000 1.19359 D37 -2.92339 -0.00000 -0.00000 0.00000 -0.00000 -2.92340 D38 -0.87686 -0.00000 -0.00000 0.00000 -0.00000 -0.87686 D39 1.23723 0.00000 0.00000 0.00000 0.00000 1.23723 D40 -0.84654 0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 -0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 -0.00000 0.00000 0.00000 0.00000 1.20763 D44 -0.89840 -0.00000 0.00000 0.00000 0.00000 -0.89840 D45 -0.88317 -0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96694 0.00000 0.00000 0.00000 0.00000 -2.96694 D47 1.21022 0.00000 0.00000 0.00000 0.00000 1.21022 D48 -3.05757 0.00000 0.00000 0.00000 0.00000 -3.05757 D49 0.08103 0.00000 0.00000 0.00000 0.00000 0.08103 D50 1.16396 0.00000 0.00000 0.00000 0.00000 1.16396 D51 -1.98063 0.00000 0.00000 0.00000 0.00000 -1.98063 D52 -0.95432 0.00000 -0.00000 0.00000 0.00000 -0.95432 D53 2.18428 0.00000 0.00000 0.00000 0.00000 2.18428 D54 1.11758 -0.00000 -0.00001 -0.00001 -0.00002 1.11756 D55 -0.98363 -0.00000 -0.00001 -0.00001 -0.00002 -0.98365 D56 -3.07381 -0.00000 -0.00001 -0.00001 -0.00002 -3.07383 D57 -1.06748 -0.00000 -0.00001 -0.00001 -0.00002 -1.06750 D58 3.11450 -0.00000 -0.00001 -0.00001 -0.00002 3.11448 D59 1.02432 -0.00000 -0.00001 -0.00001 -0.00002 1.02430 D60 -3.12304 -0.00000 -0.00001 -0.00001 -0.00002 -3.12306 D61 1.05893 -0.00000 -0.00001 -0.00001 -0.00002 1.05891 D62 -1.03125 -0.00000 -0.00001 -0.00001 -0.00002 -1.03127 D63 1.92797 -0.00000 -0.00000 0.00000 -0.00000 1.92797 D64 -1.21766 -0.00000 -0.00001 0.00000 -0.00000 -1.21767 D65 -2.17883 -0.00000 -0.00000 0.00000 -0.00000 -2.17883 D66 0.95872 -0.00000 -0.00001 0.00000 -0.00000 0.95872 D67 -0.10689 -0.00000 -0.00000 0.00000 -0.00000 -0.10689 D68 3.03066 -0.00000 -0.00001 0.00000 -0.00000 3.03066 D69 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D70 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D71 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 0.00000 -0.00000 0.00000 0.00000 -3.13606 D74 0.01367 0.00000 -0.00000 0.00000 0.00000 0.01367 D75 0.00273 0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D77 3.13821 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D78 -0.00156 -0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 0.00000 -0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D89 -2.93453 -0.00000 -0.00000 -0.00000 -0.00000 -2.93453 D90 0.20895 -0.00000 -0.00000 0.00000 -0.00000 0.20895 D91 0.22281 -0.00000 -0.00000 0.00000 -0.00000 0.22281 D92 -2.91690 0.00000 -0.00000 0.00001 0.00000 -2.91689 D93 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 0.00000 -0.00000 0.00000 0.00000 -3.12965 D102 0.02638 0.00000 -0.00000 0.00000 0.00000 0.02638 D103 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01006 D104 -3.11710 -0.00000 -0.00000 -0.00000 -0.00000 -3.11710 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D106 -0.00902 -0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 0.00000 0.00000 -0.00000 0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00089 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=-2.171381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719690 2.594768 2 9 0 -3.548502 -0.954856 1.778524 3 9 0 -6.994532 -0.945079 -1.382997 4 8 0 -0.814694 0.222595 -1.278025 5 7 0 -2.097957 2.014386 0.698584 6 7 0 1.549814 -1.063088 0.252814 7 7 0 -1.832688 2.723076 -0.422907 8 7 0 -3.638142 3.568441 0.633398 9 7 0 8.612158 1.019668 -1.665186 10 6 0 -1.509664 -0.228784 -0.144026 11 6 0 -0.881542 -1.592047 0.276924 12 6 0 -1.347339 0.810983 0.992396 13 6 0 -2.997374 -0.431837 -0.467394 14 6 0 -0.813222 -2.562896 -0.906246 15 6 0 0.483073 -1.423729 0.893564 16 6 0 -3.942578 -0.781212 0.494756 17 6 0 -3.470309 -0.266412 -1.769009 18 6 0 2.649742 -0.992349 1.080794 19 6 0 -5.287164 -0.959104 0.221180 20 6 0 -4.810821 -0.435675 -2.096705 21 6 0 -3.181664 2.524957 1.303412 22 6 0 2.404304 -1.311068 2.387671 23 6 0 -5.698477 -0.778911 -1.090276 24 6 0 3.943160 -0.575760 0.505416 25 6 0 -2.782862 3.642506 -0.414573 26 6 0 5.141583 -0.713965 1.215401 27 6 0 3.975168 -0.026248 -0.781539 28 6 0 6.343824 -0.303488 0.662329 29 6 0 5.172807 0.385619 -1.344640 30 6 0 6.363291 0.250371 -0.622608 31 6 0 7.607161 0.675809 -1.200141 32 1 0 -1.539508 -2.010874 1.044086 33 1 0 -0.290329 1.069780 1.080945 34 1 0 -1.705025 0.422717 1.945135 35 1 0 -0.146041 -2.170486 -1.674222 36 1 0 -1.805636 -2.709181 -1.339334 37 1 0 -0.434484 -3.531943 -0.572750 38 1 0 -0.993025 1.173790 -1.371701 39 1 0 -2.753568 -0.004770 -2.537701 40 1 0 -5.985367 -1.226438 1.003855 41 1 0 -5.166837 -0.304925 -3.111209 42 1 0 -3.589800 2.111631 2.214393 43 1 0 3.087503 -1.316015 3.223794 44 1 0 -2.853488 4.391703 -1.189553 45 1 0 5.144375 -1.157890 2.205017 46 1 0 3.046705 0.073316 -1.331481 47 1 0 7.268798 -0.414890 1.216622 48 1 0 5.191318 0.813080 -2.340782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441132 0.000000 3 F 8.740250 4.676584 0.000000 4 O 4.606252 4.266449 6.290062 0.000000 5 N 5.064246 3.476600 6.088338 2.960450 0.000000 6 N 2.560556 5.322812 8.700325 3.096344 4.793307 7 N 5.959194 4.617088 6.404824 2.831951 1.352905 8 N 7.145789 4.666858 5.975204 4.777037 2.188951 9 N 9.352721 12.792167 15.732408 9.468409 11.012876 10 C 3.850638 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126259 6.367304 2.390661 3.829337 12 C 3.656288 2.929386 6.373150 2.405145 1.448424 13 C 5.007407 2.370958 4.132677 2.418573 2.855252 14 C 3.925564 4.156386 6.407279 2.810192 5.017722 15 C 1.747183 4.154105 7.831118 3.018341 4.303529 16 C 5.225511 1.354072 3.587092 3.732832 3.355524 17 C 6.241872 3.614563 3.609674 2.744536 3.629656 18 C 2.536185 6.237505 9.954121 4.363764 5.632689 19 C 6.530940 2.334156 2.342795 4.862820 4.386411 20 C 7.387508 4.108576 2.353183 4.131898 4.601746 21 C 5.927759 3.531204 5.813425 4.191329 1.341984 22 C 1.717087 5.994485 10.133608 5.113844 5.846538 23 C 7.486016 3.589340 1.339051 4.988947 4.895536 24 C 3.984184 7.608517 11.105657 5.143463 6.575809 25 C 7.091300 5.150885 6.302535 4.039186 2.087819 26 C 4.712210 8.711643 12.413315 6.524689 7.753834 27 C 4.967134 8.001365 11.024533 4.821950 6.575545 28 C 6.085796 9.976386 13.509505 7.435463 8.754286 29 C 6.286279 9.360142 12.239950 5.990091 7.726038 30 C 6.763713 10.269452 13.432749 7.207900 8.743570 31 C 8.195602 11.661061 14.692521 8.434401 9.979292 32 H 2.780064 2.385504 6.064977 3.302414 4.078475 33 H 3.339753 3.898904 7.421388 2.560746 2.075090 34 H 3.322108 2.307352 6.397360 3.349850 2.059537 35 H 4.385134 4.997595 6.963352 2.516129 5.191660 36 H 4.794240 3.979482 5.480749 3.095324 5.152731 37 H 3.836553 4.676214 7.098071 3.839079 5.928339 38 H 5.209735 4.580995 6.364575 0.972290 2.492700 39 H 6.446267 4.490478 4.494808 2.323298 3.870447 40 H 6.937732 2.571416 2.606653 5.834597 5.070314 41 H 8.340398 5.191427 2.595570 4.751840 5.414033 42 H 5.801106 3.097584 5.820386 4.844239 2.129021 43 H 2.454607 6.801162 11.090877 6.153116 6.660124 44 H 8.040609 6.154528 6.757730 4.641763 3.128502 45 H 4.447791 8.705701 12.659866 7.039021 8.048853 46 H 4.889546 7.363832 10.092880 3.864654 5.861439 47 H 6.789965 10.845334 14.507988 8.483661 9.690503 48 H 7.106668 9.822359 12.349228 6.127831 7.988392 6 7 8 9 10 6 N 0.000000 7 N 5.121812 0.000000 8 N 6.964969 2.256122 0.000000 9 N 7.608765 10.655499 12.722012 0.000000 10 C 3.195928 2.982548 4.421959 10.311346 0.000000 11 C 2.488347 4.473782 5.861447 10.036094 1.558918 12 C 3.528827 2.427909 3.602809 10.310086 1.548844 13 C 4.646945 3.363324 4.198161 11.761072 1.535929 14 C 3.029320 5.405037 6.924158 10.111802 2.552272 15 C 1.295592 4.928674 6.478723 8.865632 2.544698 16 C 5.504940 4.192109 4.362498 12.865843 2.575323 17 C 5.470292 3.664810 4.528335 12.151164 2.546785 18 C 1.378549 6.013125 7.780646 6.865787 4.402713 19 C 6.837842 5.089863 4.836100 14.165630 3.864745 20 C 6.809666 4.652804 4.986139 13.508538 3.841014 21 C 6.030316 2.199810 1.321419 12.254498 3.531820 22 C 2.312847 6.490436 7.962301 7.771450 4.785392 23 C 7.377152 5.258671 5.110333 14.434670 4.329455 24 C 2.455485 6.715990 8.641002 5.390403 5.502314 25 C 6.431182 1.322215 1.354708 11.759668 4.084251 26 C 3.734872 7.945927 9.785770 4.831993 6.806066 27 C 2.833243 6.435727 8.537348 4.834920 5.525470 28 C 4.871060 8.785964 10.706648 3.509047 7.895129 29 C 4.216241 7.442463 9.574749 3.511966 6.817213 30 C 5.065679 8.563190 10.612059 2.595417 7.902029 31 C 6.467326 9.690518 11.755256 1.159536 9.222265 32 H 3.326909 4.964706 5.975089 10.935295 2.142043 33 H 2.936163 2.715479 4.201363 9.316546 2.161851 34 H 3.957972 3.303872 3.918313 10.946919 2.197092 35 H 2.795661 5.325178 7.103180 9.321117 2.823327 36 H 4.062462 5.509082 6.830687 11.069821 2.769247 37 H 3.273261 6.411138 7.882492 10.185888 3.500097 38 H 3.756155 2.001382 4.092850 9.610902 1.934247 39 H 5.236995 3.572327 4.858619 11.445108 2.706873 40 H 7.574278 5.905849 5.351407 15.008548 4.727035 41 H 7.550156 5.245218 5.600175 13.917839 4.710083 42 H 6.351556 3.227485 2.150390 12.850342 3.920031 43 H 3.354874 7.336277 8.706455 7.738175 5.801571 44 H 7.157111 2.100975 2.148626 11.960680 4.924214 45 H 4.091571 8.405193 10.096573 5.634337 7.117406 46 H 2.458066 5.626296 7.795116 5.655193 4.718243 47 H 5.835740 9.765855 11.626195 3.488179 8.885235 48 H 4.848433 7.527482 9.715818 3.493030 7.128420 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082941 0.000000 15 C 1.506900 2.890348 3.866467 2.493471 0.000000 16 C 3.174090 3.085125 1.393272 3.863946 4.489795 17 C 3.555962 3.645975 1.394717 3.616395 4.904886 18 C 3.670941 4.385941 5.882260 4.290345 2.217115 19 C 4.451206 4.387506 2.448527 4.884609 5.827831 20 C 4.733977 4.805456 2.437880 4.682207 6.159810 21 C 4.826383 2.529662 3.451428 6.031448 5.402814 22 C 3.915480 4.530421 6.172728 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204055 6.524030 24 C 4.935869 5.490864 7.009856 5.344593 3.583562 25 C 5.611927 3.472436 4.080328 6.529030 6.168005 26 C 6.158717 6.669431 8.315889 6.586321 4.723247 27 C 5.211496 5.672467 6.991389 5.420222 4.117481 28 C 7.349478 7.778494 9.410139 7.667375 5.971332 29 C 6.572349 6.939379 8.257703 6.687187 5.502446 30 C 7.529360 7.897869 9.386775 7.713447 6.299076 31 C 8.909712 9.220009 10.687374 9.026541 7.716496 32 H 1.094018 2.828866 2.627414 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173569 2.617413 34 H 2.742322 1.089221 2.867181 4.223692 3.050071 35 H 2.163913 4.176497 3.550976 1.090368 2.747172 36 H 2.171227 4.247182 2.714187 1.092635 3.446216 37 H 2.164487 4.705741 4.023700 1.092572 2.727004 38 H 3.221839 2.417875 2.722723 3.769854 3.749319 39 H 3.734441 3.886454 2.127910 3.601472 4.925736 40 H 5.168281 5.065818 3.424042 5.673243 6.472387 41 H 5.612475 5.716064 3.422344 5.377198 7.015084 42 H 4.980530 2.865937 3.743285 6.268889 5.552625 43 H 4.951116 5.401026 7.171636 5.816149 3.496374 44 H 6.468724 4.455439 4.879422 7.253233 7.020773 45 H 6.341743 6.891245 8.599826 6.866364 4.849569 46 H 4.559772 5.025155 6.126395 4.693557 3.710011 47 H 8.288351 8.705794 10.403388 8.627835 6.867910 48 H 7.036806 7.339218 8.492001 7.036306 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789947 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128123 2.423525 0.000000 21 C 3.487646 4.161109 6.813685 4.212249 4.793776 22 C 6.644305 7.271889 1.367388 7.998515 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888422 7.760685 1.475648 9.242653 9.133610 25 C 4.662735 4.193652 7.295971 5.277360 4.855280 26 C 9.112949 9.125332 2.510954 10.478900 10.492751 27 C 8.055408 7.514512 2.481610 9.363037 8.893305 28 C 10.298853 10.110884 3.780989 11.657801 11.491555 29 C 9.372039 8.678057 3.761301 10.661664 10.045543 30 C 10.417467 9.913677 4.270407 11.743420 11.291784 31 C 11.764016 11.132014 5.706262 13.075042 12.499820 32 H 2.754737 3.832055 4.311445 3.978482 4.800761 33 H 4.136268 4.474362 3.591155 5.461128 5.727014 34 H 2.925695 4.169651 4.659774 4.208702 5.169069 35 H 4.587836 3.832133 4.098112 5.611697 4.994821 36 H 3.412839 2.987118 5.353029 4.197501 3.843641 37 H 4.583974 4.616380 4.323910 5.549625 5.573297 38 H 4.000694 2.892916 4.896595 5.052340 4.206134 39 H 3.348493 1.083080 6.577582 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163607 8.896311 3.398124 1.083080 42 H 3.383806 4.640782 7.060568 4.035264 5.154146 43 H 7.560139 8.308709 2.211072 8.903827 9.563797 44 H 5.548159 4.734371 8.026707 6.045170 5.287499 45 H 9.254166 9.528923 2.741254 10.620364 10.868869 46 H 7.274300 6.540513 2.666888 8.539908 7.911090 47 H 11.240562 11.147396 4.656993 12.607111 12.525803 48 H 9.695881 8.747342 4.628862 10.931737 10.082744 21 22 23 24 25 21 C 0.000000 22 C 6.862488 0.000000 23 C 4.793708 8.833706 0.000000 24 C 7.811169 2.540009 9.774900 0.000000 25 C 2.087925 7.700464 5.339131 7.992466 0.000000 26 C 8.931675 3.037012 11.082746 1.399785 9.188715 27 C 7.878827 3.763279 9.707792 1.399728 7.698401 28 C 9.957209 4.417221 12.178450 2.421144 10.001349 29 C 9.021427 4.947070 10.936437 2.420534 8.646676 30 C 9.999473 5.212816 12.114635 2.794989 9.757150 31 C 11.228797 6.624938 13.385376 4.230869 10.833789 32 H 4.830910 4.224761 4.834279 5.692924 5.969449 33 H 3.244511 3.825836 6.113912 4.578370 3.881779 34 H 2.647959 4.482012 5.158032 5.913691 4.134851 35 H 6.334706 4.872559 5.753870 4.900565 6.506183 36 H 6.022770 5.793866 4.352261 6.403378 6.492617 37 H 6.910357 4.664236 5.962939 5.391218 7.550670 38 H 3.711068 5.643513 5.102305 5.563310 3.195961 39 H 4.619193 7.250473 3.371472 7.377856 4.220326 40 H 4.692915 8.503451 2.160548 9.962303 5.997882 41 H 5.606963 9.411280 2.142773 9.805375 5.342041 42 H 1.080417 6.904648 4.870584 8.178518 3.147410 43 H 7.598907 1.079762 9.802710 2.944436 8.502107 44 H 3.131663 8.541809 5.902463 8.587376 1.080221 45 H 9.148725 2.750421 11.338872 2.161119 9.630531 46 H 7.193455 4.020111 8.789919 2.144556 6.896643 47 H 10.856445 5.083089 13.175906 3.404638 10.961712 48 H 9.290721 5.885382 11.076364 3.404059 8.677757 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075136 7.516939 8.387213 33 H 5.718872 4.781693 6.787716 6.016428 6.916950 34 H 6.978581 6.316717 8.182721 7.624209 8.468809 35 H 6.199221 4.730645 7.145872 5.910367 7.024090 36 H 7.666251 6.397417 8.729702 7.633903 8.718028 37 H 6.498539 5.637244 7.608797 6.883663 7.779340 38 H 6.920270 5.145029 7.755577 6.216062 7.451794 39 H 8.770528 6.954168 9.648418 8.025162 9.319324 40 H 11.140754 10.190207 12.368404 11.516032 12.542555 41 H 11.187064 9.438287 12.113418 10.512176 11.808698 42 H 9.231415 8.412780 10.340144 9.614006 10.515554 43 H 2.935191 4.300481 4.264966 5.302324 5.289533 44 H 9.786358 8.143420 10.491178 8.971854 10.120329 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229759 3.324490 0.000000 34 H 9.832275 2.600318 1.779572 0.000000 35 H 8.272744 3.058828 4.255712 4.717508 0.000000 36 H 10.003914 2.497828 4.736501 4.539454 1.776682 37 H 9.097629 2.479695 4.891967 4.857299 1.774825 38 H 8.616300 4.034446 2.553443 3.474544 3.463103 39 H 10.468857 4.281075 4.507417 4.623636 3.497874 40 H 13.900826 4.514711 6.141010 4.682633 6.493154 41 H 12.953342 5.773583 6.576040 6.170918 5.545597 42 H 11.793751 4.750617 3.640970 2.545055 6.731815 43 H 6.630676 5.161704 4.657636 5.256090 5.930976 44 H 11.101043 6.907147 4.770756 5.186336 7.115300 45 H 4.585070 6.837371 5.980139 7.034211 6.637947 46 H 4.601957 5.569607 4.236572 5.782493 3.917365 47 H 2.672986 8.953390 7.704743 9.042224 8.149781 48 H 2.675109 8.045873 6.467037 8.129023 6.150884 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967221 4.805644 0.000000 39 H 3.106203 4.656194 2.418279 0.000000 40 H 5.015895 6.213963 6.027257 4.947688 0.000000 41 H 4.496405 6.265189 4.757435 2.498574 4.295687 42 H 6.249195 7.040889 4.525799 5.268856 4.283322 43 H 6.834168 5.632803 6.630868 8.308568 9.340938 44 H 7.179343 8.307598 3.721487 4.599615 6.795823 45 H 7.954343 6.669016 7.476451 9.284426 11.194581 46 H 5.593529 5.068752 4.187133 5.924883 9.419208 47 H 9.702681 8.500495 8.802331 10.710320 13.280691 48 H 7.897251 7.324944 6.270194 7.989297 11.843332 41 42 43 44 45 41 H 0.000000 42 H 6.057131 0.000000 43 H 10.454123 7.573244 0.000000 44 H 5.576976 4.162660 9.346178 0.000000 45 H 11.632321 9.326074 2.300789 10.309553 0.000000 46 H 8.412655 7.795585 4.762608 7.313062 4.292191 47 H 13.167658 11.193212 4.724827 11.460963 2.458078 48 H 10.446763 9.977168 6.318511 8.879795 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629478 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779941525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0358106168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2495 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000051 -0.000001468 -0.000000921 2 9 0.000000049 -0.000001045 -0.000000381 3 9 0.000000006 0.000000718 -0.000000361 4 8 -0.000000013 0.000000666 0.000000212 5 7 0.000000075 -0.000000379 0.000001333 6 7 -0.000000079 -0.000000069 -0.000000534 7 7 0.000000043 0.000000264 0.000001522 8 7 0.000000028 -0.000000436 0.000001978 9 7 -0.000000068 0.000000810 0.000000526 10 6 0.000000103 0.000000020 -0.000000057 11 6 -0.000000020 -0.000000170 -0.000000784 12 6 -0.000000024 -0.000000611 0.000000519 13 6 0.000000044 0.000000269 -0.000000191 14 6 -0.000000062 0.000000531 -0.000001353 15 6 0.000000087 -0.000000598 -0.000000736 16 6 -0.000000055 -0.000000267 -0.000000344 17 6 -0.000000020 0.000000953 -0.000000053 18 6 -0.000000080 -0.000000571 -0.000000537 19 6 -0.000000003 -0.000000158 -0.000000408 20 6 -0.000000046 0.000001140 -0.000000113 21 6 -0.000000087 -0.000000725 0.000001395 22 6 0.000000047 -0.000001358 -0.000000621 23 6 -0.000000018 0.000000602 -0.000000310 24 6 0.000000022 -0.000000234 -0.000000277 25 6 -0.000000094 0.000000310 0.000002162 26 6 0.000000099 -0.000000694 -0.000000364 27 6 -0.000000039 0.000000486 -0.000000076 28 6 -0.000000003 -0.000000381 -0.000000163 29 6 -0.000000035 0.000000734 0.000000198 30 6 -0.000000080 0.000000312 0.000000159 31 6 0.000000148 0.000000773 0.000000245 32 1 -0.000000009 -0.000000581 -0.000001058 33 1 -0.000000011 -0.000000590 0.000000630 34 1 0.000000041 -0.000001057 0.000000321 35 1 -0.000000055 0.000000924 -0.000001146 36 1 -0.000000007 0.000000675 -0.000001364 37 1 0.000000059 0.000000305 -0.000001883 38 1 -0.000000034 0.000000724 0.000000690 39 1 -0.000000025 0.000001378 0.000000085 40 1 0.000000019 -0.000000580 -0.000000542 41 1 -0.000000035 0.000001692 -0.000000046 42 1 0.000000037 -0.000001228 0.000001263 43 1 0.000000061 -0.000001784 -0.000000693 44 1 -0.000000001 0.000000629 0.000002490 45 1 0.000000020 -0.000001242 -0.000000632 46 1 -0.000000025 0.000000727 0.000000066 47 1 0.000000022 -0.000000707 -0.000000263 48 1 -0.000000037 0.000001292 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002490 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000054 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 1.14D-11 DEPred=-2.17D-11 R=-5.24D-01 Trust test=-5.24D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00258 0.00363 0.00484 0.00514 0.00599 Eigenvalues --- 0.00793 0.01111 0.01247 0.01532 0.01735 Eigenvalues --- 0.01769 0.01845 0.01969 0.01999 0.02105 Eigenvalues --- 0.02150 0.02166 0.02179 0.02184 0.02200 Eigenvalues --- 0.02214 0.02228 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02293 0.02369 0.02455 0.02497 Eigenvalues --- 0.02528 0.03021 0.03399 0.03901 0.04824 Eigenvalues --- 0.04988 0.05189 0.05427 0.05604 0.05686 Eigenvalues --- 0.05778 0.06179 0.06495 0.07041 0.08017 Eigenvalues --- 0.08286 0.08382 0.09242 0.09632 0.12313 Eigenvalues --- 0.13492 0.14280 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16040 0.16122 0.16515 0.16928 Eigenvalues --- 0.17613 0.19258 0.20998 0.21689 0.21926 Eigenvalues --- 0.22477 0.22797 0.22856 0.23556 0.23817 Eigenvalues --- 0.24239 0.24277 0.24551 0.24887 0.25290 Eigenvalues --- 0.25647 0.25900 0.26503 0.27026 0.27204 Eigenvalues --- 0.28353 0.29173 0.29830 0.31399 0.31445 Eigenvalues --- 0.32478 0.33143 0.34010 0.34096 0.34430 Eigenvalues --- 0.34569 0.34643 0.34833 0.34858 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35642 0.35653 Eigenvalues --- 0.35767 0.35922 0.36133 0.36355 0.36767 Eigenvalues --- 0.37465 0.38965 0.41791 0.42502 0.42811 Eigenvalues --- 0.43032 0.43986 0.44260 0.45978 0.46300 Eigenvalues --- 0.46809 0.47175 0.47536 0.47859 0.48379 Eigenvalues --- 0.48892 0.49555 0.49823 0.50789 0.51673 Eigenvalues --- 0.53007 0.53589 0.55232 0.56340 0.61194 Eigenvalues --- 0.63805 0.67213 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.22743499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57858545D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 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2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 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D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000013 0.000004 NO Predicted change in Energy=-1.162279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719692 2.594772 2 9 0 -3.548505 -0.954867 1.778523 3 9 0 -6.994528 -0.945089 -1.383006 4 8 0 -0.814693 0.222599 -1.278016 5 7 0 -2.097963 2.014390 0.698586 6 7 0 1.549814 -1.063077 0.252820 7 7 0 -1.832682 2.723083 -0.422900 8 7 0 -3.638155 3.568438 0.633381 9 7 0 8.612162 1.019642 -1.665202 10 6 0 -1.509665 -0.228781 -0.144019 11 6 0 -0.881541 -1.592043 0.276931 12 6 0 -1.347346 0.810987 0.992403 13 6 0 -2.997373 -0.431838 -0.467392 14 6 0 -0.813220 -2.562892 -0.906237 15 6 0 0.483074 -1.423723 0.893571 16 6 0 -3.942579 -0.781219 0.494754 17 6 0 -3.470306 -0.266408 -1.769007 18 6 0 2.649743 -0.992341 1.080798 19 6 0 -5.287164 -0.959115 0.221175 20 6 0 -4.810816 -0.435673 -2.096707 21 6 0 -3.181681 2.524955 1.303399 22 6 0 2.404309 -1.311067 2.387674 23 6 0 -5.698474 -0.778917 -1.090282 24 6 0 3.943161 -0.575752 0.505418 25 6 0 -2.782860 3.642509 -0.414578 26 6 0 5.141587 -0.713974 1.215395 27 6 0 3.975165 -0.026230 -0.781533 28 6 0 6.343828 -0.303503 0.662319 29 6 0 5.172805 0.385631 -1.344638 30 6 0 6.363293 0.250366 -0.622613 31 6 0 7.607164 0.675794 -1.200152 32 1 0 -1.539506 -2.010871 1.044095 33 1 0 -0.290338 1.069785 1.080957 34 1 0 -1.705037 0.422722 1.945140 35 1 0 -0.146049 -2.170476 -1.674219 36 1 0 -1.805636 -2.709188 -1.339317 37 1 0 -0.434469 -3.531935 -0.572743 38 1 0 -0.993022 1.173794 -1.371691 39 1 0 -2.753564 -0.004761 -2.537697 40 1 0 -5.985367 -1.226454 1.003846 41 1 0 -5.166831 -0.304921 -3.111212 42 1 0 -3.589828 2.111625 2.214374 43 1 0 3.087511 -1.316019 3.223794 44 1 0 -2.853478 4.391707 -1.189558 45 1 0 5.144380 -1.157908 2.205007 46 1 0 3.046701 0.073346 -1.331469 47 1 0 7.268804 -0.414919 1.216605 48 1 0 5.191314 0.813099 -2.340777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606253 4.266450 6.290062 0.000000 5 N 5.064258 3.476611 6.088340 2.960448 0.000000 6 N 2.560556 5.322813 8.700323 3.096339 4.793306 7 N 5.959199 4.617102 6.404837 2.831951 1.352905 8 N 7.145805 4.666870 5.975197 4.777029 2.188951 9 N 9.352722 12.792176 15.732406 9.468410 11.012892 10 C 3.850642 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126255 6.367304 2.390660 3.829338 12 C 3.656299 2.929390 6.373149 2.405145 1.448424 13 C 5.007413 2.370958 4.132677 2.418573 2.855253 14 C 3.925560 4.156377 6.407275 2.810193 5.017722 15 C 1.747183 4.154106 7.831119 3.018338 4.303532 16 C 5.225518 1.354072 3.587092 3.732833 3.355531 17 C 6.241877 3.614563 3.609674 2.744536 3.629652 18 C 2.536185 6.237509 9.954122 4.363760 5.632693 19 C 6.530947 2.334156 2.342795 4.862820 4.386416 20 C 7.387514 4.108576 2.353183 4.131898 4.601744 21 C 5.927777 3.531213 5.813413 4.191322 1.341984 22 C 1.717087 5.994493 10.133613 5.113843 5.846549 23 C 7.486023 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608521 11.105656 5.143460 6.575814 25 C 7.091310 5.150900 6.302543 4.039182 2.087819 26 C 4.712210 8.711650 12.413315 6.524687 7.753847 27 C 4.967134 8.001367 11.024529 4.821945 6.575543 28 C 6.085796 9.976394 13.509505 7.435463 8.754300 29 C 6.286280 9.360146 12.239947 5.990088 7.726040 30 C 6.763713 10.269459 13.432747 7.207899 8.743580 31 C 8.195602 11.661069 14.692519 8.434401 9.979305 32 H 2.780064 2.385499 6.064980 3.302414 4.078476 33 H 3.339760 3.898906 7.421388 2.560748 2.075089 34 H 3.322125 2.307355 6.397357 3.349851 2.059538 35 H 4.385138 4.997583 6.963336 2.516122 5.191654 36 H 4.794234 3.979467 5.480744 3.095335 5.152736 37 H 3.836544 4.676211 7.098076 3.839076 5.928339 38 H 5.209735 4.580999 6.364580 0.972290 2.492698 39 H 6.446271 4.490478 4.494808 2.323297 3.870441 40 H 6.937740 2.571416 2.606653 5.834597 5.070322 41 H 8.340404 5.191427 2.595570 4.751840 5.414029 42 H 5.801130 3.097587 5.820363 4.844232 2.129021 43 H 2.454608 6.801172 11.090884 6.153116 6.660138 44 H 8.040616 6.154545 6.757744 4.641759 3.128502 45 H 4.447790 8.705709 12.659867 7.039020 8.048870 46 H 4.889547 7.363832 10.092876 3.864647 5.861428 47 H 6.789965 10.845344 14.507988 8.483661 9.690522 48 H 7.106668 9.822361 12.349223 6.127827 7.988391 6 7 8 9 10 6 N 0.000000 7 N 5.121804 0.000000 8 N 6.964967 2.256122 0.000000 9 N 7.608764 10.655505 12.722032 0.000000 10 C 3.195926 2.982551 4.421955 10.311350 0.000000 11 C 2.488347 4.473784 5.861445 10.036093 1.558917 12 C 3.528829 2.427909 3.602809 10.310102 1.548845 13 C 4.646943 3.363333 4.198155 11.761074 1.535929 14 C 3.029321 5.405039 6.924152 10.111796 2.552271 15 C 1.295592 4.928673 6.478726 8.865631 2.544698 16 C 5.504939 4.192122 4.362500 12.865848 2.575323 17 C 5.470289 3.664815 4.528320 12.151162 2.546785 18 C 1.378549 6.013121 7.780652 6.865787 4.402713 19 C 6.837841 5.089878 4.836101 14.165633 3.864745 20 C 6.809664 4.652812 4.986123 13.508534 3.841015 21 C 6.030318 2.199810 1.321419 12.254522 3.531815 22 C 2.312848 6.490438 7.962316 7.771451 4.785396 23 C 7.377150 5.258683 5.110325 14.434669 4.329455 24 C 2.455484 6.715985 8.641009 5.390403 5.502315 25 C 6.431175 1.322215 1.354708 11.759678 4.084251 26 C 3.734871 7.945930 9.785788 4.831993 6.806069 27 C 2.833243 6.435715 8.537345 4.834921 5.525470 28 C 4.871059 8.785968 10.706668 3.509047 7.895132 29 C 4.216242 7.442455 9.574750 3.511966 6.817213 30 C 5.065678 8.563189 10.612072 2.595417 7.902031 31 C 6.467325 9.690521 11.755272 1.159536 9.222269 32 H 3.326909 4.964710 5.975089 10.935295 2.142044 33 H 2.936165 2.715476 4.201365 9.316566 2.161851 34 H 3.957979 3.303872 3.918314 10.946940 2.197092 35 H 2.795669 5.325171 7.103165 9.321116 2.823321 36 H 4.062465 5.509094 6.830684 11.069819 2.769252 37 H 3.273254 6.411139 7.882489 10.185866 3.500097 38 H 3.756147 2.001382 4.092842 9.610904 1.934248 39 H 5.236992 3.572328 4.858599 11.445104 2.706873 40 H 7.574278 5.905865 5.351414 15.008552 4.727035 41 H 7.550154 5.245224 5.600154 13.917833 4.710084 42 H 6.351562 3.227485 2.150390 12.850373 3.920025 43 H 3.354874 7.336281 8.706477 7.738176 5.801576 44 H 7.157101 2.100975 2.148626 11.960684 4.924214 45 H 4.091569 8.405200 10.096597 5.634337 7.117410 46 H 2.458068 5.626276 7.795101 5.655194 4.718240 47 H 5.835739 9.765863 11.626222 3.488178 8.885239 48 H 4.848433 7.527470 9.715813 3.493031 7.128420 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506901 2.890352 3.866467 2.493470 0.000000 16 C 3.174088 3.085127 1.393272 3.863939 4.489796 17 C 3.555964 3.645973 1.394717 3.616396 4.904887 18 C 3.670941 4.385947 5.882260 4.290344 2.217115 19 C 4.451205 4.387507 2.448527 4.884602 5.827832 20 C 4.733979 4.805454 2.437880 4.682206 6.159812 21 C 4.826381 2.529662 3.451419 6.031442 5.402818 22 C 3.915481 4.530432 6.172732 4.771730 2.436428 23 C 5.072799 5.079142 2.793636 5.204051 6.524031 24 C 4.935869 5.490872 7.009857 5.344591 3.583562 25 C 5.611927 3.472436 4.080331 6.529028 6.168004 26 C 6.158716 6.669444 8.315891 6.586315 4.723246 27 C 5.211498 5.672470 6.991388 5.420225 4.117482 28 C 7.349476 7.778509 9.410141 7.667368 5.971331 29 C 6.572350 6.939385 8.257702 6.687188 5.502446 30 C 7.529360 7.897881 9.386776 7.713443 6.299076 31 C 8.909712 9.220023 10.687376 9.026535 7.716495 32 H 1.094018 2.828865 2.627416 2.153140 2.111453 33 H 2.842763 1.091827 3.461257 4.173570 2.617415 34 H 2.742324 1.089221 2.867179 4.223693 3.050080 35 H 2.163913 4.176495 3.550964 1.090368 2.747177 36 H 2.171227 4.247185 2.714188 1.092635 3.446216 37 H 2.164487 4.705741 4.023702 1.092572 2.726998 38 H 3.221838 2.417874 2.722726 3.769854 3.749315 39 H 3.734444 3.886451 2.127910 3.601477 4.925737 40 H 5.168279 5.065820 3.424042 5.673235 6.472388 41 H 5.612478 5.716062 3.422344 5.377200 7.015086 42 H 4.980528 2.865937 3.743270 6.268882 5.552633 43 H 4.951117 5.401039 7.171642 5.816146 3.496374 44 H 6.468724 4.455439 4.879427 7.253232 7.020771 45 H 6.341740 6.891260 8.599828 6.866354 4.849567 46 H 4.559775 5.025151 6.126391 4.693566 3.710013 47 H 8.288349 8.705812 10.403391 8.627825 6.867909 48 H 7.036808 7.339221 8.491999 7.036309 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621687 6.789946 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487644 4.161092 6.813695 4.212245 4.793759 22 C 6.644311 7.271892 1.367388 7.998521 8.540142 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888424 7.760683 1.475648 9.242654 9.133608 25 C 4.662746 4.193648 7.295969 5.277372 4.855279 26 C 9.112953 9.125331 2.510954 10.478903 10.492750 27 C 8.055408 7.514508 2.481610 9.363036 8.893301 28 C 10.298857 10.110882 3.780989 11.657804 11.491553 29 C 9.372040 8.678054 3.761301 10.661663 10.045539 30 C 10.417470 9.913674 4.270407 11.743422 11.291781 31 C 11.764020 11.132011 5.706262 13.075044 12.499816 32 H 2.754737 3.832060 4.311445 3.978483 4.800766 33 H 4.136269 4.474361 3.591162 5.461129 5.727013 34 H 2.925695 4.169648 4.659786 4.208701 5.169065 35 H 4.587823 3.832120 4.098119 5.611682 4.994806 36 H 3.412829 2.987128 5.353029 4.197490 3.843646 37 H 4.583974 4.616386 4.323899 5.549627 5.573304 38 H 4.000698 2.892919 4.896589 5.052344 4.206137 39 H 3.348493 1.083079 6.577580 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163607 8.896310 3.398124 1.083080 42 H 3.383796 4.640760 7.060584 4.035249 5.154121 43 H 7.560148 8.308713 2.211073 8.903835 9.563802 44 H 5.548172 4.734371 8.026702 6.045187 5.287503 45 H 9.254171 9.528923 2.741254 10.620368 10.868869 46 H 7.274298 6.540508 2.666889 8.539905 7.911085 47 H 11.240568 11.147395 4.656993 12.607116 12.525802 48 H 9.695880 8.747337 4.628862 10.931735 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862507 0.000000 23 C 4.793696 8.833711 0.000000 24 C 7.811181 2.540009 9.774900 0.000000 25 C 2.087925 7.700471 5.339137 7.992464 0.000000 26 C 8.931696 3.037013 11.082747 1.399785 9.188722 27 C 7.878829 3.763279 9.707789 1.399729 7.698390 28 C 9.957233 4.417221 12.178451 2.421144 10.001357 29 C 9.021433 4.947070 10.936434 2.420534 8.646668 30 C 9.999490 5.212817 12.114634 2.794989 9.757152 31 C 11.228818 6.624939 13.385375 4.230869 10.833795 32 H 4.830910 4.224761 4.834282 5.692924 5.969452 33 H 3.244514 3.825845 6.113912 4.578379 3.881778 34 H 2.647960 4.482029 5.158029 5.913704 4.134852 35 H 6.334694 4.872565 5.753854 4.900572 6.506171 36 H 6.022765 5.793862 4.352258 6.403379 6.492623 37 H 6.910354 4.664224 5.962944 5.391205 7.550669 38 H 3.711061 5.643511 5.102309 5.563304 3.195956 39 H 4.619174 7.250474 3.371472 7.377853 4.220316 40 H 4.692915 8.503458 2.160548 9.962305 5.997898 41 H 5.606942 9.411282 2.142773 9.805372 5.342036 42 H 1.080417 6.904675 4.870562 8.178536 3.147410 43 H 7.598932 1.079762 9.802717 2.944436 8.502118 44 H 3.131663 8.541812 5.902475 8.587369 1.080221 45 H 9.148753 2.750421 11.338873 2.161119 9.630543 46 H 7.193446 4.020111 8.789915 2.144556 6.896622 47 H 10.856475 5.083090 13.175907 3.404638 10.961726 48 H 9.290722 5.885382 11.076359 3.404059 8.677745 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138674 8.075135 7.516940 8.387213 33 H 5.718887 4.781698 6.787734 6.016437 6.916964 34 H 6.978600 6.316724 8.182741 7.624220 8.468826 35 H 6.199223 4.730655 7.145873 5.910374 7.024093 36 H 7.666247 6.397426 8.729698 7.633910 8.718029 37 H 6.498518 5.637237 7.608775 6.883652 7.779322 38 H 6.920268 5.145020 7.755576 6.216056 7.451792 39 H 8.770525 6.954163 9.648414 8.025156 9.319320 40 H 11.140758 10.190207 12.368408 11.516033 12.542558 41 H 11.187061 9.438282 12.113414 10.512170 11.808692 42 H 9.231445 8.412788 10.340176 9.614019 10.515578 43 H 2.935192 4.300480 4.264967 5.302324 5.289533 44 H 9.786360 8.143404 10.491181 8.971840 10.120326 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229777 3.324488 0.000000 34 H 9.832294 2.600318 1.779572 0.000000 35 H 8.272745 3.058827 4.255715 4.717508 0.000000 36 H 10.003913 2.497824 4.736506 4.539453 1.776682 37 H 9.097609 2.479699 4.891965 4.857303 1.774825 38 H 8.616300 4.034446 2.553442 3.474543 3.463096 39 H 10.468853 4.281080 4.507416 4.623633 3.497864 40 H 13.900829 4.514710 6.141011 4.682632 6.493138 41 H 12.953335 5.773588 6.576038 6.170914 5.545583 42 H 11.793779 4.750615 3.640975 2.545058 6.731802 43 H 6.630678 5.161704 4.657646 5.256110 5.930981 44 H 11.101043 6.907150 4.770754 5.186337 7.115287 45 H 4.585071 6.837368 5.980156 7.034233 6.637946 46 H 4.601958 5.569610 4.236569 5.782495 3.917380 47 H 2.672986 8.953388 7.704763 9.042247 8.149779 48 H 2.675109 8.045875 6.467044 8.129031 6.150892 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967233 4.805641 0.000000 39 H 3.106221 4.656201 2.418279 0.000000 40 H 5.015881 6.213964 6.027262 4.947688 0.000000 41 H 4.496414 6.265197 4.757438 2.498573 4.295687 42 H 6.249184 7.040886 4.525792 5.268834 4.283312 43 H 6.834163 5.632790 6.630868 8.308570 9.340948 44 H 7.179353 8.307597 3.721482 4.599608 6.795843 45 H 7.954334 6.668992 7.476450 9.284423 11.194586 46 H 5.593543 5.068753 4.187119 5.924877 9.419205 47 H 9.702674 8.500469 8.802333 10.710317 13.280697 48 H 7.897262 7.324937 6.270186 7.989291 11.843331 41 42 43 44 45 41 H 0.000000 42 H 6.057103 0.000000 43 H 10.454127 7.573277 0.000000 44 H 5.576976 4.162660 9.346184 0.000000 45 H 11.632319 9.326110 2.300791 10.309560 0.000000 46 H 8.412649 7.795582 4.762607 7.313036 4.292191 47 H 13.167654 11.193251 4.724829 11.460972 2.458078 48 H 10.446756 9.977175 6.318511 8.879776 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832805 0.0629478 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775731442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353896080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3165 2916. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000013 -0.000001376 -0.000000827 2 9 0.000000015 -0.000000940 -0.000000446 3 9 0.000000001 0.000000777 -0.000000374 4 8 -0.000000021 0.000000758 0.000000227 5 7 -0.000000063 -0.000000305 0.000000890 6 7 0.000000169 -0.000000259 -0.000000541 7 7 -0.000000121 0.000000103 0.000001518 8 7 0.000000019 -0.000000224 0.000002248 9 7 0.000000044 0.000001083 0.000000504 10 6 -0.000000049 0.000000131 -0.000000117 11 6 0.000000068 -0.000000238 -0.000000822 12 6 -0.000000032 -0.000000523 0.000000507 13 6 -0.000000037 0.000000239 -0.000000117 14 6 -0.000000011 0.000000441 -0.000001352 15 6 -0.000000139 -0.000000427 -0.000000674 16 6 0.000000076 -0.000000273 -0.000000324 17 6 -0.000000002 0.000000917 -0.000000010 18 6 0.000000186 -0.000000675 -0.000000441 19 6 0.000000003 -0.000000096 -0.000000388 20 6 0.000000026 0.000001102 -0.000000132 21 6 0.000000060 -0.000000711 0.000001643 22 6 0.000000001 -0.000001232 -0.000000870 23 6 -0.000000075 0.000000541 -0.000000302 24 6 0.000000001 -0.000000392 -0.000000338 25 6 0.000000148 -0.000000080 0.000002019 26 6 -0.000000135 -0.000000628 -0.000000453 27 6 0.000000047 0.000000302 0.000000080 28 6 0.000000010 -0.000000316 -0.000000223 29 6 0.000000001 0.000000684 0.000000199 30 6 0.000000090 0.000000398 0.000000046 31 6 -0.000000239 0.000000462 0.000000437 32 1 0.000000007 -0.000000561 -0.000001011 33 1 0.000000055 -0.000000621 0.000000652 34 1 0.000000011 -0.000001095 0.000000306 35 1 -0.000000047 0.000000913 -0.000001141 36 1 -0.000000037 0.000000687 -0.000001388 37 1 0.000000028 0.000000318 -0.000001884 38 1 -0.000000027 0.000000746 0.000000716 39 1 -0.000000030 0.000001345 0.000000072 40 1 0.000000007 -0.000000540 -0.000000543 41 1 -0.000000042 0.000001670 -0.000000052 42 1 0.000000039 -0.000001209 0.000001305 43 1 0.000000011 -0.000001734 -0.000000720 44 1 -0.000000044 0.000000638 0.000002487 45 1 0.000000033 -0.000001160 -0.000000637 46 1 0.000000000 0.000000696 0.000000044 47 1 0.000000001 -0.000000600 -0.000000237 48 1 -0.000000020 0.000001262 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002487 RMS 0.000000698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000134 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -3.32D-11 DEPred=-1.16D-11 R= 2.86D+00 Trust test= 2.86D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00258 0.00363 0.00484 0.00514 0.00599 Eigenvalues --- 0.00793 0.01111 0.01247 0.01532 0.01735 Eigenvalues --- 0.01769 0.01845 0.01969 0.01999 0.02105 Eigenvalues --- 0.02150 0.02166 0.02179 0.02184 0.02200 Eigenvalues --- 0.02214 0.02228 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02293 0.02369 0.02455 0.02497 Eigenvalues --- 0.02528 0.03021 0.03399 0.03901 0.04824 Eigenvalues --- 0.04988 0.05189 0.05427 0.05604 0.05686 Eigenvalues --- 0.05778 0.06179 0.06495 0.07041 0.08017 Eigenvalues --- 0.08286 0.08382 0.09242 0.09632 0.12313 Eigenvalues --- 0.13492 0.14280 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16040 0.16122 0.16515 0.16928 Eigenvalues --- 0.17613 0.19258 0.20998 0.21689 0.21926 Eigenvalues --- 0.22477 0.22797 0.22856 0.23556 0.23817 Eigenvalues --- 0.24239 0.24277 0.24551 0.24887 0.25290 Eigenvalues --- 0.25647 0.25900 0.26503 0.27026 0.27204 Eigenvalues --- 0.28353 0.29173 0.29830 0.31399 0.31445 Eigenvalues --- 0.32478 0.33143 0.34010 0.34096 0.34430 Eigenvalues --- 0.34569 0.34643 0.34833 0.34858 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35642 0.35653 Eigenvalues --- 0.35767 0.35922 0.36133 0.36355 0.36767 Eigenvalues --- 0.37465 0.38965 0.41791 0.42502 0.42811 Eigenvalues --- 0.43032 0.43986 0.44260 0.45978 0.46300 Eigenvalues --- 0.46809 0.47175 0.47536 0.47859 0.48379 Eigenvalues --- 0.48892 0.49555 0.49823 0.50789 0.51673 Eigenvalues --- 0.53007 0.53589 0.55232 0.56340 0.61194 Eigenvalues --- 0.63805 0.67213 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.72907759D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57858539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 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-0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14103 0.00000 0.00000 0.00001 0.00001 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.614854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749447 -1.719698 2.594759 2 9 0 -3.548497 -0.954835 1.778525 3 9 0 -6.994538 -0.945056 -1.382986 4 8 0 -0.814694 0.222585 -1.278039 5 7 0 -2.097947 2.014378 0.698581 6 7 0 1.549813 -1.063103 0.252806 7 7 0 -1.832701 2.723060 -0.422920 8 7 0 -3.638118 3.568448 0.633431 9 7 0 8.612152 1.019703 -1.665163 10 6 0 -1.509662 -0.228790 -0.144037 11 6 0 -0.881544 -1.592057 0.276911 12 6 0 -1.347326 0.810975 0.992384 13 6 0 -2.997373 -0.431837 -0.467399 14 6 0 -0.813228 -2.562906 -0.906257 15 6 0 0.483070 -1.423742 0.893554 16 6 0 -3.942577 -0.781198 0.494756 17 6 0 -3.470310 -0.266419 -1.769014 18 6 0 2.649739 -0.992360 1.080789 19 6 0 -5.287165 -0.959083 0.221186 20 6 0 -4.810824 -0.435675 -2.096705 21 6 0 -3.181631 2.524964 1.303438 22 6 0 2.404296 -1.311074 2.387667 23 6 0 -5.698480 -0.778897 -1.090270 24 6 0 3.943158 -0.575766 0.505415 25 6 0 -2.782867 3.642499 -0.414565 26 6 0 5.141576 -0.713945 1.215413 27 6 0 3.975169 -0.026274 -0.781548 28 6 0 6.343816 -0.303460 0.662346 29 6 0 5.172808 0.385602 -1.344644 30 6 0 6.363287 0.250382 -0.622599 31 6 0 7.607156 0.675832 -1.200124 32 1 0 -1.539513 -2.010880 1.044074 33 1 0 -0.290315 1.069771 1.080923 34 1 0 -1.705003 0.422709 1.945127 35 1 0 -0.146063 -2.170489 -1.674243 36 1 0 -1.805647 -2.709204 -1.339331 37 1 0 -0.434473 -3.531948 -0.572766 38 1 0 -0.993032 1.173779 -1.371719 39 1 0 -2.753571 -0.004787 -2.537711 40 1 0 -5.985367 -1.226405 1.003865 41 1 0 -5.166843 -0.304930 -3.111209 42 1 0 -3.589745 2.111646 2.214433 43 1 0 3.087492 -1.316017 3.223792 44 1 0 -2.853507 4.391692 -1.189547 45 1 0 5.144364 -1.157853 2.205036 46 1 0 3.046710 0.073272 -1.331499 47 1 0 7.268786 -0.414840 1.216649 48 1 0 5.191322 0.813050 -2.340791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441124 0.000000 3 F 8.740242 4.676584 0.000000 4 O 4.606253 4.266448 6.290061 0.000000 5 N 5.064234 3.476579 6.088332 2.960453 0.000000 6 N 2.560556 5.322811 8.700327 3.096349 4.793304 7 N 5.959193 4.617059 6.404792 2.831950 1.352904 8 N 7.145770 4.666837 5.975217 4.777053 2.188951 9 N 9.352721 12.792153 15.732409 9.468405 11.012851 10 C 3.850634 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126265 6.367304 2.390662 3.829336 12 C 3.656278 2.929379 6.373150 2.405144 1.448424 13 C 5.007400 2.370957 4.132677 2.418572 2.855249 14 C 3.925567 4.156398 6.407285 2.810193 5.017723 15 C 1.747183 4.154104 7.831117 3.018344 4.303526 16 C 5.225503 1.354072 3.587092 3.732831 3.355511 17 C 6.241866 3.614562 3.609674 2.744536 3.629661 18 C 2.536185 6.237497 9.954120 4.363767 5.632680 19 C 6.530932 2.334156 2.342795 4.862819 4.386398 20 C 7.387501 4.108576 2.353183 4.131897 4.601748 21 C 5.927735 3.531190 5.813448 4.191343 1.341984 22 C 1.717087 5.994473 10.133601 5.113845 5.846523 23 C 7.486008 3.589340 1.339051 4.988947 4.895530 24 C 3.984185 7.608508 11.105657 5.143465 6.575797 25 C 7.091292 5.150855 6.302513 4.039195 2.087818 26 C 4.712211 8.711630 12.413313 6.524687 7.753809 27 C 4.967134 8.001360 11.024535 4.821953 6.575544 28 C 6.085796 9.976372 13.509504 7.435461 8.754258 29 C 6.286280 9.360135 12.239952 5.990092 7.726031 30 C 6.763713 10.269441 13.432750 7.207898 8.743551 31 C 8.195602 11.661048 14.692522 8.434398 9.979270 32 H 2.780063 2.385512 6.064973 3.302414 4.078470 33 H 3.339752 3.898901 7.421387 2.560742 2.075091 34 H 3.322086 2.307349 6.397367 3.349850 2.059537 35 H 4.385149 4.997597 6.963341 2.516118 5.191653 36 H 4.794236 3.979493 5.480758 3.095340 5.152742 37 H 3.836552 4.676240 7.098092 3.839075 5.928339 38 H 5.209740 4.580987 6.364564 0.972290 2.492707 39 H 6.446262 4.490477 4.494808 2.323298 3.870460 40 H 6.937723 2.571416 2.606653 5.834596 5.070297 41 H 8.340391 5.191427 2.595570 4.751840 5.414039 42 H 5.801071 3.097583 5.820435 4.844255 2.129020 43 H 2.454607 6.801147 11.090867 6.153116 6.660105 44 H 8.040606 6.154495 6.757694 4.641771 3.128501 45 H 4.447792 8.705686 12.659863 7.039020 8.048822 46 H 4.889546 7.363831 10.092884 3.864660 5.861452 47 H 6.789965 10.845318 14.507986 8.483657 9.690469 48 H 7.106668 9.822353 12.349231 6.127832 7.988393 6 7 8 9 10 6 N 0.000000 7 N 5.121821 0.000000 8 N 6.964968 2.256122 0.000000 9 N 7.608766 10.655494 12.721979 0.000000 10 C 3.195927 2.982541 4.421968 10.311337 0.000000 11 C 2.488347 4.473779 5.861452 10.036095 1.558918 12 C 3.528819 2.427909 3.602809 10.310060 1.548844 13 C 4.646945 3.363304 4.198174 11.761066 1.535929 14 C 3.029324 5.405033 6.924171 10.111816 2.552273 15 C 1.295592 4.928678 6.478721 8.865632 2.544697 16 C 5.504940 4.192080 4.362494 12.865835 2.575323 17 C 5.470293 3.664794 4.528367 12.151164 2.546784 18 C 1.378549 6.013132 7.780633 6.865787 4.402709 19 C 6.837843 5.089830 4.836098 14.165625 3.864744 20 C 6.809668 4.652782 4.986169 13.508540 3.841014 21 C 6.030309 2.199810 1.321419 12.254458 3.531831 22 C 2.312847 6.490438 7.962277 7.771450 4.785387 23 C 7.377153 5.258641 5.110348 14.434669 4.329455 24 C 2.455485 6.715996 8.640986 5.390403 5.502310 25 C 6.431189 1.322215 1.354708 11.759656 4.084252 26 C 3.734874 7.945922 9.785735 4.831993 6.806059 27 C 2.833241 6.435745 8.537349 4.834920 5.525468 28 C 4.871061 8.785958 10.706610 3.509047 7.895121 29 C 4.216240 7.442476 9.574743 3.511966 6.817209 30 C 5.065679 8.563191 10.612035 2.595417 7.902022 31 C 6.467326 9.690516 11.755227 1.159536 9.222257 32 H 3.326909 4.964698 5.975088 10.935296 2.142042 33 H 2.936155 2.715486 4.201359 9.316513 2.161850 34 H 3.957956 3.303871 3.918310 10.946884 2.197092 35 H 2.795678 5.325165 7.103183 9.321145 2.823318 36 H 4.062470 5.509086 6.830714 11.069844 2.769257 37 H 3.273248 6.411133 7.882505 10.185887 3.500099 38 H 3.756166 2.001384 4.092866 9.610900 1.934246 39 H 5.236996 3.572323 4.858660 11.445111 2.706873 40 H 7.574279 5.905812 5.351394 15.008540 4.727034 41 H 7.550159 5.245200 5.600214 13.917845 4.710083 42 H 6.351541 3.227485 2.150391 12.850288 3.920047 43 H 3.354874 7.336276 8.706423 7.738174 5.801565 44 H 7.157123 2.100975 2.148626 11.960680 4.924212 45 H 4.091574 8.405182 10.096527 5.634336 7.117399 46 H 2.458062 5.626327 7.795135 5.655193 4.718244 47 H 5.835742 9.765842 11.626147 3.488178 8.885225 48 H 4.848431 7.527501 9.715824 3.493030 7.128418 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082943 0.000000 15 C 1.506900 2.890342 3.866465 2.493472 0.000000 16 C 3.174093 3.085122 1.393272 3.863954 4.489794 17 C 3.555958 3.645979 1.394717 3.616392 4.904883 18 C 3.670942 4.385927 5.882257 4.290351 2.217116 19 C 4.451208 4.387503 2.448527 4.884617 5.827830 20 C 4.733975 4.805458 2.437880 4.682206 6.159808 21 C 4.826388 2.529662 3.451448 6.031460 5.402807 22 C 3.915480 4.530405 6.172721 4.771738 2.436427 23 C 5.072799 5.079143 2.793636 5.204060 6.524029 24 C 4.935869 5.490847 7.009854 5.344600 3.583563 25 C 5.611928 3.472435 4.080321 6.529034 6.168007 26 C 6.158720 6.669405 8.315884 6.586337 4.723249 27 C 5.211494 5.672458 6.991389 5.420222 4.117480 28 C 7.349480 7.778467 9.410133 7.667391 5.971334 29 C 6.572348 6.939365 8.257701 6.687190 5.502445 30 C 7.529361 7.897847 9.386771 7.713457 6.299076 31 C 8.909713 9.219984 10.687369 9.026553 7.716496 32 H 1.094018 2.828865 2.627410 2.153141 2.111452 33 H 2.842765 1.091827 3.461256 4.173568 2.617411 34 H 2.742318 1.089220 2.867185 4.223690 3.050058 35 H 2.163913 4.176489 3.550965 1.090368 2.747184 36 H 2.171227 4.247189 2.714199 1.092635 3.446217 37 H 2.164487 4.705739 4.023710 1.092572 2.726996 38 H 3.221840 2.417878 2.722716 3.769854 3.749327 39 H 3.734435 3.886459 2.127910 3.601463 4.925733 40 H 5.168285 5.065815 3.424042 5.673255 6.472386 41 H 5.612472 5.716068 3.422344 5.377195 7.015082 42 H 4.980537 2.865936 3.743318 6.268906 5.552613 43 H 4.951116 5.401008 7.171628 5.816155 3.496373 44 H 6.468724 4.455439 4.879409 7.253235 7.020779 45 H 6.341748 6.891216 8.599820 6.866384 4.849572 46 H 4.559768 5.025156 6.126397 4.693547 3.710008 47 H 8.288355 8.705763 10.403381 8.627855 6.867912 48 H 7.036804 7.339208 8.492000 7.036305 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621680 6.789946 0.000000 19 C 1.383619 2.782380 7.983387 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487652 4.161144 6.813664 4.212259 4.793811 22 C 6.644296 7.271884 1.367388 7.998507 8.540133 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888417 7.760685 1.475648 9.242649 9.133611 25 C 4.662712 4.193655 7.295972 5.277333 4.855276 26 C 9.112941 9.125331 2.510954 10.478893 10.492751 27 C 8.055406 7.514514 2.481610 9.363036 8.893308 28 C 10.298844 10.110883 3.780989 11.657794 11.491555 29 C 9.372036 8.678059 3.761301 10.661662 10.045547 30 C 10.417460 9.913677 4.270407 11.743416 11.291786 31 C 11.764008 11.132014 5.706262 13.075037 12.499822 32 H 2.754739 3.832048 4.311445 3.978482 4.800754 33 H 4.136266 4.474362 3.591142 5.461127 5.727014 34 H 2.925698 4.169658 4.659750 4.208706 5.169077 35 H 4.587832 3.832112 4.098134 5.611692 4.994802 36 H 3.412851 2.987127 5.353036 4.197512 3.843649 37 H 4.583996 4.616384 4.323900 5.549650 5.573307 38 H 4.000685 2.892909 4.896604 5.052329 4.206125 39 H 3.348493 1.083080 6.577583 3.865397 2.147660 40 H 2.151835 3.864704 8.638619 1.082374 3.408568 41 H 3.837791 2.163607 8.896312 3.398124 1.083080 42 H 3.383833 4.640830 7.060535 4.035299 5.154200 43 H 7.560128 8.308702 2.211072 8.903815 9.563790 44 H 5.548129 4.734366 8.026715 6.045134 5.287485 45 H 9.254157 9.528922 2.741254 10.620357 10.868868 46 H 7.274301 6.540517 2.666888 8.539910 7.911094 47 H 11.240552 11.147394 4.656993 12.607103 12.525803 48 H 9.695879 8.747346 4.628862 10.931737 10.082749 21 22 23 24 25 21 C 0.000000 22 C 6.862458 0.000000 23 C 4.793732 8.833699 0.000000 24 C 7.811145 2.540009 9.774899 0.000000 25 C 2.087925 7.700457 5.339112 7.992467 0.000000 26 C 8.931632 3.037012 11.082744 1.399785 9.188701 27 C 7.878818 3.763280 9.707793 1.399728 7.698417 28 C 9.957164 4.417220 12.178448 2.421144 10.001333 29 C 9.021412 4.947071 10.936438 2.420534 8.646687 30 C 9.999441 5.212816 12.114635 2.794989 9.757145 31 C 11.228760 6.624938 13.385375 4.230869 10.833780 32 H 4.830912 4.224760 4.834276 5.692924 5.969443 33 H 3.244504 3.825824 6.113911 4.578351 3.881781 34 H 2.647956 4.481984 5.158038 5.913665 4.134849 35 H 6.334709 4.872580 5.753859 4.900589 6.506177 36 H 6.022796 5.793868 4.352272 6.403389 6.492632 37 H 6.910369 4.664231 5.962958 5.391209 7.550673 38 H 3.711083 5.643519 5.102294 5.563318 3.195971 39 H 4.619232 7.250470 3.371472 7.377859 4.220344 40 H 4.692915 8.503442 2.160548 9.962298 5.997847 41 H 5.607002 9.411275 2.142773 9.805378 5.342043 42 H 1.080417 6.904603 4.870633 8.178481 3.147410 43 H 7.598868 1.079762 9.802700 2.944437 8.502096 44 H 3.131663 8.541809 5.902433 8.587386 1.080221 45 H 9.148673 2.750419 11.338868 2.161119 9.630508 46 H 7.193464 4.020112 8.789923 2.144556 6.896674 47 H 10.856390 5.083088 13.175903 3.404638 10.961687 48 H 9.290716 5.885383 11.076367 3.404059 8.677777 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399357 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807962 6.138671 8.075139 7.516938 8.387214 33 H 5.718843 4.781681 6.787685 6.016409 6.916922 34 H 6.978546 6.316699 8.182684 7.624188 8.468779 35 H 6.199255 4.730657 7.145906 5.910383 7.024117 36 H 7.666269 6.397427 8.729722 7.633916 8.718047 37 H 6.498542 5.637223 7.608800 6.883647 7.779335 38 H 6.920272 5.145041 7.755577 6.216071 7.451797 39 H 8.770529 6.954172 9.648420 8.025166 9.319327 40 H 11.140746 10.190206 12.368395 11.516029 12.542549 41 H 11.187066 9.438292 12.113421 10.512182 11.808703 42 H 9.231358 8.412760 10.340084 9.613979 10.515508 43 H 2.935189 4.300483 4.264965 5.302326 5.289533 44 H 9.786354 8.143446 10.491173 8.971876 10.120335 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229728 3.324495 0.000000 34 H 9.832242 2.600316 1.779572 0.000000 35 H 8.272771 3.058828 4.255706 4.717500 0.000000 36 H 10.003935 2.497820 4.736508 4.539457 1.776682 37 H 9.097626 2.479704 4.891962 4.857298 1.774825 38 H 8.616300 4.034446 2.553445 3.474546 3.463091 39 H 10.468861 4.281066 4.507418 4.623644 3.497847 40 H 13.900819 4.514713 6.141008 4.682635 6.493152 41 H 12.953347 5.773575 6.576040 6.170926 5.545575 42 H 11.793700 4.750622 3.640959 2.545051 6.731821 43 H 6.630676 5.161703 4.657623 5.256059 5.930999 44 H 11.101046 6.907139 4.770760 5.186334 7.115293 45 H 4.585070 6.837376 5.980107 7.034171 6.637987 46 H 4.601957 5.569603 4.236570 5.782487 3.917363 47 H 2.672986 8.953394 7.704706 9.042182 8.149819 48 H 2.675109 8.045871 6.467023 8.129007 6.150892 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967234 4.805640 0.000000 39 H 3.106210 4.656188 2.418275 0.000000 40 H 5.015907 6.213993 6.027246 4.947688 0.000000 41 H 4.496412 6.265194 4.757427 2.498574 4.295687 42 H 6.249227 7.040907 4.525815 5.268903 4.283347 43 H 6.834169 5.632800 6.630873 8.308565 9.340925 44 H 7.179357 8.307600 3.721494 4.599626 6.795779 45 H 7.954363 6.669028 7.476451 9.284427 11.194572 46 H 5.593532 5.068720 4.187153 5.924888 9.419209 47 H 9.702704 8.500504 8.802329 10.710322 13.280681 48 H 7.897263 7.324923 6.270204 7.989302 11.843330 41 42 43 44 45 41 H 0.000000 42 H 6.057189 0.000000 43 H 10.454118 7.573188 0.000000 44 H 5.576967 4.162660 9.346174 0.000000 45 H 11.632323 9.326006 2.300783 10.309539 0.000000 46 H 8.412661 7.795584 4.762611 7.313102 4.292191 47 H 13.167661 11.193141 4.724824 11.460949 2.458077 48 H 10.446770 9.977152 6.318514 8.879827 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832807 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0787282639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0365447324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2803 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1456 486. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000023 -0.000001377 -0.000000917 2 9 -0.000000004 -0.000001052 -0.000000433 3 9 -0.000000115 0.000000676 -0.000000386 4 8 0.000000134 0.000000614 0.000000129 5 7 0.000000327 -0.000000365 0.000001453 6 7 -0.000000027 -0.000000163 -0.000000584 7 7 -0.000000225 0.000000295 0.000001686 8 7 -0.000000114 -0.000000357 0.000001719 9 7 -0.000000068 0.000000829 0.000000511 10 6 -0.000000094 0.000000001 0.000000116 11 6 0.000000073 -0.000000211 -0.000000867 12 6 -0.000000101 -0.000000434 0.000000480 13 6 -0.000000021 0.000000241 -0.000000316 14 6 -0.000000006 0.000000562 -0.000001328 15 6 0.000000149 -0.000000521 -0.000000727 16 6 -0.000000064 -0.000000351 -0.000000201 17 6 -0.000000073 0.000000970 -0.000000104 18 6 -0.000000210 -0.000000436 -0.000000590 19 6 -0.000000018 -0.000000134 -0.000000412 20 6 -0.000000122 0.000001096 -0.000000089 21 6 0.000000140 -0.000001047 0.000001395 22 6 0.000000180 -0.000001456 -0.000000620 23 6 0.000000230 0.000000676 -0.000000360 24 6 -0.000000030 -0.000000199 -0.000000235 25 6 0.000000055 0.000000543 0.000002037 26 6 0.000000105 -0.000000759 -0.000000361 27 6 -0.000000109 0.000000519 -0.000000072 28 6 -0.000000048 -0.000000402 -0.000000031 29 6 -0.000000074 0.000000766 0.000000210 30 6 0.000000010 0.000000352 0.000000107 31 6 0.000000142 0.000000752 0.000000233 32 1 -0.000000011 -0.000000692 -0.000000986 33 1 -0.000000018 -0.000000586 0.000000640 34 1 0.000000073 -0.000001096 0.000000321 35 1 -0.000000022 0.000000895 -0.000001117 36 1 -0.000000022 0.000000743 -0.000001375 37 1 -0.000000009 0.000000332 -0.000001863 38 1 -0.000000052 0.000000744 0.000000727 39 1 -0.000000032 0.000001350 0.000000124 40 1 0.000000008 -0.000000582 -0.000000515 41 1 -0.000000021 0.000001661 -0.000000026 42 1 -0.000000017 -0.000001197 0.000001307 43 1 0.000000078 -0.000001834 -0.000000698 44 1 -0.000000029 0.000000649 0.000002502 45 1 0.000000027 -0.000001264 -0.000000659 46 1 0.000000013 0.000000690 0.000000050 47 1 0.000000044 -0.000000724 -0.000000258 48 1 -0.000000052 0.000001283 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000104 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 2.55D-11 DEPred=-6.61D-11 R=-3.85D-01 Trust test=-3.85D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00258 0.00363 0.00484 0.00514 0.00599 Eigenvalues --- 0.00793 0.01111 0.01247 0.01532 0.01735 Eigenvalues --- 0.01769 0.01845 0.01969 0.01999 0.02105 Eigenvalues --- 0.02150 0.02166 0.02179 0.02184 0.02200 Eigenvalues --- 0.02214 0.02228 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02293 0.02369 0.02455 0.02497 Eigenvalues --- 0.02528 0.03021 0.03399 0.03901 0.04824 Eigenvalues --- 0.04988 0.05189 0.05427 0.05604 0.05686 Eigenvalues --- 0.05778 0.06179 0.06495 0.07041 0.08017 Eigenvalues --- 0.08286 0.08382 0.09242 0.09632 0.12313 Eigenvalues --- 0.13492 0.14280 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16040 0.16122 0.16515 0.16928 Eigenvalues --- 0.17613 0.19258 0.20998 0.21689 0.21926 Eigenvalues --- 0.22477 0.22797 0.22856 0.23556 0.23817 Eigenvalues --- 0.24239 0.24277 0.24551 0.24887 0.25290 Eigenvalues --- 0.25647 0.25900 0.26503 0.27026 0.27204 Eigenvalues --- 0.28353 0.29173 0.29830 0.31399 0.31445 Eigenvalues --- 0.32478 0.33143 0.34010 0.34096 0.34430 Eigenvalues --- 0.34569 0.34643 0.34833 0.34858 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35642 0.35653 Eigenvalues --- 0.35767 0.35922 0.36133 0.36355 0.36767 Eigenvalues --- 0.37465 0.38965 0.41791 0.42502 0.42811 Eigenvalues --- 0.43032 0.43986 0.44260 0.45978 0.46300 Eigenvalues --- 0.46809 0.47175 0.47536 0.47859 0.48379 Eigenvalues --- 0.48892 0.49555 0.49823 0.50789 0.51673 Eigenvalues --- 0.53007 0.53589 0.55232 0.56340 0.61194 Eigenvalues --- 0.63805 0.67213 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.88248791D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57858556D-03 Quartic linear search produced a step of -0.68345. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.94593 0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 0.00000 -0.00000 0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.26943 0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 -0.00000 0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 0.00000 2.08224 A40 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07105 -0.00000 -0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 -0.00000 -0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 -0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 -0.00000 0.00000 1.92930 A55 2.14066 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 -0.00000 -0.00000 0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A58 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07776 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 0.00000 2.15511 A69 2.10733 -0.00000 -0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 -0.00000 0.00000 2.10231 A75 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 -0.00000 0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 -0.00000 -0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A81 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 A85 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 0.00000 -0.00000 0.00690 D2 -3.13830 -0.00000 -0.00001 0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 -0.00000 0.00000 -0.00598 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82731 -0.00000 0.00001 0.00001 0.00002 -2.82728 D6 -0.74198 0.00000 0.00001 0.00001 0.00002 -0.74196 D7 1.37384 0.00000 0.00001 0.00001 0.00002 1.37387 D8 3.03544 -0.00000 -0.00001 -0.00001 -0.00002 3.03542 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03350 -0.00000 -0.00002 -0.00001 -0.00002 -1.03353 D11 1.04954 -0.00000 -0.00001 -0.00001 -0.00002 1.04952 D12 3.11569 -0.00000 -0.00002 -0.00001 -0.00002 3.11567 D13 1.96262 -0.00000 -0.00003 -0.00002 -0.00004 1.96258 D14 -2.23752 -0.00000 -0.00003 -0.00002 -0.00005 -2.23757 D15 -0.17137 -0.00000 -0.00003 -0.00002 -0.00005 -0.17142 D16 -0.01814 0.00000 -0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02638 0.00000 0.00001 0.00001 0.00002 -3.02636 D19 0.11946 0.00000 0.00001 0.00001 0.00002 0.11948 D20 -0.00572 0.00000 0.00000 -0.00000 -0.00000 -0.00572 D21 3.13965 0.00000 0.00001 -0.00000 0.00000 3.13965 D22 0.00094 -0.00000 -0.00000 0.00000 0.00000 0.00094 D23 -3.12672 -0.00000 -0.00001 0.00001 0.00000 -3.12672 D24 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D25 3.13375 0.00000 -0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 -0.00000 0.00000 0.00000 0.00000 0.01559 D27 -3.13046 -0.00000 -0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D30 -0.90220 0.00000 -0.00000 0.00000 -0.00000 -0.90220 D31 1.26401 -0.00000 -0.00001 0.00000 -0.00000 1.26400 D32 -2.97265 0.00000 -0.00000 0.00000 -0.00000 -2.97265 D33 -2.97259 -0.00000 -0.00001 0.00000 -0.00000 -2.97259 D34 -0.80639 -0.00000 -0.00001 0.00000 -0.00000 -0.80639 D35 1.24014 0.00000 -0.00000 0.00000 -0.00000 1.24014 D36 1.19359 -0.00000 -0.00000 0.00000 -0.00000 1.19359 D37 -2.92339 -0.00000 -0.00001 0.00000 -0.00000 -2.92340 D38 -0.87686 -0.00000 -0.00000 0.00000 -0.00000 -0.87686 D39 1.23724 -0.00000 -0.00001 -0.00000 -0.00001 1.23723 D40 -0.84653 -0.00000 -0.00001 -0.00000 -0.00001 -0.84654 D41 -2.95255 -0.00000 -0.00001 -0.00000 -0.00001 -2.95256 D42 -2.99178 -0.00000 -0.00001 -0.00000 -0.00001 -2.99180 D43 1.20764 -0.00000 -0.00001 -0.00000 -0.00001 1.20763 D44 -0.89839 -0.00000 -0.00001 -0.00000 -0.00001 -0.89840 D45 -0.88317 -0.00000 -0.00001 -0.00000 -0.00001 -0.88318 D46 -2.96693 -0.00000 -0.00001 -0.00000 -0.00001 -2.96694 D47 1.21023 -0.00000 -0.00001 -0.00000 -0.00001 1.21022 D48 -3.05756 -0.00000 -0.00001 -0.00000 -0.00001 -3.05757 D49 0.08104 -0.00000 -0.00001 -0.00000 -0.00001 0.08103 D50 1.16397 0.00000 -0.00001 -0.00000 -0.00001 1.16396 D51 -1.98062 0.00000 -0.00001 -0.00000 -0.00001 -1.98064 D52 -0.95431 -0.00000 -0.00001 -0.00000 -0.00001 -0.95432 D53 2.18429 -0.00000 -0.00001 -0.00000 -0.00001 2.18427 D54 1.11753 0.00000 0.00001 0.00001 0.00002 1.11755 D55 -0.98368 0.00000 0.00001 0.00001 0.00002 -0.98366 D56 -3.07385 0.00000 0.00001 0.00001 0.00002 -3.07384 D57 -1.06752 -0.00000 0.00001 0.00001 0.00002 -1.06750 D58 3.11446 -0.00000 0.00001 0.00001 0.00002 3.11448 D59 1.02428 -0.00000 0.00001 0.00001 0.00002 1.02430 D60 -3.12309 0.00000 0.00001 0.00001 0.00002 -3.12307 D61 1.05889 0.00000 0.00001 0.00001 0.00002 1.05891 D62 -1.03129 0.00000 0.00001 0.00001 0.00002 -1.03127 D63 1.92797 0.00000 0.00001 0.00000 0.00001 1.92798 D64 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0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12280 -0.00000 -0.00000 0.00000 0.00000 -3.12280 D87 3.13062 0.00000 0.00001 -0.00001 -0.00000 3.13062 D88 0.00356 0.00000 0.00001 -0.00000 0.00000 0.00356 D89 -2.93455 0.00000 0.00002 0.00000 0.00002 -2.93453 D90 0.20893 0.00000 0.00002 0.00000 0.00002 0.20895 D91 0.22280 0.00000 0.00002 0.00001 0.00002 0.22282 D92 -2.91691 0.00000 0.00001 0.00001 0.00002 -2.91689 D93 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D100 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D101 -3.12964 -0.00000 -0.00001 0.00001 -0.00000 -3.12964 D102 0.02638 -0.00000 -0.00000 0.00000 0.00000 0.02638 D103 0.01007 -0.00000 -0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11710 D105 3.13141 0.00000 0.00001 -0.00000 0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 -0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 -0.00000 0.00000 -0.00000 3.12248 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13864 D115 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D118 -3.14048 0.00000 0.00001 -0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.984121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719708 2.594765 2 9 0 -3.548500 -0.954855 1.778528 3 9 0 -6.994538 -0.945059 -1.382985 4 8 0 -0.814694 0.222579 -1.278029 5 7 0 -2.097938 2.014384 0.698578 6 7 0 1.549811 -1.063100 0.252812 7 7 0 -1.832658 2.723072 -0.422911 8 7 0 -3.638120 3.568441 0.633377 9 7 0 8.612144 1.019713 -1.665172 10 6 0 -1.509663 -0.228793 -0.144027 11 6 0 -0.881546 -1.592058 0.276925 12 6 0 -1.347330 0.810975 0.992392 13 6 0 -2.997375 -0.431840 -0.467392 14 6 0 -0.813233 -2.562911 -0.906242 15 6 0 0.483070 -1.423743 0.893562 16 6 0 -3.942579 -0.781210 0.494760 17 6 0 -3.470312 -0.266412 -1.769006 18 6 0 2.649739 -0.992359 1.080791 19 6 0 -5.287166 -0.959094 0.221188 20 6 0 -4.810825 -0.435667 -2.096698 21 6 0 -3.181651 2.524956 1.303395 22 6 0 2.404303 -1.311082 2.387668 23 6 0 -5.698481 -0.778899 -1.090267 24 6 0 3.943155 -0.575761 0.505415 25 6 0 -2.782831 3.642503 -0.414587 26 6 0 5.141579 -0.713967 1.215399 27 6 0 3.975159 -0.026240 -0.781536 28 6 0 6.343817 -0.303479 0.662330 29 6 0 5.172796 0.385638 -1.344634 30 6 0 6.363281 0.250392 -0.622602 31 6 0 7.607149 0.675842 -1.200131 32 1 0 -1.539512 -2.010881 1.044090 33 1 0 -0.290318 1.069764 1.080938 34 1 0 -1.705017 0.422715 1.945133 35 1 0 -0.146055 -2.170505 -1.674222 36 1 0 -1.805650 -2.709195 -1.339325 37 1 0 -0.434495 -3.531958 -0.572745 38 1 0 -0.993012 1.173776 -1.371702 39 1 0 -2.753571 -0.004775 -2.537700 40 1 0 -5.985369 -1.226423 1.003864 41 1 0 -5.166843 -0.304916 -3.111202 42 1 0 -3.589794 2.111632 2.214374 43 1 0 3.087502 -1.316028 3.223790 44 1 0 -2.853449 4.391700 -1.189568 45 1 0 5.144373 -1.157900 2.205011 46 1 0 3.046696 0.073323 -1.331477 47 1 0 7.268792 -0.414880 1.216622 48 1 0 5.191305 0.813107 -2.340773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441132 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606254 4.266449 6.290061 0.000000 5 N 5.064248 3.476608 6.088341 2.960448 0.000000 6 N 2.560557 5.322810 8.700326 3.096341 4.793295 7 N 5.959192 4.617099 6.404837 2.831951 1.352905 8 N 7.145794 4.666863 5.975193 4.777029 2.188951 9 N 9.352720 12.792156 15.732402 9.468399 11.012835 10 C 3.850639 2.894865 5.668501 1.404521 2.467366 11 C 2.837048 3.126258 6.367306 2.390661 3.829338 12 C 3.656291 2.929389 6.373149 2.405145 1.448424 13 C 5.007408 2.370958 4.132677 2.418572 2.855255 14 C 3.925562 4.156384 6.407282 2.810192 5.017723 15 C 1.747183 4.154104 7.831120 3.018340 4.303526 16 C 5.225512 1.354072 3.587092 3.732832 3.355530 17 C 6.241874 3.614563 3.609674 2.744535 3.629656 18 C 2.536185 6.237500 9.954120 4.363761 5.632675 19 C 6.530941 2.334156 2.342795 4.862819 4.386416 20 C 7.387510 4.108576 2.353183 4.131897 4.601747 21 C 5.927765 3.531206 5.813412 4.191322 1.341984 22 C 1.717087 5.994482 10.133608 5.113843 5.846530 23 C 7.486017 3.589340 1.339051 4.988946 4.895539 24 C 3.984184 7.608510 11.105655 5.143457 6.575787 25 C 7.091301 5.150894 6.302539 4.039181 2.087819 26 C 4.712210 8.711637 12.413313 6.524683 7.753812 27 C 4.967133 8.001356 11.024529 4.821941 6.575515 28 C 6.085795 9.976379 13.509503 7.435456 8.754258 29 C 6.286279 9.360132 12.239945 5.990081 7.726002 30 C 6.763712 10.269443 13.432745 7.207891 8.743536 31 C 8.195601 11.661050 14.692516 8.434391 9.979254 32 H 2.780061 2.385503 6.064980 3.302414 4.078477 33 H 3.339753 3.898905 7.421388 2.560746 2.075089 34 H 3.322112 2.307355 6.397359 3.349851 2.059537 35 H 4.385135 4.997592 6.963351 2.516127 5.191659 36 H 4.794237 3.979478 5.480753 3.095326 5.152735 37 H 3.836549 4.676214 7.098077 3.839078 5.928340 38 H 5.209731 4.580997 6.364582 0.972290 2.492697 39 H 6.446269 4.490478 4.494808 2.323296 3.870446 40 H 6.937733 2.571416 2.606653 5.834596 5.070320 41 H 8.340400 5.191427 2.595570 4.751839 5.414033 42 H 5.801115 3.097581 5.820363 4.844232 2.129021 43 H 2.454607 6.801159 11.090876 6.153115 6.660115 44 H 8.040609 6.154538 6.757739 4.641758 3.128502 45 H 4.447791 8.705697 12.659865 7.039018 8.048838 46 H 4.889546 7.363824 10.092876 3.864644 5.861408 47 H 6.789964 10.845327 14.507985 8.483654 9.690476 48 H 7.106667 9.822348 12.349222 6.127820 7.988353 6 7 8 9 10 6 N 0.000000 7 N 5.121796 0.000000 8 N 6.964957 2.256122 0.000000 9 N 7.608766 10.655446 12.721962 0.000000 10 C 3.195924 2.982552 4.421954 10.311335 0.000000 11 C 2.488347 4.473784 5.861443 10.036096 1.558918 12 C 3.528818 2.427909 3.602808 10.310060 1.548845 13 C 4.646943 3.363335 4.198154 11.761063 1.535929 14 C 3.029326 5.405040 6.924153 10.111819 2.552272 15 C 1.295592 4.928669 6.478720 8.865632 2.544697 16 C 5.504938 4.192121 4.362496 12.865834 2.575323 17 C 5.470291 3.664818 4.528322 12.151157 2.546784 18 C 1.378549 6.013106 7.780633 6.865786 4.402708 19 C 6.837841 5.089876 4.836096 14.165622 3.864745 20 C 6.809666 4.652814 4.986124 13.508532 3.841014 21 C 6.030307 2.199810 1.321419 12.254458 3.531814 22 C 2.312847 6.490423 7.962296 7.771448 4.785390 23 C 7.377151 5.258684 5.110322 14.434663 4.329455 24 C 2.455485 6.715960 8.640980 5.390402 5.502308 25 C 6.431167 1.322215 1.354708 11.759611 4.084250 26 C 3.734872 7.945897 9.785749 4.831993 6.806060 27 C 2.833243 6.435687 8.537314 4.834920 5.525461 28 C 4.871060 8.785926 10.706618 3.509047 7.895121 29 C 4.216242 7.442417 9.574707 3.511966 6.817203 30 C 5.065679 8.563145 10.612020 2.595417 7.902019 31 C 6.467326 9.690468 11.755210 1.159536 9.222255 32 H 3.326909 4.964710 5.975088 10.935297 2.142043 33 H 2.936150 2.715475 4.201366 9.316515 2.161850 34 H 3.957967 3.303872 3.918313 10.946895 2.197093 35 H 2.795669 5.325177 7.103171 9.321138 2.823326 36 H 4.062467 5.509090 6.830682 11.069839 2.769248 37 H 3.273267 6.411140 7.882488 10.185911 3.500097 38 H 3.756142 2.001381 4.092842 9.610873 1.934248 39 H 5.236994 3.572333 4.858603 11.445102 2.706873 40 H 7.574278 5.905862 5.351407 15.008539 4.727035 41 H 7.550157 5.245228 5.600157 13.917835 4.710083 42 H 6.351550 3.227485 2.150391 12.850309 3.920024 43 H 3.354874 7.336262 8.706450 7.738172 5.801569 44 H 7.157094 2.100975 2.148626 11.960615 4.924213 45 H 4.091570 8.405170 10.096560 5.634336 7.117402 46 H 2.458067 5.626256 7.795080 5.655193 4.718233 47 H 5.835740 9.765818 11.626167 3.488178 8.885228 48 H 4.848434 7.527431 9.715770 3.493030 7.128409 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525242 2.529468 0.000000 14 C 1.532026 3.908092 3.082941 0.000000 15 C 1.506900 2.890346 3.866466 2.493472 0.000000 16 C 3.174091 3.085127 1.393272 3.863945 4.489795 17 C 3.555964 3.645974 1.394717 3.616398 4.904886 18 C 3.670941 4.385931 5.882257 4.290351 2.217115 19 C 4.451207 4.387506 2.448527 4.884610 5.827831 20 C 4.733980 4.805455 2.437880 4.682211 6.159812 21 C 4.826379 2.529661 3.451419 6.031442 5.402811 22 C 3.915480 4.530416 6.172726 4.771735 2.436427 23 C 5.072801 5.079142 2.793636 5.204058 6.524031 24 C 4.935869 5.490849 7.009852 5.344602 3.583562 25 C 5.611926 3.472435 4.080330 6.529028 6.167999 26 C 6.158718 6.669417 8.315885 6.586329 4.723247 27 C 5.211498 5.672446 6.991382 5.420235 4.117481 28 C 7.349479 7.778476 9.410133 7.667386 5.971332 29 C 6.572351 6.939355 8.257695 6.687202 5.502446 30 C 7.529362 7.897847 9.386768 7.713461 6.299076 31 C 8.909714 9.219984 10.687366 9.026557 7.716496 32 H 1.094018 2.828865 2.627415 2.153141 2.111452 33 H 2.842760 1.091827 3.461256 4.173566 2.617406 34 H 2.742323 1.089221 2.867181 4.223693 3.050071 35 H 2.163913 4.176496 3.550974 1.090368 2.747175 36 H 2.171226 4.247182 2.714188 1.092635 3.446217 37 H 2.164487 4.705740 4.023702 1.092572 2.727005 38 H 3.221837 2.417872 2.722728 3.769855 3.749313 39 H 3.734442 3.886452 2.127910 3.601476 4.925736 40 H 5.168282 5.065819 3.424042 5.673244 6.472388 41 H 5.612478 5.716063 3.422344 5.377203 7.015086 42 H 4.980526 2.865937 3.743271 6.268882 5.552625 43 H 4.951116 5.401020 7.171634 5.816151 3.496374 44 H 6.468723 4.455439 4.879426 7.253232 7.020767 45 H 6.341743 6.891235 8.599822 6.866368 4.849568 46 H 4.559774 5.025133 6.126388 4.693571 3.710011 47 H 8.288352 8.705777 10.403382 8.627845 6.867910 48 H 7.036808 7.339192 8.491992 7.036323 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621682 6.789946 0.000000 19 C 1.383619 2.782380 7.983388 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487641 4.161095 6.813675 4.212241 4.793760 22 C 6.644303 7.271888 1.367388 7.998514 8.540138 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888417 7.760681 1.475648 9.242649 9.133608 25 C 4.662742 4.193650 7.295953 5.277367 4.855279 26 C 9.112945 9.125329 2.510953 10.478896 10.492749 27 C 8.055401 7.514507 2.481610 9.363031 8.893301 28 C 10.298847 10.110879 3.780989 11.657796 11.491551 29 C 9.372031 8.678051 3.761301 10.661657 10.045539 30 C 10.417459 9.913671 4.270407 11.743414 11.291780 31 C 11.764007 11.132008 5.706261 13.075035 12.499815 32 H 2.754738 3.832058 4.311445 3.978484 4.800765 33 H 4.136268 4.474361 3.591140 5.461129 5.727013 34 H 2.925696 4.169650 4.659766 4.208702 5.169068 35 H 4.587834 3.832132 4.098120 5.611695 4.994820 36 H 3.412838 2.987125 5.353034 4.197501 3.843647 37 H 4.583976 4.616385 4.323916 5.549629 5.573304 38 H 4.000699 2.892923 4.896581 5.052345 4.206141 39 H 3.348493 1.083080 6.577580 3.865397 2.147660 40 H 2.151835 3.864704 8.638622 1.082374 3.408568 41 H 3.837791 2.163607 8.896311 3.398124 1.083080 42 H 3.383794 4.640763 7.060563 4.035247 5.154124 43 H 7.560137 8.308708 2.211072 8.903825 9.563797 44 H 5.548168 4.734372 8.026687 6.045181 5.287503 45 H 9.254163 9.528921 2.741253 10.620362 10.868868 46 H 7.274293 6.540508 2.666888 8.539902 7.911086 47 H 11.240556 11.147392 4.656993 12.607107 12.525800 48 H 9.695871 8.747335 4.628862 10.931729 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862486 0.000000 23 C 4.793695 8.833706 0.000000 24 C 7.811151 2.540008 9.774897 0.000000 25 C 2.087925 7.700454 5.339134 7.992437 0.000000 26 C 8.931658 3.037012 11.082744 1.399785 9.188687 27 C 7.878799 3.763278 9.707787 1.399728 7.698361 28 C 9.957185 4.417220 12.178447 2.421144 10.001311 29 C 9.021393 4.947069 10.936431 2.420534 8.646628 30 C 9.999442 5.212815 12.114630 2.794989 9.757103 31 C 11.228760 6.624936 13.385370 4.230869 10.833736 32 H 4.830908 4.224759 4.834282 5.692923 5.969450 33 H 3.244515 3.825827 6.113911 4.578349 3.881779 34 H 2.647960 4.482008 5.158031 5.913679 4.134851 35 H 6.334698 4.872564 5.753869 4.900578 6.506177 36 H 6.022764 5.793867 4.352265 6.403386 6.492618 37 H 6.910353 4.664238 5.962945 5.391229 7.550668 38 H 3.711060 5.643503 5.102311 5.563290 3.195956 39 H 4.619178 7.250472 3.371472 7.377853 4.220321 40 H 4.692910 8.503450 2.160548 9.962299 5.997891 41 H 5.606945 9.411280 2.142773 9.805373 5.342038 42 H 1.080417 6.904650 4.870562 8.178505 3.147410 43 H 7.598905 1.079762 9.802709 2.944436 8.502096 44 H 3.131663 8.541796 5.902471 8.587343 1.080221 45 H 9.148716 2.750421 11.338870 2.161119 9.630510 46 H 7.193425 4.020110 8.789914 2.144556 6.896602 47 H 10.856423 5.083088 13.175903 3.404638 10.961675 48 H 9.290682 5.885381 11.076357 3.404058 8.677703 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138673 8.075137 7.516940 8.387214 33 H 5.718853 4.781666 6.787693 6.016399 6.916922 34 H 6.978570 6.316699 8.182706 7.624189 8.468790 35 H 6.199232 4.730662 7.145887 5.910387 7.024109 36 H 7.666259 6.397431 8.729713 7.633919 8.718043 37 H 6.498548 5.637260 7.608811 6.883683 7.779359 38 H 6.920251 5.145004 7.755555 6.216035 7.451768 39 H 8.770524 6.954163 9.648414 8.025156 9.319319 40 H 11.140750 10.190201 12.368399 11.516025 12.542549 41 H 11.187062 9.438285 12.113416 10.512173 11.808695 42 H 9.231405 8.412758 10.340127 9.613979 10.515529 43 H 2.935190 4.300479 4.264964 5.302322 5.289530 44 H 9.786326 8.143376 10.491136 8.971800 10.120277 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229729 3.324487 0.000000 34 H 9.832253 2.600319 1.779572 0.000000 35 H 8.272764 3.058828 4.255710 4.717508 0.000000 36 H 10.003930 2.497827 4.736500 4.539455 1.776682 37 H 9.097650 2.479697 4.891963 4.857301 1.774825 38 H 8.616272 4.034446 2.553437 3.474541 3.463101 39 H 10.468852 4.281077 4.507415 4.623635 3.497874 40 H 13.900818 4.514713 6.141011 4.682633 6.493152 41 H 12.953338 5.773586 6.576039 6.170916 5.545597 42 H 11.793722 4.750614 3.640976 2.545057 6.731806 43 H 6.630674 5.161702 4.657627 5.256086 5.930982 44 H 11.100983 6.907149 4.770754 5.186336 7.115294 45 H 4.585070 6.837370 5.980125 7.034204 6.637955 46 H 4.601957 5.569608 4.236544 5.782476 3.917384 47 H 2.672986 8.953390 7.704721 9.042209 8.149794 48 H 2.675109 8.045874 6.467006 8.129000 6.150905 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967227 4.805643 0.000000 39 H 3.106210 4.656198 2.418285 0.000000 40 H 5.015895 6.213967 6.027262 4.947688 0.000000 41 H 4.496412 6.265196 4.757442 2.498574 4.295687 42 H 6.249185 7.040884 4.525791 5.268838 4.283307 43 H 6.834169 5.632805 6.630857 8.308567 9.340936 44 H 7.179347 8.307597 3.721483 4.599612 6.795835 45 H 7.954347 6.669021 7.476435 9.284424 11.194579 46 H 5.593543 5.068769 4.187106 5.924878 9.419201 47 H 9.702692 8.500508 8.802309 10.710316 13.280687 48 H 7.897270 7.324967 6.270164 7.989291 11.843323 41 42 43 44 45 41 H 0.000000 42 H 6.057107 0.000000 43 H 10.454123 7.573246 0.000000 44 H 5.576978 4.162660 9.346164 0.000000 45 H 11.632320 9.326071 2.300789 10.309528 0.000000 46 H 8.412652 7.795561 4.762606 7.313018 4.292191 47 H 13.167656 11.193197 4.724825 11.460921 2.458078 48 H 10.446759 9.977135 6.318509 8.879733 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832804 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0788112682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0366277081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2406 773. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 -0.000001330 -0.000000876 2 9 0.000000026 -0.000000987 -0.000000409 3 9 0.000000023 0.000000719 -0.000000371 4 8 0.000000155 0.000000729 0.000000281 5 7 -0.000000125 -0.000000660 0.000000919 6 7 -0.000000092 -0.000000072 -0.000000463 7 7 -0.000000235 0.000000002 0.000001392 8 7 0.000000029 -0.000000373 0.000002038 9 7 -0.000000018 0.000000830 0.000000476 10 6 -0.000000005 0.000000182 -0.000000086 11 6 -0.000000035 -0.000000209 -0.000000825 12 6 0.000000132 -0.000000528 0.000000633 13 6 0.000000021 0.000000374 -0.000000115 14 6 0.000000039 0.000000537 -0.000001326 15 6 0.000000037 -0.000000708 -0.000000759 16 6 -0.000000031 -0.000000201 -0.000000295 17 6 0.000000005 0.000000843 -0.000000074 18 6 0.000000050 -0.000000601 -0.000000501 19 6 0.000000049 -0.000000162 -0.000000392 20 6 -0.000000039 0.000001102 -0.000000108 21 6 0.000000180 -0.000000441 0.000001698 22 6 0.000000072 -0.000001336 -0.000000704 23 6 -0.000000047 0.000000558 -0.000000340 24 6 -0.000000000 -0.000000318 -0.000000291 25 6 0.000000024 0.000000341 0.000002175 26 6 0.000000005 -0.000000530 -0.000000344 27 6 -0.000000001 0.000000342 -0.000000066 28 6 -0.000000014 -0.000000383 -0.000000140 29 6 -0.000000015 0.000000694 0.000000192 30 6 0.000000002 0.000000311 0.000000061 31 6 0.000000004 0.000000733 0.000000345 32 1 -0.000000064 -0.000000626 -0.000001082 33 1 -0.000000012 -0.000000518 0.000000709 34 1 0.000000008 -0.000001154 0.000000274 35 1 -0.000000093 0.000000948 -0.000001158 36 1 -0.000000031 0.000000638 -0.000001339 37 1 0.000000088 0.000000341 -0.000001883 38 1 -0.000000135 0.000000710 0.000000605 39 1 -0.000000036 0.000001409 0.000000099 40 1 0.000000009 -0.000000567 -0.000000541 41 1 -0.000000032 0.000001672 -0.000000042 42 1 0.000000034 -0.000001233 0.000001248 43 1 0.000000049 -0.000001793 -0.000000699 44 1 -0.000000030 0.000000603 0.000002484 45 1 0.000000031 -0.000001175 -0.000000608 46 1 -0.000000013 0.000000712 0.000000056 47 1 0.000000015 -0.000000659 -0.000000254 48 1 -0.000000028 0.000001236 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002484 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000075 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 5.37D-11 DEPred=-1.98D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00258 0.00363 0.00484 0.00514 0.00599 Eigenvalues --- 0.00793 0.01111 0.01247 0.01532 0.01735 Eigenvalues --- 0.01769 0.01845 0.01969 0.01999 0.02105 Eigenvalues --- 0.02150 0.02166 0.02179 0.02184 0.02200 Eigenvalues --- 0.02214 0.02228 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02293 0.02369 0.02455 0.02497 Eigenvalues --- 0.02528 0.03021 0.03399 0.03901 0.04824 Eigenvalues --- 0.04988 0.05189 0.05427 0.05604 0.05686 Eigenvalues --- 0.05778 0.06179 0.06495 0.07041 0.08017 Eigenvalues --- 0.08286 0.08382 0.09242 0.09632 0.12313 Eigenvalues --- 0.13492 0.14280 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16040 0.16122 0.16515 0.16928 Eigenvalues --- 0.17613 0.19258 0.20998 0.21689 0.21926 Eigenvalues --- 0.22477 0.22797 0.22856 0.23556 0.23817 Eigenvalues --- 0.24239 0.24277 0.24551 0.24887 0.25290 Eigenvalues --- 0.25647 0.25900 0.26503 0.27026 0.27204 Eigenvalues --- 0.28353 0.29173 0.29830 0.31399 0.31445 Eigenvalues --- 0.32478 0.33143 0.34010 0.34096 0.34430 Eigenvalues --- 0.34569 0.34643 0.34833 0.34858 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35642 0.35653 Eigenvalues --- 0.35767 0.35922 0.36133 0.36355 0.36767 Eigenvalues --- 0.37465 0.38965 0.41791 0.42502 0.42811 Eigenvalues --- 0.43032 0.43986 0.44260 0.45978 0.46300 Eigenvalues --- 0.46809 0.47175 0.47536 0.47859 0.48379 Eigenvalues --- 0.48892 0.49555 0.49823 0.50789 0.51673 Eigenvalues --- 0.53007 0.53589 0.55232 0.56340 0.61194 Eigenvalues --- 0.63805 0.67213 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.93501093D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57858533D-03 Quartic linear search produced a step of -0.80462. 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 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05833 0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 -0.00000 0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09643 A4 1.90991 -0.00000 0.00000 -0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 -0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 -0.00000 0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 -0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 -0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 0.00000 -0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 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1.92168 A58 2.11217 0.00000 -0.00000 0.00000 -0.00000 2.11217 A59 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 0.00000 2.12325 A64 2.08217 0.00000 -0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 0.00000 -0.00000 2.07777 A66 2.00485 0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 0.00000 0.00000 2.12321 A68 2.15511 -0.00000 -0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 -0.00000 0.00000 2.10063 A71 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 0.00000 2.10593 A73 2.07494 0.00000 -0.00000 0.00000 -0.00000 2.07494 A74 2.10231 0.00000 -0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 A76 2.10111 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 -0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000028 0.000004 NO Predicted change in Energy=-6.532609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719687 2.594767 2 9 0 -3.548508 -0.954844 1.778521 3 9 0 -6.994527 -0.945087 -1.383013 4 8 0 -0.814691 0.222603 -1.278021 5 7 0 -2.097965 2.014387 0.698591 6 7 0 1.549815 -1.063087 0.252813 7 7 0 -1.832713 2.723073 -0.422906 8 7 0 -3.638146 3.568448 0.633427 9 7 0 8.612164 1.019655 -1.665189 10 6 0 -1.509664 -0.228779 -0.144025 11 6 0 -0.881541 -1.592043 0.276923 12 6 0 -1.347342 0.810987 0.992399 13 6 0 -2.997373 -0.431834 -0.467398 14 6 0 -0.813222 -2.562890 -0.906247 15 6 0 0.483073 -1.423726 0.893563 16 6 0 -3.942580 -0.781206 0.494750 17 6 0 -3.470302 -0.266417 -1.769015 18 6 0 2.649743 -0.992349 1.080793 19 6 0 -5.287165 -0.959101 0.221171 20 6 0 -4.810813 -0.435684 -2.096716 21 6 0 -3.181660 2.524965 1.303436 22 6 0 2.404305 -1.311068 2.387670 23 6 0 -5.698473 -0.778916 -1.090288 24 6 0 3.943162 -0.575762 0.505414 25 6 0 -2.782883 3.642507 -0.414559 26 6 0 5.141583 -0.713956 1.215406 27 6 0 3.975172 -0.026264 -0.781546 28 6 0 6.343824 -0.303482 0.662333 29 6 0 5.172813 0.385601 -1.344648 30 6 0 6.363295 0.250364 -0.622610 31 6 0 7.607166 0.675799 -1.200143 32 1 0 -1.539508 -2.010871 1.044085 33 1 0 -0.290333 1.069787 1.080946 34 1 0 -1.705024 0.422718 1.945138 35 1 0 -0.146069 -2.170463 -1.674239 36 1 0 -1.805643 -2.709201 -1.339312 37 1 0 -0.434451 -3.531927 -0.572760 38 1 0 -0.993036 1.173795 -1.371702 39 1 0 -2.753560 -0.004779 -2.537707 40 1 0 -5.985370 -1.226431 1.003844 41 1 0 -5.166825 -0.304942 -3.111222 42 1 0 -3.589782 2.111642 2.214426 43 1 0 3.087505 -1.316018 3.223792 44 1 0 -2.853519 4.391701 -1.189540 45 1 0 5.144373 -1.157869 2.205026 46 1 0 3.046712 0.073292 -1.331492 47 1 0 7.268797 -0.414876 1.216630 48 1 0 5.191325 0.813051 -2.340794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606249 4.266449 6.290063 0.000000 5 N 5.064247 3.476587 6.088339 2.960452 0.000000 6 N 2.560556 5.322819 8.700324 3.096343 4.793315 7 N 5.959199 4.617067 6.404805 2.831950 1.352904 8 N 7.145787 4.666845 5.975225 4.777050 2.188951 9 N 9.352722 12.792174 15.732407 9.468410 11.012893 10 C 3.850638 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126264 6.367302 2.390661 3.829338 12 C 3.656289 2.929382 6.373153 2.405144 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855252 14 C 3.925564 4.156390 6.407271 2.810194 5.017722 15 C 1.747183 4.154112 7.831117 3.018339 4.303533 16 C 5.225516 1.354072 3.587092 3.732832 3.355517 17 C 6.241870 3.614563 3.609674 2.744537 3.629664 18 C 2.536185 6.237511 9.954121 4.363762 5.632697 19 C 6.530944 2.334156 2.342795 4.862820 4.386405 20 C 7.387507 4.108576 2.353183 4.131899 4.601753 21 C 5.927754 3.531197 5.813452 4.191340 1.341984 22 C 1.717087 5.994493 10.133609 5.113842 5.846544 23 C 7.486017 3.589340 1.339051 4.988948 4.895537 24 C 3.984184 7.608523 11.105657 5.143462 6.575820 25 C 7.091303 5.150865 6.302528 4.039193 2.087819 26 C 4.712209 8.711648 12.413314 6.524686 7.753839 27 C 4.967134 8.001373 11.024532 4.821952 6.575566 28 C 6.085795 9.976391 13.509504 7.435461 8.754293 29 C 6.286280 9.360150 12.239949 5.990093 7.726059 30 C 6.763713 10.269459 13.432748 7.207900 8.743585 31 C 8.195602 11.661068 14.692520 8.434402 9.979308 32 H 2.780064 2.385512 6.064976 3.302415 4.078473 33 H 3.339757 3.898903 7.421390 2.560742 2.075090 34 H 3.322105 2.307351 6.397368 3.349850 2.059537 35 H 4.385154 4.997586 6.963313 2.516110 5.191646 36 H 4.794230 3.979476 5.480742 3.095354 5.152746 37 H 3.836545 4.676241 7.098088 3.839072 5.928340 38 H 5.209740 4.580988 6.364565 0.972290 2.492705 39 H 6.446263 4.490478 4.494808 2.323300 3.870460 40 H 6.937738 2.571416 2.606653 5.834597 5.070305 41 H 8.340395 5.191427 2.595570 4.751842 5.414043 42 H 5.801097 3.097589 5.820434 4.844252 2.129021 43 H 2.454607 6.801170 11.090879 6.153114 6.660131 44 H 8.040614 6.154506 6.757713 4.641770 3.128502 45 H 4.447790 8.705705 12.659865 7.039018 8.048852 46 H 4.889547 7.363842 10.092880 3.864659 5.861467 47 H 6.789964 10.845339 14.507987 8.483658 9.690507 48 H 7.106668 9.822367 12.349226 6.127834 7.988419 6 7 8 9 10 6 N 0.000000 7 N 5.121825 0.000000 8 N 6.964978 2.256122 0.000000 9 N 7.608765 10.655531 12.722030 0.000000 10 C 3.195929 2.982543 4.421967 10.311349 0.000000 11 C 2.488347 4.473780 5.861452 10.036095 1.558918 12 C 3.528832 2.427910 3.602809 10.310095 1.548845 13 C 4.646945 3.363310 4.198174 11.761074 1.535929 14 C 3.029320 5.405033 6.924167 10.111801 2.552272 15 C 1.295592 4.928681 6.478728 8.865632 2.544699 16 C 5.504943 4.192088 4.362499 12.865847 2.575323 17 C 5.470288 3.664800 4.528365 12.151162 2.546785 18 C 1.378549 6.013142 7.780653 6.865787 4.402714 19 C 6.837844 5.089841 4.836105 14.165633 3.864744 20 C 6.809663 4.652791 4.986171 13.508535 3.841014 21 C 6.030322 2.199810 1.321419 12.254508 3.531829 22 C 2.312847 6.490451 7.962302 7.771450 4.785393 23 C 7.377150 5.258652 5.110353 14.434669 4.329455 24 C 2.455485 6.716012 8.641012 5.390403 5.502317 25 C 6.431195 1.322215 1.354708 11.759699 4.084253 26 C 3.734873 7.945945 9.785771 4.831994 6.806067 27 C 2.833242 6.435760 8.537372 4.834921 5.525475 28 C 4.871061 8.785985 10.706652 3.509047 7.895130 29 C 4.216241 7.442497 9.574773 3.511966 6.817217 30 C 5.065679 8.563218 10.612074 2.595417 7.902032 31 C 6.467326 9.690549 11.755273 1.159536 9.222269 32 H 3.326909 4.964701 5.975091 10.935296 2.142043 33 H 2.936171 2.715485 4.201360 9.316556 2.161850 34 H 3.957974 3.303872 3.918311 10.946924 2.197093 35 H 2.795681 5.325157 7.103169 9.321136 2.823311 36 H 4.062469 5.509096 6.830713 11.069835 2.769262 37 H 3.273233 6.411132 7.882504 10.185850 3.500098 38 H 3.756166 2.001383 4.092861 9.610918 1.934246 39 H 5.236989 3.572327 4.858655 11.445105 2.706873 40 H 7.574282 5.905824 5.351405 15.008552 4.727034 41 H 7.550151 5.245210 5.600214 13.917834 4.710083 42 H 6.351558 3.227485 2.150391 12.850343 3.920045 43 H 3.354874 7.336293 8.706456 7.738175 5.801573 44 H 7.157126 2.100975 2.148626 11.960720 4.924214 45 H 4.091573 8.405204 10.096565 5.634337 7.117406 46 H 2.458064 5.626335 7.795148 5.655193 4.718250 47 H 5.835741 9.765873 11.626194 3.488179 8.885235 48 H 4.848432 7.527522 9.715851 3.493030 7.128427 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506901 2.890351 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863945 4.489799 17 C 3.555957 3.645980 1.394717 3.616384 4.904882 18 C 3.670942 4.385946 5.882261 4.290345 2.217115 19 C 4.451207 4.387506 2.448527 4.884606 5.827833 20 C 4.733973 4.805460 2.437880 4.682195 6.159807 21 C 4.826388 2.529662 3.451446 6.031456 5.402816 22 C 3.915481 4.530425 6.172729 4.771733 2.436427 23 C 5.072797 5.079145 2.793636 5.204047 6.524029 24 C 4.935869 5.490870 7.009858 5.344592 3.583562 25 C 5.611929 3.472436 4.080325 6.529033 6.168011 26 C 6.158719 6.669432 8.315890 6.586325 4.723248 27 C 5.211496 5.672480 6.991392 5.420217 4.117481 28 C 7.349479 7.778497 9.410139 7.667378 5.971333 29 C 6.572349 6.939391 8.257705 6.687182 5.502445 30 C 7.529361 7.897877 9.386777 7.713446 6.299076 31 C 8.909713 9.220018 10.687376 9.026540 7.716496 32 H 1.094018 2.828865 2.627414 2.153140 2.111453 33 H 2.842766 1.091827 3.461257 4.173571 2.617418 34 H 2.742321 1.089220 2.867185 4.223691 3.050071 35 H 2.163913 4.176488 3.550947 1.090368 2.747188 36 H 2.171226 4.247192 2.714195 1.092635 3.446216 37 H 2.164486 4.705740 4.023710 1.092572 2.726988 38 H 3.221840 2.417879 2.722715 3.769854 3.749325 39 H 3.734434 3.886460 2.127910 3.601458 4.925730 40 H 5.168283 5.065818 3.424042 5.673243 6.472391 41 H 5.612470 5.716070 3.422344 5.377184 7.015079 42 H 4.980539 2.865937 3.743314 6.268902 5.552626 43 H 4.951116 5.401030 7.171638 5.816149 3.496374 44 H 6.468725 4.455440 4.879414 7.253234 7.020781 45 H 6.341745 6.891242 8.599825 6.866371 4.849570 46 H 4.559771 5.025173 6.126399 4.693547 3.710010 47 H 8.288353 8.705795 10.403388 8.627839 6.867911 48 H 7.036805 7.339233 8.492004 7.036299 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621688 6.789944 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487655 4.161140 6.813687 4.212263 4.793810 22 C 6.644310 7.271887 1.367388 7.998519 8.540137 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888425 7.760682 1.475648 9.242656 9.133607 25 C 4.662722 4.193660 7.295985 5.277345 4.855285 26 C 9.112952 9.125329 2.510954 10.478902 10.492748 27 C 8.055413 7.514510 2.481610 9.363040 8.893303 28 C 10.298855 10.110881 3.780989 11.657803 11.491552 29 C 9.372044 8.678056 3.761301 10.661667 10.045541 30 C 10.417470 9.913675 4.270408 11.743423 11.291782 31 C 11.764020 11.132012 5.706262 13.075045 12.499817 32 H 2.754741 3.832052 4.311446 3.978484 4.800758 33 H 4.136268 4.474363 3.591163 5.461129 5.727016 34 H 2.925699 4.169658 4.659775 4.208707 5.169077 35 H 4.587814 3.832088 4.098136 5.611670 4.994775 36 H 3.412836 2.987127 5.353032 4.197494 3.843642 37 H 4.583995 4.616381 4.323881 5.549648 5.573303 38 H 4.000686 2.892908 4.896606 5.052329 4.206125 39 H 3.348493 1.083079 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638628 1.082374 3.408568 41 H 3.837791 2.163606 8.896306 3.398124 1.083080 42 H 3.383832 4.640824 7.060564 4.035299 5.154195 43 H 7.560144 8.308708 2.211073 8.903831 9.563797 44 H 5.548140 4.734372 8.026725 6.045148 5.287496 45 H 9.254168 9.528920 2.741254 10.620366 10.868866 46 H 7.274306 6.540512 2.666888 8.539912 7.911088 47 H 11.240564 11.147393 4.656993 12.607113 12.525800 48 H 9.695886 8.747341 4.628862 10.931740 10.082742 21 22 23 24 25 21 C 0.000000 22 C 6.862486 0.000000 23 C 4.793735 8.833708 0.000000 24 C 7.811174 2.540008 9.774900 0.000000 25 C 2.087925 7.700475 5.339124 7.992485 0.000000 26 C 8.931670 3.037011 11.082746 1.399785 9.188728 27 C 7.878843 3.763280 9.707791 1.399728 7.698433 28 C 9.957207 4.417219 12.178450 2.421144 10.001365 29 C 9.021443 4.947071 10.936436 2.420534 8.646710 30 C 9.999481 5.212816 12.114635 2.794989 9.757176 31 C 11.228806 6.624938 13.385376 4.230869 10.833818 32 H 4.830914 4.224761 4.834278 5.692924 5.969447 33 H 3.244505 3.825843 6.113913 4.578379 3.881781 34 H 2.647957 4.482012 5.158039 5.913694 4.134851 35 H 6.334698 4.872584 5.753832 4.900589 6.506166 36 H 6.022793 5.793862 4.352257 6.403385 6.492639 37 H 6.910370 4.664214 5.962955 5.391184 7.550673 38 H 3.711078 5.643523 5.102295 5.563323 3.195968 39 H 4.619227 7.250469 3.371472 7.377852 4.220345 40 H 4.692922 8.503457 2.160548 9.962307 5.997861 41 H 5.607001 9.411276 2.142773 9.805370 5.342052 42 H 1.080417 6.904639 4.870630 8.178515 3.147410 43 H 7.598904 1.079762 9.802712 2.944437 8.502118 44 H 3.131663 8.541823 5.902448 8.587400 1.080221 45 H 9.148713 2.750418 11.338871 2.161119 9.630536 46 H 7.193480 4.020113 8.789919 2.144556 6.896683 47 H 10.856438 5.083087 13.175905 3.404638 10.961724 48 H 9.290745 5.885383 11.076363 3.404059 8.677799 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807960 6.138672 8.075138 7.516939 8.387214 33 H 5.718875 4.781709 6.787720 6.016442 6.916959 34 H 6.978579 6.316726 8.182720 7.624218 8.468813 35 H 6.199252 4.730658 7.145901 5.910381 7.024112 36 H 7.666260 6.397428 8.729713 7.633916 8.718041 37 H 6.498511 5.637202 7.608766 6.883621 7.779303 38 H 6.920280 5.145048 7.755589 6.216081 7.451809 39 H 8.770523 6.954164 9.648413 8.025158 9.319320 40 H 11.140757 10.190212 12.368407 11.516036 12.542559 41 H 11.187059 9.438282 12.113413 10.512171 11.808693 42 H 9.231402 8.412789 10.340133 9.614015 10.515553 43 H 2.935189 4.300483 4.264964 5.302326 5.289533 44 H 9.786377 8.143458 10.491201 8.971895 10.120363 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229768 3.324492 0.000000 34 H 9.832280 2.600316 1.779572 0.000000 35 H 8.272765 3.058828 4.255711 4.717501 0.000000 36 H 10.003927 2.497814 4.736514 4.539455 1.776682 37 H 9.097591 2.479708 4.891961 4.857302 1.774825 38 H 8.616316 4.034447 2.553447 3.474547 3.463083 39 H 10.468854 4.281070 4.507419 4.623644 3.497824 40 H 13.900830 4.514715 6.141010 4.682637 6.493131 41 H 12.953337 5.773578 6.576042 6.170927 5.545546 42 H 11.793751 4.750624 3.640962 2.545053 6.731812 43 H 6.630677 5.161704 4.657643 5.256091 5.931002 44 H 11.101080 6.907144 4.770760 5.186336 7.115281 45 H 4.585070 6.837372 5.980137 7.034205 6.637983 46 H 4.601957 5.569606 4.236594 5.782508 3.917367 47 H 2.672987 8.953391 7.704744 9.042220 8.149813 48 H 2.675109 8.045873 6.467055 8.129035 6.150889 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967246 4.805637 0.000000 39 H 3.106219 4.656185 2.418274 0.000000 40 H 5.015885 6.213992 6.027247 4.947688 0.000000 41 H 4.496407 6.265189 4.757427 2.498573 4.295687 42 H 6.249219 7.040908 4.525811 5.268897 4.283350 43 H 6.834162 5.632781 6.630878 8.308565 9.340945 44 H 7.179366 8.307599 3.721492 4.599629 6.795795 45 H 7.954350 6.668997 7.476458 9.284421 11.194584 46 H 5.593538 5.068705 4.187157 5.924879 9.419213 47 H 9.702692 8.500468 8.802342 10.710316 13.280694 48 H 7.897265 7.324899 6.270215 7.989294 11.843336 41 42 43 44 45 41 H 0.000000 42 H 6.057184 0.000000 43 H 10.454121 7.573231 0.000000 44 H 5.576979 4.162660 9.346193 0.000000 45 H 11.632317 9.326052 2.300783 10.309563 0.000000 46 H 8.412650 7.795605 4.762611 7.313107 4.292191 47 H 13.167653 11.193195 4.724824 11.460983 2.458078 48 H 10.446758 9.977185 6.318514 8.879845 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0773515783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0351680758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.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 -0.000001 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2630 200. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000016 -0.000001501 -0.000000859 2 9 0.000000025 -0.000000989 -0.000000468 3 9 -0.000000008 0.000000741 -0.000000382 4 8 -0.000000185 0.000000711 0.000000098 5 7 -0.000000027 -0.000000319 0.000001340 6 7 -0.000000059 -0.000000126 -0.000000480 7 7 0.000000216 0.000000334 0.000001543 8 7 0.000000043 -0.000000452 0.000002160 9 7 -0.000000052 0.000000924 0.000000523 10 6 0.000000035 0.000000052 -0.000000043 11 6 0.000000030 -0.000000100 -0.000000679 12 6 -0.000000030 -0.000000669 0.000000441 13 6 0.000000033 0.000000192 -0.000000056 14 6 -0.000000029 0.000000443 -0.000001383 15 6 0.000000082 -0.000000375 -0.000000792 16 6 0.000000016 -0.000000284 -0.000000287 17 6 -0.000000024 0.000000973 -0.000000065 18 6 -0.000000016 -0.000000687 -0.000000647 19 6 -0.000000005 -0.000000150 -0.000000425 20 6 -0.000000049 0.000001157 -0.000000139 21 6 -0.000000167 -0.000000789 0.000001370 22 6 -0.000000027 -0.000001257 -0.000000649 23 6 -0.000000024 0.000000552 -0.000000228 24 6 0.000000070 -0.000000285 -0.000000306 25 6 -0.000000058 0.000000142 0.000002044 26 6 0.000000042 -0.000000689 -0.000000452 27 6 -0.000000006 0.000000462 0.000000040 28 6 -0.000000005 -0.000000385 -0.000000222 29 6 -0.000000011 0.000000739 0.000000180 30 6 -0.000000070 0.000000285 0.000000189 31 6 0.000000058 0.000000670 0.000000293 32 1 0.000000080 -0.000000543 -0.000001022 33 1 0.000000014 -0.000000642 0.000000612 34 1 0.000000020 -0.000001047 0.000000333 35 1 0.000000008 0.000000871 -0.000001102 36 1 -0.000000019 0.000000736 -0.000001448 37 1 -0.000000046 0.000000261 -0.000001857 38 1 0.000000059 0.000000738 0.000000751 39 1 0.000000016 0.000001379 0.000000060 40 1 0.000000027 -0.000000566 -0.000000556 41 1 -0.000000041 0.000001685 -0.000000054 42 1 0.000000053 -0.000001214 0.000001229 43 1 0.000000052 -0.000001755 -0.000000677 44 1 -0.000000006 0.000000635 0.000002483 45 1 0.000000034 -0.000001222 -0.000000652 46 1 -0.000000036 0.000000732 0.000000062 47 1 0.000000021 -0.000000660 -0.000000274 48 1 -0.000000020 0.000001294 0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002483 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000042 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -3.27D-11 DEPred=-6.53D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00258 0.00363 0.00484 0.00514 0.00599 Eigenvalues --- 0.00793 0.01111 0.01247 0.01532 0.01735 Eigenvalues --- 0.01769 0.01845 0.01969 0.01999 0.02105 Eigenvalues --- 0.02150 0.02166 0.02179 0.02184 0.02200 Eigenvalues --- 0.02214 0.02228 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02293 0.02369 0.02455 0.02497 Eigenvalues --- 0.02528 0.03021 0.03399 0.03901 0.04824 Eigenvalues --- 0.04988 0.05189 0.05427 0.05604 0.05686 Eigenvalues --- 0.05778 0.06179 0.06495 0.07041 0.08017 Eigenvalues --- 0.08286 0.08382 0.09242 0.09632 0.12313 Eigenvalues --- 0.13492 0.14280 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16040 0.16122 0.16515 0.16928 Eigenvalues --- 0.17613 0.19258 0.20998 0.21689 0.21926 Eigenvalues --- 0.22477 0.22797 0.22856 0.23556 0.23817 Eigenvalues --- 0.24239 0.24277 0.24551 0.24887 0.25290 Eigenvalues --- 0.25647 0.25900 0.26503 0.27026 0.27204 Eigenvalues --- 0.28353 0.29173 0.29830 0.31399 0.31445 Eigenvalues --- 0.32478 0.33143 0.34010 0.34096 0.34430 Eigenvalues --- 0.34569 0.34643 0.34833 0.34858 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35642 0.35653 Eigenvalues --- 0.35767 0.35922 0.36133 0.36355 0.36767 Eigenvalues --- 0.37465 0.38965 0.41791 0.42502 0.42811 Eigenvalues --- 0.43032 0.43986 0.44260 0.45978 0.46300 Eigenvalues --- 0.46809 0.47175 0.47536 0.47859 0.48379 Eigenvalues --- 0.48892 0.49555 0.49823 0.50789 0.51673 Eigenvalues --- 0.53007 0.53589 0.55232 0.56340 0.61194 Eigenvalues --- 0.63805 0.67213 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.10777810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57858555D-03 Quartic linear search produced a step of -0.28220. Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 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1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09643 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 0.00000 -0.00000 0.00000 -0.00000 2.26943 A6 1.95432 0.00000 -0.00000 0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 0.00000 -0.00000 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-0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.068909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719687 2.594768 2 9 0 -3.548507 -0.954847 1.778522 3 9 0 -6.994528 -0.945083 -1.383010 4 8 0 -0.814692 0.222599 -1.278022 5 7 0 -2.097961 2.014386 0.698590 6 7 0 1.549814 -1.063088 0.252813 7 7 0 -1.832700 2.723074 -0.422904 8 7 0 -3.638143 3.568444 0.633415 9 7 0 8.612160 1.019664 -1.665188 10 6 0 -1.509664 -0.228781 -0.144025 11 6 0 -0.881542 -1.592045 0.276924 12 6 0 -1.347340 0.810984 0.992399 13 6 0 -2.997373 -0.431835 -0.467396 14 6 0 -0.813225 -2.562894 -0.906244 15 6 0 0.483073 -1.423727 0.893564 16 6 0 -3.942580 -0.781207 0.494752 17 6 0 -3.470303 -0.266415 -1.769013 18 6 0 2.649743 -0.992350 1.080793 19 6 0 -5.287165 -0.959101 0.221173 20 6 0 -4.810814 -0.435681 -2.096713 21 6 0 -3.181661 2.524961 1.303427 22 6 0 2.404305 -1.311068 2.387670 23 6 0 -5.698473 -0.778914 -1.090285 24 6 0 3.943161 -0.575761 0.505414 25 6 0 -2.782872 3.642506 -0.414564 26 6 0 5.141583 -0.713961 1.215403 27 6 0 3.975170 -0.026257 -0.781544 28 6 0 6.343824 -0.303484 0.662330 29 6 0 5.172810 0.385609 -1.344645 30 6 0 6.363293 0.250368 -0.622610 31 6 0 7.607163 0.675805 -1.200143 32 1 0 -1.539509 -2.010871 1.044088 33 1 0 -0.290331 1.069783 1.080946 34 1 0 -1.705024 0.422717 1.945138 35 1 0 -0.146066 -2.170473 -1.674233 36 1 0 -1.805644 -2.709199 -1.339314 37 1 0 -0.434461 -3.531933 -0.572754 38 1 0 -0.993029 1.173793 -1.371700 39 1 0 -2.753561 -0.004777 -2.537705 40 1 0 -5.985370 -1.226432 1.003846 41 1 0 -5.166827 -0.304936 -3.111219 42 1 0 -3.589790 2.111637 2.214412 43 1 0 3.087504 -1.316016 3.223792 44 1 0 -2.853503 4.391702 -1.189544 45 1 0 5.144374 -1.157879 2.205021 46 1 0 3.046708 0.073302 -1.331488 47 1 0 7.268797 -0.414881 1.216625 48 1 0 5.191321 0.813064 -2.340790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606250 4.266449 6.290062 0.000000 5 N 5.064245 3.476591 6.088340 2.960451 0.000000 6 N 2.560556 5.322817 8.700323 3.096343 4.793311 7 N 5.959195 4.617075 6.404815 2.831950 1.352905 8 N 7.145786 4.666848 5.975217 4.777043 2.188951 9 N 9.352721 12.792172 15.732405 9.468408 11.012884 10 C 3.850637 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367302 2.390661 3.829337 12 C 3.656287 2.929383 6.373152 2.405145 1.448424 13 C 5.007408 2.370958 4.132677 2.418572 2.855252 14 C 3.925564 4.156387 6.407271 2.810195 5.017722 15 C 1.747183 4.154111 7.831118 3.018339 4.303531 16 C 5.225515 1.354072 3.587092 3.732832 3.355520 17 C 6.241871 3.614563 3.609674 2.744536 3.629662 18 C 2.536185 6.237510 9.954121 4.363762 5.632693 19 C 6.530944 2.334156 2.342795 4.862819 4.386408 20 C 7.387507 4.108576 2.353183 4.131898 4.601752 21 C 5.927755 3.531198 5.813441 4.191335 1.341984 22 C 1.717087 5.994491 10.133609 5.113842 5.846540 23 C 7.486018 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608522 11.105656 5.143461 6.575815 25 C 7.091300 5.150872 6.302532 4.039190 2.087819 26 C 4.712210 8.711647 12.413314 6.524686 7.753836 27 C 4.967134 8.001371 11.024530 4.821950 6.575556 28 C 6.085795 9.976391 13.509504 7.435461 8.754288 29 C 6.286280 9.360147 12.239947 5.990091 7.726049 30 C 6.763713 10.269457 13.432747 7.207899 8.743577 31 C 8.195602 11.661066 14.692519 8.434400 9.979299 32 H 2.780063 2.385509 6.064977 3.302415 4.078472 33 H 3.339754 3.898904 7.421390 2.560743 2.075090 34 H 3.322105 2.307352 6.397366 3.349850 2.059537 35 H 4.385150 4.997587 6.963320 2.516116 5.191650 36 H 4.794232 3.979475 5.480741 3.095349 5.152743 37 H 3.836547 4.676233 7.098083 3.839075 5.928339 38 H 5.209736 4.580991 6.364570 0.972290 2.492703 39 H 6.446264 4.490478 4.494808 2.323298 3.870457 40 H 6.937737 2.571416 2.606653 5.834597 5.070309 41 H 8.340396 5.191427 2.595570 4.751840 5.414041 42 H 5.801100 3.097584 5.820415 4.844246 2.129021 43 H 2.454607 6.801169 11.090879 6.153114 6.660126 44 H 8.040610 6.154513 6.757721 4.641766 3.128502 45 H 4.447791 8.705705 12.659865 7.039018 8.048852 46 H 4.889547 7.363839 10.092878 3.864655 5.861454 47 H 6.789964 10.845338 14.507986 8.483658 9.690503 48 H 7.106668 9.822364 12.349224 6.127832 7.988406 6 7 8 9 10 6 N 0.000000 7 N 5.121818 0.000000 8 N 6.964973 2.256122 0.000000 9 N 7.608766 10.655514 12.722020 0.000000 10 C 3.195928 2.982545 4.421963 10.311347 0.000000 11 C 2.488347 4.473781 5.861449 10.036095 1.558918 12 C 3.528830 2.427910 3.602809 10.310090 1.548845 13 C 4.646944 3.363316 4.198167 11.761072 1.535929 14 C 3.029321 5.405036 6.924163 10.111805 2.552272 15 C 1.295592 4.928677 6.478725 8.865632 2.544698 16 C 5.504942 4.192097 4.362497 12.865845 2.575323 17 C 5.470288 3.664806 4.528353 12.151161 2.546784 18 C 1.378549 6.013133 7.780649 6.865787 4.402713 19 C 6.837843 5.089851 4.836102 14.165631 3.864744 20 C 6.809663 4.652798 4.986158 13.508534 3.841014 21 C 6.030319 2.199810 1.321419 12.254502 3.531825 22 C 2.312847 6.490442 7.962300 7.771450 4.785392 23 C 7.377150 5.258662 5.110345 14.434668 4.329455 24 C 2.455485 6.716001 8.641007 5.390403 5.502315 25 C 6.431188 1.322215 1.354708 11.759682 4.084252 26 C 3.734872 7.945935 9.785770 4.831993 6.806066 27 C 2.833242 6.435744 8.537361 4.834921 5.525473 28 C 4.871060 8.785974 10.706649 3.509047 7.895129 29 C 4.216241 7.442480 9.574761 3.511966 6.817215 30 C 5.065679 8.563204 10.612066 2.595417 7.902030 31 C 6.467326 9.690533 11.755263 1.159536 9.222267 32 H 3.326909 4.964702 5.975088 10.935296 2.142043 33 H 2.936167 2.715482 4.201362 9.316551 2.161850 34 H 3.957973 3.303872 3.918312 10.946921 2.197093 35 H 2.795679 5.325163 7.103169 9.321136 2.823315 36 H 4.062469 5.509096 6.830704 11.069836 2.769259 37 H 3.273241 6.411135 7.882499 10.185863 3.500098 38 H 3.756159 2.001383 4.092856 9.610908 1.934247 39 H 5.236989 3.572330 4.858642 11.445103 2.706873 40 H 7.574281 5.905835 5.351404 15.008550 4.727035 41 H 7.550151 5.245216 5.600200 13.917833 4.710083 42 H 6.351557 3.227485 2.150391 12.850342 3.920038 43 H 3.354874 7.336283 8.706454 7.738175 5.801571 44 H 7.157118 2.100975 2.148626 11.960699 4.924213 45 H 4.091572 8.405198 10.096568 5.634337 7.117405 46 H 2.458065 5.626317 7.795133 5.655193 4.718247 47 H 5.835741 9.765863 11.626193 3.488179 8.885234 48 H 4.848432 7.527503 9.715835 3.493030 7.128424 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863944 4.489798 17 C 3.555958 3.645979 1.394717 3.616387 4.904883 18 C 3.670941 4.385943 5.882260 4.290346 2.217115 19 C 4.451206 4.387506 2.448527 4.884605 5.827832 20 C 4.733974 4.805459 2.437880 4.682198 6.159808 21 C 4.826385 2.529662 3.451437 6.031452 5.402814 22 C 3.915480 4.530423 6.172728 4.771733 2.436427 23 C 5.072797 5.079145 2.793636 5.204048 6.524029 24 C 4.935869 5.490867 7.009857 5.344594 3.583562 25 C 5.611928 3.472436 4.080326 6.529032 6.168007 26 C 6.158718 6.669431 8.315889 6.586325 4.723247 27 C 5.211496 5.672474 6.991390 5.420221 4.117481 28 C 7.349479 7.778495 9.410139 7.667379 5.971333 29 C 6.572349 6.939386 8.257703 6.687187 5.502446 30 C 7.529361 7.897873 9.386775 7.713449 6.299076 31 C 8.909713 9.220013 10.687374 9.026543 7.716496 32 H 1.094018 2.828864 2.627415 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173570 2.617414 34 H 2.742321 1.089220 2.867184 4.223690 3.050071 35 H 2.163913 4.176491 3.550953 1.090368 2.747185 36 H 2.171226 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726993 38 H 3.221840 2.417877 2.722719 3.769855 3.749321 39 H 3.734436 3.886458 2.127910 3.601463 4.925731 40 H 5.168283 5.065818 3.424042 5.673241 6.472390 41 H 5.612471 5.716068 3.422344 5.377187 7.015080 42 H 4.980534 2.865937 3.743301 6.268895 5.552625 43 H 4.951116 5.401027 7.171637 5.816150 3.496374 44 H 6.468724 4.455439 4.879417 7.253234 7.020776 45 H 6.341744 6.891243 8.599825 6.866369 4.849569 46 H 4.559772 5.025165 6.126396 4.693554 3.710011 47 H 8.288352 8.705794 10.403387 8.627840 6.867910 48 H 7.036806 7.339226 8.492001 7.036305 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789944 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487650 4.161128 6.813686 4.212257 4.793797 22 C 6.644309 7.271887 1.367388 7.998519 8.540137 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888424 7.760681 1.475648 9.242655 9.133607 25 C 4.662726 4.193657 7.295977 5.277351 4.855284 26 C 9.112951 9.125329 2.510954 10.478901 10.492748 27 C 8.055411 7.514509 2.481610 9.363038 8.893301 28 C 10.298854 10.110880 3.780989 11.657802 11.491551 29 C 9.372042 8.678054 3.761301 10.661665 10.045539 30 C 10.417469 9.913673 4.270407 11.743421 11.291780 31 C 11.764018 11.132011 5.706262 13.075043 12.499816 32 H 2.754741 3.832054 4.311445 3.978484 4.800760 33 H 4.136268 4.474363 3.591159 5.461129 5.727016 34 H 2.925698 4.169656 4.659775 4.208706 5.169075 35 H 4.587818 3.832098 4.098132 5.611674 4.994784 36 H 3.412835 2.987126 5.353033 4.197493 3.843642 37 H 4.583989 4.616382 4.323889 5.549641 5.573302 38 H 4.000690 2.892913 4.896599 5.052334 4.206130 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638627 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383820 4.640807 7.060566 4.035284 5.154176 43 H 7.560143 8.308707 2.211073 8.903830 9.563796 44 H 5.548147 4.734373 8.026715 6.045157 5.287499 45 H 9.254168 9.528920 2.741254 10.620366 10.868866 46 H 7.274303 6.540510 2.666888 8.539909 7.911086 47 H 11.240564 11.147393 4.656993 12.607112 12.525800 48 H 9.695883 8.747339 4.628862 10.931738 10.082740 21 22 23 24 25 21 C 0.000000 22 C 6.862486 0.000000 23 C 4.793724 8.833707 0.000000 24 C 7.811172 2.540008 9.774899 0.000000 25 C 2.087925 7.700468 5.339128 7.992476 0.000000 26 C 8.931672 3.037012 11.082745 1.399785 9.188720 27 C 7.878836 3.763279 9.707790 1.399728 7.698417 28 C 9.957207 4.417220 12.178449 2.421144 10.001356 29 C 9.021435 4.947071 10.936435 2.420534 8.646693 30 C 9.999477 5.212816 12.114633 2.794989 9.757162 31 C 11.228801 6.624938 13.385374 4.230869 10.833803 32 H 4.830910 4.224761 4.834280 5.692924 5.969447 33 H 3.244508 3.825838 6.113913 4.578374 3.881780 34 H 2.647958 4.482011 5.158037 5.913693 4.134851 35 H 6.334698 4.872579 5.753839 4.900586 6.506169 36 H 6.022784 5.793863 4.352256 6.403385 6.492634 37 H 6.910364 4.664220 5.962951 5.391195 7.550672 38 H 3.711074 5.643516 5.102300 5.563315 3.195965 39 H 4.619214 7.250468 3.371472 7.377851 4.220339 40 H 4.692918 8.503456 2.160548 9.962306 5.997869 41 H 5.606987 9.411277 2.142773 9.805370 5.342050 42 H 1.080417 6.904643 4.870611 8.178517 3.147410 43 H 7.598904 1.079762 9.802711 2.944436 8.502111 44 H 3.131663 8.541814 5.902455 8.587388 1.080221 45 H 9.148718 2.750419 11.338871 2.161119 9.630532 46 H 7.193469 4.020112 8.789918 2.144556 6.896664 47 H 10.856440 5.083088 13.175905 3.404638 10.961716 48 H 9.290734 5.885383 11.076361 3.404059 8.677779 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075137 7.516939 8.387213 33 H 5.718873 4.781702 6.787718 6.016435 6.916954 34 H 6.978580 6.316722 8.182720 7.624214 8.468811 35 H 6.199246 4.730659 7.145897 5.910382 7.024111 36 H 7.666259 6.397429 8.729712 7.633917 8.718041 37 H 6.498519 5.637216 7.608776 6.883636 7.779316 38 H 6.920273 5.145037 7.755581 6.216071 7.451800 39 H 8.770522 6.954163 9.648412 8.025157 9.319319 40 H 11.140757 10.190210 12.368406 11.516034 12.542558 41 H 11.187059 9.438282 12.113413 10.512170 11.808692 42 H 9.231408 8.412785 10.340137 9.614011 10.515553 43 H 2.935190 4.300482 4.264965 5.302324 5.289533 44 H 9.786366 8.143440 10.491189 8.971875 10.120345 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229763 3.324490 0.000000 34 H 9.832277 2.600315 1.779572 0.000000 35 H 8.272764 3.058828 4.255712 4.717503 0.000000 36 H 10.003928 2.497818 4.736511 4.539454 1.776682 37 H 9.097604 2.479705 4.891962 4.857300 1.774825 38 H 8.616306 4.034446 2.553444 3.474545 3.463089 39 H 10.468852 4.281072 4.507418 4.623641 3.497835 40 H 13.900828 4.514714 6.141011 4.682636 6.493134 41 H 12.953335 5.773581 6.576041 6.170924 5.545557 42 H 11.793751 4.750619 3.640966 2.545054 6.731810 43 H 6.630676 5.161703 4.657638 5.256089 5.930997 44 H 11.101061 6.907144 4.770758 5.186336 7.115285 45 H 4.585070 6.837371 5.980137 7.034207 6.637975 46 H 4.601957 5.569607 4.236584 5.782502 3.917372 47 H 2.672986 8.953391 7.704742 9.042221 8.149807 48 H 2.675109 8.045873 6.467047 8.129030 6.150894 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805640 0.000000 39 H 3.106218 4.656188 2.418277 0.000000 40 H 5.015885 6.213983 6.027251 4.947688 0.000000 41 H 4.496408 6.265190 4.757432 2.498574 4.295687 42 H 6.249208 7.040900 4.525806 5.268881 4.283337 43 H 6.834164 5.632788 6.630871 8.308564 9.340944 44 H 7.179362 8.307599 3.721489 4.599625 6.795806 45 H 7.954348 6.669001 7.476453 9.284420 11.194584 46 H 5.593541 5.068722 4.187144 5.924878 9.419210 47 H 9.702691 8.500476 8.802334 10.710315 13.280694 48 H 7.897267 7.324915 6.270203 7.989292 11.843334 41 42 43 44 45 41 H 0.000000 42 H 6.057163 0.000000 43 H 10.454121 7.573236 0.000000 44 H 5.576980 4.162660 9.346184 0.000000 45 H 11.632317 9.326062 2.300786 10.309557 0.000000 46 H 8.412649 7.795596 4.762609 7.313086 4.292191 47 H 13.167653 11.193202 4.724825 11.460971 2.458078 48 H 10.446757 9.977177 6.318512 8.879821 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832803 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0777143459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0355308249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2449 688. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 2 cycles NFock= 2 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 -0.000000012 -0.000001471 -0.000000866 2 9 0.000000005 -0.000000951 -0.000000496 3 9 -0.000000039 0.000000728 -0.000000386 4 8 0.000000030 0.000000667 0.000000206 5 7 -0.000000009 -0.000000422 0.000001259 6 7 -0.000000141 -0.000000232 -0.000000421 7 7 -0.000000060 0.000000072 0.000001529 8 7 0.000000089 -0.000000284 0.000002095 9 7 -0.000000084 0.000000856 0.000000532 10 6 -0.000000039 0.000000088 -0.000000005 11 6 0.000000016 -0.000000147 -0.000000743 12 6 0.000000035 -0.000000560 0.000000476 13 6 -0.000000055 0.000000212 -0.000000062 14 6 0.000000012 0.000000493 -0.000001323 15 6 0.000000205 -0.000000404 -0.000000907 16 6 0.000000022 -0.000000312 -0.000000321 17 6 0.000000008 0.000000958 -0.000000032 18 6 -0.000000109 -0.000000547 -0.000000684 19 6 0.000000051 -0.000000119 -0.000000404 20 6 -0.000000062 0.000001103 -0.000000160 21 6 0.000000110 -0.000000700 0.000001439 22 6 0.000000077 -0.000001347 -0.000000622 23 6 -0.000000009 0.000000562 -0.000000227 24 6 0.000000030 -0.000000266 -0.000000290 25 6 -0.000000159 0.000000253 0.000002078 26 6 0.000000043 -0.000000640 -0.000000386 27 6 -0.000000036 0.000000392 -0.000000033 28 6 -0.000000004 -0.000000383 -0.000000099 29 6 -0.000000100 0.000000718 0.000000146 30 6 -0.000000121 0.000000294 0.000000191 31 6 0.000000235 0.000000763 0.000000207 32 1 0.000000016 -0.000000585 -0.000001039 33 1 -0.000000006 -0.000000606 0.000000655 34 1 0.000000036 -0.000001050 0.000000272 35 1 -0.000000020 0.000000897 -0.000001127 36 1 -0.000000013 0.000000714 -0.000001400 37 1 -0.000000001 0.000000301 -0.000001878 38 1 -0.000000035 0.000000727 0.000000710 39 1 -0.000000030 0.000001368 0.000000070 40 1 0.000000015 -0.000000560 -0.000000549 41 1 -0.000000040 0.000001670 -0.000000067 42 1 0.000000057 -0.000001200 0.000001258 43 1 0.000000074 -0.000001779 -0.000000662 44 1 -0.000000024 0.000000623 0.000002481 45 1 0.000000027 -0.000001195 -0.000000621 46 1 -0.000000003 0.000000694 0.000000058 47 1 0.000000032 -0.000000650 -0.000000256 48 1 -0.000000013 0.000001257 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000000698 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 0.000000060 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -5.23D-11 DEPred=-1.07D-11 R= 4.89D+00 Trust test= 4.89D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00258 0.00363 0.00484 0.00514 0.00599 Eigenvalues --- 0.00793 0.01111 0.01247 0.01532 0.01735 Eigenvalues --- 0.01769 0.01845 0.01969 0.01999 0.02105 Eigenvalues --- 0.02150 0.02166 0.02179 0.02184 0.02200 Eigenvalues --- 0.02214 0.02228 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02293 0.02369 0.02455 0.02497 Eigenvalues --- 0.02528 0.03021 0.03399 0.03901 0.04824 Eigenvalues --- 0.04988 0.05189 0.05427 0.05604 0.05686 Eigenvalues --- 0.05778 0.06179 0.06495 0.07041 0.08017 Eigenvalues --- 0.08286 0.08382 0.09242 0.09632 0.12313 Eigenvalues --- 0.13492 0.14280 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16040 0.16122 0.16515 0.16928 Eigenvalues --- 0.17613 0.19258 0.20998 0.21689 0.21926 Eigenvalues --- 0.22477 0.22797 0.22856 0.23556 0.23817 Eigenvalues --- 0.24239 0.24277 0.24551 0.24887 0.25290 Eigenvalues --- 0.25647 0.25900 0.26503 0.27026 0.27204 Eigenvalues --- 0.28353 0.29173 0.29830 0.31399 0.31445 Eigenvalues --- 0.32478 0.33143 0.34010 0.34096 0.34430 Eigenvalues --- 0.34569 0.34643 0.34833 0.34858 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35642 0.35653 Eigenvalues --- 0.35767 0.35922 0.36133 0.36355 0.36767 Eigenvalues --- 0.37465 0.38965 0.41791 0.42502 0.42811 Eigenvalues --- 0.43032 0.43986 0.44260 0.45978 0.46300 Eigenvalues --- 0.46809 0.47175 0.47536 0.47859 0.48379 Eigenvalues --- 0.48892 0.49555 0.49823 0.50789 0.51673 Eigenvalues --- 0.53007 0.53589 0.55232 0.56340 0.61194 Eigenvalues --- 0.63805 0.67213 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.70450551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57858549D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09643 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 -0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 0.00000 0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07776 A66 2.00485 -0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 0.00000 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1.04953 0.00000 0.00000 0.00002 0.00002 1.04955 D12 3.11568 0.00000 0.00000 0.00002 0.00002 3.11570 D13 1.96260 0.00000 0.00000 0.00003 0.00003 1.96263 D14 -2.23754 0.00000 0.00000 0.00003 0.00003 -2.23751 D15 -0.17139 0.00000 0.00000 0.00003 0.00003 -0.17136 D16 -0.01814 -0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02637 -0.00000 0.00000 -0.00001 -0.00001 -3.02638 D19 0.11947 0.00000 0.00000 -0.00001 -0.00001 0.11946 D20 -0.00572 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D21 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D22 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12672 0.00000 0.00000 -0.00000 -0.00000 -3.12673 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 0.00000 0.00000 3.13375 D26 0.01559 0.00000 0.00000 -0.00000 -0.00000 0.01559 D27 -3.13047 -0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00833 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.90220 0.00000 0.00000 0.00001 0.00001 -0.90220 D31 1.26400 0.00000 0.00000 0.00001 0.00001 1.26400 D32 -2.97265 0.00000 0.00000 0.00001 0.00001 -2.97265 D33 -2.97260 0.00000 0.00000 0.00001 0.00001 -2.97259 D34 -0.80640 0.00000 0.00000 0.00001 0.00001 -0.80639 D35 1.24014 0.00000 0.00000 0.00001 0.00001 1.24014 D36 1.19358 -0.00000 0.00000 0.00001 0.00001 1.19359 D37 -2.92340 0.00000 0.00000 0.00001 0.00001 -2.92339 D38 -0.87687 -0.00000 0.00000 0.00001 0.00001 -0.87686 D39 1.23723 0.00000 0.00000 0.00001 0.00001 1.23724 D40 -0.84653 0.00000 0.00000 0.00001 0.00001 -0.84652 D41 -2.95256 0.00000 0.00000 0.00001 0.00001 -2.95255 D42 -2.99179 0.00000 0.00000 0.00001 0.00001 -2.99178 D43 1.20763 -0.00000 0.00000 0.00000 0.00000 1.20764 D44 -0.89839 0.00000 0.00000 0.00001 0.00001 -0.89839 D45 -0.88317 0.00000 0.00000 0.00001 0.00001 -0.88316 D46 -2.96693 0.00000 0.00000 0.00000 0.00000 -2.96693 D47 1.21022 0.00000 0.00000 0.00001 0.00001 1.21023 D48 -3.05756 0.00000 0.00000 0.00000 0.00000 -3.05756 D49 0.08104 0.00000 0.00000 0.00001 0.00001 0.08104 D50 1.16396 0.00000 0.00000 0.00000 0.00000 1.16397 D51 -1.98063 0.00000 0.00000 0.00001 0.00001 -1.98062 D52 -0.95431 0.00000 0.00000 0.00000 0.00000 -0.95431 D53 2.18428 0.00000 0.00000 0.00001 0.00001 2.18429 D54 1.11753 -0.00000 0.00000 -0.00000 -0.00000 1.11753 D55 -0.98368 0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07386 -0.00000 0.00000 -0.00000 -0.00000 -3.07386 D57 -1.06753 -0.00000 0.00000 -0.00000 -0.00000 -1.06753 D58 3.11445 0.00000 0.00000 -0.00000 -0.00000 3.11445 D59 1.02427 -0.00000 0.00000 -0.00000 -0.00000 1.02427 D60 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D61 1.05888 0.00000 0.00000 -0.00000 -0.00000 1.05888 D62 -1.03129 -0.00000 0.00000 -0.00000 -0.00000 -1.03130 D63 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 D64 -1.21767 -0.00000 0.00000 -0.00000 -0.00000 -1.21767 D65 -2.17883 -0.00000 0.00000 -0.00000 -0.00000 -2.17883 D66 0.95872 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0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12281 -0.00000 0.00000 -0.00000 -0.00000 -3.12281 D87 3.13062 -0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D89 -2.93454 -0.00000 0.00000 -0.00002 -0.00002 -2.93456 D90 0.20894 -0.00000 0.00000 -0.00002 -0.00002 0.20892 D91 0.22281 -0.00000 0.00000 -0.00002 -0.00002 0.22278 D92 -2.91690 -0.00000 0.00000 -0.00002 -0.00002 -2.91692 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 0.00000 0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 0.00000 -0.00000 -0.00000 0.02637 D103 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D104 -3.11710 -0.00000 0.00000 -0.00000 -0.00000 -3.11710 D105 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00902 -0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000018 0.000004 NO Predicted change in Energy=-1.789754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749450 -1.719693 2.594758 2 9 0 -3.548501 -0.954837 1.778521 3 9 0 -6.994532 -0.945086 -1.383000 4 8 0 -0.814697 0.222602 -1.278033 5 7 0 -2.097961 2.014385 0.698589 6 7 0 1.549815 -1.063087 0.252807 7 7 0 -1.832725 2.723067 -0.422914 8 7 0 -3.638136 3.568452 0.633448 9 7 0 8.612170 1.019652 -1.665176 10 6 0 -1.509665 -0.228779 -0.144034 11 6 0 -0.881542 -1.592044 0.276912 12 6 0 -1.347335 0.810985 0.992389 13 6 0 -2.997374 -0.431833 -0.467400 14 6 0 -0.813222 -2.562890 -0.906260 15 6 0 0.483072 -1.423728 0.893554 16 6 0 -3.942578 -0.781202 0.494752 17 6 0 -3.470309 -0.266419 -1.769017 18 6 0 2.649741 -0.992349 1.080790 19 6 0 -5.287164 -0.959097 0.221178 20 6 0 -4.810821 -0.435686 -2.096711 21 6 0 -3.181642 2.524969 1.303453 22 6 0 2.404299 -1.311070 2.387666 23 6 0 -5.698477 -0.778915 -1.090280 24 6 0 3.943162 -0.575760 0.505416 25 6 0 -2.782892 3.642504 -0.414553 26 6 0 5.141578 -0.713939 1.215417 27 6 0 3.975177 -0.026277 -0.781551 28 6 0 6.343821 -0.303466 0.662347 29 6 0 5.172819 0.385586 -1.344650 30 6 0 6.363297 0.250364 -0.622602 31 6 0 7.607171 0.675798 -1.200133 32 1 0 -1.539509 -2.010873 1.044073 33 1 0 -0.290325 1.069785 1.080928 34 1 0 -1.705009 0.422715 1.945131 35 1 0 -0.146063 -2.170465 -1.674247 36 1 0 -1.805641 -2.709195 -1.339330 37 1 0 -0.434457 -3.531929 -0.572772 38 1 0 -0.993043 1.173793 -1.371715 39 1 0 -2.753569 -0.004782 -2.537711 40 1 0 -5.985366 -1.226425 1.003854 41 1 0 -5.166837 -0.304945 -3.111217 42 1 0 -3.589749 2.111651 2.214451 43 1 0 3.087497 -1.316021 3.223791 44 1 0 -2.853540 4.391696 -1.189536 45 1 0 5.144364 -1.157840 2.205043 46 1 0 3.046720 0.073267 -1.331504 47 1 0 7.268791 -0.414848 1.216652 48 1 0 5.191337 0.813025 -2.340801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441129 0.000000 3 F 8.740242 4.676584 0.000000 4 O 4.606254 4.266448 6.290062 0.000000 5 N 5.064242 3.476579 6.088341 2.960455 0.000000 6 N 2.560556 5.322813 8.700325 3.096350 4.793310 7 N 5.959202 4.617053 6.404792 2.831949 1.352904 8 N 7.145777 4.666837 5.975239 4.777058 2.188951 9 N 9.352723 12.792169 15.732418 9.468420 11.012892 10 C 3.850637 2.894863 5.668501 1.404521 2.467366 11 C 2.837048 3.126266 6.367300 2.390661 3.829337 12 C 3.656285 2.929379 6.373155 2.405144 1.448424 13 C 5.007403 2.370957 4.132677 2.418572 2.855252 14 C 3.925564 4.156397 6.407274 2.810193 5.017723 15 C 1.747183 4.154107 7.831115 3.018344 4.303530 16 C 5.225507 1.354072 3.587092 3.732832 3.355513 17 C 6.241867 3.614562 3.609674 2.744537 3.629667 18 C 2.536185 6.237503 9.954120 4.363769 5.632690 19 C 6.530934 2.334156 2.342795 4.862819 4.386403 20 C 7.387501 4.108576 2.353183 4.131898 4.601756 21 C 5.927741 3.531193 5.813471 4.191348 1.341984 22 C 1.717087 5.994480 10.133603 5.113848 5.846536 23 C 7.486009 3.589340 1.339051 4.988947 4.895538 24 C 3.984185 7.608515 11.105659 5.143471 6.575814 25 C 7.091301 5.150852 6.302522 4.039198 2.087819 26 C 4.712209 8.711636 12.413314 6.524693 7.753825 27 C 4.967136 8.001370 11.024540 4.821963 6.575571 28 C 6.085795 9.976380 13.509507 7.435469 8.754281 29 C 6.286281 9.360147 12.239959 5.990104 7.726064 30 C 6.763713 10.269452 13.432755 7.207910 8.743581 31 C 8.195603 11.661062 14.692530 8.434412 9.979306 32 H 2.780062 2.385513 6.064970 3.302414 4.078472 33 H 3.339760 3.898902 7.421391 2.560739 2.075091 34 H 3.322092 2.307351 6.397374 3.349849 2.059536 35 H 4.385151 4.997594 6.963326 2.516113 5.191650 36 H 4.794232 3.979489 5.480746 3.095345 5.152745 37 H 3.836546 4.676244 7.098085 3.839073 5.928340 38 H 5.209746 4.580985 6.364562 0.972290 2.492709 39 H 6.446263 4.490477 4.494808 2.323299 3.870465 40 H 6.937726 2.571416 2.606653 5.834596 5.070302 41 H 8.340391 5.191427 2.595570 4.751841 5.414048 42 H 5.801075 3.097593 5.820468 4.844261 2.129020 43 H 2.454607 6.801156 11.090871 6.153121 6.660122 44 H 8.040615 6.154490 6.757699 4.641774 3.128502 45 H 4.447789 8.705690 12.659862 7.039023 8.048832 46 H 4.889549 7.363844 10.092890 3.864673 5.861481 47 H 6.789963 10.845325 14.507988 8.483665 9.690490 48 H 7.106670 9.822368 12.349240 6.127847 7.988431 6 7 8 9 10 6 N 0.000000 7 N 5.121829 0.000000 8 N 6.964975 2.256122 0.000000 9 N 7.608766 10.655547 12.722031 0.000000 10 C 3.195930 2.982539 4.421972 10.311352 0.000000 11 C 2.488347 4.473778 5.861455 10.036096 1.558918 12 C 3.528824 2.427910 3.602809 10.310089 1.548844 13 C 4.646946 3.363299 4.198182 11.761080 1.535929 14 C 3.029322 5.405030 6.924175 10.111804 2.552272 15 C 1.295592 4.928683 6.478725 8.865633 2.544699 16 C 5.504941 4.192075 4.362501 12.865849 2.575323 17 C 5.470292 3.664791 4.528381 12.151175 2.546784 18 C 1.378549 6.013148 7.780644 6.865788 4.402714 19 C 6.837843 5.089827 4.836110 14.165637 3.864744 20 C 6.809666 4.652781 4.986189 13.508549 3.841014 21 C 6.030314 2.199810 1.321419 12.254499 3.531835 22 C 2.312847 6.490455 7.962289 7.771451 4.785392 23 C 7.377152 5.258640 5.110366 14.434679 4.329455 24 C 2.455485 6.716020 8.641005 5.390403 5.502317 25 C 6.431198 1.322215 1.354708 11.759714 4.084253 26 C 3.734874 7.945946 9.785753 4.831994 6.806065 27 C 2.833241 6.435779 8.537379 4.834921 5.525480 28 C 4.871062 8.785989 10.706636 3.509047 7.895129 29 C 4.216241 7.442518 9.574782 3.511967 6.817222 30 C 5.065680 8.563231 10.612071 2.595417 7.902034 31 C 6.467327 9.690563 11.755271 1.159536 9.222271 32 H 3.326909 4.964697 5.975091 10.935296 2.142043 33 H 2.936161 2.715489 4.201359 9.316546 2.161849 34 H 3.957960 3.303872 3.918310 10.946910 2.197093 35 H 2.795680 5.325159 7.103183 9.321136 2.823315 36 H 4.062469 5.509086 6.830721 11.069836 2.769260 37 H 3.273240 6.411130 7.882509 10.185858 3.500098 38 H 3.756172 2.001384 4.092870 9.610931 1.934246 39 H 5.236995 3.572322 4.858675 11.445121 2.706873 40 H 7.574279 5.905809 5.351405 15.008553 4.727034 41 H 7.550155 5.245201 5.600237 13.917853 4.710083 42 H 6.351544 3.227485 2.150390 12.850323 3.920053 43 H 3.354874 7.336298 8.706440 7.738177 5.801571 44 H 7.157132 2.100975 2.148626 11.960745 4.924212 45 H 4.091575 8.405199 10.096537 5.634336 7.117402 46 H 2.458062 5.626363 7.795169 5.655194 4.718258 47 H 5.835743 9.765873 11.626171 3.488179 8.885233 48 H 4.848431 7.527549 9.715870 3.493031 7.128433 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908091 3.082940 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863951 4.489795 17 C 3.555956 3.645982 1.394717 3.616385 4.904882 18 C 3.670942 4.385936 5.882260 4.290347 2.217115 19 C 4.451206 4.387506 2.448527 4.884611 5.827829 20 C 4.733971 4.805462 2.437880 4.682197 6.159806 21 C 4.826391 2.529662 3.451457 6.031464 5.402810 22 C 3.915480 4.530416 6.172726 4.771734 2.436427 23 C 5.072795 5.079147 2.793636 5.204051 6.524027 24 C 4.935870 5.490861 7.009859 5.344595 3.583563 25 C 5.611929 3.472436 4.080321 6.529035 6.168012 26 C 6.158720 6.669417 8.315889 6.586333 4.723249 27 C 5.211496 5.672478 6.991398 5.420214 4.117481 28 C 7.349480 7.778483 9.410140 7.667385 5.971334 29 C 6.572349 6.939389 8.257712 6.687181 5.502445 30 C 7.529362 7.897869 9.386781 7.713449 6.299077 31 C 8.909714 9.220011 10.687381 9.026543 7.716497 32 H 1.094018 2.828866 2.627411 2.153141 2.111452 33 H 2.842765 1.091827 3.461256 4.173568 2.617415 34 H 2.742318 1.089220 2.867188 4.223690 3.050060 35 H 2.163913 4.176488 3.550957 1.090368 2.747186 36 H 2.171226 4.247191 2.714197 1.092635 3.446216 37 H 2.164487 4.705739 4.023710 1.092572 2.726992 38 H 3.221841 2.417879 2.722713 3.769852 3.749330 39 H 3.734433 3.886461 2.127910 3.601457 4.925732 40 H 5.168283 5.065818 3.424042 5.673249 6.472387 41 H 5.612468 5.716072 3.422344 5.377185 7.015079 42 H 4.980542 2.865936 3.743334 6.268913 5.552616 43 H 4.951116 5.401022 7.171634 5.816150 3.496374 44 H 6.468724 4.455440 4.879406 7.253235 7.020784 45 H 6.341748 6.891223 8.599822 6.866382 4.849572 46 H 4.559770 5.025179 6.126408 4.693539 3.710010 47 H 8.288355 8.705778 10.403387 8.627848 6.867912 48 H 7.036805 7.339236 8.492013 7.036294 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621684 6.789947 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754797 1.390326 8.128122 2.423525 0.000000 21 C 3.487662 4.161159 6.813673 4.212275 4.793831 22 C 6.644301 7.271887 1.367388 7.998510 8.540135 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888423 7.760688 1.475649 9.242654 9.133613 25 C 4.662712 4.193660 7.295986 5.277335 4.855284 26 C 9.112946 9.125334 2.510954 10.478897 10.492753 27 C 8.055415 7.514521 2.481610 9.363044 8.893313 28 C 10.298851 10.110888 3.780990 11.657800 11.491559 29 C 9.372047 8.678068 3.761301 10.661671 10.045554 30 C 10.417470 9.913685 4.270408 11.743424 11.291793 31 C 11.764021 11.132024 5.706263 13.075048 12.499830 32 H 2.754738 3.832046 4.311445 3.978480 4.800752 33 H 4.136268 4.474363 3.591154 5.461129 5.727017 34 H 2.925702 4.169662 4.659758 4.208712 5.169082 35 H 4.587825 3.832099 4.098135 5.611681 4.994787 36 H 3.412846 2.987124 5.353034 4.197503 3.843641 37 H 4.583996 4.616379 4.323889 5.549648 5.573300 38 H 4.000683 2.892906 4.896614 5.052327 4.206123 39 H 3.348493 1.083080 6.577583 3.865397 2.147660 40 H 2.151835 3.864704 8.638622 1.082374 3.408568 41 H 3.837791 2.163607 8.896310 3.398124 1.083080 42 H 3.383852 4.640851 7.060541 4.035325 5.154228 43 H 7.560135 8.308706 2.211073 8.903820 9.563793 44 H 5.548126 4.734368 8.026732 6.045133 5.287489 45 H 9.254160 9.528923 2.741255 10.620358 10.868868 46 H 7.274312 6.540525 2.666889 8.539919 7.911101 47 H 11.240558 11.147399 4.656993 12.607108 12.525806 48 H 9.695892 8.747356 4.628863 10.931749 10.082758 21 22 23 24 25 21 C 0.000000 22 C 6.862468 0.000000 23 C 4.793753 8.833701 0.000000 24 C 7.811160 2.540009 9.774902 0.000000 25 C 2.087925 7.700473 5.339118 7.992490 0.000000 26 C 8.931645 3.037010 11.082746 1.399785 9.188723 27 C 7.878843 3.763282 9.707799 1.399729 7.698451 28 C 9.957184 4.417219 12.178452 2.421144 10.001365 29 C 9.021443 4.947073 10.936446 2.420535 8.646730 30 C 9.999470 5.212817 12.114641 2.794989 9.757186 31 C 11.228796 6.624939 13.385384 4.230870 10.833831 32 H 4.830915 4.224760 4.834273 5.692924 5.969444 33 H 3.244502 3.825838 6.113914 4.578367 3.881783 34 H 2.647955 4.481994 5.158044 5.913676 4.134849 35 H 6.334709 4.872582 5.753844 4.900589 6.506174 36 H 6.022803 5.793864 4.352261 6.403387 6.492636 37 H 6.910374 4.664220 5.962953 5.391194 7.550674 38 H 3.711087 5.643530 5.102292 5.563333 3.195974 39 H 4.619246 7.250472 3.371472 7.377861 4.220350 40 H 4.692929 8.503446 2.160548 9.962303 5.997849 41 H 5.607025 9.411276 2.142773 9.805378 5.342054 42 H 1.080417 6.904610 4.870662 8.178491 3.147410 43 H 7.598882 1.079762 9.802704 2.944437 8.502117 44 H 3.131663 8.541826 5.902435 8.587412 1.080221 45 H 9.148679 2.750415 11.338868 2.161119 9.630523 46 H 7.193492 4.020115 8.789930 2.144556 6.896711 47 H 10.856409 5.083086 13.175906 3.404638 10.961718 48 H 9.290755 5.885385 11.076376 3.404059 8.677829 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807961 6.138672 8.075138 7.516939 8.387214 33 H 5.718858 4.781704 6.787704 6.016436 6.916947 34 H 6.978555 6.316717 8.182698 7.624209 8.468797 35 H 6.199256 4.730652 7.145905 5.910376 7.024112 36 H 7.666266 6.397423 8.729718 7.633912 8.718041 37 H 6.498527 5.637203 7.608781 6.883623 7.779312 38 H 6.920287 5.145063 7.755597 6.216097 7.451821 39 H 8.770532 6.954178 9.648424 8.025174 9.319334 40 H 11.140749 10.190214 12.368401 11.516039 12.542558 41 H 11.187067 9.438296 12.113424 10.512187 11.808707 42 H 9.231365 8.412780 10.340098 9.614005 10.515531 43 H 2.935186 4.300486 4.264963 5.302328 5.289534 44 H 9.786380 8.143484 10.491209 8.971924 10.120382 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229758 3.324496 0.000000 34 H 9.832265 2.600317 1.779572 0.000000 35 H 8.272765 3.058828 4.255705 4.717499 0.000000 36 H 10.003928 2.497817 4.736510 4.539458 1.776682 37 H 9.097600 2.479706 4.891960 4.857299 1.774825 38 H 8.616329 4.034446 2.553447 3.474548 3.463086 39 H 10.468870 4.281065 4.507418 4.623647 3.497833 40 H 13.900830 4.514712 6.141011 4.682641 6.493143 41 H 12.953354 5.773572 6.576043 6.170932 5.545558 42 H 11.793730 4.750628 3.640955 2.545050 6.731825 43 H 6.630679 5.161702 4.657640 5.256072 5.931000 44 H 11.101103 6.907139 4.770762 5.186335 7.115289 45 H 4.585070 6.837374 5.980116 7.034175 6.637991 46 H 4.601958 5.569605 4.236596 5.782506 3.917355 47 H 2.672987 8.953392 7.704725 9.042194 8.149819 48 H 2.675109 8.045872 6.467053 8.129031 6.150882 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967237 4.805638 0.000000 39 H 3.106209 4.656182 2.418272 0.000000 40 H 5.015897 6.213992 6.027244 4.947688 0.000000 41 H 4.496403 6.265185 4.757425 2.498573 4.295687 42 H 6.249237 7.040915 4.525820 5.268921 4.283373 43 H 6.834164 5.632787 6.630886 8.308568 9.340931 44 H 7.179359 8.307599 3.721497 4.599630 6.795777 45 H 7.954361 6.669018 7.476462 9.284428 11.194573 46 H 5.593529 5.068699 4.187178 5.924894 9.419218 47 H 9.702700 8.500486 8.802347 10.710326 13.280686 48 H 7.897257 7.324896 6.270234 7.989312 11.843343 41 42 43 44 45 41 H 0.000000 42 H 6.057218 0.000000 43 H 10.454120 7.573197 0.000000 44 H 5.576975 4.162659 9.346197 0.000000 45 H 11.632322 9.326006 2.300776 10.309558 0.000000 46 H 8.412665 7.795609 4.762615 7.313142 4.292191 47 H 13.167663 11.193153 4.724822 11.460985 2.458077 48 H 10.446777 9.977185 6.318517 8.879885 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629476 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0773790295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0351955420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2144 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3061 375. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000056 -0.000001363 -0.000000896 2 9 0.000000020 -0.000001066 -0.000000338 3 9 -0.000000067 0.000000713 -0.000000362 4 8 -0.000000011 0.000000681 0.000000104 5 7 0.000000177 -0.000000318 0.000001070 6 7 0.000000426 -0.000000014 -0.000000701 7 7 -0.000000131 0.000000481 0.000001651 8 7 -0.000000087 -0.000000350 0.000001819 9 7 0.000000081 0.000000994 0.000000464 10 6 -0.000000031 0.000000063 -0.000000017 11 6 0.000000007 -0.000000211 -0.000000848 12 6 -0.000000029 -0.000000496 0.000000502 13 6 0.000000036 0.000000256 -0.000000382 14 6 -0.000000059 0.000000467 -0.000001340 15 6 -0.000000356 -0.000000604 -0.000000513 16 6 0.000000044 -0.000000253 -0.000000214 17 6 -0.000000106 0.000000936 -0.000000127 18 6 0.000000253 -0.000000604 -0.000000262 19 6 -0.000000142 -0.000000173 -0.000000415 20 6 0.000000061 0.000001151 -0.000000054 21 6 -0.000000071 -0.000000945 0.000001603 22 6 0.000000050 -0.000001320 -0.000000888 23 6 0.000000111 0.000000637 -0.000000407 24 6 -0.000000138 -0.000000292 -0.000000383 25 6 0.000000267 0.000000137 0.000002028 26 6 -0.000000127 -0.000000742 -0.000000423 27 6 0.000000010 0.000000396 0.000000152 28 6 0.000000062 -0.000000363 -0.000000220 29 6 -0.000000023 0.000000733 0.000000235 30 6 0.000000109 0.000000381 0.000000028 31 6 -0.000000275 0.000000525 0.000000434 32 1 0.000000012 -0.000000603 -0.000000987 33 1 0.000000056 -0.000000602 0.000000654 34 1 0.000000012 -0.000001135 0.000000381 35 1 0.000000023 0.000000912 -0.000001143 36 1 -0.000000002 0.000000755 -0.000001397 37 1 -0.000000026 0.000000298 -0.000001841 38 1 -0.000000014 0.000000742 0.000000750 39 1 -0.000000059 0.000001332 0.000000160 40 1 -0.000000005 -0.000000579 -0.000000490 41 1 -0.000000032 0.000001673 0.000000007 42 1 -0.000000067 -0.000001273 0.000001356 43 1 -0.000000029 -0.000001759 -0.000000799 44 1 -0.000000024 0.000000646 0.000002508 45 1 0.000000047 -0.000001220 -0.000000692 46 1 0.000000001 0.000000745 0.000000053 47 1 0.000000026 -0.000000677 -0.000000264 48 1 -0.000000035 0.000001305 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002508 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000087 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 6.59D-11 DEPred=-1.79D-11 R=-3.68D+00 Trust test=-3.68D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00258 0.00363 0.00484 0.00514 0.00599 Eigenvalues --- 0.00793 0.01111 0.01247 0.01532 0.01735 Eigenvalues --- 0.01769 0.01845 0.01969 0.01999 0.02105 Eigenvalues --- 0.02150 0.02166 0.02179 0.02184 0.02200 Eigenvalues --- 0.02214 0.02228 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02293 0.02369 0.02455 0.02497 Eigenvalues --- 0.02528 0.03021 0.03399 0.03901 0.04824 Eigenvalues --- 0.04988 0.05189 0.05427 0.05604 0.05686 Eigenvalues --- 0.05778 0.06179 0.06495 0.07041 0.08017 Eigenvalues --- 0.08286 0.08382 0.09242 0.09632 0.12313 Eigenvalues --- 0.13492 0.14280 0.15276 0.15681 0.15728 Eigenvalues --- 0.15909 0.15970 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16040 0.16122 0.16515 0.16928 Eigenvalues --- 0.17613 0.19258 0.20998 0.21689 0.21926 Eigenvalues --- 0.22477 0.22797 0.22856 0.23556 0.23817 Eigenvalues --- 0.24239 0.24277 0.24551 0.24887 0.25290 Eigenvalues --- 0.25647 0.25900 0.26503 0.27026 0.27204 Eigenvalues --- 0.28353 0.29173 0.29830 0.31399 0.31445 Eigenvalues --- 0.32478 0.33143 0.34010 0.34096 0.34430 Eigenvalues --- 0.34569 0.34643 0.34833 0.34858 0.35289 Eigenvalues --- 0.35419 0.35494 0.35532 0.35642 0.35653 Eigenvalues --- 0.35767 0.35922 0.36133 0.36355 0.36767 Eigenvalues --- 0.37465 0.38965 0.41791 0.42502 0.42811 Eigenvalues --- 0.43032 0.43986 0.44260 0.45978 0.46300 Eigenvalues --- 0.46809 0.47175 0.47536 0.47859 0.48379 Eigenvalues --- 0.48892 0.49555 0.49823 0.50789 0.51673 Eigenvalues --- 0.53007 0.53589 0.55232 0.56340 0.61194 Eigenvalues --- 0.63805 0.67213 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.20301247D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57858560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09643 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 -0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 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-0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.037872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719696 2.594768 2 9 0 -3.548507 -0.954846 1.778525 3 9 0 -6.994529 -0.945081 -1.383005 4 8 0 -0.814692 0.222595 -1.278022 5 7 0 -2.097955 2.014388 0.698586 6 7 0 1.549814 -1.063090 0.252814 7 7 0 -1.832687 2.723076 -0.422907 8 7 0 -3.638138 3.568445 0.633400 9 7 0 8.612154 1.019682 -1.665184 10 6 0 -1.509664 -0.228782 -0.144024 11 6 0 -0.881543 -1.592046 0.276927 12 6 0 -1.347338 0.810985 0.992398 13 6 0 -2.997373 -0.431836 -0.467394 14 6 0 -0.813227 -2.562896 -0.906242 15 6 0 0.483072 -1.423730 0.893565 16 6 0 -3.942580 -0.781206 0.494755 17 6 0 -3.470304 -0.266417 -1.769011 18 6 0 2.649743 -0.992355 1.080793 19 6 0 -5.287166 -0.959098 0.221177 20 6 0 -4.810816 -0.435681 -2.096710 21 6 0 -3.181661 2.524962 1.303415 22 6 0 2.404307 -1.311078 2.387669 23 6 0 -5.698475 -0.778912 -1.090281 24 6 0 3.943160 -0.575764 0.505414 25 6 0 -2.782860 3.642507 -0.414573 26 6 0 5.141583 -0.713968 1.215399 27 6 0 3.975166 -0.026250 -0.781540 28 6 0 6.343823 -0.303487 0.662328 29 6 0 5.172804 0.385621 -1.344641 30 6 0 6.363289 0.250375 -0.622608 31 6 0 7.607158 0.675818 -1.200140 32 1 0 -1.539510 -2.010872 1.044091 33 1 0 -0.290329 1.069780 1.080947 34 1 0 -1.705025 0.422719 1.945138 35 1 0 -0.146063 -2.170479 -1.674228 36 1 0 -1.805646 -2.709195 -1.339315 37 1 0 -0.434471 -3.531938 -0.572750 38 1 0 -0.993025 1.173790 -1.371699 39 1 0 -2.753562 -0.004781 -2.537703 40 1 0 -5.985370 -1.226428 1.003851 41 1 0 -5.166829 -0.304938 -3.111216 42 1 0 -3.589795 2.111638 2.214399 43 1 0 3.087507 -1.316029 3.223790 44 1 0 -2.853486 4.391703 -1.189554 45 1 0 5.144376 -1.157894 2.205014 46 1 0 3.046703 0.073313 -1.331481 47 1 0 7.268797 -0.414888 1.216620 48 1 0 5.191314 0.813084 -2.340782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606252 4.266449 6.290062 0.000000 5 N 5.064252 3.476596 6.088343 2.960450 0.000000 6 N 2.560557 5.322817 8.700323 3.096342 4.793308 7 N 5.959199 4.617082 6.404825 2.831950 1.352905 8 N 7.145795 4.666852 5.975213 4.777038 2.188951 9 N 9.352721 12.792168 15.732402 9.468404 11.012869 10 C 3.850640 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367302 2.390661 3.829337 12 C 3.656294 2.929385 6.373152 2.405145 1.448424 13 C 5.007410 2.370958 4.132677 2.418573 2.855254 14 C 3.925562 4.156387 6.407271 2.810193 5.017722 15 C 1.747183 4.154111 7.831118 3.018339 4.303531 16 C 5.225517 1.354072 3.587092 3.732832 3.355523 17 C 6.241872 3.614563 3.609674 2.744536 3.629663 18 C 2.536185 6.237510 9.954121 4.363762 5.632692 19 C 6.530945 2.334156 2.342795 4.862820 4.386411 20 C 7.387508 4.108576 2.353183 4.131898 4.601753 21 C 5.927765 3.531199 5.813435 4.191330 1.341984 22 C 1.717087 5.994493 10.133610 5.113844 5.846545 23 C 7.486019 3.589340 1.339051 4.988947 4.895540 24 C 3.984184 7.608521 11.105655 5.143460 6.575810 25 C 7.091305 5.150879 6.302538 4.039186 2.087819 26 C 4.712210 8.711647 12.413313 6.524685 7.753834 27 C 4.967133 8.001367 11.024528 4.821946 6.575544 28 C 6.085795 9.976390 13.509503 7.435460 8.754283 29 C 6.286279 9.360143 12.239945 5.990086 7.726034 30 C 6.763712 10.269454 13.432745 7.207895 8.743566 31 C 8.195602 11.661062 14.692516 8.434396 9.979286 32 H 2.780063 2.385509 6.064977 3.302415 4.078474 33 H 3.339758 3.898904 7.421390 2.560745 2.075090 34 H 3.322114 2.307352 6.397364 3.349850 2.059538 35 H 4.385144 4.997589 6.963325 2.516118 5.191651 36 H 4.794232 3.979476 5.480740 3.095342 5.152739 37 H 3.836545 4.676228 7.098077 3.839075 5.928339 38 H 5.209738 4.580992 6.364573 0.972290 2.492701 39 H 6.446265 4.490478 4.494808 2.323298 3.870456 40 H 6.937739 2.571416 2.606653 5.834597 5.070313 41 H 8.340397 5.191427 2.595570 4.751840 5.414042 42 H 5.801113 3.097582 5.820400 4.844242 2.129021 43 H 2.454607 6.801171 11.090880 6.153116 6.660131 44 H 8.040615 6.154521 6.757731 4.641763 3.128502 45 H 4.447791 8.705707 12.659866 7.039019 8.048855 46 H 4.889546 7.363834 10.092876 3.864650 5.861438 47 H 6.789965 10.845338 14.507986 8.483657 9.690500 48 H 7.106667 9.822359 12.349221 6.127826 7.988387 6 7 8 9 10 6 N 0.000000 7 N 5.121813 0.000000 8 N 6.964970 2.256122 0.000000 9 N 7.608765 10.655492 12.722002 0.000000 10 C 3.195928 2.982547 4.421959 10.311343 0.000000 11 C 2.488347 4.473782 5.861447 10.036095 1.558918 12 C 3.528829 2.427909 3.602809 10.310082 1.548845 13 C 4.646944 3.363323 4.198163 11.761068 1.535929 14 C 3.029322 5.405036 6.924158 10.111808 2.552271 15 C 1.295592 4.928676 6.478725 8.865632 2.544698 16 C 5.504942 4.192105 4.362496 12.865841 2.575323 17 C 5.470288 3.664813 4.528345 12.151157 2.546785 18 C 1.378549 6.013129 7.780650 6.865787 4.402713 19 C 6.837843 5.089860 4.836100 14.165628 3.864745 20 C 6.809663 4.652807 4.986151 13.508531 3.841014 21 C 6.030317 2.199810 1.321419 12.254489 3.531821 22 C 2.312847 6.490443 7.962308 7.771449 4.785394 23 C 7.377150 5.258671 5.110340 14.434664 4.329455 24 C 2.455484 6.715991 8.641003 5.390403 5.502314 25 C 6.431183 1.322214 1.354708 11.759659 4.084251 26 C 3.734872 7.945928 9.785770 4.831994 6.806066 27 C 2.833242 6.435726 8.537347 4.834921 5.525469 28 C 4.871060 8.785963 10.706645 3.509047 7.895128 29 C 4.216241 7.442460 9.574744 3.511966 6.817210 30 C 5.065679 8.563186 10.612054 2.595417 7.902027 31 C 6.467326 9.690513 11.755248 1.159536 9.222263 32 H 3.326910 4.964705 5.975089 10.935296 2.142043 33 H 2.936165 2.715480 4.201363 9.316541 2.161850 34 H 3.957974 3.303872 3.918313 10.946915 2.197092 35 H 2.795675 5.325165 7.103167 9.321136 2.823317 36 H 4.062468 5.509093 6.830695 11.069836 2.769255 37 H 3.273248 6.411136 7.882494 10.185876 3.500097 38 H 3.756156 2.001382 4.092850 9.610897 1.934247 39 H 5.236988 3.572335 4.858633 11.445100 2.706873 40 H 7.574281 5.905844 5.351405 15.008546 4.727035 41 H 7.550151 5.245224 5.600191 13.917830 4.710083 42 H 6.351558 3.227485 2.150391 12.850334 3.920034 43 H 3.354874 7.336285 8.706464 7.738174 5.801574 44 H 7.157111 2.100975 2.148626 11.960671 4.924213 45 H 4.091571 8.405195 10.096574 5.634337 7.117407 46 H 2.458065 5.626296 7.795115 5.655193 4.718241 47 H 5.835740 9.765853 11.626192 3.488179 8.885234 48 H 4.848432 7.527477 9.715812 3.493030 7.128418 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863944 4.489798 17 C 3.555958 3.645979 1.394717 3.616386 4.904883 18 C 3.670941 4.385944 5.882260 4.290346 2.217115 19 C 4.451207 4.387506 2.448527 4.884605 5.827833 20 C 4.733974 4.805459 2.437880 4.682197 6.159808 21 C 4.826383 2.529662 3.451432 6.031448 5.402816 22 C 3.915480 4.530427 6.172730 4.771732 2.436427 23 C 5.072797 5.079145 2.793635 5.204048 6.524029 24 C 4.935869 5.490865 7.009856 5.344595 3.583562 25 C 5.611927 3.472436 4.080328 6.529029 6.168006 26 C 6.158718 6.669432 8.315889 6.586324 4.723247 27 C 5.211496 5.672466 6.991387 5.420225 4.117480 28 C 7.349478 7.778493 9.410138 7.667380 5.971332 29 C 6.572349 6.939377 8.257699 6.687191 5.502445 30 C 7.529361 7.897867 9.386773 7.713451 6.299076 31 C 8.909713 9.220006 10.687371 9.026546 7.716495 32 H 1.094018 2.828865 2.627415 2.153141 2.111453 33 H 2.842764 1.091827 3.461257 4.173570 2.617414 34 H 2.742322 1.089221 2.867183 4.223691 3.050074 35 H 2.163913 4.176492 3.550957 1.090368 2.747182 36 H 2.171226 4.247187 2.714189 1.092635 3.446216 37 H 2.164487 4.705740 4.023705 1.092572 2.726996 38 H 3.221839 2.417876 2.722721 3.769854 3.749320 39 H 3.734435 3.886458 2.127910 3.601461 4.925731 40 H 5.168283 5.065819 3.424042 5.673241 6.472391 41 H 5.612471 5.716069 3.422343 5.377186 7.015080 42 H 4.980533 2.865937 3.743292 6.268891 5.552628 43 H 4.951116 5.401032 7.171639 5.816148 3.496374 44 H 6.468723 4.455439 4.879420 7.253232 7.020774 45 H 6.341744 6.891247 8.599826 6.866366 4.849569 46 H 4.559772 5.025155 6.126392 4.693559 3.710010 47 H 8.288352 8.705793 10.403387 8.627839 6.867910 48 H 7.036806 7.339214 8.491996 7.036310 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621687 6.789945 0.000000 19 C 1.383619 2.782381 7.983393 0.000000 20 C 2.754798 1.390326 8.128120 2.423525 0.000000 21 C 3.487646 4.161120 6.813688 4.212252 4.793788 22 C 6.644310 7.271889 1.367388 7.998520 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888423 7.760681 1.475648 9.242654 9.133606 25 C 4.662732 4.193658 7.295974 5.277357 4.855287 26 C 9.112951 9.125328 2.510953 10.478901 10.492748 27 C 8.055407 7.514507 2.481610 9.363035 8.893300 28 C 10.298853 10.110879 3.780989 11.657801 11.491550 29 C 9.372038 8.678051 3.761301 10.661661 10.045537 30 C 10.417466 9.913671 4.270407 11.743419 11.291778 31 C 11.764015 11.132008 5.706262 13.075040 12.499813 32 H 2.754740 3.832053 4.311445 3.978484 4.800760 33 H 4.136268 4.474364 3.591159 5.461129 5.727017 34 H 2.925697 4.169655 4.659778 4.208705 5.169073 35 H 4.587822 3.832103 4.098127 5.611679 4.994790 36 H 3.412835 2.987121 5.353032 4.197493 3.843638 37 H 4.583985 4.616379 4.323894 5.549636 5.573298 38 H 4.000692 2.892916 4.896597 5.052337 4.206133 39 H 3.348493 1.083079 6.577577 3.865397 2.147660 40 H 2.151835 3.864705 8.638628 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383811 4.640795 7.060571 4.035272 5.154162 43 H 7.560145 8.308709 2.211072 8.903832 9.563798 44 H 5.548154 4.734376 8.026711 6.045166 5.287505 45 H 9.254169 9.528921 2.741254 10.620367 10.868866 46 H 7.274299 6.540508 2.666888 8.539906 7.911084 47 H 11.240563 11.147392 4.656993 12.607112 12.525799 48 H 9.695878 8.747335 4.628862 10.931733 10.082737 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793717 8.833708 0.000000 24 C 7.811170 2.540008 9.774898 0.000000 25 C 2.087925 7.700471 5.339133 7.992467 0.000000 26 C 8.931674 3.037012 11.082745 1.399785 9.188715 27 C 7.878825 3.763279 9.707788 1.399728 7.698400 28 C 9.957206 4.417220 12.178448 2.421144 10.001346 29 C 9.021423 4.947070 10.936432 2.420534 8.646672 30 C 9.999469 5.212815 12.114631 2.794989 9.757145 31 C 11.228790 6.624937 13.385371 4.230869 10.833782 32 H 4.830910 4.224761 4.834279 5.692924 5.969448 33 H 3.244510 3.825842 6.113913 4.578371 3.881780 34 H 2.647959 4.482018 5.158035 5.913693 4.134851 35 H 6.334696 4.872573 5.753844 4.900582 6.506169 36 H 6.022776 5.793862 4.352255 6.403384 6.492628 37 H 6.910360 4.664221 5.962946 5.391202 7.550669 38 H 3.711069 5.643517 5.102303 5.563310 3.195961 39 H 4.619205 7.250470 3.371472 7.377850 4.220337 40 H 4.692915 8.503458 2.160548 9.962305 5.997877 41 H 5.606977 9.411278 2.142773 9.805369 5.342052 42 H 1.080417 6.904655 4.870597 8.178519 3.147411 43 H 7.598915 1.079762 9.802713 2.944436 8.502116 44 H 3.131663 8.541816 5.902463 8.587377 1.080221 45 H 9.148727 2.750420 11.338872 2.161119 9.630533 46 H 7.193454 4.020111 8.789915 2.144556 6.896642 47 H 10.856442 5.083088 13.175904 3.404638 10.961709 48 H 9.290716 5.885382 11.076357 3.404059 8.677751 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435881 32 H 6.807959 6.138672 8.075137 7.516939 8.387214 33 H 5.718873 4.781693 6.787715 6.016425 6.916947 34 H 6.978583 6.316716 8.182721 7.624208 8.468808 35 H 6.199240 4.730659 7.145892 5.910383 7.024109 36 H 7.666257 6.397429 8.729711 7.633917 8.718040 37 H 6.498524 5.637228 7.608783 6.883649 7.779326 38 H 6.920270 5.145028 7.755576 6.216060 7.451791 39 H 8.770521 6.954161 9.648411 8.025154 9.319317 40 H 11.140757 10.190207 12.368406 11.516031 12.542556 41 H 11.187058 9.438280 12.113412 10.512168 11.808690 42 H 9.231415 8.412779 10.340141 9.614003 10.515550 43 H 2.935190 4.300481 4.264965 5.302323 5.289532 44 H 9.786359 8.143419 10.491176 8.971850 10.120325 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229755 3.324489 0.000000 34 H 9.832272 2.600317 1.779572 0.000000 35 H 8.272763 3.058828 4.255712 4.717504 0.000000 36 H 10.003928 2.497820 4.736508 4.539454 1.776682 37 H 9.097617 2.479703 4.891963 4.857301 1.774825 38 H 8.616296 4.034446 2.553444 3.474544 3.463091 39 H 10.468849 4.281071 4.507419 4.623640 3.497840 40 H 13.900825 4.514714 6.141011 4.682635 6.493139 41 H 12.953333 5.773580 6.576043 6.170922 5.545563 42 H 11.793745 4.750619 3.640969 2.545056 6.731808 43 H 6.630676 5.161703 4.657643 5.256097 5.930990 44 H 11.101036 6.907146 4.770757 5.186336 7.115285 45 H 4.585070 6.837371 5.980140 7.034214 6.637966 46 H 4.601957 5.569607 4.236572 5.782494 3.917376 47 H 2.672987 8.953391 7.704741 9.042223 8.149802 48 H 2.675109 8.045873 6.467034 8.129020 6.150897 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967237 4.805640 0.000000 39 H 3.106209 4.656185 2.418281 0.000000 40 H 5.015886 6.213978 6.027254 4.947688 0.000000 41 H 4.496402 6.265185 4.757435 2.498574 4.295687 42 H 6.249200 7.040896 4.525801 5.268869 4.283327 43 H 6.834163 5.632788 6.630872 8.308566 9.340945 44 H 7.179355 8.307597 3.721486 4.599626 6.795816 45 H 7.954345 6.669002 7.476451 9.284420 11.194585 46 H 5.593542 5.068736 4.187132 5.924875 9.419207 47 H 9.702689 8.500482 8.802330 10.710314 13.280694 48 H 7.897267 7.324930 6.270190 7.989289 11.843329 41 42 43 44 45 41 H 0.000000 42 H 6.057148 0.000000 43 H 10.454122 7.573251 0.000000 44 H 5.576986 4.162660 9.346187 0.000000 45 H 11.632316 9.326075 2.300787 10.309555 0.000000 46 H 8.412648 7.795585 4.762608 7.313062 4.292191 47 H 13.167652 11.193209 4.724825 11.460960 2.458078 48 H 10.446754 9.977163 6.318511 8.879789 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778050167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356214901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 4.39D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000001503 -0.000000928 2 9 0.000000053 -0.000000900 -0.000000433 3 9 0.000000113 0.000000779 -0.000000358 4 8 -0.000000053 0.000000662 0.000000257 5 7 -0.000000258 -0.000000522 0.000001484 6 7 -0.000000462 -0.000000243 -0.000000436 7 7 0.000000193 -0.000000028 0.000001159 8 7 0.000000265 -0.000000586 0.000002457 9 7 -0.000000023 0.000000841 0.000000509 10 6 0.000000124 0.000000045 -0.000000188 11 6 0.000000016 -0.000000138 -0.000000769 12 6 0.000000083 -0.000000788 0.000000525 13 6 0.000000047 0.000000260 0.000000151 14 6 0.000000047 0.000000477 -0.000001335 15 6 0.000000304 -0.000000462 -0.000000885 16 6 -0.000000106 -0.000000359 -0.000000394 17 6 -0.000000020 0.000000969 -0.000000075 18 6 -0.000000145 -0.000000617 -0.000000726 19 6 0.000000092 -0.000000106 -0.000000424 20 6 -0.000000105 0.000001100 -0.000000148 21 6 -0.000000173 -0.000000184 0.000001306 22 6 -0.000000054 -0.000001253 -0.000000454 23 6 -0.000000192 0.000000493 -0.000000215 24 6 0.000000181 -0.000000292 -0.000000235 25 6 -0.000000370 0.000000312 0.000002222 26 6 0.000000200 -0.000000539 -0.000000371 27 6 0.000000040 0.000000443 -0.000000226 28 6 -0.000000031 -0.000000253 -0.000000353 29 6 0.000000224 0.000000689 0.000000249 30 6 0.000000019 0.000000347 0.000000084 31 6 -0.000000219 0.000000634 0.000000436 32 1 0.000000029 -0.000000561 -0.000001045 33 1 0.000000034 -0.000000583 0.000000619 34 1 0.000000016 -0.000001029 0.000000277 35 1 -0.000000066 0.000000890 -0.000001091 36 1 -0.000000026 0.000000675 -0.000001415 37 1 0.000000010 0.000000302 -0.000001883 38 1 -0.000000026 0.000000761 0.000000677 39 1 0.000000025 0.000001423 0.000000024 40 1 0.000000054 -0.000000550 -0.000000599 41 1 -0.000000041 0.000001689 -0.000000079 42 1 0.000000208 -0.000001157 0.000001077 43 1 0.000000125 -0.000001768 -0.000000591 44 1 -0.000000010 0.000000600 0.000002449 45 1 0.000000000 -0.000001177 -0.000000558 46 1 -0.000000068 0.000000666 0.000000042 47 1 -0.000000052 -0.000000630 -0.000000259 48 1 -0.000000042 0.000001171 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000610 RMS 0.000000149 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 200 234 DE= -6.37D-12 DEPred=-3.04D-11 R= 2.10D-01 Trust test= 2.10D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00260 0.00360 0.00425 0.00517 0.00563 Eigenvalues --- 0.00821 0.01112 0.01242 0.01531 0.01673 Eigenvalues --- 0.01842 0.01862 0.01971 0.02006 0.02106 Eigenvalues --- 0.02150 0.02166 0.02178 0.02184 0.02201 Eigenvalues --- 0.02214 0.02221 0.02234 0.02246 0.02275 Eigenvalues --- 0.02285 0.02294 0.02365 0.02474 0.02497 Eigenvalues --- 0.02526 0.03019 0.03402 0.03918 0.04817 Eigenvalues --- 0.05079 0.05262 0.05401 0.05604 0.05686 Eigenvalues --- 0.05774 0.06117 0.06491 0.06852 0.08070 Eigenvalues --- 0.08290 0.08444 0.09258 0.09423 0.12415 Eigenvalues --- 0.13513 0.14274 0.15277 0.15682 0.15713 Eigenvalues --- 0.15907 0.15968 0.15989 0.15996 0.16006 Eigenvalues --- 0.16024 0.16038 0.16117 0.16493 0.16915 Eigenvalues --- 0.17611 0.19240 0.21062 0.21897 0.21928 Eigenvalues --- 0.22530 0.22799 0.22834 0.23481 0.23825 Eigenvalues --- 0.24242 0.24255 0.24551 0.24884 0.25302 Eigenvalues --- 0.25634 0.25901 0.26555 0.27030 0.27291 Eigenvalues --- 0.28328 0.29209 0.29927 0.31403 0.31438 Eigenvalues --- 0.32467 0.33164 0.34020 0.34083 0.34424 Eigenvalues --- 0.34564 0.34637 0.34832 0.34859 0.35287 Eigenvalues --- 0.35426 0.35494 0.35532 0.35642 0.35648 Eigenvalues --- 0.35772 0.35885 0.36127 0.36354 0.36736 Eigenvalues --- 0.37573 0.38960 0.41783 0.42510 0.42771 Eigenvalues --- 0.43034 0.44006 0.44223 0.46001 0.46289 Eigenvalues --- 0.46809 0.47173 0.47523 0.47860 0.48373 Eigenvalues --- 0.48920 0.49494 0.49812 0.50864 0.51674 Eigenvalues --- 0.52980 0.53602 0.55234 0.56344 0.61237 Eigenvalues --- 0.63758 0.66842 1.28107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.36797037D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59806943D-03 Quartic linear search produced a step of -0.39043. Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 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1.87699 0.00000 -0.00000 0.00000 0.00000 1.87699 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 -0.00000 0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 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-3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 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 0.000013 0.000004 NO Predicted change in Energy=-2.766520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749452 -1.719695 2.594762 2 9 0 -3.548501 -0.954851 1.778524 3 9 0 -6.994535 -0.945073 -1.382994 4 8 0 -0.814696 0.222593 -1.278030 5 7 0 -2.097950 2.014384 0.698588 6 7 0 1.549813 -1.063093 0.252809 7 7 0 -1.832690 2.723073 -0.422906 8 7 0 -3.638133 3.568442 0.633414 9 7 0 8.612159 1.019676 -1.665176 10 6 0 -1.509664 -0.228785 -0.144030 11 6 0 -0.881543 -1.592050 0.276917 12 6 0 -1.347333 0.810979 0.992393 13 6 0 -2.997375 -0.431836 -0.467396 14 6 0 -0.813227 -2.562898 -0.906253 15 6 0 0.483072 -1.423734 0.893557 16 6 0 -3.942579 -0.781208 0.494756 17 6 0 -3.470310 -0.266412 -1.769010 18 6 0 2.649740 -0.992352 1.080790 19 6 0 -5.287165 -0.959098 0.221182 20 6 0 -4.810823 -0.435674 -2.096705 21 6 0 -3.181652 2.524958 1.303424 22 6 0 2.404300 -1.311070 2.387667 23 6 0 -5.698479 -0.778907 -1.090274 24 6 0 3.943159 -0.575761 0.505414 25 6 0 -2.782862 3.642504 -0.414566 26 6 0 5.141578 -0.713946 1.215410 27 6 0 3.975171 -0.026267 -0.781548 28 6 0 6.343819 -0.303467 0.662340 29 6 0 5.172811 0.385601 -1.344647 30 6 0 6.363291 0.250375 -0.622604 31 6 0 7.607162 0.675815 -1.200134 32 1 0 -1.539509 -2.010877 1.044081 33 1 0 -0.290323 1.069774 1.080937 34 1 0 -1.705015 0.422713 1.945134 35 1 0 -0.146055 -2.170483 -1.674235 36 1 0 -1.805644 -2.709189 -1.339333 37 1 0 -0.434479 -3.531943 -0.572761 38 1 0 -0.993027 1.173789 -1.371704 39 1 0 -2.753570 -0.004774 -2.537704 40 1 0 -5.985368 -1.226428 1.003857 41 1 0 -5.166840 -0.304927 -3.111209 42 1 0 -3.589779 2.111634 2.214410 43 1 0 3.087498 -1.316017 3.223791 44 1 0 -2.853494 4.391701 -1.189546 45 1 0 5.144367 -1.157856 2.205032 46 1 0 3.046711 0.073281 -1.331498 47 1 0 7.268790 -0.414852 1.216642 48 1 0 5.191325 0.813048 -2.340795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441129 0.000000 3 F 8.740246 4.676584 0.000000 4 O 4.606252 4.266449 6.290061 0.000000 5 N 5.064240 3.476596 6.088342 2.960451 0.000000 6 N 2.560556 5.322813 8.700326 3.096347 4.793305 7 N 5.959191 4.617080 6.404819 2.831951 1.352905 8 N 7.145781 4.666850 5.975212 4.777040 2.188951 9 N 9.352721 12.792165 15.732412 9.468412 11.012869 10 C 3.850636 2.894864 5.668501 1.404521 2.467366 11 C 2.837048 3.126262 6.367303 2.390661 3.829337 12 C 3.656283 2.929385 6.373152 2.405144 1.448424 13 C 5.007404 2.370957 4.132677 2.418572 2.855254 14 C 3.925565 4.156389 6.407278 2.810193 5.017723 15 C 1.747183 4.154106 7.831118 3.018342 4.303527 16 C 5.225508 1.354072 3.587092 3.732832 3.355524 17 C 6.241869 3.614563 3.609674 2.744535 3.629662 18 C 2.536185 6.237502 9.954120 4.363765 5.632683 19 C 6.530937 2.334156 2.342795 4.862819 4.386411 20 C 7.387504 4.108576 2.353183 4.131897 4.601752 21 C 5.927749 3.531199 5.813436 4.191332 1.341984 22 C 1.717087 5.994480 10.133605 5.113844 5.846529 23 C 7.486012 3.589341 1.339051 4.988946 4.895540 24 C 3.984185 7.608515 11.105658 5.143465 6.575802 25 C 7.091296 5.150875 6.302532 4.039188 2.087819 26 C 4.712209 8.711637 12.413314 6.524688 7.753817 27 C 4.967135 8.001367 11.024536 4.821956 6.575551 28 C 6.085795 9.976380 13.509505 7.435464 8.754269 29 C 6.286280 9.360144 12.239954 5.990096 7.726041 30 C 6.763713 10.269450 13.432751 7.207903 8.743563 31 C 8.195602 11.661059 14.692524 8.434404 9.979284 32 H 2.780061 2.385508 6.064976 3.302415 4.078475 33 H 3.339750 3.898905 7.421389 2.560743 2.075090 34 H 3.322098 2.307354 6.397366 3.349850 2.059537 35 H 4.385142 4.997594 6.963341 2.516123 5.191657 36 H 4.794237 3.979483 5.480748 3.095333 5.152738 37 H 3.836553 4.676225 7.098078 3.839077 5.928340 38 H 5.209734 4.580992 6.364574 0.972290 2.492702 39 H 6.446264 4.490478 4.494808 2.323296 3.870455 40 H 6.937729 2.571416 2.606653 5.834596 5.070313 41 H 8.340394 5.191427 2.595570 4.751839 5.414041 42 H 5.801092 3.097584 5.820407 4.844244 2.129021 43 H 2.454607 6.801156 11.090873 6.153116 6.660113 44 H 8.040606 6.154517 6.757721 4.641765 3.128502 45 H 4.447790 8.705692 12.659864 7.039020 8.048829 46 H 4.889548 7.363839 10.092885 3.864664 5.861457 47 H 6.789964 10.845326 14.507987 8.483660 9.690480 48 H 7.106669 9.822363 12.349233 6.127838 7.988404 6 7 8 9 10 6 N 0.000000 7 N 5.121813 0.000000 8 N 6.964967 2.256122 0.000000 9 N 7.608766 10.655499 12.722004 0.000000 10 C 3.195928 2.982547 4.421960 10.311346 0.000000 11 C 2.488347 4.473782 5.861447 10.036096 1.558918 12 C 3.528823 2.427910 3.602809 10.310079 1.548845 13 C 4.646945 3.363321 4.198164 11.761074 1.535929 14 C 3.029323 5.405037 6.924161 10.111810 2.552272 15 C 1.295592 4.928675 6.478721 8.865632 2.544698 16 C 5.504941 4.192102 4.362496 12.865844 2.575323 17 C 5.470292 3.664808 4.528346 12.151168 2.546784 18 C 1.378549 6.013125 7.780639 6.865787 4.402711 19 C 6.837843 5.089856 4.836100 14.165632 3.864744 20 C 6.809667 4.652802 4.986150 13.508542 3.841014 21 C 6.030313 2.199810 1.321419 12.254487 3.531822 22 C 2.312847 6.490433 7.962289 7.771450 4.785390 23 C 7.377152 5.258666 5.110340 14.434673 4.329455 24 C 2.455485 6.715989 8.640995 5.390403 5.502314 25 C 6.431183 1.322215 1.354708 11.759667 4.084251 26 C 3.734874 7.945917 9.785750 4.831993 6.806063 27 C 2.833242 6.435739 8.537356 4.834921 5.525474 28 C 4.871061 8.785954 10.706628 3.509047 7.895126 29 C 4.216241 7.442474 9.574755 3.511966 6.817216 30 C 5.065680 8.563190 10.612052 2.595417 7.902029 31 C 6.467327 9.690518 11.755248 1.159536 9.222265 32 H 3.326909 4.964705 5.975088 10.935296 2.142043 33 H 2.936157 2.715481 4.201363 9.316535 2.161849 34 H 3.957966 3.303872 3.918312 10.946907 2.197093 35 H 2.795672 5.325171 7.103176 9.321133 2.823322 36 H 4.062467 5.509087 6.830695 11.069834 2.769252 37 H 3.273255 6.411137 7.882495 10.185886 3.500098 38 H 3.756157 2.001383 4.092853 9.610904 1.934247 39 H 5.236994 3.572330 4.858633 11.445113 2.706872 40 H 7.574279 5.905840 5.351404 15.008548 4.727035 41 H 7.550157 5.245218 5.600190 13.917845 4.710083 42 H 6.351550 3.227485 2.150390 12.850326 3.920036 43 H 3.354874 7.336273 8.706441 7.738174 5.801568 44 H 7.157114 2.100975 2.148626 11.960685 4.924213 45 H 4.091573 8.405176 10.096543 5.634336 7.117401 46 H 2.458064 5.626321 7.795138 5.655194 4.718250 47 H 5.835742 9.765840 11.626167 3.488178 8.885230 48 H 4.848432 7.527501 9.715835 3.493031 7.128426 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908091 3.082941 0.000000 15 C 1.506900 2.890345 3.866466 2.493472 0.000000 16 C 3.174092 3.085126 1.393272 3.863948 4.489796 17 C 3.555960 3.645978 1.394717 3.616392 4.904884 18 C 3.670942 4.385934 5.882259 4.290349 2.217115 19 C 4.451207 4.387507 2.448527 4.884610 5.827831 20 C 4.733976 4.805458 2.437880 4.682204 6.159809 21 C 4.826383 2.529662 3.451434 6.031450 5.402810 22 C 3.915480 4.530413 6.172725 4.771736 2.436427 23 C 5.072799 5.079145 2.793635 5.204054 6.524029 24 C 4.935870 5.490857 7.009856 5.344598 3.583563 25 C 5.611927 3.472435 4.080326 6.529031 6.168005 26 C 6.158720 6.669416 8.315887 6.586333 4.723248 27 C 5.211497 5.672469 6.991393 5.420221 4.117481 28 C 7.349480 7.778480 9.410137 7.667387 5.971333 29 C 6.572350 6.939379 8.257706 6.687188 5.502446 30 C 7.529362 7.897862 9.386776 7.713454 6.299077 31 C 8.909714 9.220002 10.687375 9.026548 7.716496 32 H 1.094018 2.828865 2.627413 2.153141 2.111452 33 H 2.842762 1.091827 3.461256 4.173566 2.617409 34 H 2.742321 1.089221 2.867185 4.223692 3.050066 35 H 2.163913 4.176493 3.550968 1.090368 2.747179 36 H 2.171226 4.247185 2.714191 1.092635 3.446217 37 H 2.164487 4.705740 4.023704 1.092572 2.727001 38 H 3.221839 2.417875 2.722722 3.769854 3.749320 39 H 3.734438 3.886456 2.127910 3.601467 4.925734 40 H 5.168283 5.065819 3.424042 5.673246 6.472388 41 H 5.612473 5.716068 3.422344 5.377194 7.015083 42 H 4.980532 2.865936 3.743296 6.268894 5.552621 43 H 4.951116 5.401017 7.171633 5.816153 3.496374 44 H 6.468723 4.455439 4.879417 7.253233 7.020774 45 H 6.341746 6.891225 8.599822 6.866379 4.849570 46 H 4.559771 5.025166 6.126402 4.693549 3.710010 47 H 8.288354 8.705776 10.403385 8.627849 6.867911 48 H 7.036806 7.339224 8.492006 7.036303 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621683 6.789947 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754798 1.390326 8.128122 2.423525 0.000000 21 C 3.487648 4.161121 6.813675 4.212254 4.793790 22 C 6.644302 7.271886 1.367388 7.998512 8.540136 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888421 7.760685 1.475649 9.242653 9.133611 25 C 4.662728 4.193654 7.295968 5.277352 4.855281 26 C 9.112946 9.125332 2.510954 10.478897 10.492751 27 C 8.055411 7.514516 2.481610 9.363040 8.893309 28 C 10.298850 10.110884 3.780989 11.657799 11.491555 29 C 9.372042 8.678062 3.761301 10.661667 10.045548 30 C 10.417467 9.913679 4.270408 11.743421 11.291787 31 C 11.764016 11.132017 5.706262 13.075043 12.499824 32 H 2.754739 3.832053 4.311445 3.978483 4.800759 33 H 4.136268 4.474362 3.591147 5.461129 5.727015 34 H 2.925699 4.169656 4.659763 4.208707 5.169075 35 H 4.587831 3.832119 4.098125 5.611691 4.994807 36 H 3.412841 2.987122 5.353034 4.197501 3.843642 37 H 4.583983 4.616381 4.323906 5.549635 5.573300 38 H 4.000692 2.892916 4.896595 5.052337 4.206134 39 H 3.348493 1.083080 6.577581 3.865397 2.147660 40 H 2.151835 3.864704 8.638623 1.082374 3.408568 41 H 3.837791 2.163607 8.896310 3.398124 1.083080 42 H 3.383816 4.640799 7.060555 4.035278 5.154167 43 H 7.560135 8.308706 2.211073 8.903822 9.563794 44 H 5.548149 4.734370 8.026708 6.045159 5.287497 45 H 9.254161 9.528922 2.741254 10.620360 10.868868 46 H 7.274306 6.540519 2.666889 8.539914 7.911095 47 H 11.240557 11.147396 4.656993 12.607108 12.525803 48 H 9.695886 8.747348 4.628863 10.931742 10.082750 21 22 23 24 25 21 C 0.000000 22 C 6.862475 0.000000 23 C 4.793718 8.833703 0.000000 24 C 7.811159 2.540009 9.774900 0.000000 25 C 2.087925 7.700459 5.339127 7.992465 0.000000 26 C 8.931652 3.037011 11.082745 1.399785 9.188702 27 C 7.878831 3.763280 9.707795 1.399728 7.698414 28 C 9.957187 4.417219 12.178450 2.421144 10.001336 29 C 9.021429 4.947071 10.936440 2.420534 8.646688 30 C 9.999462 5.212816 12.114637 2.794989 9.757148 31 C 11.228786 6.624938 13.385379 4.230869 10.833788 32 H 4.830910 4.224759 4.834279 5.692923 5.969447 33 H 3.244510 3.825828 6.113913 4.578360 3.881781 34 H 2.647958 4.481999 5.158037 5.913680 4.134851 35 H 6.334704 4.872572 5.753860 4.900580 6.506177 36 H 6.022778 5.793867 4.352262 6.403385 6.492623 37 H 6.910360 4.664234 5.962946 5.391214 7.550670 38 H 3.711071 5.643512 5.102303 5.563311 3.195963 39 H 4.619206 7.250471 3.371472 7.377857 4.220333 40 H 4.692916 8.503448 2.160548 9.962302 5.997872 41 H 5.606979 9.411277 2.142773 9.805376 5.342045 42 H 1.080417 6.904630 4.870604 8.178504 3.147410 43 H 7.598891 1.079762 9.802706 2.944437 8.502100 44 H 3.131663 8.541806 5.902455 8.587378 1.080221 45 H 9.148694 2.750417 11.338869 2.161119 9.630510 46 H 7.193472 4.020113 8.789924 2.144556 6.896669 47 H 10.856415 5.083087 13.175905 3.404638 10.961692 48 H 9.290733 5.885384 11.076369 3.404059 8.677779 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807960 6.138672 8.075137 7.516939 8.387214 33 H 5.718854 4.781693 6.787698 6.016426 6.916939 34 H 6.978562 6.316715 8.182703 7.624206 8.468798 35 H 6.199243 4.730651 7.145894 5.910375 7.024107 36 H 7.666264 6.397422 8.729716 7.633911 8.718040 37 H 6.498544 5.637230 7.608802 6.883652 7.779337 38 H 6.920266 5.145037 7.755574 6.216070 7.451796 39 H 8.770528 6.954172 9.648419 8.025166 9.319328 40 H 11.140750 10.190210 12.368401 11.516035 12.542556 41 H 11.187065 9.438291 12.113420 10.512181 11.808702 42 H 9.231387 8.412780 10.340116 9.614004 10.515538 43 H 2.935188 4.300483 4.264963 5.302326 5.289533 44 H 9.786349 8.143437 10.491170 8.971870 10.120332 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229748 3.324490 0.000000 34 H 9.832263 2.600318 1.779572 0.000000 35 H 8.272760 3.058828 4.255708 4.717505 0.000000 36 H 10.003926 2.497824 4.736503 4.539456 1.776682 37 H 9.097627 2.479700 4.891962 4.857300 1.774825 38 H 8.616302 4.034446 2.553440 3.474543 3.463097 39 H 10.468861 4.281072 4.507416 4.623640 3.497858 40 H 13.900826 4.514713 6.141011 4.682637 6.493149 41 H 12.953346 5.773580 6.576040 6.170924 5.545581 42 H 11.793735 4.750619 3.640968 2.545054 6.731814 43 H 6.630676 5.161702 4.657628 5.256076 5.930990 44 H 11.101046 6.907144 4.770758 5.186336 7.115294 45 H 4.585070 6.837372 5.980115 7.034186 6.637974 46 H 4.601957 5.569606 4.236583 5.782501 3.917360 47 H 2.672986 8.953391 7.704721 9.042201 8.149806 48 H 2.675109 8.045873 6.467041 8.129025 6.150886 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967229 4.805642 0.000000 39 H 3.106207 4.656190 2.418280 0.000000 40 H 5.015896 6.213975 6.027255 4.947688 0.000000 41 H 4.496406 6.265189 4.757435 2.498574 4.295687 42 H 6.249205 7.040895 4.525803 5.268872 4.283333 43 H 6.834169 5.632802 6.630867 8.308566 9.340933 44 H 7.179350 8.307598 3.721488 4.599620 6.795809 45 H 7.954358 6.669029 7.476444 9.284426 11.194575 46 H 5.593528 5.068729 4.187149 5.924887 9.419214 47 H 9.702698 8.500504 8.802326 10.710321 13.280687 48 H 7.897256 7.324928 6.270206 7.989303 11.843337 41 42 43 44 45 41 H 0.000000 42 H 6.057153 0.000000 43 H 10.454120 7.573221 0.000000 44 H 5.576977 4.162659 9.346174 0.000000 45 H 11.632321 9.326037 2.300781 10.309535 0.000000 46 H 8.412659 7.795598 4.762612 7.313092 4.292191 47 H 13.167660 11.193177 4.724823 11.460948 2.458077 48 H 10.446769 9.977175 6.318514 8.879822 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832807 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781007671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359172361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3339 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2979 209. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 -0.000001336 -0.000000829 2 9 0.000000022 -0.000000994 -0.000000409 3 9 -0.000000050 0.000000729 -0.000000371 4 8 0.000000087 0.000000697 0.000000255 5 7 0.000000108 -0.000000568 0.000000785 6 7 0.000000191 -0.000000055 -0.000000623 7 7 -0.000000278 0.000000172 0.000001772 8 7 -0.000000276 -0.000000235 0.000001773 9 7 0.000000031 0.000000959 0.000000467 10 6 -0.000000046 0.000000117 -0.000000033 11 6 -0.000000072 -0.000000227 -0.000000844 12 6 0.000000055 -0.000000375 0.000000623 13 6 -0.000000037 0.000000303 -0.000000211 14 6 -0.000000003 0.000000514 -0.000001309 15 6 -0.000000119 -0.000000657 -0.000000664 16 6 0.000000085 -0.000000250 -0.000000359 17 6 -0.000000015 0.000000895 -0.000000018 18 6 0.000000099 -0.000000525 -0.000000333 19 6 0.000000017 -0.000000162 -0.000000354 20 6 0.000000059 0.000001149 -0.000000112 21 6 0.000000280 -0.000000784 0.000001673 22 6 0.000000093 -0.000001430 -0.000000848 23 6 -0.000000016 0.000000591 -0.000000362 24 6 -0.000000115 -0.000000285 -0.000000346 25 6 0.000000283 0.000000261 0.000002108 26 6 -0.000000071 -0.000000698 -0.000000354 27 6 -0.000000026 0.000000336 0.000000040 28 6 0.000000081 -0.000000427 -0.000000137 29 6 -0.000000124 0.000000775 0.000000190 30 6 0.000000046 0.000000371 0.000000097 31 6 -0.000000042 0.000000599 0.000000349 32 1 -0.000000050 -0.000000593 -0.000001075 33 1 -0.000000044 -0.000000554 0.000000697 34 1 0.000000023 -0.000001155 0.000000293 35 1 -0.000000031 0.000000934 -0.000001168 36 1 -0.000000003 0.000000693 -0.000001351 37 1 0.000000046 0.000000319 -0.000001863 38 1 -0.000000055 0.000000721 0.000000637 39 1 -0.000000084 0.000001355 0.000000122 40 1 -0.000000014 -0.000000575 -0.000000505 41 1 -0.000000044 0.000001679 -0.000000035 42 1 -0.000000080 -0.000001305 0.000001329 43 1 -0.000000005 -0.000001786 -0.000000763 44 1 -0.000000029 0.000000635 0.000002516 45 1 0.000000041 -0.000001223 -0.000000688 46 1 0.000000008 0.000000769 0.000000087 47 1 0.000000026 -0.000000704 -0.000000278 48 1 -0.000000038 0.000001328 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002516 RMS 0.000000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000091 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -8.73D-11 DEPred=-2.77D-11 R= 3.16D+00 Trust test= 3.16D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00260 0.00360 0.00425 0.00517 0.00563 Eigenvalues --- 0.00821 0.01112 0.01242 0.01531 0.01673 Eigenvalues --- 0.01842 0.01862 0.01971 0.02006 0.02106 Eigenvalues --- 0.02150 0.02166 0.02178 0.02184 0.02201 Eigenvalues --- 0.02214 0.02221 0.02234 0.02246 0.02275 Eigenvalues --- 0.02285 0.02294 0.02365 0.02474 0.02497 Eigenvalues --- 0.02526 0.03019 0.03402 0.03918 0.04817 Eigenvalues --- 0.05079 0.05262 0.05401 0.05604 0.05686 Eigenvalues --- 0.05774 0.06117 0.06491 0.06852 0.08070 Eigenvalues --- 0.08290 0.08444 0.09258 0.09423 0.12415 Eigenvalues --- 0.13513 0.14274 0.15277 0.15682 0.15713 Eigenvalues --- 0.15907 0.15968 0.15989 0.15996 0.16006 Eigenvalues --- 0.16024 0.16038 0.16117 0.16493 0.16915 Eigenvalues --- 0.17611 0.19240 0.21062 0.21897 0.21928 Eigenvalues --- 0.22530 0.22799 0.22834 0.23481 0.23825 Eigenvalues --- 0.24242 0.24255 0.24551 0.24884 0.25302 Eigenvalues --- 0.25634 0.25901 0.26555 0.27030 0.27291 Eigenvalues --- 0.28328 0.29209 0.29927 0.31403 0.31438 Eigenvalues --- 0.32467 0.33164 0.34020 0.34083 0.34424 Eigenvalues --- 0.34564 0.34637 0.34832 0.34859 0.35287 Eigenvalues --- 0.35426 0.35494 0.35532 0.35642 0.35648 Eigenvalues --- 0.35772 0.35885 0.36127 0.36354 0.36736 Eigenvalues --- 0.37573 0.38960 0.41783 0.42510 0.42771 Eigenvalues --- 0.43034 0.44006 0.44223 0.46001 0.46289 Eigenvalues --- 0.46809 0.47173 0.47523 0.47860 0.48373 Eigenvalues --- 0.48920 0.49494 0.49812 0.50864 0.51674 Eigenvalues --- 0.52980 0.53602 0.55234 0.56344 0.61237 Eigenvalues --- 0.63758 0.66842 1.28107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.06417687D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59806942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 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2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 -0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82729 -0.00000 0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74197 0.00000 0.00000 -0.00000 -0.00000 -0.74198 D7 1.37386 -0.00000 0.00000 -0.00000 -0.00000 1.37385 D8 3.03543 0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03351 -0.00000 0.00000 0.00000 0.00000 -1.03351 D11 1.04953 -0.00000 0.00000 0.00000 0.00000 1.04953 D12 3.11568 0.00000 0.00000 0.00000 0.00000 3.11568 D13 1.96260 -0.00000 0.00000 0.00001 0.00001 1.96260 D14 -2.23755 -0.00000 0.00000 0.00001 0.00001 -2.23754 D15 -0.17140 0.00000 0.00000 0.00001 0.00001 -0.17139 D16 -0.01814 0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.02636 0.00000 0.00000 -0.00000 -0.00000 -3.02637 D19 0.11948 -0.00000 0.00000 -0.00001 -0.00001 0.11947 D20 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D21 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D22 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12672 -0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D26 0.01559 -0.00000 0.00000 -0.00000 -0.00000 0.01559 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00833 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90220 0.00000 0.00000 0.00000 0.00000 -0.90220 D31 1.26400 -0.00000 0.00000 -0.00000 -0.00000 1.26400 D32 -2.97265 0.00000 0.00000 0.00000 0.00000 -2.97265 D33 -2.97259 -0.00000 0.00000 -0.00000 -0.00000 -2.97259 D34 -0.80639 -0.00000 0.00000 -0.00000 -0.00000 -0.80639 D35 1.24014 -0.00000 0.00000 0.00000 0.00000 1.24014 D36 1.19359 0.00000 0.00000 0.00000 0.00000 1.19359 D37 -2.92340 -0.00000 0.00000 -0.00000 -0.00000 -2.92340 D38 -0.87686 0.00000 0.00000 0.00000 0.00000 -0.87686 D39 1.23723 -0.00000 0.00000 0.00000 0.00000 1.23723 D40 -0.84653 0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 -0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 0.00000 0.00000 0.00000 0.00000 1.20763 D44 -0.89840 -0.00000 0.00000 0.00000 0.00000 -0.89840 D45 -0.88317 -0.00000 0.00000 -0.00000 -0.00000 -0.88317 D46 -2.96693 -0.00000 0.00000 0.00000 0.00000 -2.96693 D47 1.21022 -0.00000 0.00000 -0.00000 -0.00000 1.21022 D48 -3.05756 -0.00000 0.00000 0.00000 0.00000 -3.05756 D49 0.08103 -0.00000 0.00000 0.00000 0.00000 0.08104 D50 1.16396 0.00000 0.00000 0.00000 0.00000 1.16396 D51 -1.98063 0.00000 0.00000 0.00000 0.00000 -1.98063 D52 -0.95431 -0.00000 0.00000 0.00000 0.00000 -0.95431 D53 2.18428 -0.00000 0.00000 0.00000 0.00000 2.18428 D54 1.11754 0.00000 0.00000 -0.00001 -0.00001 1.11753 D55 -0.98366 0.00000 0.00000 -0.00001 -0.00001 -0.98368 D56 -3.07384 0.00000 0.00000 -0.00001 -0.00001 -3.07385 D57 -1.06751 -0.00000 0.00000 -0.00001 -0.00001 -1.06752 D58 3.11447 -0.00000 0.00000 -0.00001 -0.00001 3.11446 D59 1.02429 -0.00000 0.00000 -0.00001 -0.00001 1.02428 D60 -3.12308 -0.00000 0.00000 -0.00001 -0.00001 -3.12309 D61 1.05890 -0.00000 0.00000 -0.00001 -0.00001 1.05889 D62 -1.03128 -0.00000 0.00000 -0.00001 -0.00001 -1.03129 D63 1.92797 0.00000 0.00000 0.00001 0.00001 1.92798 D64 -1.21767 0.00000 0.00000 0.00001 0.00001 -1.21766 D65 -2.17883 0.00000 0.00000 0.00001 0.00001 -2.17882 D66 0.95872 0.00000 0.00000 0.00001 0.00001 0.95873 D67 -0.10689 0.00000 0.00000 0.00001 0.00001 -0.10688 D68 3.03066 -0.00000 0.00000 0.00001 0.00001 3.03066 D69 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D70 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D71 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D74 0.01367 -0.00000 0.00000 -0.00000 -0.00000 0.01367 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D77 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D78 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 -0.00000 0.00000 0.00000 0.00000 -3.12281 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D89 -2.93455 0.00000 0.00000 0.00001 0.00001 -2.93454 D90 0.20893 0.00000 0.00000 0.00001 0.00001 0.20894 D91 0.22280 0.00000 0.00000 0.00001 0.00001 0.22281 D92 -2.91691 0.00000 0.00000 0.00001 0.00001 -2.91690 D93 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 -0.00000 0.00000 0.00000 0.00000 -3.12965 D102 0.02638 0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11710 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12248 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.319473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719707 2.594764 2 9 0 -3.548502 -0.954840 1.778527 3 9 0 -6.994534 -0.945073 -1.382993 4 8 0 -0.814694 0.222587 -1.278030 5 7 0 -2.097948 2.014386 0.698579 6 7 0 1.549812 -1.063093 0.252813 7 7 0 -1.832687 2.723069 -0.422917 8 7 0 -3.638125 3.568449 0.633401 9 7 0 8.612150 1.019695 -1.665175 10 6 0 -1.509663 -0.228787 -0.144029 11 6 0 -0.881545 -1.592052 0.276923 12 6 0 -1.347332 0.810981 0.992391 13 6 0 -2.997374 -0.431837 -0.467395 14 6 0 -0.813229 -2.562903 -0.906245 15 6 0 0.483071 -1.423737 0.893562 16 6 0 -3.942579 -0.781203 0.494758 17 6 0 -3.470308 -0.266420 -1.769011 18 6 0 2.649740 -0.992358 1.080792 19 6 0 -5.287165 -0.959092 0.221184 20 6 0 -4.810821 -0.435681 -2.096705 21 6 0 -3.181646 2.524966 1.303416 22 6 0 2.404304 -1.311084 2.387668 23 6 0 -5.698478 -0.778907 -1.090273 24 6 0 3.943157 -0.575762 0.505416 25 6 0 -2.782855 3.642504 -0.414579 26 6 0 5.141580 -0.713968 1.215401 27 6 0 3.975163 -0.026245 -0.781536 28 6 0 6.343820 -0.303483 0.662332 29 6 0 5.172801 0.385630 -1.344635 30 6 0 6.363286 0.250383 -0.622602 31 6 0 7.607154 0.675829 -1.200132 32 1 0 -1.539512 -2.010876 1.044086 33 1 0 -0.290322 1.069776 1.080935 34 1 0 -1.705015 0.422719 1.945132 35 1 0 -0.146065 -2.170486 -1.674232 36 1 0 -1.805648 -2.709202 -1.339318 37 1 0 -0.434472 -3.531944 -0.572753 38 1 0 -0.993026 1.173781 -1.371710 39 1 0 -2.753567 -0.004786 -2.537705 40 1 0 -5.985369 -1.226418 1.003860 41 1 0 -5.166837 -0.304938 -3.111210 42 1 0 -3.589775 2.111646 2.214403 43 1 0 3.087504 -1.316036 3.223789 44 1 0 -2.853484 4.391698 -1.189561 45 1 0 5.144373 -1.157897 2.205015 46 1 0 3.046701 0.073319 -1.331478 47 1 0 7.268794 -0.414884 1.216624 48 1 0 5.191311 0.813096 -2.340775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441137 0.000000 3 F 8.740250 4.676584 0.000000 4 O 4.606256 4.266449 6.290062 0.000000 5 N 5.064253 3.476593 6.088340 2.960451 0.000000 6 N 2.560557 5.322812 8.700324 3.096342 4.793301 7 N 5.959204 4.617077 6.404817 2.831949 1.352905 8 N 7.145795 4.666850 5.975216 4.777042 2.188951 9 N 9.352721 12.792159 15.732404 9.468402 11.012854 10 C 3.850642 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656295 2.929383 6.373152 2.405145 1.448424 13 C 5.007409 2.370958 4.132677 2.418572 2.855253 14 C 3.925561 4.156391 6.407277 2.810192 5.017722 15 C 1.747183 4.154108 7.831117 3.018342 4.303530 16 C 5.225513 1.354072 3.587092 3.732832 3.355521 17 C 6.241872 3.614563 3.609674 2.744536 3.629662 18 C 2.536185 6.237504 9.954120 4.363764 5.632685 19 C 6.530941 2.334156 2.342795 4.862819 4.386409 20 C 7.387507 4.108576 2.353183 4.131898 4.601751 21 C 5.927764 3.531199 5.813439 4.191334 1.341984 22 C 1.717087 5.994486 10.133607 5.113847 5.846541 23 C 7.486016 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608513 11.105655 5.143461 6.575799 25 C 7.091309 5.150874 6.302534 4.039188 2.087819 26 C 4.712210 8.711640 12.413313 6.524686 7.753824 27 C 4.967133 8.001360 11.024530 4.821945 6.575530 28 C 6.085795 9.976382 13.509503 7.435460 8.754272 29 C 6.286279 9.360135 12.239947 5.990085 7.726019 30 C 6.763712 10.269446 13.432746 7.207895 8.743552 31 C 8.195601 11.661053 14.692517 8.434395 9.979271 32 H 2.780063 2.385510 6.064974 3.302415 4.078475 33 H 3.339764 3.898903 7.421389 2.560744 2.075090 34 H 3.322112 2.307351 6.397365 3.349850 2.059537 35 H 4.385144 4.997591 6.963331 2.516115 5.191650 36 H 4.794231 3.979483 5.480748 3.095341 5.152741 37 H 3.836541 4.676234 7.098084 3.839073 5.928339 38 H 5.209743 4.580991 6.364572 0.972290 2.492702 39 H 6.446267 4.490477 4.494808 2.323298 3.870456 40 H 6.937734 2.571416 2.606653 5.834597 5.070310 41 H 8.340397 5.191427 2.595570 4.751840 5.414041 42 H 5.801108 3.097585 5.820410 4.844245 2.129021 43 H 2.454607 6.801163 11.090876 6.153119 6.660128 44 H 8.040619 6.154516 6.757724 4.641765 3.128502 45 H 4.447791 8.705700 12.659864 7.039021 8.048847 46 H 4.889546 7.363827 10.092877 3.864648 5.861423 47 H 6.789965 10.845330 14.507985 8.483657 9.690489 48 H 7.106667 9.822351 12.349224 6.127823 7.988371 6 7 8 9 10 6 N 0.000000 7 N 5.121809 0.000000 8 N 6.964964 2.256122 0.000000 9 N 7.608765 10.655482 12.721983 0.000000 10 C 3.195925 2.982545 4.421962 10.311338 0.000000 11 C 2.488347 4.473781 5.861449 10.036095 1.558918 12 C 3.528820 2.427909 3.602809 10.310068 1.548845 13 C 4.646943 3.363318 4.198167 11.761066 1.535929 14 C 3.029324 5.405034 6.924162 10.111813 2.552272 15 C 1.295592 4.928676 6.478724 8.865632 2.544698 16 C 5.504939 4.192099 4.362498 12.865837 2.575323 17 C 5.470289 3.664807 4.528351 12.151159 2.546784 18 C 1.378549 6.013126 7.780641 6.865786 4.402711 19 C 6.837841 5.089853 4.836102 14.165625 3.864744 20 C 6.809664 4.652800 4.986156 13.508534 3.841014 21 C 6.030309 2.199810 1.321419 12.254469 3.531824 22 C 2.312847 6.490444 7.962302 7.771449 4.785394 23 C 7.377150 5.258664 5.110344 14.434665 4.329455 24 C 2.455484 6.715986 8.640991 5.390403 5.502311 25 C 6.431179 1.322215 1.354708 11.759646 4.084252 26 C 3.734872 7.945924 9.785758 4.831993 6.806063 27 C 2.833242 6.435717 8.537332 4.834920 5.525465 28 C 4.871060 8.785957 10.706630 3.509047 7.895125 29 C 4.216241 7.442449 9.574727 3.511966 6.817206 30 C 5.065679 8.563178 10.612037 2.595417 7.902023 31 C 6.467326 9.690503 11.755229 1.159536 9.222258 32 H 3.326910 4.964704 5.975091 10.935296 2.142043 33 H 2.936155 2.715482 4.201362 9.316525 2.161850 34 H 3.957964 3.303872 3.918313 10.946899 2.197093 35 H 2.795679 5.325162 7.103170 9.321141 2.823316 36 H 4.062470 5.509091 6.830702 11.069841 2.769256 37 H 3.273250 6.411134 7.882498 10.185881 3.500098 38 H 3.756155 2.001382 4.092854 9.610893 1.934247 39 H 5.236991 3.572330 4.858638 11.445104 2.706873 40 H 7.574278 5.905837 5.351406 15.008542 4.727035 41 H 7.550154 5.245217 5.600196 13.917836 4.710083 42 H 6.351548 3.227485 2.150391 12.850310 3.920038 43 H 3.354874 7.336287 8.706457 7.738174 5.801573 44 H 7.157109 2.100975 2.148626 11.960660 4.924213 45 H 4.091571 8.405194 10.096564 5.634337 7.117405 46 H 2.458066 5.626284 7.795100 5.655193 4.718237 47 H 5.835740 9.765849 11.626177 3.488178 8.885231 48 H 4.848432 7.527464 9.715793 3.493030 7.128413 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082940 0.000000 15 C 1.506900 2.890348 3.866466 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863948 4.489796 17 C 3.555959 3.645978 1.394717 3.616389 4.904884 18 C 3.670942 4.385936 5.882258 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884610 5.827831 20 C 4.733974 4.805459 2.437880 4.682201 6.159808 21 C 4.826385 2.529662 3.451436 6.031452 5.402813 22 C 3.915480 4.530423 6.172728 4.771732 2.436427 23 C 5.072798 5.079144 2.793635 5.204052 6.524029 24 C 4.935869 5.490854 7.009854 5.344598 3.583562 25 C 5.611928 3.472436 4.080327 6.529031 6.168007 26 C 6.158718 6.669422 8.315887 6.586327 4.723247 27 C 5.211497 5.672453 6.991385 5.420230 4.117481 28 C 7.349479 7.778482 9.410135 7.667383 5.971333 29 C 6.572349 6.939363 8.257697 6.687196 5.502445 30 C 7.529361 7.897854 9.386770 7.713456 6.299076 31 C 8.909713 9.219992 10.687369 9.026550 7.716495 32 H 1.094018 2.828866 2.627413 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173568 2.617413 34 H 2.742322 1.089221 2.867184 4.223692 3.050069 35 H 2.163913 4.176490 3.550960 1.090368 2.747183 36 H 2.171226 4.247188 2.714194 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726995 38 H 3.221839 2.417877 2.722721 3.769853 3.749322 39 H 3.734436 3.886457 2.127910 3.601463 4.925733 40 H 5.168283 5.065818 3.424042 5.673246 6.472388 41 H 5.612472 5.716068 3.422344 5.377191 7.015082 42 H 4.980535 2.865937 3.743299 6.268897 5.552624 43 H 4.951116 5.401029 7.171637 5.816148 3.496374 44 H 6.468724 4.455439 4.879418 7.253232 7.020776 45 H 6.341744 6.891239 8.599824 6.866368 4.849569 46 H 4.559772 5.025140 6.126390 4.693564 3.710011 47 H 8.288352 8.705783 10.403384 8.627842 6.867910 48 H 7.036807 7.339200 8.491994 7.036316 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621684 6.789945 0.000000 19 C 1.383619 2.782380 7.983389 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487650 4.161125 6.813677 4.212256 4.793794 22 C 6.644306 7.271889 1.367388 7.998515 8.540138 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888419 7.760682 1.475648 9.242651 9.133608 25 C 4.662729 4.193658 7.295970 5.277353 4.855285 26 C 9.112947 9.125330 2.510953 10.478898 10.492749 27 C 8.055404 7.514508 2.481610 9.363033 8.893302 28 C 10.298849 10.110881 3.780989 11.657798 11.491552 29 C 9.372034 8.678053 3.761301 10.661659 10.045540 30 C 10.417462 9.913673 4.270407 11.743416 11.291781 31 C 11.764010 11.132009 5.706261 13.075037 12.499816 32 H 2.754739 3.832051 4.311446 3.978482 4.800757 33 H 4.136267 4.474363 3.591150 5.461129 5.727016 34 H 2.925697 4.169656 4.659766 4.208705 5.169074 35 H 4.587825 3.832107 4.098131 5.611683 4.994795 36 H 3.412841 2.987125 5.353034 4.197501 3.843644 37 H 4.583990 4.616382 4.323896 5.549642 5.573302 38 H 4.000691 2.892915 4.896598 5.052336 4.206132 39 H 3.348493 1.083079 6.577580 3.865397 2.147660 40 H 2.151835 3.864705 8.638623 1.082374 3.408568 41 H 3.837791 2.163606 8.896309 3.398124 1.083080 42 H 3.383819 4.640804 7.060557 4.035281 5.154172 43 H 7.560140 8.308709 2.211072 8.903827 9.563797 44 H 5.548149 4.734373 8.026708 6.045160 5.287500 45 H 9.254165 9.528922 2.741254 10.620363 10.868867 46 H 7.274295 6.540509 2.666888 8.539904 7.911087 47 H 11.240559 11.147393 4.656993 12.607108 12.525800 48 H 9.695874 8.747338 4.628862 10.931731 10.082740 21 22 23 24 25 21 C 0.000000 22 C 6.862487 0.000000 23 C 4.793722 8.833706 0.000000 24 C 7.811156 2.540008 9.774898 0.000000 25 C 2.087925 7.700470 5.339129 7.992459 0.000000 26 C 8.931660 3.037012 11.082744 1.399785 9.188708 27 C 7.878809 3.763279 9.707788 1.399728 7.698389 28 C 9.957189 4.417220 12.178447 2.421144 10.001337 29 C 9.021404 4.947070 10.936433 2.420534 8.646659 30 C 9.999450 5.212815 12.114631 2.794989 9.757133 31 C 11.228770 6.624937 13.385372 4.230869 10.833769 32 H 4.830913 4.224761 4.834277 5.692924 5.969448 33 H 3.244509 3.825840 6.113913 4.578358 3.881780 34 H 2.647959 4.482010 5.158036 5.913679 4.134851 35 H 6.334699 4.872575 5.753849 4.900587 6.506169 36 H 6.022784 5.793863 4.352262 6.403388 6.492630 37 H 6.910364 4.664221 5.962951 5.391206 7.550671 38 H 3.711072 5.643520 5.102301 5.563309 3.195963 39 H 4.619211 7.250472 3.371472 7.377853 4.220338 40 H 4.692918 8.503452 2.160548 9.962300 5.997872 41 H 5.606983 9.411278 2.142773 9.805372 5.342050 42 H 1.080417 6.904642 4.870608 8.178501 3.147411 43 H 7.598906 1.079762 9.802710 2.944436 8.502115 44 H 3.131663 8.541817 5.902458 8.587372 1.080221 45 H 9.148714 2.750420 11.338870 2.161119 9.630528 46 H 7.193438 4.020111 8.789916 2.144556 6.896630 47 H 10.856425 5.083088 13.175903 3.404638 10.961700 48 H 9.290696 5.885382 11.076359 3.404059 8.677736 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807960 6.138673 8.075138 7.516940 8.387214 33 H 5.718862 4.781675 6.787702 6.016407 6.916931 34 H 6.978569 6.316701 8.182707 7.624192 8.468792 35 H 6.199244 4.730666 7.145897 5.910389 7.024114 36 H 7.666259 6.397434 8.729714 7.633922 8.718045 37 H 6.498527 5.637234 7.608787 6.883655 7.779332 38 H 6.920270 5.145024 7.755574 6.216055 7.451788 39 H 8.770525 6.954164 9.648414 8.025158 9.319321 40 H 11.140752 10.190204 12.368401 11.516027 12.542551 41 H 11.187061 9.438285 12.113416 10.512174 11.808695 42 H 9.231396 8.412760 10.340120 9.613981 10.515528 43 H 2.935190 4.300481 4.264965 5.302323 5.289532 44 H 9.786354 8.143410 10.491169 8.971839 10.120315 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229738 3.324492 0.000000 34 H 9.832256 2.600319 1.779572 0.000000 35 H 8.272768 3.058828 4.255708 4.717503 0.000000 36 H 10.003932 2.497819 4.736508 4.539456 1.776682 37 H 9.097622 2.479703 4.891961 4.857302 1.774825 38 H 8.616292 4.034447 2.553444 3.474545 3.463089 39 H 10.468853 4.281070 4.507418 4.623641 3.497843 40 H 13.900820 4.514713 6.141010 4.682635 6.493143 41 H 12.953339 5.773578 6.576041 6.170923 5.545568 42 H 11.793721 4.750622 3.640967 2.545055 6.731811 43 H 6.630675 5.161703 4.657642 5.256088 5.930992 44 H 11.101025 6.907145 4.770757 5.186336 7.115285 45 H 4.585070 6.837372 5.980133 7.034202 6.637969 46 H 4.601957 5.569607 4.236553 5.782478 3.917384 47 H 2.672986 8.953391 7.704730 9.042209 8.149805 48 H 2.675109 8.045874 6.467015 8.129004 6.150904 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967236 4.805639 0.000000 39 H 3.106212 4.656187 2.418279 0.000000 40 H 5.015894 6.213985 6.027253 4.947688 0.000000 41 H 4.496407 6.265190 4.757433 2.498574 4.295687 42 H 6.249210 7.040901 4.525804 5.268877 4.283335 43 H 6.834163 5.632787 6.630876 8.308568 9.340938 44 H 7.179357 8.307597 3.721488 4.599624 6.795809 45 H 7.954347 6.669004 7.476453 9.284423 11.194580 46 H 5.593548 5.068743 4.187126 5.924879 9.419204 47 H 9.702692 8.500485 8.802329 10.710317 13.280688 48 H 7.897274 7.324938 6.270184 7.989293 11.843326 41 42 43 44 45 41 H 0.000000 42 H 6.057158 0.000000 43 H 10.454123 7.573237 0.000000 44 H 5.576981 4.162660 9.346188 0.000000 45 H 11.632319 9.326057 2.300787 10.309553 0.000000 46 H 8.412653 7.795567 4.762608 7.313051 4.292191 47 H 13.167656 11.193187 4.724826 11.460955 2.458078 48 H 10.446760 9.977142 6.318511 8.879776 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781445816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359610560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3339 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3339 2935. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000001480 -0.000000945 2 9 0.000000025 -0.000001012 -0.000000442 3 9 0.000000006 0.000000735 -0.000000377 4 8 -0.000000023 0.000000694 0.000000210 5 7 -0.000000257 -0.000000332 0.000001283 6 7 -0.000000151 -0.000000263 -0.000000485 7 7 0.000000296 0.000000333 0.000001555 8 7 0.000000086 -0.000000506 0.000002227 9 7 -0.000000150 0.000000834 0.000000575 10 6 0.000000049 0.000000018 -0.000000089 11 6 0.000000069 -0.000000128 -0.000000803 12 6 0.000000080 -0.000000594 0.000000494 13 6 0.000000004 0.000000221 -0.000000099 14 6 -0.000000004 0.000000464 -0.000001359 15 6 0.000000109 -0.000000378 -0.000000696 16 6 -0.000000047 -0.000000289 -0.000000327 17 6 0.000000020 0.000000984 0.000000011 18 6 -0.000000058 -0.000000614 -0.000000669 19 6 0.000000037 -0.000000143 -0.000000412 20 6 -0.000000107 0.000001117 -0.000000137 21 6 -0.000000059 -0.000000680 0.000001410 22 6 -0.000000018 -0.000001229 -0.000000589 23 6 -0.000000026 0.000000568 -0.000000251 24 6 0.000000112 -0.000000304 -0.000000278 25 6 -0.000000158 0.000000137 0.000002031 26 6 0.000000012 -0.000000594 -0.000000412 27 6 -0.000000037 0.000000391 -0.000000023 28 6 -0.000000084 -0.000000401 -0.000000020 29 6 -0.000000131 0.000000680 0.000000101 30 6 -0.000000165 0.000000273 0.000000181 31 6 0.000000437 0.000000837 0.000000112 32 1 0.000000043 -0.000000578 -0.000001022 33 1 0.000000021 -0.000000615 0.000000652 34 1 0.000000006 -0.000001059 0.000000271 35 1 -0.000000037 0.000000882 -0.000001104 36 1 -0.000000029 0.000000704 -0.000001424 37 1 -0.000000010 0.000000290 -0.000001878 38 1 -0.000000036 0.000000723 0.000000735 39 1 -0.000000007 0.000001395 0.000000049 40 1 0.000000034 -0.000000577 -0.000000571 41 1 -0.000000042 0.000001699 -0.000000059 42 1 0.000000051 -0.000001210 0.000001162 43 1 0.000000082 -0.000001757 -0.000000645 44 1 -0.000000006 0.000000649 0.000002473 45 1 0.000000025 -0.000001169 -0.000000595 46 1 -0.000000021 0.000000674 0.000000029 47 1 0.000000059 -0.000000621 -0.000000235 48 1 -0.000000000 0.000001231 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002473 RMS 0.000000701 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 0.000000100 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 200 236 DE= 4.09D-12 DEPred=-1.32D-11 R=-3.10D-01 Trust test=-3.10D-01 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00259 0.00362 0.00494 0.00530 0.00612 Eigenvalues --- 0.00822 0.01109 0.01253 0.01531 0.01728 Eigenvalues --- 0.01792 0.01845 0.01970 0.02000 0.02106 Eigenvalues --- 0.02150 0.02166 0.02178 0.02185 0.02200 Eigenvalues --- 0.02214 0.02224 0.02238 0.02247 0.02276 Eigenvalues --- 0.02285 0.02292 0.02368 0.02467 0.02498 Eigenvalues --- 0.02527 0.03019 0.03397 0.03900 0.04821 Eigenvalues --- 0.05043 0.05203 0.05408 0.05604 0.05686 Eigenvalues --- 0.05773 0.06140 0.06496 0.06962 0.08044 Eigenvalues --- 0.08287 0.08356 0.09241 0.09409 0.12330 Eigenvalues --- 0.13494 0.14274 0.15277 0.15680 0.15719 Eigenvalues --- 0.15907 0.15969 0.15987 0.15994 0.16005 Eigenvalues --- 0.16024 0.16038 0.16117 0.16505 0.16916 Eigenvalues --- 0.17598 0.19262 0.21117 0.21778 0.21929 Eigenvalues --- 0.22488 0.22794 0.22828 0.23516 0.23818 Eigenvalues --- 0.24242 0.24284 0.24552 0.24889 0.25288 Eigenvalues --- 0.25638 0.25899 0.26520 0.27028 0.27233 Eigenvalues --- 0.28333 0.29170 0.29847 0.31397 0.31444 Eigenvalues --- 0.32471 0.33157 0.34007 0.34082 0.34424 Eigenvalues --- 0.34565 0.34636 0.34834 0.34858 0.35288 Eigenvalues --- 0.35420 0.35494 0.35532 0.35642 0.35649 Eigenvalues --- 0.35764 0.35885 0.36121 0.36352 0.36748 Eigenvalues --- 0.37418 0.38999 0.41786 0.42452 0.42755 Eigenvalues --- 0.43032 0.43987 0.44235 0.45956 0.46291 Eigenvalues --- 0.46808 0.47160 0.47524 0.47860 0.48245 Eigenvalues --- 0.48890 0.49508 0.49796 0.50676 0.51673 Eigenvalues --- 0.52949 0.53591 0.55231 0.56343 0.61211 Eigenvalues --- 0.63754 0.66673 1.28121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.16314954D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59285225D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 -0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 -0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 -0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 -0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A82 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D2 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 -0.00000 0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.82730 0.00000 0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74198 -0.00000 0.00000 -0.00000 -0.00000 -0.74198 D7 1.37385 -0.00000 0.00000 -0.00000 -0.00000 1.37385 D8 3.03543 -0.00000 0.00000 -0.00000 -0.00000 3.03543 D9 0.01182 -0.00000 0.00000 -0.00000 -0.00000 0.01182 D10 -1.03351 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.319590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719664 2.594772 2 9 0 -3.548513 -0.954871 1.778513 3 9 0 -6.994521 -0.945088 -1.383033 4 8 0 -0.814689 0.222619 -1.278006 5 7 0 -2.097978 2.014386 0.698609 6 7 0 1.549819 -1.063084 0.252814 7 7 0 -1.832709 2.723086 -0.422875 8 7 0 -3.638172 3.568431 0.633430 9 7 0 8.612173 1.019618 -1.665212 10 6 0 -1.509666 -0.228773 -0.144017 11 6 0 -0.881538 -1.592036 0.276926 12 6 0 -1.347353 0.810986 0.992415 13 6 0 -2.997372 -0.431832 -0.467397 14 6 0 -0.813217 -2.562880 -0.906248 15 6 0 0.483076 -1.423716 0.893566 16 6 0 -3.942581 -0.781219 0.494743 17 6 0 -3.470298 -0.266399 -1.769014 18 6 0 2.649747 -0.992339 1.080793 19 6 0 -5.287164 -0.959116 0.221157 20 6 0 -4.810806 -0.435667 -2.096721 21 6 0 -3.181690 2.524946 1.303437 22 6 0 2.404307 -1.311045 2.387674 23 6 0 -5.698468 -0.778916 -1.090301 24 6 0 3.943167 -0.575761 0.505411 25 6 0 -2.782890 3.642509 -0.414539 26 6 0 5.141584 -0.713928 1.215413 27 6 0 3.975182 -0.026299 -0.781565 28 6 0 6.343827 -0.303464 0.662335 29 6 0 5.172823 0.385555 -1.344672 30 6 0 6.363302 0.250345 -0.622623 31 6 0 7.607174 0.675770 -1.200162 32 1 0 -1.539503 -2.010870 1.044088 33 1 0 -0.290346 1.069788 1.080972 34 1 0 -1.705042 0.422710 1.945149 35 1 0 -0.146057 -2.170453 -1.674234 36 1 0 -1.805635 -2.709184 -1.339320 37 1 0 -0.434452 -3.531920 -0.572762 38 1 0 -0.993030 1.173812 -1.371678 39 1 0 -2.753554 -0.004748 -2.537700 40 1 0 -5.985371 -1.226459 1.003824 41 1 0 -5.166816 -0.304913 -3.111227 42 1 0 -3.589826 2.111610 2.214414 43 1 0 3.087505 -1.315989 3.223797 44 1 0 -2.853518 4.391711 -1.189513 45 1 0 5.144371 -1.157811 2.205047 46 1 0 3.046723 0.073237 -1.331519 47 1 0 7.268797 -0.414836 1.216641 48 1 0 5.191339 0.812977 -2.340830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606238 4.266449 6.290063 0.000000 5 N 5.064232 3.476598 6.088338 2.960450 0.000000 6 N 2.560556 5.322824 8.700325 3.096343 4.793326 7 N 5.959178 4.617084 6.404819 2.831951 1.352905 8 N 7.145775 4.666853 5.975203 4.777039 2.188951 9 N 9.352723 12.792190 15.732406 9.468414 11.012926 10 C 3.850630 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367304 2.390660 3.829337 12 C 3.656275 2.929387 6.373151 2.405144 1.448424 13 C 5.007406 2.370958 4.132677 2.418573 2.855252 14 C 3.925571 4.156378 6.407269 2.810197 5.017722 15 C 1.747183 4.154114 7.831120 3.018334 4.303533 16 C 5.225516 1.354072 3.587092 3.732833 3.355523 17 C 6.241870 3.614563 3.609674 2.744537 3.629657 18 C 2.536185 6.237519 9.954123 4.363757 5.632703 19 C 6.530948 2.334156 2.342795 4.862820 4.386409 20 C 7.387509 4.108576 2.353183 4.131899 4.601747 21 C 5.927746 3.531201 5.813427 4.191331 1.341984 22 C 1.717087 5.994497 10.133613 5.113831 5.846537 23 C 7.486021 3.589340 1.339051 4.988948 4.895535 24 C 3.984185 7.608534 11.105658 5.143460 6.575835 25 C 7.091285 5.150880 6.302528 4.039188 2.087819 26 C 4.712210 8.711655 12.413316 6.524681 7.753840 27 C 4.967136 8.001389 11.024532 4.821958 6.575604 28 C 6.085796 9.976401 13.509505 7.435458 8.754302 29 C 6.286282 9.360167 12.239948 5.990100 7.726100 30 C 6.763714 10.269473 13.432748 7.207902 8.743612 31 C 8.195604 11.661083 14.692519 8.434406 9.979339 32 H 2.780065 2.385506 6.064984 3.302415 4.078472 33 H 3.339734 3.898906 7.421389 2.560744 2.075090 34 H 3.322099 2.307355 6.397363 3.349850 2.059537 35 H 4.385153 4.997580 6.963316 2.516119 5.191652 36 H 4.794239 3.979462 5.480737 3.095352 5.152740 37 H 3.836559 4.676222 7.098080 3.839077 5.928339 38 H 5.209721 4.580993 6.364571 0.972290 2.492702 39 H 6.446262 4.490478 4.494808 2.323299 3.870449 40 H 6.937743 2.571416 2.606653 5.834597 5.070312 41 H 8.340398 5.191427 2.595570 4.751841 5.414034 42 H 5.801095 3.097583 5.820393 4.844241 2.129021 43 H 2.454607 6.801175 11.090883 6.153102 6.660120 44 H 8.040594 6.154522 6.757720 4.641765 3.128502 45 H 4.447790 8.705708 12.659868 7.039009 8.048839 46 H 4.889549 7.363861 10.092880 3.864671 5.861521 47 H 6.789964 10.845346 14.507987 8.483653 9.690507 48 H 7.106670 9.822388 12.349225 6.127846 7.988474 6 7 8 9 10 6 N 0.000000 7 N 5.121829 0.000000 8 N 6.964987 2.256122 0.000000 9 N 7.608766 10.655551 12.722074 0.000000 10 C 3.195934 2.982548 4.421959 10.311359 0.000000 11 C 2.488346 4.473783 5.861446 10.036094 1.558918 12 C 3.528845 2.427910 3.602808 10.310124 1.548844 13 C 4.646947 3.363321 4.198160 11.761080 1.535929 14 C 3.029315 5.405039 6.924157 10.111789 2.552272 15 C 1.295592 4.928676 6.478726 8.865632 2.544698 16 C 5.504946 4.192105 4.362495 12.865857 2.575323 17 C 5.470289 3.664807 4.528338 12.151161 2.546784 18 C 1.378549 6.013137 7.780661 6.865788 4.402715 19 C 6.837846 5.089858 4.836097 14.165640 3.864744 20 C 6.809663 4.652800 4.986141 13.508532 3.841014 21 C 6.030335 2.199810 1.321419 12.254554 3.531820 22 C 2.312847 6.490431 7.962299 7.771452 4.785389 23 C 7.377152 5.258666 5.110332 14.434670 4.329455 24 C 2.455485 6.716014 8.641031 5.390404 5.502321 25 C 6.431199 1.322215 1.354708 11.759728 4.084251 26 C 3.734875 7.945931 9.785777 4.831994 6.806067 27 C 2.833240 6.435788 8.537415 4.834921 5.525487 28 C 4.871062 8.785978 10.706666 3.509047 7.895133 29 C 4.216239 7.442529 9.574822 3.511967 6.817230 30 C 5.065679 8.563232 10.612108 2.595417 7.902040 31 C 6.467326 9.690566 11.755312 1.159536 9.222278 32 H 3.326908 4.964704 5.975086 10.935295 2.142044 33 H 2.936187 2.715480 4.201363 9.316591 2.161851 34 H 3.957992 3.303872 3.918311 10.946959 2.197092 35 H 2.795670 5.325168 7.103166 9.321117 2.823316 36 H 4.062463 5.509098 6.830695 11.069819 2.769258 37 H 3.273233 6.411138 7.882494 10.185841 3.500098 38 H 3.756163 2.001384 4.092852 9.610924 1.934247 39 H 5.236989 3.572327 4.858624 11.445100 2.706873 40 H 7.574285 5.905843 5.351403 15.008561 4.727034 41 H 7.550151 5.245215 5.600179 13.917826 4.710083 42 H 6.351575 3.227485 2.150390 12.850398 3.920032 43 H 3.354874 7.336269 8.706451 7.738179 5.801567 44 H 7.157127 2.100975 2.148626 11.960743 4.924213 45 H 4.091576 8.405176 10.096554 5.634336 7.117402 46 H 2.458060 5.626383 7.795206 5.655194 4.718268 47 H 5.835743 9.765857 11.626200 3.488179 8.885235 48 H 4.848429 7.527570 9.715916 3.493031 7.128443 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082935 0.000000 15 C 1.506900 2.890352 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863937 4.489800 17 C 3.555961 3.645976 1.394717 3.616389 4.904883 18 C 3.670941 4.385955 5.882262 4.290343 2.217115 19 C 4.451206 4.387506 2.448527 4.884599 5.827835 20 C 4.733977 4.805457 2.437880 4.682198 6.159809 21 C 4.826382 2.529661 3.451429 6.031446 5.402817 22 C 3.915480 4.530421 6.172728 4.771736 2.436427 23 C 5.072799 5.079143 2.793636 5.204045 6.524032 24 C 4.935869 5.490887 7.009861 5.344587 3.583563 25 C 5.611927 3.472435 4.080325 6.529030 6.168007 26 C 6.158720 6.669438 8.315890 6.586329 4.723249 27 C 5.211493 5.672515 6.991399 5.420198 4.117480 28 C 7.349480 7.778508 9.410141 7.667378 5.971334 29 C 6.572346 6.939428 8.257712 6.687163 5.502445 30 C 7.529360 7.897903 9.386782 7.713436 6.299077 31 C 8.909712 9.220046 10.687382 9.026529 7.716496 32 H 1.094018 2.828862 2.627418 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173573 2.617416 34 H 2.742322 1.089220 2.867183 4.223691 3.050078 35 H 2.163913 4.176494 3.550951 1.090368 2.747184 36 H 2.171226 4.247188 2.714188 1.092635 3.446216 37 H 2.164487 4.705741 4.023705 1.092572 2.726994 38 H 3.221839 2.417876 2.722720 3.769857 3.749317 39 H 3.734440 3.886455 2.127910 3.601469 4.925731 40 H 5.168282 5.065819 3.424042 5.673233 6.472393 41 H 5.612475 5.716065 3.422344 5.377190 7.015082 42 H 4.980530 2.865936 3.743289 6.268887 5.552630 43 H 4.951116 5.401023 7.171636 5.816153 3.496374 44 H 6.468724 4.455439 4.879418 7.253234 7.020775 45 H 6.341750 6.891235 8.599824 6.866384 4.849573 46 H 4.559766 5.025221 6.126409 4.693517 3.710008 47 H 8.288355 8.705800 10.403388 8.627844 6.867912 48 H 7.036802 7.339280 8.492013 7.036272 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621692 6.789944 0.000000 19 C 1.383619 2.782380 7.983397 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487645 4.161113 6.813701 4.212249 4.793780 22 C 6.644312 7.271885 1.367388 7.998523 8.540137 23 C 2.365483 2.384967 8.628551 1.386205 1.385151 24 C 7.888431 7.760681 1.475649 9.242661 9.133607 25 C 4.662730 4.193650 7.295983 5.277353 4.855276 26 C 9.112955 9.125327 2.510954 10.478905 10.492747 27 C 8.055423 7.514510 2.481610 9.363047 8.893301 28 C 10.298860 10.110879 3.780990 11.657807 11.491549 29 C 9.372054 8.678055 3.761301 10.661674 10.045538 30 C 10.417478 9.913673 4.270408 11.743429 11.291779 31 C 11.764029 11.132011 5.706263 13.075051 12.499814 32 H 2.754742 3.832060 4.311445 3.978488 4.800768 33 H 4.136268 4.474361 3.591171 5.461129 5.727014 34 H 2.925698 4.169653 4.659791 4.208705 5.169072 35 H 4.587812 3.832098 4.098127 5.611668 4.994783 36 H 3.412825 2.987129 5.353030 4.197484 3.843643 37 H 4.583982 4.616384 4.323886 5.549634 5.573303 38 H 4.000691 2.892912 4.896596 5.052336 4.206130 39 H 3.348493 1.083080 6.577574 3.865396 2.147660 40 H 2.151835 3.864704 8.638634 1.082374 3.408567 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383809 4.640788 7.060585 4.035268 5.154154 43 H 7.560147 8.308705 2.211073 8.903836 9.563796 44 H 5.548152 4.734367 8.026719 6.045162 5.287494 45 H 9.254170 9.528919 2.741255 10.620369 10.868867 46 H 7.274318 6.540514 2.666889 8.539920 7.911087 47 H 11.240568 11.147391 4.656993 12.607116 12.525798 48 H 9.695898 8.747341 4.628863 10.931749 10.082739 21 22 23 24 25 21 C 0.000000 22 C 6.862489 0.000000 23 C 4.793710 8.833710 0.000000 24 C 7.811198 2.540009 9.774901 0.000000 25 C 2.087925 7.700461 5.339125 7.992493 0.000000 26 C 8.931682 3.037011 11.082747 1.399785 9.188720 27 C 7.878889 3.763282 9.707793 1.399729 7.698467 28 C 9.957227 4.417220 12.178450 2.421144 10.001365 29 C 9.021494 4.947074 10.936438 2.420535 8.646748 30 C 9.999519 5.212818 12.114636 2.794989 9.757197 31 C 11.228849 6.624940 13.385377 4.230870 10.833844 32 H 4.830907 4.224761 4.834286 5.692923 5.969446 33 H 3.244510 3.825832 6.113912 4.578398 3.881780 34 H 2.647957 4.482017 5.158034 5.913717 4.134850 35 H 6.334695 4.872579 5.753835 4.900576 6.506169 36 H 6.022774 5.793866 4.352252 6.403378 6.492631 37 H 6.910359 4.664227 5.962948 5.391185 7.550670 38 H 3.711070 5.643504 5.102301 5.563318 3.195963 39 H 4.619198 7.250465 3.371472 7.377848 4.220327 40 H 4.692913 8.503463 2.160548 9.962313 5.997874 41 H 5.606968 9.411276 2.142773 9.805367 5.342038 42 H 1.080417 6.904651 4.870591 8.178547 3.147410 43 H 7.598906 1.079762 9.802715 2.944438 8.502101 44 H 3.131663 8.541804 5.902455 8.587402 1.080221 45 H 9.148710 2.750416 11.338873 2.161119 9.630512 46 H 7.193539 4.020116 8.789922 2.144556 6.896734 47 H 10.856450 5.083087 13.175906 3.404638 10.961715 48 H 9.290810 5.885386 11.076365 3.404059 8.677855 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722835 2.454352 2.455845 1.435882 32 H 6.807961 6.138670 8.075138 7.516937 8.387213 33 H 5.718879 4.781754 6.787733 6.016488 6.916990 34 H 6.978592 6.316764 8.182739 7.624259 8.468845 35 H 6.199248 4.730630 7.145894 5.910353 7.024095 36 H 7.666262 6.397406 8.729710 7.633893 8.718027 37 H 6.498525 5.637184 7.608775 6.883602 7.779297 38 H 6.920267 5.145058 7.755580 6.216094 7.451811 39 H 8.770519 6.954161 9.648408 8.025154 9.319316 40 H 11.140763 10.190221 12.368413 11.516046 12.542568 41 H 11.187056 9.438277 12.113409 10.512164 11.808687 42 H 9.231424 8.412840 10.340163 9.614072 10.515600 43 H 2.935187 4.300487 4.264964 5.302330 5.289536 44 H 9.786362 8.143487 10.491194 8.971929 10.120378 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084080 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229802 3.324486 0.000000 34 H 9.832314 2.600312 1.779572 0.000000 35 H 8.272746 3.058828 4.255718 4.717505 0.000000 36 H 10.003912 2.497819 4.736512 4.539451 1.776682 37 H 9.097584 2.479704 4.891964 4.857301 1.774825 38 H 8.616320 4.034446 2.553444 3.474544 3.463093 39 H 10.468849 4.281080 4.507417 4.623638 3.497840 40 H 13.900839 4.514717 6.141011 4.682635 6.493127 41 H 12.953329 5.773589 6.576040 6.170920 5.545558 42 H 11.793803 4.750613 3.640969 2.545054 6.731804 43 H 6.630681 5.161704 4.657629 5.256093 5.930998 44 H 11.101100 6.907145 4.770757 5.186335 7.115286 45 H 4.585070 6.837376 5.980125 7.034206 6.637989 46 H 4.601958 5.569603 4.236656 5.782556 3.917326 47 H 2.672987 8.953392 7.704748 9.042233 8.149810 48 H 2.675109 8.045869 6.467113 8.129083 6.150854 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967246 4.805642 0.000000 39 H 3.106226 4.656195 2.418275 0.000000 40 H 5.015873 6.213974 6.027253 4.947687 0.000000 41 H 4.496411 6.265194 4.757431 2.498573 4.295687 42 H 6.249193 7.040892 4.525801 5.268862 4.283325 43 H 6.834167 5.632795 6.630857 8.308559 9.340951 44 H 7.179361 8.307598 3.721488 4.599615 6.795813 45 H 7.954363 6.669024 7.476438 9.284418 11.194588 46 H 5.593506 5.068673 4.187181 5.924877 9.419223 47 H 9.702695 8.500483 8.802328 10.710311 13.280699 48 H 7.897233 7.324870 6.270237 7.989290 11.843347 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454120 7.573245 0.000000 44 H 5.576971 4.162659 9.346170 0.000000 45 H 11.632317 9.326060 2.300776 10.309533 0.000000 46 H 8.412644 7.795665 4.762616 7.313155 4.292191 47 H 13.167649 11.193219 4.724823 11.460965 2.458077 48 H 10.446749 9.977252 6.318520 8.879898 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832808 0.0629475 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0772796310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0350961037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000001335 -0.000000754 2 9 0.000000024 -0.000000990 -0.000000426 3 9 -0.000000021 0.000000725 -0.000000371 4 8 -0.000000137 0.000000712 0.000000131 5 7 0.000000440 -0.000000504 0.000001039 6 7 0.000000312 -0.000000043 -0.000000652 7 7 -0.000000436 0.000000063 0.000001607 8 7 -0.000000288 -0.000000168 0.000001705 9 7 0.000000165 0.000001001 0.000000415 10 6 0.000000104 0.000000014 -0.000000057 11 6 -0.000000064 -0.000000257 -0.000000784 12 6 -0.000000114 -0.000000488 0.000000569 13 6 0.000000008 0.000000260 -0.000000151 14 6 -0.000000028 0.000000479 -0.000001323 15 6 -0.000000124 -0.000000629 -0.000000736 16 6 0.000000083 -0.000000277 -0.000000259 17 6 -0.000000132 0.000000939 -0.000000155 18 6 0.000000072 -0.000000544 -0.000000336 19 6 -0.000000035 -0.000000157 -0.000000382 20 6 0.000000116 0.000001184 -0.000000116 21 6 0.000000131 -0.000000776 0.000001560 22 6 0.000000114 -0.000001408 -0.000000894 23 6 -0.000000037 0.000000591 -0.000000366 24 6 -0.000000165 -0.000000224 -0.000000345 25 6 0.000000291 0.000000397 0.000002230 26 6 -0.000000072 -0.000000773 -0.000000367 27 6 -0.000000005 0.000000402 0.000000082 28 6 0.000000182 -0.000000309 -0.000000240 29 6 -0.000000051 0.000000760 0.000000206 30 6 0.000000076 0.000000355 0.000000112 31 6 -0.000000381 0.000000500 0.000000505 32 1 -0.000000026 -0.000000555 -0.000001059 33 1 -0.000000036 -0.000000587 0.000000621 34 1 0.000000059 -0.000001150 0.000000400 35 1 0.000000012 0.000000931 -0.000001161 36 1 -0.000000004 0.000000732 -0.000001379 37 1 0.000000004 0.000000307 -0.000001845 38 1 0.000000051 0.000000737 0.000000714 39 1 -0.000000050 0.000001323 0.000000109 40 1 -0.000000011 -0.000000571 -0.000000497 41 1 -0.000000029 0.000001666 -0.000000019 42 1 -0.000000010 -0.000001277 0.000001382 43 1 -0.000000013 -0.000001777 -0.000000772 44 1 -0.000000042 0.000000601 0.000002522 45 1 0.000000035 -0.000001229 -0.000000720 46 1 0.000000029 0.000000739 0.000000089 47 1 -0.000000001 -0.000000690 -0.000000291 48 1 -0.000000035 0.000001301 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002522 RMS 0.000000709 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 0.000000075 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 7.87D-11 DEPred=-4.32D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00259 0.00362 0.00494 0.00530 0.00612 Eigenvalues --- 0.00822 0.01109 0.01253 0.01531 0.01728 Eigenvalues --- 0.01792 0.01845 0.01970 0.02000 0.02106 Eigenvalues --- 0.02150 0.02166 0.02178 0.02185 0.02200 Eigenvalues --- 0.02214 0.02224 0.02238 0.02247 0.02276 Eigenvalues --- 0.02285 0.02292 0.02368 0.02467 0.02498 Eigenvalues --- 0.02527 0.03019 0.03397 0.03900 0.04821 Eigenvalues --- 0.05043 0.05203 0.05408 0.05604 0.05686 Eigenvalues --- 0.05773 0.06140 0.06496 0.06962 0.08044 Eigenvalues --- 0.08287 0.08356 0.09241 0.09409 0.12330 Eigenvalues --- 0.13494 0.14274 0.15277 0.15680 0.15719 Eigenvalues --- 0.15907 0.15969 0.15987 0.15994 0.16005 Eigenvalues --- 0.16024 0.16038 0.16117 0.16505 0.16916 Eigenvalues --- 0.17598 0.19262 0.21117 0.21778 0.21929 Eigenvalues --- 0.22488 0.22794 0.22828 0.23516 0.23818 Eigenvalues --- 0.24242 0.24284 0.24552 0.24889 0.25288 Eigenvalues --- 0.25638 0.25899 0.26520 0.27028 0.27233 Eigenvalues --- 0.28333 0.29170 0.29847 0.31397 0.31444 Eigenvalues --- 0.32471 0.33157 0.34007 0.34082 0.34424 Eigenvalues --- 0.34565 0.34636 0.34834 0.34858 0.35288 Eigenvalues --- 0.35420 0.35494 0.35532 0.35642 0.35649 Eigenvalues --- 0.35764 0.35885 0.36121 0.36352 0.36748 Eigenvalues --- 0.37418 0.38999 0.41786 0.42452 0.42755 Eigenvalues --- 0.43032 0.43987 0.44235 0.45956 0.46291 Eigenvalues --- 0.46808 0.47160 0.47524 0.47860 0.48245 Eigenvalues --- 0.48890 0.49508 0.49796 0.50676 0.51673 Eigenvalues --- 0.52949 0.53591 0.55231 0.56343 0.61211 Eigenvalues --- 0.63754 0.66673 1.28121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-9.22903528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59285222D-03 Quartic linear search produced a step of -0.86366. Iteration 1 RMS(Cart)= 0.00004244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.070156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749450 -1.719709 2.594762 2 9 0 -3.548498 -0.954846 1.778527 3 9 0 -6.994538 -0.945061 -1.382984 4 8 0 -0.814695 0.222579 -1.278037 5 7 0 -2.097940 2.014381 0.698576 6 7 0 1.549810 -1.063097 0.252811 7 7 0 -1.832676 2.723067 -0.422918 8 7 0 -3.638112 3.568449 0.633403 9 7 0 8.612147 1.019700 -1.665172 10 6 0 -1.509662 -0.228793 -0.144034 11 6 0 -0.881545 -1.592059 0.276918 12 6 0 -1.347326 0.810974 0.992386 13 6 0 -2.997374 -0.431840 -0.467395 14 6 0 -0.813230 -2.562911 -0.906249 15 6 0 0.483069 -1.423745 0.893559 16 6 0 -3.942577 -0.781205 0.494759 17 6 0 -3.470312 -0.266417 -1.769010 18 6 0 2.649736 -0.992355 1.080793 19 6 0 -5.287165 -0.959090 0.221188 20 6 0 -4.810826 -0.435673 -2.096701 21 6 0 -3.181637 2.524963 1.303414 22 6 0 2.404298 -1.311077 2.387669 23 6 0 -5.698481 -0.778900 -1.090267 24 6 0 3.943153 -0.575757 0.505418 25 6 0 -2.782842 3.642505 -0.414577 26 6 0 5.141575 -0.713958 1.215405 27 6 0 3.975160 -0.026245 -0.781537 28 6 0 6.343815 -0.303472 0.662337 29 6 0 5.172798 0.385629 -1.344635 30 6 0 6.363282 0.250389 -0.622600 31 6 0 7.607151 0.675835 -1.200130 32 1 0 -1.539515 -2.010881 1.044081 33 1 0 -0.290315 1.069766 1.080930 34 1 0 -1.705010 0.422711 1.945127 35 1 0 -0.146059 -2.170499 -1.674233 36 1 0 -1.805647 -2.709203 -1.339328 37 1 0 -0.434482 -3.531955 -0.572754 38 1 0 -0.993022 1.173774 -1.371714 39 1 0 -2.753572 -0.004783 -2.537706 40 1 0 -5.985367 -1.226416 1.003866 41 1 0 -5.166845 -0.304926 -3.111204 42 1 0 -3.589767 2.111641 2.214401 43 1 0 3.087496 -1.316024 3.223792 44 1 0 -2.853469 4.391701 -1.189557 45 1 0 5.144368 -1.157883 2.205020 46 1 0 3.046698 0.073314 -1.331481 47 1 0 7.268788 -0.414868 1.216632 48 1 0 5.191309 0.813089 -2.340778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441128 0.000000 3 F 8.740246 4.676584 0.000000 4 O 4.606257 4.266449 6.290061 0.000000 5 N 5.064245 3.476596 6.088338 2.960451 0.000000 6 N 2.560556 5.322806 8.700324 3.096343 4.793293 7 N 5.959197 4.617082 6.404819 2.831952 1.352905 8 N 7.145786 4.666855 5.975214 4.777042 2.188951 9 N 9.352722 12.792153 15.732404 9.468401 11.012841 10 C 3.850639 2.894865 5.668501 1.404521 2.467366 11 C 2.837049 3.126261 6.367304 2.390662 3.829337 12 C 3.656288 2.929385 6.373150 2.405146 1.448424 13 C 5.007405 2.370958 4.132677 2.418572 2.855252 14 C 3.925563 4.156391 6.407284 2.810193 5.017723 15 C 1.747183 4.154102 7.831117 3.018344 4.303525 16 C 5.225507 1.354072 3.587092 3.732832 3.355521 17 C 6.241871 3.614563 3.609674 2.744535 3.629659 18 C 2.536185 6.237495 9.954118 4.363763 5.632671 19 C 6.530936 2.334156 2.342795 4.862819 4.386409 20 C 7.387506 4.108576 2.353183 4.131896 4.601748 21 C 5.927754 3.531202 5.813434 4.191333 1.341984 22 C 1.717087 5.994475 10.133603 5.113845 5.846524 23 C 7.486012 3.589340 1.339051 4.988946 4.895536 24 C 3.984185 7.608505 11.105654 5.143459 6.575784 25 C 7.091301 5.150880 6.302536 4.039190 2.087819 26 C 4.712210 8.711631 12.413311 6.524685 7.753807 27 C 4.967134 8.001353 11.024529 4.821943 6.575518 28 C 6.085796 9.976373 13.509501 7.435458 8.754255 29 C 6.286280 9.360130 12.239947 5.990083 7.726007 30 C 6.763713 10.269439 13.432745 7.207893 8.743538 31 C 8.195602 11.661047 14.692518 8.434394 9.979258 32 H 2.780064 2.385505 6.064973 3.302414 4.078474 33 H 3.339757 3.898904 7.421388 2.560747 2.075090 34 H 3.322103 2.307351 6.397361 3.349851 2.059537 35 H 4.385142 4.997595 6.963347 2.516121 5.191655 36 H 4.794235 3.979487 5.480757 3.095334 5.152740 37 H 3.836547 4.676228 7.098086 3.839077 5.928340 38 H 5.209740 4.580993 6.364573 0.972290 2.492702 39 H 6.446267 4.490478 4.494808 2.323296 3.870452 40 H 6.937727 2.571416 2.606653 5.834596 5.070310 41 H 8.340396 5.191427 2.595570 4.751839 5.414036 42 H 5.801097 3.097585 5.820401 4.844244 2.129021 43 H 2.454607 6.801151 11.090870 6.153118 6.660109 44 H 8.040611 6.154523 6.757729 4.641767 3.128502 45 H 4.447791 8.705689 12.659862 7.039019 8.048829 46 H 4.889547 7.363822 10.092877 3.864647 5.861415 47 H 6.789965 10.845321 14.507984 8.483655 9.690471 48 H 7.106668 9.822347 12.349224 6.127822 7.988362 6 7 8 9 10 6 N 0.000000 7 N 5.121802 0.000000 8 N 6.964955 2.256122 0.000000 9 N 7.608766 10.655467 12.721966 0.000000 10 C 3.195922 2.982548 4.421963 10.311334 0.000000 11 C 2.488347 4.473782 5.861449 10.036095 1.558918 12 C 3.528812 2.427909 3.602809 10.310058 1.548845 13 C 4.646941 3.363322 4.198168 11.761063 1.535929 14 C 3.029326 5.405038 6.924165 10.111815 2.552273 15 C 1.295592 4.928674 6.478720 8.865632 2.544697 16 C 5.504936 4.192103 4.362500 12.865833 2.575324 17 C 5.470290 3.664809 4.528349 12.151160 2.546784 18 C 1.378549 6.013112 7.780625 6.865787 4.402706 19 C 6.837839 5.089857 4.836104 14.165622 3.864745 20 C 6.809666 4.652802 4.986152 13.508535 3.841014 21 C 6.030301 2.199810 1.321419 12.254455 3.531824 22 C 2.312847 6.490428 7.962283 7.771450 4.785388 23 C 7.377150 5.258667 5.110342 14.434665 4.329455 24 C 2.455485 6.715969 8.640973 5.390403 5.502305 25 C 6.431171 1.322215 1.354708 11.759628 4.084254 26 C 3.734872 7.945906 9.785737 4.831994 6.806057 27 C 2.833243 6.435703 8.537318 4.834921 5.525460 28 C 4.871060 8.785938 10.706609 3.509047 7.895119 29 C 4.216241 7.442435 9.574713 3.511967 6.817201 30 C 5.065679 8.563161 10.612019 2.595417 7.902018 31 C 6.467326 9.690487 11.755212 1.159536 9.222254 32 H 3.326909 4.964705 5.975090 10.935296 2.142042 33 H 2.936145 2.715481 4.201362 9.316513 2.161851 34 H 3.957955 3.303872 3.918312 10.946889 2.197092 35 H 2.795677 5.325171 7.103178 9.321139 2.823321 36 H 4.062470 5.509092 6.830703 11.069839 2.769254 37 H 3.273260 6.411138 7.882499 10.185894 3.500098 38 H 3.756151 2.001384 4.092855 9.610886 1.934247 39 H 5.236994 3.572330 4.858635 11.445106 2.706872 40 H 7.574275 5.905842 5.351408 15.008538 4.727035 41 H 7.550157 5.245218 5.600191 13.917840 4.710083 42 H 6.351539 3.227485 2.150391 12.850296 3.920036 43 H 3.354874 7.336268 8.706434 7.738175 5.801567 44 H 7.157102 2.100975 2.148626 11.960641 4.924216 45 H 4.091571 8.405175 10.096542 5.634337 7.117399 46 H 2.458066 5.626275 7.795090 5.655194 4.718232 47 H 5.835741 9.765828 11.626154 3.488178 8.885225 48 H 4.848433 7.527454 9.715783 3.493031 7.128409 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082944 0.000000 15 C 1.506900 2.890343 3.866465 2.493472 0.000000 16 C 3.174092 3.085125 1.393272 3.863951 4.489793 17 C 3.555961 3.645976 1.394717 3.616396 4.904885 18 C 3.670941 4.385923 5.882254 4.290352 2.217115 19 C 4.451207 4.387505 2.448527 4.884614 5.827829 20 C 4.733977 4.805456 2.437880 4.682210 6.159810 21 C 4.826384 2.529662 3.451435 6.031453 5.402808 22 C 3.915480 4.530409 6.172723 4.771737 2.436427 23 C 5.072799 5.079143 2.793636 5.204060 6.524029 24 C 4.935869 5.490841 7.009850 5.344602 3.583562 25 C 5.611929 3.472436 4.080330 6.529035 6.168004 26 C 6.158718 6.669408 8.315883 6.586331 4.723247 27 C 5.211496 5.672442 6.991382 5.420231 4.117481 28 C 7.349478 7.778469 9.410131 7.667386 5.971332 29 C 6.572348 6.939353 8.257695 6.687197 5.502446 30 C 7.529360 7.897842 9.386767 7.713458 6.299076 31 C 8.909713 9.219981 10.687366 9.026553 7.716496 32 H 1.094018 2.828865 2.627411 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173568 2.617408 34 H 2.742320 1.089221 2.867181 4.223690 3.050063 35 H 2.163913 4.176492 3.550970 1.090368 2.747180 36 H 2.171227 4.247187 2.714197 1.092635 3.446217 37 H 2.164487 4.705739 4.023708 1.092572 2.727000 38 H 3.221839 2.417876 2.722722 3.769854 3.749321 39 H 3.734439 3.886455 2.127910 3.601471 4.925736 40 H 5.168283 5.065818 3.424042 5.673250 6.472385 41 H 5.612475 5.716066 3.422344 5.377200 7.015084 42 H 4.980532 2.865937 3.743294 6.268896 5.552618 43 H 4.951116 5.401013 7.171631 5.816153 3.496374 44 H 6.468726 4.455439 4.879423 7.253238 7.020773 45 H 6.341744 6.891224 8.599820 6.866372 4.849569 46 H 4.559771 5.025132 6.126388 4.693565 3.710011 47 H 8.288352 8.705769 10.403380 8.627846 6.867910 48 H 7.036805 7.339192 8.491993 7.036316 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621678 6.789945 0.000000 19 C 1.383619 2.782380 7.983385 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487649 4.161121 6.813662 4.212254 4.793788 22 C 6.644298 7.271886 1.367388 7.998508 8.540135 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888414 7.760681 1.475648 9.242646 9.133608 25 C 4.662733 4.193659 7.295955 5.277357 4.855285 26 C 9.112940 9.125329 2.510954 10.478892 10.492749 27 C 8.055399 7.514508 2.481610 9.363030 8.893303 28 C 10.298843 10.110880 3.780989 11.657793 11.491552 29 C 9.372030 8.678053 3.761301 10.661656 10.045541 30 C 10.417457 9.913673 4.270407 11.743412 11.291782 31 C 11.764006 11.132010 5.706262 13.075034 12.499817 32 H 2.754736 3.832051 4.311446 3.978480 4.800757 33 H 4.136267 4.474362 3.591135 5.461128 5.727015 34 H 2.925694 4.169652 4.659753 4.208702 5.169070 35 H 4.587833 3.832123 4.098129 5.611694 4.994812 36 H 3.412847 2.987129 5.353036 4.197508 3.843650 37 H 4.583988 4.616386 4.323909 5.549641 5.573307 38 H 4.000692 2.892915 4.896590 5.052337 4.206133 39 H 3.348493 1.083080 6.577581 3.865397 2.147660 40 H 2.151835 3.864704 8.638617 1.082374 3.408568 41 H 3.837791 2.163607 8.896310 3.398124 1.083080 42 H 3.383814 4.640796 7.060542 4.035275 5.154162 43 H 7.560131 8.308705 2.211072 8.903818 9.563793 44 H 5.548155 4.734377 8.026694 6.045166 5.287504 45 H 9.254158 9.528920 2.741254 10.620357 10.868867 46 H 7.274292 6.540510 2.666888 8.539902 7.911088 47 H 11.240552 11.147392 4.656993 12.607103 12.525800 48 H 9.695872 8.747338 4.628862 10.931730 10.082742 21 22 23 24 25 21 C 0.000000 22 C 6.862468 0.000000 23 C 4.793717 8.833701 0.000000 24 C 7.811139 2.540008 9.774896 0.000000 25 C 2.087925 7.700452 5.339132 7.992442 0.000000 26 C 8.931641 3.037012 11.082742 1.399785 9.188688 27 C 7.878796 3.763279 9.707787 1.399728 7.698374 28 C 9.957170 4.417220 12.178445 2.421144 10.001316 29 C 9.021392 4.947070 10.936432 2.420534 8.646644 30 C 9.999434 5.212816 12.114630 2.794989 9.757115 31 C 11.228756 6.624938 13.385371 4.230869 10.833752 32 H 4.830911 4.224761 4.834276 5.692924 5.969449 33 H 3.244508 3.825823 6.113912 4.578342 3.881779 34 H 2.647958 4.481995 5.158032 5.913666 4.134851 35 H 6.334704 4.872573 5.753864 4.900585 6.506179 36 H 6.022784 5.793867 4.352270 6.403389 6.492632 37 H 6.910363 4.664234 5.962953 5.391220 7.550674 38 H 3.711072 5.643512 5.102303 5.563300 3.195966 39 H 4.619205 7.250472 3.371472 7.377855 4.220337 40 H 4.692917 8.503443 2.160548 9.962295 5.997877 41 H 5.606976 9.411277 2.142773 9.805374 5.342048 42 H 1.080417 6.904624 4.870599 8.178485 3.147410 43 H 7.598885 1.079762 9.802704 2.944436 8.502093 44 H 3.131663 8.541799 5.902462 8.587354 1.080221 45 H 9.148694 2.750420 11.338867 2.161119 9.630507 46 H 7.193429 4.020111 8.789915 2.144556 6.896621 47 H 10.856404 5.083089 13.175901 3.404638 10.961678 48 H 9.290688 5.885383 11.076359 3.404059 8.677726 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138672 8.075138 7.516939 8.387214 33 H 5.718845 4.781663 6.787686 6.016396 6.916918 34 H 6.978556 6.316691 8.182693 7.624183 8.468781 35 H 6.199242 4.730664 7.145894 5.910386 7.024112 36 H 7.666262 6.397432 8.729716 7.633919 8.718044 37 H 6.498542 5.637246 7.608802 6.883666 7.779345 38 H 6.920260 5.145016 7.755565 6.216048 7.451779 39 H 8.770526 6.954166 9.648416 8.025160 9.319322 40 H 11.140745 10.190200 12.368394 11.516024 12.542546 41 H 11.187063 9.438287 12.113418 10.512176 11.808698 42 H 9.231378 8.412747 10.340102 9.613969 10.515513 43 H 2.935191 4.300481 4.264965 5.302324 5.289533 44 H 9.786333 8.143396 10.491147 8.971824 10.120296 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229726 3.324492 0.000000 34 H 9.832246 2.600316 1.779572 0.000000 35 H 8.272766 3.058827 4.255708 4.717503 0.000000 36 H 10.003931 2.497822 4.736506 4.539456 1.776682 37 H 9.097635 2.479701 4.891962 4.857299 1.774825 38 H 8.616285 4.034445 2.553444 3.474544 3.463095 39 H 10.468855 4.281070 4.507418 4.623637 3.497861 40 H 13.900816 4.514710 6.141010 4.682632 6.493152 41 H 12.953342 5.773578 6.576040 6.170919 5.545587 42 H 11.793707 4.750618 3.640967 2.545054 6.731814 43 H 6.630677 5.161704 4.657624 5.256072 5.930991 44 H 11.101006 6.907146 4.770756 5.186336 7.115296 45 H 4.585071 6.837373 5.980115 7.034188 6.637967 46 H 4.601958 5.569606 4.236544 5.782471 3.917381 47 H 2.672986 8.953392 7.704713 9.042195 8.149803 48 H 2.675109 8.045873 6.467007 8.128997 6.150901 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967231 4.805641 0.000000 39 H 3.106213 4.656195 2.418279 0.000000 40 H 5.015902 6.213981 6.027255 4.947688 0.000000 41 H 4.496414 6.265197 4.757434 2.498574 4.295687 42 H 6.249209 7.040897 4.525803 5.268870 4.283330 43 H 6.834169 5.632801 6.630867 8.308567 9.340928 44 H 7.179359 8.307603 3.721491 4.599626 6.795816 45 H 7.954351 6.669019 7.476443 9.284424 11.194573 46 H 5.593543 5.068752 4.187120 5.924881 9.419201 47 H 9.702695 8.500501 8.802319 10.710318 13.280682 48 H 7.897268 7.324947 6.270178 7.989295 11.843324 41 42 43 44 45 41 H 0.000000 42 H 6.057148 0.000000 43 H 10.454120 7.573215 0.000000 44 H 5.576983 4.162660 9.346166 0.000000 45 H 11.632320 9.326038 2.300788 10.309531 0.000000 46 H 8.412655 7.795558 4.762608 7.313042 4.292191 47 H 13.167658 11.193168 4.724826 11.460931 2.458078 48 H 10.446764 9.977133 6.318512 8.879765 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832803 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0787220625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0365385248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000002 0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 2220 2129. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1432 723. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000016 -0.000001249 -0.000000876 2 9 0.000000037 -0.000000972 -0.000000378 3 9 -0.000000052 0.000000718 -0.000000373 4 8 0.000000140 0.000000706 0.000000321 5 7 -0.000000016 -0.000000311 0.000001294 6 7 -0.000000018 -0.000000213 -0.000000628 7 7 0.000000136 0.000000263 0.000001554 8 7 0.000000014 -0.000000487 0.000002071 9 7 -0.000000054 0.000000883 0.000000517 10 6 -0.000000134 0.000000069 0.000000043 11 6 0.000000018 -0.000000236 -0.000000881 12 6 -0.000000027 -0.000000602 0.000000516 13 6 -0.000000041 0.000000190 -0.000000248 14 6 -0.000000074 0.000000607 -0.000001335 15 6 0.000000062 -0.000000381 -0.000000712 16 6 0.000000007 -0.000000356 -0.000000418 17 6 -0.000000027 0.000001028 0.000000000 18 6 -0.000000082 -0.000000523 -0.000000549 19 6 -0.000000002 -0.000000126 -0.000000403 20 6 -0.000000033 0.000001101 -0.000000129 21 6 -0.000000058 -0.000000739 0.000001443 22 6 0.000000112 -0.000001554 -0.000000643 23 6 0.000000048 0.000000566 -0.000000315 24 6 0.000000032 -0.000000360 -0.000000332 25 6 -0.000000077 0.000000222 0.000002038 26 6 0.000000028 -0.000000488 -0.000000256 27 6 0.000000008 0.000000230 -0.000000159 28 6 0.000000022 -0.000000417 -0.000000214 29 6 0.000000005 0.000000744 0.000000233 30 6 -0.000000055 0.000000345 0.000000116 31 6 0.000000031 0.000000662 0.000000309 32 1 0.000000049 -0.000000695 -0.000000959 33 1 0.000000017 -0.000000585 0.000000607 34 1 0.000000050 -0.000001048 0.000000324 35 1 -0.000000027 0.000000906 -0.000001151 36 1 0.000000005 0.000000709 -0.000001362 37 1 0.000000027 0.000000326 -0.000001877 38 1 -0.000000039 0.000000760 0.000000670 39 1 -0.000000068 0.000001361 0.000000099 40 1 0.000000015 -0.000000583 -0.000000524 41 1 -0.000000028 0.000001675 -0.000000048 42 1 0.000000035 -0.000001203 0.000001197 43 1 0.000000049 -0.000001793 -0.000000693 44 1 -0.000000025 0.000000643 0.000002476 45 1 0.000000022 -0.000001152 -0.000000625 46 1 -0.000000026 0.000000748 0.000000072 47 1 0.000000023 -0.000000659 -0.000000240 48 1 -0.000000044 0.000001272 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002476 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000064 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -7.41D-11 DEPred=-9.07D-12 R= 8.17D+00 Trust test= 8.17D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00259 0.00362 0.00494 0.00530 0.00612 Eigenvalues --- 0.00822 0.01109 0.01253 0.01531 0.01728 Eigenvalues --- 0.01792 0.01845 0.01970 0.02000 0.02106 Eigenvalues --- 0.02150 0.02166 0.02178 0.02185 0.02200 Eigenvalues --- 0.02214 0.02224 0.02238 0.02247 0.02276 Eigenvalues --- 0.02285 0.02292 0.02368 0.02467 0.02498 Eigenvalues --- 0.02527 0.03019 0.03397 0.03900 0.04821 Eigenvalues --- 0.05043 0.05203 0.05408 0.05604 0.05686 Eigenvalues --- 0.05773 0.06140 0.06496 0.06962 0.08043 Eigenvalues --- 0.08287 0.08356 0.09241 0.09409 0.12330 Eigenvalues --- 0.13494 0.14274 0.15277 0.15680 0.15719 Eigenvalues --- 0.15907 0.15969 0.15987 0.15994 0.16005 Eigenvalues --- 0.16024 0.16038 0.16117 0.16505 0.16916 Eigenvalues --- 0.17598 0.19262 0.21117 0.21778 0.21929 Eigenvalues --- 0.22488 0.22794 0.22828 0.23516 0.23818 Eigenvalues --- 0.24242 0.24284 0.24552 0.24889 0.25288 Eigenvalues --- 0.25638 0.25899 0.26520 0.27028 0.27233 Eigenvalues --- 0.28333 0.29170 0.29847 0.31397 0.31444 Eigenvalues --- 0.32471 0.33157 0.34007 0.34082 0.34424 Eigenvalues --- 0.34565 0.34636 0.34834 0.34858 0.35288 Eigenvalues --- 0.35420 0.35494 0.35532 0.35642 0.35649 Eigenvalues --- 0.35764 0.35885 0.36121 0.36352 0.36748 Eigenvalues --- 0.37418 0.38999 0.41786 0.42452 0.42755 Eigenvalues --- 0.43032 0.43987 0.44235 0.45956 0.46291 Eigenvalues --- 0.46808 0.47160 0.47524 0.47860 0.48245 Eigenvalues --- 0.48890 0.49508 0.49796 0.50676 0.51673 Eigenvalues --- 0.52949 0.53591 0.55231 0.56343 0.61211 Eigenvalues --- 0.63754 0.66673 1.28121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.40427217D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59285226D-03 Quartic linear search produced a step of -0.13584. Iteration 1 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 -0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 -0.00000 0.00000 0.00000 1.87595 A21 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D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 -0.00000 -0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 -0.00000 -0.00000 -0.00000 -0.00000 0.02638 D103 0.01007 -0.00000 -0.00000 0.00000 -0.00000 0.01007 D104 -3.11710 -0.00000 -0.00000 0.00000 -0.00000 -3.11710 D105 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D106 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 0.00000 0.00000 -0.00000 -0.00000 3.13440 D109 -0.00490 0.00000 0.00000 -0.00000 0.00000 -0.00490 D110 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D111 3.12247 0.00000 0.00000 -0.00000 0.00000 3.12247 D112 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.995183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749452 -1.719699 2.594764 2 9 0 -3.548496 -0.954856 1.778526 3 9 0 -6.994537 -0.945073 -1.382984 4 8 0 -0.814697 0.222589 -1.278033 5 7 0 -2.097949 2.014384 0.698580 6 7 0 1.549812 -1.063092 0.252812 7 7 0 -1.832681 2.723074 -0.422912 8 7 0 -3.638131 3.568442 0.633398 9 7 0 8.612156 1.019677 -1.665178 10 6 0 -1.509663 -0.228787 -0.144031 11 6 0 -0.881543 -1.592052 0.276918 12 6 0 -1.347332 0.810980 0.992390 13 6 0 -2.997375 -0.431838 -0.467394 14 6 0 -0.813223 -2.562900 -0.906253 15 6 0 0.483071 -1.423737 0.893560 16 6 0 -3.942577 -0.781211 0.494759 17 6 0 -3.470313 -0.266411 -1.769007 18 6 0 2.649739 -0.992351 1.080793 19 6 0 -5.287164 -0.959101 0.221188 20 6 0 -4.810826 -0.435672 -2.096699 21 6 0 -3.181653 2.524958 1.303411 22 6 0 2.404300 -1.311071 2.387670 23 6 0 -5.698480 -0.778907 -1.090267 24 6 0 3.943157 -0.575758 0.505417 25 6 0 -2.782853 3.642505 -0.414576 26 6 0 5.141578 -0.713958 1.215406 27 6 0 3.975166 -0.026250 -0.781539 28 6 0 6.343819 -0.303477 0.662336 29 6 0 5.172805 0.385618 -1.344639 30 6 0 6.363288 0.250378 -0.622602 31 6 0 7.607159 0.675817 -1.200134 32 1 0 -1.539511 -2.010879 1.044079 33 1 0 -0.290322 1.069774 1.080936 34 1 0 -1.705017 0.422715 1.945130 35 1 0 -0.146041 -2.170490 -1.674227 36 1 0 -1.805638 -2.709181 -1.339342 37 1 0 -0.434488 -3.531948 -0.572758 38 1 0 -0.993024 1.173784 -1.371707 39 1 0 -2.753575 -0.004771 -2.537702 40 1 0 -5.985364 -1.226433 1.003864 41 1 0 -5.166846 -0.304923 -3.111202 42 1 0 -3.589786 2.111633 2.214394 43 1 0 3.087498 -1.316018 3.223793 44 1 0 -2.853480 4.391702 -1.189555 45 1 0 5.144369 -1.157879 2.205023 46 1 0 3.046705 0.073308 -1.331485 47 1 0 7.268792 -0.414873 1.216632 48 1 0 5.191318 0.813074 -2.340783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441124 0.000000 3 F 8.740245 4.676584 0.000000 4 O 4.606256 4.266449 6.290062 0.000000 5 N 5.064245 3.476602 6.088339 2.960450 0.000000 6 N 2.560556 5.322806 8.700325 3.096346 4.793300 7 N 5.959195 4.617090 6.404826 2.831951 1.352905 8 N 7.145787 4.666860 5.975206 4.777037 2.188951 9 N 9.352722 12.792160 15.732410 9.468410 11.012862 10 C 3.850638 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126258 6.367303 2.390661 3.829338 12 C 3.656288 2.929387 6.373150 2.405145 1.448424 13 C 5.007405 2.370958 4.132677 2.418573 2.855252 14 C 3.925565 4.156388 6.407283 2.810190 5.017722 15 C 1.747183 4.154100 7.831117 3.018344 4.303528 16 C 5.225506 1.354072 3.587092 3.732832 3.355525 17 C 6.241871 3.614563 3.609674 2.744536 3.629655 18 C 2.536185 6.237496 9.954119 4.363766 5.632680 19 C 6.530934 2.334156 2.342795 4.862820 4.386412 20 C 7.387506 4.108576 2.353183 4.131897 4.601746 21 C 5.927756 3.531206 5.813426 4.191329 1.341984 22 C 1.717087 5.994475 10.133603 5.113846 5.846530 23 C 7.486011 3.589340 1.339051 4.988947 4.895536 24 C 3.984184 7.608508 11.105656 5.143464 6.575797 25 C 7.091300 5.150887 6.302537 4.039187 2.087819 26 C 4.712210 8.711632 12.413313 6.524689 7.753819 27 C 4.967134 8.001358 11.024534 4.821951 6.575535 28 C 6.085795 9.976376 13.509504 7.435464 8.754269 29 C 6.286280 9.360136 12.239952 5.990091 7.726027 30 C 6.763713 10.269444 13.432750 7.207900 8.743556 31 C 8.195602 11.661053 14.692523 8.434402 9.979278 32 H 2.780065 2.385502 6.064972 3.302414 4.078476 33 H 3.339755 3.898905 7.421389 2.560747 2.075090 34 H 3.322104 2.307353 6.397360 3.349851 2.059537 35 H 4.385135 4.997597 6.963359 2.516127 5.191660 36 H 4.794241 3.979487 5.480753 3.095319 5.152732 37 H 3.836555 4.676215 7.098072 3.839078 5.928339 38 H 5.209737 4.580995 6.364577 0.972290 2.492700 39 H 6.446268 4.490478 4.494808 2.323297 3.870446 40 H 6.937724 2.571416 2.606653 5.834597 5.070315 41 H 8.340397 5.191427 2.595570 4.751840 5.414033 42 H 5.801101 3.097586 5.820388 4.844239 2.129021 43 H 2.454607 6.801151 11.090871 6.153119 6.660115 44 H 8.040610 6.154530 6.757732 4.641764 3.128502 45 H 4.447790 8.705689 12.659862 7.039022 8.048838 46 H 4.889547 7.363828 10.092883 3.864655 5.861433 47 H 6.789964 10.845323 14.507986 8.483661 9.690485 48 H 7.106669 9.822354 12.349231 6.127832 7.988384 6 7 8 9 10 6 N 0.000000 7 N 5.121807 0.000000 8 N 6.964963 2.256122 0.000000 9 N 7.608765 10.655487 12.721996 0.000000 10 C 3.195925 2.982549 4.421959 10.311342 0.000000 11 C 2.488346 4.473783 5.861447 10.036094 1.558918 12 C 3.528819 2.427910 3.602809 10.310074 1.548845 13 C 4.646943 3.363325 4.198161 11.761071 1.535929 14 C 3.029322 5.405037 6.924159 10.111805 2.552272 15 C 1.295592 4.928675 6.478722 8.865632 2.544698 16 C 5.504937 4.192110 4.362499 12.865840 2.575324 17 C 5.470293 3.664810 4.528335 12.151167 2.546784 18 C 1.378549 6.013119 7.780636 6.865787 4.402709 19 C 6.837840 5.089865 4.836101 14.165628 3.864745 20 C 6.809668 4.652804 4.986139 13.508542 3.841014 21 C 6.030309 2.199810 1.321419 12.254481 3.531820 22 C 2.312847 6.490431 7.962291 7.771450 4.785390 23 C 7.377151 5.258672 5.110334 14.434671 4.329455 24 C 2.455485 6.715980 8.640989 5.390403 5.502311 25 C 6.431177 1.322215 1.354708 11.759654 4.084252 26 C 3.734872 7.945915 9.785754 4.831994 6.806062 27 C 2.833242 6.435719 8.537338 4.834921 5.525467 28 C 4.871060 8.785950 10.706629 3.509047 7.895124 29 C 4.216241 7.442454 9.574737 3.511966 6.817209 30 C 5.065679 8.563178 10.612043 2.595417 7.902025 31 C 6.467326 9.690506 11.755239 1.159536 9.222262 32 H 3.326909 4.964708 5.975089 10.935296 2.142043 33 H 2.936154 2.715480 4.201363 9.316532 2.161851 34 H 3.957963 3.303872 3.918312 10.946905 2.197092 35 H 2.795663 5.325177 7.103180 9.321119 2.823327 36 H 4.062463 5.509081 6.830688 11.069823 2.769246 37 H 3.273265 6.411138 7.882492 10.185894 3.500097 38 H 3.756154 2.001383 4.092850 9.610898 1.934247 39 H 5.236998 3.572327 4.858618 11.445114 2.706873 40 H 7.574275 5.905850 5.351409 15.008544 4.727035 41 H 7.550159 5.245219 5.600175 13.917846 4.710083 42 H 6.351547 3.227485 2.150390 12.850324 3.920031 43 H 3.354874 7.336271 8.706444 7.738175 5.801569 44 H 7.157107 2.100975 2.148626 11.960668 4.924215 45 H 4.091571 8.405181 10.096555 5.634337 7.117402 46 H 2.458066 5.626292 7.795111 5.655194 4.718241 47 H 5.835741 9.765840 11.626174 3.488179 8.885230 48 H 4.848432 7.527476 9.715810 3.493031 7.128418 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082943 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863949 4.489793 17 C 3.555962 3.645975 1.394717 3.616397 4.904887 18 C 3.670941 4.385931 5.882257 4.290348 2.217115 19 C 4.451205 4.387506 2.448527 4.884612 5.827828 20 C 4.733977 4.805456 2.437880 4.682210 6.159811 21 C 4.826383 2.529661 3.451428 6.031449 5.402811 22 C 3.915481 4.530414 6.172724 4.771735 2.436427 23 C 5.072798 5.079143 2.793636 5.204058 6.524029 24 C 4.935868 5.490852 7.009854 5.344596 3.583562 25 C 5.611928 3.472436 4.080329 6.529031 6.168005 26 C 6.158717 6.669418 8.315886 6.586326 4.723247 27 C 5.211495 5.672457 6.991388 5.420223 4.117481 28 C 7.349478 7.778480 9.410136 7.667380 5.971332 29 C 6.572348 6.939368 8.257702 6.687188 5.502446 30 C 7.529360 7.897857 9.386773 7.713450 6.299076 31 C 8.909712 9.219997 10.687373 9.026544 7.716496 32 H 1.094018 2.828868 2.627411 2.153141 2.111453 33 H 2.842765 1.091827 3.461257 4.173568 2.617412 34 H 2.742322 1.089221 2.867180 4.223692 3.050067 35 H 2.163913 4.176495 3.550980 1.090368 2.747172 36 H 2.171226 4.247182 2.714189 1.092635 3.446216 37 H 2.164487 4.705741 4.023701 1.092572 2.727005 38 H 3.221839 2.417875 2.722724 3.769852 3.749321 39 H 3.734441 3.886453 2.127910 3.601474 4.925738 40 H 5.168280 5.065819 3.424042 5.673247 6.472384 41 H 5.612475 5.716064 3.422344 5.377201 7.015085 42 H 4.980530 2.865936 3.743285 6.268891 5.552621 43 H 4.951117 5.401018 7.171632 5.816152 3.496374 44 H 6.468725 4.455439 4.879423 7.253234 7.020774 45 H 6.341743 6.891231 8.599822 6.866369 4.849568 46 H 4.559771 5.025148 6.126395 4.693555 3.710011 47 H 8.288352 8.705780 10.403384 8.627840 6.867910 48 H 7.036805 7.339209 8.492001 7.036305 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621679 6.789948 0.000000 19 C 1.383619 2.782380 7.983386 0.000000 20 C 2.754797 1.390326 8.128123 2.423525 0.000000 21 C 3.487647 4.161109 6.813674 4.212250 4.793776 22 C 6.644298 7.271888 1.367388 7.998509 8.540137 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888417 7.760686 1.475648 9.242649 9.133612 25 C 4.662737 4.193652 7.295963 5.277361 4.855280 26 C 9.112943 9.125333 2.510954 10.478894 10.492752 27 C 8.055405 7.514514 2.481610 9.363035 8.893308 28 C 10.298847 10.110885 3.780989 11.657796 11.491556 29 C 9.372036 8.678060 3.761301 10.661662 10.045547 30 C 10.417462 9.913679 4.270407 11.743417 11.291787 31 C 11.764012 11.132017 5.706262 13.075040 12.499824 32 H 2.754734 3.832052 4.311446 3.978478 4.800757 33 H 4.136268 4.474362 3.591144 5.461129 5.727015 34 H 2.925695 4.169650 4.659762 4.208702 5.169068 35 H 4.587840 3.832138 4.098114 5.611703 4.994827 36 H 3.412844 2.987119 5.353031 4.197506 3.843643 37 H 4.583976 4.616382 4.323915 5.549627 5.573299 38 H 4.000695 2.892917 4.896593 5.052341 4.206135 39 H 3.348493 1.083080 6.577585 3.865397 2.147660 40 H 2.151835 3.864704 8.638618 1.082374 3.408568 41 H 3.837791 2.163607 8.896313 3.398124 1.083080 42 H 3.383808 4.640782 7.060555 4.035265 5.154147 43 H 7.560132 8.308707 2.211073 8.903819 9.563795 44 H 5.548160 4.734371 8.026701 6.045172 5.287500 45 H 9.254159 9.528923 2.741254 10.620357 10.868869 46 H 7.274299 6.540516 2.666889 8.539907 7.911094 47 H 11.240556 11.147397 4.656993 12.607106 12.525804 48 H 9.695879 8.747346 4.628863 10.931737 10.082749 21 22 23 24 25 21 C 0.000000 22 C 6.862478 0.000000 23 C 4.793709 8.833702 0.000000 24 C 7.811155 2.540008 9.774899 0.000000 25 C 2.087925 7.700458 5.339132 7.992455 0.000000 26 C 8.931657 3.037012 11.082744 1.399785 9.188701 27 C 7.878815 3.763279 9.707792 1.399728 7.698393 28 C 9.957190 4.417220 12.178449 2.421144 10.001333 29 C 9.021414 4.947071 10.936438 2.420534 8.646666 30 C 9.999457 5.212816 12.114635 2.794989 9.757136 31 C 11.228781 6.624938 13.385377 4.230869 10.833776 32 H 4.830911 4.224762 4.834275 5.692924 5.969450 33 H 3.244510 3.825829 6.113912 4.578356 3.881780 34 H 2.647958 4.482002 5.158031 5.913678 4.134851 35 H 6.334707 4.872561 5.753876 4.900568 6.506183 36 H 6.022772 5.793868 4.352266 6.403380 6.492616 37 H 6.910357 4.664241 5.962941 5.391224 7.550670 38 H 3.711068 5.643513 5.102306 5.563307 3.195962 39 H 4.619192 7.250474 3.371472 7.377860 4.220326 40 H 4.692917 8.503443 2.160548 9.962297 5.997884 41 H 5.606963 9.411279 2.142773 9.805378 5.342041 42 H 1.080417 6.904636 4.870585 8.178502 3.147410 43 H 7.598896 1.079762 9.802705 2.944436 8.502100 44 H 3.131663 8.541804 5.902465 8.587367 1.080221 45 H 9.148706 2.750419 11.338868 2.161119 9.630516 46 H 7.193448 4.020112 8.789921 2.144556 6.896640 47 H 10.856424 5.083088 13.175904 3.404638 10.961694 48 H 9.290712 5.885383 11.076366 3.404059 8.677751 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138672 8.075137 7.516939 8.387213 33 H 5.718857 4.781681 6.787700 6.016415 6.916935 34 H 6.978566 6.316705 8.182705 7.624198 8.468795 35 H 6.199225 4.730645 7.145876 5.910368 7.024093 36 H 7.666255 6.397418 8.729706 7.633903 8.718030 37 H 6.498547 5.637247 7.608806 6.883666 7.779346 38 H 6.920266 5.145026 7.755572 6.216060 7.451790 39 H 8.770531 6.954173 9.648422 8.025167 9.319329 40 H 11.140746 10.190204 12.368397 11.516029 12.542551 41 H 11.187067 9.438292 12.113422 10.512182 11.808703 42 H 9.231396 8.412767 10.340123 9.613993 10.515536 43 H 2.935190 4.300482 4.264965 5.302325 5.289533 44 H 9.786346 8.143414 10.491164 8.971846 10.120317 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229744 3.324494 0.000000 34 H 9.832261 2.600321 1.779572 0.000000 35 H 8.272747 3.058828 4.255709 4.717507 0.000000 36 H 10.003916 2.497828 4.736500 4.539456 1.776682 37 H 9.097636 2.479695 4.891967 4.857300 1.774825 38 H 8.616296 4.034446 2.553443 3.474543 3.463101 39 H 10.468863 4.281072 4.507417 4.623635 3.497879 40 H 13.900822 4.514707 6.141011 4.682632 6.493159 41 H 12.953348 5.773578 6.576040 6.170917 5.545603 42 H 11.793733 4.750618 3.640969 2.545054 6.731815 43 H 6.630677 5.161705 4.657629 5.256079 5.930978 44 H 11.101031 6.907148 4.770756 5.186336 7.115301 45 H 4.585071 6.837372 5.980124 7.034196 6.637952 46 H 4.601958 5.569606 4.236563 5.782486 3.917362 47 H 2.672987 8.953391 7.704726 9.042207 8.149786 48 H 2.675109 8.045873 6.467027 8.129014 6.150882 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967217 4.805643 0.000000 39 H 3.106201 4.656194 2.418279 0.000000 40 H 5.015902 6.213965 6.027258 4.947688 0.000000 41 H 4.496406 6.265190 4.757436 2.498574 4.295687 42 H 6.249198 7.040890 4.525799 5.268855 4.283324 43 H 6.834170 5.632809 6.630867 8.308569 9.340928 44 H 7.179343 8.307599 3.721488 4.599615 6.795825 45 H 7.954348 6.669026 7.476447 9.284429 11.194572 46 H 5.593526 5.068751 4.187132 5.924888 9.419206 47 H 9.702687 8.500505 8.802326 10.710324 13.280683 48 H 7.897250 7.324945 6.270192 7.989303 11.843330 41 42 43 44 45 41 H 0.000000 42 H 6.057131 0.000000 43 H 10.454122 7.573229 0.000000 44 H 5.576977 4.162660 9.346172 0.000000 45 H 11.632323 9.326053 2.300786 10.309540 0.000000 46 H 8.412661 7.795578 4.762609 7.313060 4.292191 47 H 13.167662 11.193189 4.724825 11.460947 2.458078 48 H 10.446770 9.977158 6.318513 8.879790 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832807 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0783354804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0361519401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 316 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000028 -0.000001338 -0.000000894 2 9 0.000000007 -0.000000945 -0.000000426 3 9 -0.000000025 0.000000761 -0.000000367 4 8 0.000000057 0.000000719 0.000000266 5 7 0.000000122 -0.000000358 0.000001180 6 7 0.000000135 -0.000000155 -0.000000607 7 7 -0.000000210 0.000000070 0.000001573 8 7 0.000000032 -0.000000151 0.000002064 9 7 0.000000071 0.000001006 0.000000467 10 6 0.000000021 0.000000072 0.000000034 11 6 -0.000000051 -0.000000180 -0.000000808 12 6 -0.000000118 -0.000000614 0.000000550 13 6 -0.000000004 0.000000220 -0.000000246 14 6 -0.000000045 0.000000486 -0.000001375 15 6 -0.000000127 -0.000000457 -0.000000651 16 6 0.000000037 -0.000000289 -0.000000320 17 6 -0.000000000 0.000000909 -0.000000032 18 6 0.000000046 -0.000000506 -0.000000430 19 6 0.000000008 -0.000000113 -0.000000374 20 6 0.000000016 0.000001127 -0.000000134 21 6 0.000000062 -0.000000827 0.000001458 22 6 0.000000057 -0.000001480 -0.000000770 23 6 -0.000000045 0.000000576 -0.000000300 24 6 -0.000000014 -0.000000366 -0.000000368 25 6 0.000000038 0.000000202 0.000002055 26 6 -0.000000009 -0.000000543 -0.000000332 27 6 0.000000042 0.000000238 -0.000000060 28 6 0.000000082 -0.000000369 -0.000000341 29 6 0.000000079 0.000000787 0.000000268 30 6 0.000000109 0.000000401 0.000000082 31 6 -0.000000344 0.000000489 0.000000492 32 1 0.000000076 -0.000000590 -0.000001028 33 1 0.000000001 -0.000000618 0.000000598 34 1 0.000000056 -0.000001068 0.000000321 35 1 -0.000000095 0.000000949 -0.000001173 36 1 -0.000000034 0.000000630 -0.000001346 37 1 0.000000093 0.000000318 -0.000001875 38 1 -0.000000042 0.000000718 0.000000666 39 1 -0.000000023 0.000001324 0.000000075 40 1 0.000000003 -0.000000540 -0.000000532 41 1 -0.000000039 0.000001668 -0.000000054 42 1 0.000000030 -0.000001220 0.000001295 43 1 0.000000006 -0.000001778 -0.000000729 44 1 -0.000000028 0.000000634 0.000002485 45 1 0.000000033 -0.000001211 -0.000000668 46 1 -0.000000029 0.000000791 0.000000100 47 1 -0.000000018 -0.000000699 -0.000000288 48 1 -0.000000050 0.000001319 0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002485 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000080 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= 4.68D-11 DEPred=-8.00D-12 R=-5.86D+00 Trust test=-5.86D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00259 0.00362 0.00494 0.00530 0.00612 Eigenvalues --- 0.00822 0.01109 0.01253 0.01531 0.01728 Eigenvalues --- 0.01792 0.01845 0.01970 0.02000 0.02106 Eigenvalues --- 0.02150 0.02166 0.02178 0.02185 0.02200 Eigenvalues --- 0.02214 0.02224 0.02238 0.02247 0.02276 Eigenvalues --- 0.02285 0.02292 0.02368 0.02467 0.02498 Eigenvalues --- 0.02527 0.03019 0.03397 0.03900 0.04821 Eigenvalues --- 0.05043 0.05203 0.05408 0.05604 0.05686 Eigenvalues --- 0.05773 0.06140 0.06496 0.06962 0.08043 Eigenvalues --- 0.08287 0.08356 0.09241 0.09409 0.12330 Eigenvalues --- 0.13494 0.14274 0.15277 0.15680 0.15719 Eigenvalues --- 0.15907 0.15969 0.15987 0.15994 0.16005 Eigenvalues --- 0.16024 0.16038 0.16117 0.16505 0.16916 Eigenvalues --- 0.17598 0.19262 0.21117 0.21778 0.21929 Eigenvalues --- 0.22488 0.22794 0.22828 0.23516 0.23818 Eigenvalues --- 0.24242 0.24284 0.24552 0.24889 0.25288 Eigenvalues --- 0.25638 0.25899 0.26520 0.27028 0.27233 Eigenvalues --- 0.28333 0.29170 0.29847 0.31397 0.31444 Eigenvalues --- 0.32471 0.33157 0.34007 0.34082 0.34424 Eigenvalues --- 0.34565 0.34636 0.34834 0.34858 0.35288 Eigenvalues --- 0.35420 0.35494 0.35532 0.35642 0.35649 Eigenvalues --- 0.35764 0.35885 0.36121 0.36352 0.36748 Eigenvalues --- 0.37418 0.38999 0.41786 0.42452 0.42755 Eigenvalues --- 0.43032 0.43987 0.44235 0.45956 0.46291 Eigenvalues --- 0.46808 0.47160 0.47524 0.47860 0.48245 Eigenvalues --- 0.48890 0.49508 0.49796 0.50676 0.51673 Eigenvalues --- 0.52949 0.53591 0.55231 0.56343 0.61211 Eigenvalues --- 0.63754 0.66673 1.28121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.48768123D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59285223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 -0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 -0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 0.00000 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2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 -0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82729 0.00000 0.00000 -0.00000 -0.00000 -2.82730 D6 -0.74197 -0.00000 0.00000 -0.00001 -0.00001 -0.74197 D7 1.37386 -0.00000 0.00000 -0.00001 -0.00001 1.37385 D8 3.03543 0.00000 0.00000 0.00001 0.00001 3.03544 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 0.00001 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-0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.125354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749450 -1.719733 2.594758 2 9 0 -3.548498 -0.954823 1.778532 3 9 0 -6.994544 -0.945044 -1.382972 4 8 0 -0.814694 0.222562 -1.278045 5 7 0 -2.097926 2.014379 0.698565 6 7 0 1.549806 -1.063107 0.252810 7 7 0 -1.832667 2.723054 -0.422937 8 7 0 -3.638083 3.568462 0.633398 9 7 0 8.612130 1.019755 -1.665153 10 6 0 -1.509661 -0.228802 -0.144038 11 6 0 -0.881549 -1.592069 0.276918 12 6 0 -1.347317 0.810970 0.992377 13 6 0 -2.997374 -0.431843 -0.467396 14 6 0 -0.813239 -2.562925 -0.906246 15 6 0 0.483066 -1.423757 0.893557 16 6 0 -3.942578 -0.781192 0.494763 17 6 0 -3.470313 -0.266431 -1.769011 18 6 0 2.649734 -0.992371 1.080790 19 6 0 -5.287168 -0.959070 0.221197 20 6 0 -4.810828 -0.435681 -2.096698 21 6 0 -3.181610 2.524975 1.303412 22 6 0 2.404298 -1.311105 2.387664 23 6 0 -5.698485 -0.778891 -1.090260 24 6 0 3.943149 -0.575764 0.505418 25 6 0 -2.782823 3.642502 -0.414591 26 6 0 5.141573 -0.713968 1.215402 27 6 0 3.975151 -0.026233 -0.781529 28 6 0 6.343809 -0.303469 0.662337 29 6 0 5.172786 0.385656 -1.344623 30 6 0 6.363271 0.250411 -0.622591 31 6 0 7.607137 0.675874 -1.200115 32 1 0 -1.539519 -2.010886 1.044083 33 1 0 -0.290304 1.069757 1.080914 34 1 0 -1.704997 0.422713 1.945121 35 1 0 -0.146074 -2.170514 -1.674235 36 1 0 -1.805659 -2.709221 -1.339318 37 1 0 -0.434487 -3.531966 -0.572750 38 1 0 -0.993019 1.173757 -1.371727 39 1 0 -2.753572 -0.004810 -2.537711 40 1 0 -5.985370 -1.226383 1.003879 41 1 0 -5.166848 -0.304942 -3.111203 42 1 0 -3.589734 2.111664 2.214405 43 1 0 3.087497 -1.316056 3.223786 44 1 0 -2.853452 4.391694 -1.189576 45 1 0 5.144368 -1.157908 2.205010 46 1 0 3.046688 0.073330 -1.331470 47 1 0 7.268784 -0.414869 1.216629 48 1 0 5.191293 0.813133 -2.340758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441133 0.000000 3 F 8.740247 4.676584 0.000000 4 O 4.606263 4.266449 6.290060 0.000000 5 N 5.064256 3.476586 6.088337 2.960452 0.000000 6 N 2.560557 5.322806 8.700324 3.096340 4.793283 7 N 5.959209 4.617069 6.404810 2.831950 1.352904 8 N 7.145795 4.666847 5.975225 4.777048 2.188951 9 N 9.352720 12.792138 15.732398 9.468388 11.012798 10 C 3.850644 2.894865 5.668501 1.404521 2.467366 11 C 2.837048 3.126267 6.367305 2.390662 3.829337 12 C 3.656298 2.929380 6.373150 2.405145 1.448424 13 C 5.007408 2.370957 4.132677 2.418572 2.855253 14 C 3.925557 4.156401 6.407288 2.810191 5.017723 15 C 1.747183 4.154105 7.831118 3.018344 4.303524 16 C 5.225511 1.354072 3.587092 3.732832 3.355517 17 C 6.241872 3.614563 3.609674 2.744535 3.629665 18 C 2.536185 6.237494 9.954118 4.363763 5.632665 19 C 6.530938 2.334156 2.342795 4.862819 4.386404 20 C 7.387506 4.108576 2.353183 4.131896 4.601753 21 C 5.927762 3.531196 5.813447 4.191339 1.341984 22 C 1.717087 5.994477 10.133604 5.113850 5.846530 23 C 7.486014 3.589340 1.339051 4.988946 4.895536 24 C 3.984184 7.608500 11.105652 5.143455 6.575768 25 C 7.091312 5.150869 6.302534 4.039193 2.087819 26 C 4.712211 8.711627 12.413310 6.524682 7.753795 27 C 4.967133 8.001343 11.024525 4.821934 6.575487 28 C 6.085796 9.976367 13.509499 7.435453 8.754234 29 C 6.286278 9.360117 12.239941 5.990071 7.725970 30 C 6.763712 10.269428 13.432741 7.207883 8.743506 31 C 8.195601 11.661034 14.692512 8.434382 9.979219 32 H 2.780062 2.385514 6.064974 3.302414 4.078475 33 H 3.339771 3.898900 7.421388 2.560744 2.075090 34 H 3.322110 2.307347 6.397364 3.349850 2.059538 35 H 4.385142 4.997599 6.963344 2.516114 5.191650 36 H 4.794228 3.979496 5.480762 3.095338 5.152745 37 H 3.836535 4.676244 7.098096 3.839073 5.928340 38 H 5.209750 4.580989 6.364570 0.972290 2.492704 39 H 6.446267 4.490477 4.494808 2.323296 3.870462 40 H 6.937730 2.571416 2.606653 5.834596 5.070303 41 H 8.340396 5.191427 2.595570 4.751839 5.414043 42 H 5.801102 3.097584 5.820422 4.844250 2.129021 43 H 2.454607 6.801153 11.090871 6.153123 6.660116 44 H 8.040624 6.154511 6.757723 4.641769 3.128502 45 H 4.447793 8.705690 12.659862 7.039019 8.048826 46 H 4.889545 7.363809 10.092873 3.864634 5.861378 47 H 6.789966 10.845316 14.507982 8.483651 9.690453 48 H 7.106666 9.822330 12.349217 6.127807 7.988316 6 7 8 9 10 6 N 0.000000 7 N 5.121795 0.000000 8 N 6.964946 2.256122 0.000000 9 N 7.608766 10.655427 12.721909 0.000000 10 C 3.195918 2.982545 4.421968 10.311321 0.000000 11 C 2.488347 4.473780 5.861453 10.036095 1.558918 12 C 3.528802 2.427909 3.602810 10.310026 1.548845 13 C 4.646939 3.363316 4.198177 11.761052 1.535929 14 C 3.029331 5.405034 6.924172 10.111830 2.552272 15 C 1.295592 4.928674 6.478720 8.865632 2.544697 16 C 5.504935 4.192093 4.362502 12.865821 2.575323 17 C 5.470288 3.664808 4.528368 12.151152 2.546784 18 C 1.378549 6.013111 7.780617 6.865786 4.402704 19 C 6.837839 5.089845 4.836107 14.165612 3.864745 20 C 6.809664 4.652798 4.986172 13.508528 3.841014 21 C 6.030291 2.199810 1.321419 12.254402 3.531829 22 C 2.312847 6.490438 7.962285 7.771449 4.785391 23 C 7.377150 5.258658 5.110354 14.434657 4.329455 24 C 2.455484 6.715958 8.640953 5.390403 5.502300 25 C 6.431164 1.322215 1.354708 11.759578 4.084255 26 C 3.734872 7.945898 9.785719 4.831993 6.806054 27 C 2.833242 6.435676 8.537282 4.834920 5.525449 28 C 4.871060 8.785922 10.706581 3.509047 7.895113 29 C 4.216241 7.442400 9.574667 3.511966 6.817189 30 C 5.065679 8.563132 10.611978 2.595417 7.902007 31 C 6.467326 9.690452 11.755161 1.159536 9.222241 32 H 3.326910 4.964703 5.975094 10.935297 2.142043 33 H 2.936132 2.715482 4.201360 9.316475 2.161850 34 H 3.957945 3.303872 3.918313 10.946856 2.197092 35 H 2.795686 5.325162 7.103178 9.321160 2.823317 36 H 4.062475 5.509092 6.830716 11.069858 2.769257 37 H 3.273260 6.411134 7.882506 10.185911 3.500098 38 H 3.756147 2.001383 4.092860 9.610864 1.934247 39 H 5.236990 3.572335 4.858658 11.445099 2.706872 40 H 7.574276 5.905828 5.351406 15.008527 4.727035 41 H 7.550155 5.245216 5.600215 13.917835 4.710083 42 H 6.351528 3.227485 2.150391 12.850242 3.920043 43 H 3.354874 7.336281 8.706438 7.738172 5.801571 44 H 7.157095 2.100975 2.148626 11.960590 4.924216 45 H 4.091571 8.405177 10.096533 5.634337 7.117399 46 H 2.458066 5.626240 7.795051 5.655193 4.718219 47 H 5.835741 9.765816 11.626128 3.488178 8.885220 48 H 4.848433 7.527407 9.715726 3.493030 7.128393 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908091 3.082945 0.000000 15 C 1.506900 2.890341 3.866465 2.493472 0.000000 16 C 3.174095 3.085123 1.393272 3.863957 4.489795 17 C 3.555958 3.645980 1.394717 3.616392 4.904883 18 C 3.670941 4.385917 5.882253 4.290354 2.217115 19 C 4.451210 4.387504 2.448527 4.884621 5.827830 20 C 4.733975 4.805459 2.437880 4.682207 6.159809 21 C 4.826388 2.529662 3.451446 6.031459 5.402807 22 C 3.915480 4.530413 6.172725 4.771734 2.436427 23 C 5.072800 5.079143 2.793636 5.204062 6.524029 24 C 4.935869 5.490827 7.009846 5.344607 3.583562 25 C 5.611930 3.472436 4.080332 6.529036 6.168004 26 C 6.158718 6.669397 8.315880 6.586335 4.723247 27 C 5.211496 5.672417 6.991374 5.420243 4.117480 28 C 7.349479 7.778452 9.410127 7.667394 5.971333 29 C 6.572349 6.939323 8.257685 6.687212 5.502445 30 C 7.529361 7.897817 9.386759 7.713470 6.299076 31 C 8.909713 9.219952 10.687356 9.026567 7.716495 32 H 1.094018 2.828867 2.627410 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173565 2.617407 34 H 2.742319 1.089221 2.867184 4.223690 3.050059 35 H 2.163913 4.176488 3.550965 1.090368 2.747184 36 H 2.171226 4.247190 2.714200 1.092635 3.446217 37 H 2.164487 4.705739 4.023712 1.092572 2.726996 38 H 3.221840 2.417877 2.722721 3.769852 3.749323 39 H 3.734433 3.886460 2.127910 3.601461 4.925732 40 H 5.168287 5.065815 3.424042 5.673259 6.472387 41 H 5.612472 5.716069 3.422344 5.377196 7.015082 42 H 4.980538 2.865937 3.743310 6.268905 5.552616 43 H 4.951116 5.401019 7.171633 5.816149 3.496374 44 H 6.468726 4.455440 4.879422 7.253238 7.020774 45 H 6.341744 6.891221 8.599819 6.866372 4.849569 46 H 4.559771 5.025102 6.126378 4.693580 3.710010 47 H 8.288353 8.705755 10.403376 8.627852 6.867911 48 H 7.036806 7.339156 8.491980 7.036334 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621677 6.789943 0.000000 19 C 1.383619 2.782380 7.983384 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487654 4.161140 6.813653 4.212260 4.793807 22 C 6.644300 7.271887 1.367388 7.998510 8.540136 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888410 7.760678 1.475648 9.242643 9.133605 25 C 4.662727 4.193668 7.295951 5.277351 4.855293 26 C 9.112938 9.125326 2.510954 10.478891 10.492747 27 C 8.055391 7.514503 2.481610 9.363023 8.893298 28 C 10.298838 10.110876 3.780989 11.657789 11.491549 29 C 9.372020 8.678046 3.761301 10.661648 10.045535 30 C 10.417448 9.913667 4.270407 11.743405 11.291777 31 C 11.763995 11.132002 5.706261 13.075025 12.499811 32 H 2.754740 3.832047 4.311446 3.978483 4.800754 33 H 4.136266 4.474364 3.591127 5.461127 5.727016 34 H 2.925695 4.169657 4.659744 4.208704 5.169074 35 H 4.587834 3.832112 4.098137 5.611694 4.994803 36 H 3.412854 2.987128 5.353039 4.197516 3.843651 37 H 4.583999 4.616384 4.323905 5.549654 5.573308 38 H 4.000689 2.892916 4.896591 5.052334 4.206132 39 H 3.348493 1.083080 6.577579 3.865397 2.147660 40 H 2.151835 3.864704 8.638617 1.082374 3.408568 41 H 3.837791 2.163606 8.896309 3.398124 1.083080 42 H 3.383826 4.640819 7.060530 4.035290 5.154187 43 H 7.560133 8.308707 2.211072 8.903819 9.563794 44 H 5.548148 4.734383 8.026691 6.045157 5.287508 45 H 9.254159 9.528919 2.741254 10.620358 10.868866 46 H 7.274282 6.540503 2.666888 8.539893 7.911083 47 H 11.240549 11.147389 4.656993 12.607100 12.525798 48 H 9.695858 8.747330 4.628862 10.931719 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862469 0.000000 23 C 4.793731 8.833702 0.000000 24 C 7.811118 2.540008 9.774894 0.000000 25 C 2.087925 7.700460 5.339131 7.992427 0.000000 26 C 8.931622 3.037012 11.082740 1.399785 9.188676 27 C 7.878761 3.763278 9.707782 1.399728 7.698343 28 C 9.957143 4.417220 12.178442 2.421144 10.001294 29 C 9.021348 4.947069 10.936426 2.420534 8.646603 30 C 9.999395 5.212815 12.114625 2.794989 9.757079 31 C 11.228708 6.624937 13.385364 4.230869 10.833707 32 H 4.830916 4.224760 4.834276 5.692924 5.969450 33 H 3.244506 3.825830 6.113912 4.578325 3.881779 34 H 2.647959 4.481994 5.158036 5.913650 4.134851 35 H 6.334705 4.872577 5.753860 4.900597 6.506175 36 H 6.022796 5.793864 4.352275 6.403396 6.492639 37 H 6.910370 4.664223 5.962962 5.391222 7.550675 38 H 3.711077 5.643520 5.102300 5.563295 3.195968 39 H 4.619226 7.250472 3.371472 7.377851 4.220353 40 H 4.692918 8.503445 2.160548 9.962292 5.997867 41 H 5.606998 9.411278 2.142773 9.805373 5.342060 42 H 1.080417 6.904620 4.870620 8.178462 3.147410 43 H 7.598886 1.079762 9.802705 2.944436 8.502103 44 H 3.131663 8.541808 5.902458 8.587341 1.080221 45 H 9.148684 2.750421 11.338867 2.161119 9.630504 46 H 7.193390 4.020110 8.789909 2.144556 6.896583 47 H 10.856379 5.083089 13.175899 3.404638 10.961659 48 H 9.290635 5.885381 11.076351 3.404059 8.677672 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807961 6.138672 8.075139 7.516940 8.387215 33 H 5.718832 4.781631 6.787666 6.016359 6.916887 34 H 6.978542 6.316665 8.182674 7.624152 8.468754 35 H 6.199252 4.730683 7.145908 5.910408 7.024130 36 H 7.666267 6.397446 8.729724 7.633937 8.718058 37 H 6.498541 5.637256 7.608806 6.883681 7.779356 38 H 6.920257 5.145000 7.755557 6.216027 7.451764 39 H 8.770523 6.954161 9.648412 8.025153 9.319317 40 H 11.140744 10.190193 12.368391 11.516015 12.542539 41 H 11.187062 9.438284 12.113415 10.512172 11.808694 42 H 9.231355 8.412711 10.340071 9.613925 10.515471 43 H 2.935191 4.300480 4.264965 5.302322 5.289531 44 H 9.786323 8.143365 10.491127 8.971782 10.120261 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229691 3.324494 0.000000 34 H 9.832215 2.600318 1.779572 0.000000 35 H 8.272786 3.058828 4.255703 4.717500 0.000000 36 H 10.003948 2.497819 4.736507 4.539458 1.776682 37 H 9.097649 2.479704 4.891958 4.857300 1.774825 38 H 8.616265 4.034446 2.553444 3.474545 3.463088 39 H 10.468849 4.281064 4.507420 4.623642 3.497844 40 H 13.900807 4.514715 6.141008 4.682633 6.493155 41 H 12.953337 5.773574 6.576042 6.170924 5.545576 42 H 11.793658 4.750626 3.640963 2.545055 6.731817 43 H 6.630674 5.161703 4.657633 5.256073 5.930994 44 H 11.100962 6.907147 4.770757 5.186336 7.115290 45 H 4.585070 6.837374 5.980112 7.034181 6.637973 46 H 4.601957 5.569606 4.236505 5.782441 3.917404 47 H 2.672986 8.953394 7.704696 9.042179 8.149816 48 H 2.675109 8.045873 6.466963 8.128961 6.150926 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967235 4.805638 0.000000 39 H 3.106207 4.656185 2.418282 0.000000 40 H 5.015912 6.213999 6.027250 4.947688 0.000000 41 H 4.496413 6.265195 4.757434 2.498574 4.295687 42 H 6.249224 7.040908 4.525809 5.268893 4.283340 43 H 6.834164 5.632790 6.630877 8.308568 9.340929 44 H 7.179365 8.307602 3.721492 4.599640 6.795803 45 H 7.954351 6.669013 7.476445 9.284422 11.194574 46 H 5.593561 5.068767 4.187098 5.924875 9.419192 47 H 9.702702 8.500503 8.802313 10.710315 13.280679 48 H 7.897291 7.324967 6.270151 7.989287 11.843312 41 42 43 44 45 41 H 0.000000 42 H 6.057175 0.000000 43 H 10.454121 7.573211 0.000000 44 H 5.576992 4.162660 9.346178 0.000000 45 H 11.632319 9.326024 2.300790 10.309531 0.000000 46 H 8.412652 7.795520 4.762606 7.313005 4.292191 47 H 13.167656 11.193139 4.724826 11.460913 2.458078 48 H 10.446759 9.977081 6.318509 8.879710 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832796 0.0629481 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0790730892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0368895652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2231. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2767 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000046 -0.000001466 -0.000000979 2 9 0.000000032 -0.000001058 -0.000000441 3 9 -0.000000029 0.000000694 -0.000000386 4 8 0.000000124 0.000000708 0.000000224 5 7 -0.000000242 -0.000000247 0.000001263 6 7 -0.000000095 -0.000000145 -0.000000409 7 7 0.000000404 0.000000476 0.000001765 8 7 -0.000000012 -0.000000588 0.000002183 9 7 -0.000000243 0.000000718 0.000000590 10 6 -0.000000221 0.000000097 0.000000009 11 6 0.000000048 -0.000000100 -0.000000920 12 6 0.000000013 -0.000000489 0.000000456 13 6 0.000000004 0.000000254 -0.000000205 14 6 -0.000000038 0.000000519 -0.000001358 15 6 0.000000128 -0.000000494 -0.000000656 16 6 -0.000000020 -0.000000315 -0.000000326 17 6 0.000000074 0.000001034 0.000000082 18 6 -0.000000020 -0.000000680 -0.000000631 19 6 0.000000049 -0.000000168 -0.000000411 20 6 -0.000000165 0.000001080 -0.000000122 21 6 -0.000000002 -0.000000879 0.000001344 22 6 0.000000033 -0.000001197 -0.000000667 23 6 0.000000064 0.000000587 -0.000000296 24 6 0.000000169 -0.000000305 -0.000000182 25 6 -0.000000095 0.000000051 0.000001909 26 6 -0.000000070 -0.000000626 -0.000000503 27 6 -0.000000069 0.000000475 0.000000042 28 6 -0.000000218 -0.000000516 0.000000152 29 6 -0.000000247 0.000000674 0.000000071 30 6 -0.000000231 0.000000267 0.000000156 31 6 0.000000743 0.000000993 -0.000000021 32 1 0.000000022 -0.000000670 -0.000000966 33 1 0.000000032 -0.000000614 0.000000645 34 1 0.000000012 -0.000001014 0.000000254 35 1 -0.000000017 0.000000877 -0.000001088 36 1 -0.000000021 0.000000724 -0.000001409 37 1 -0.000000011 0.000000294 -0.000001884 38 1 -0.000000095 0.000000712 0.000000721 39 1 -0.000000044 0.000001447 0.000000079 40 1 0.000000028 -0.000000610 -0.000000573 41 1 -0.000000040 0.000001699 -0.000000056 42 1 0.000000001 -0.000001198 0.000001191 43 1 0.000000080 -0.000001779 -0.000000667 44 1 -0.000000014 0.000000682 0.000002474 45 1 0.000000042 -0.000001196 -0.000000577 46 1 -0.000000007 0.000000697 0.000000014 47 1 0.000000112 -0.000000680 -0.000000234 48 1 0.000000005 0.000001276 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002474 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000619 RMS 0.000000142 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 200 240 DE= 2.27D-12 DEPred=-3.13D-11 R=-7.28D-02 Trust test=-7.28D-02 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00259 0.00364 0.00496 0.00507 0.00613 Eigenvalues --- 0.00808 0.01114 0.01247 0.01536 0.01732 Eigenvalues --- 0.01784 0.01849 0.01972 0.02015 0.02105 Eigenvalues --- 0.02150 0.02166 0.02180 0.02183 0.02201 Eigenvalues --- 0.02214 0.02234 0.02240 0.02261 0.02276 Eigenvalues --- 0.02286 0.02302 0.02366 0.02455 0.02500 Eigenvalues --- 0.02532 0.03053 0.03453 0.03902 0.04819 Eigenvalues --- 0.04977 0.05141 0.05417 0.05604 0.05686 Eigenvalues --- 0.05771 0.06162 0.06493 0.07021 0.08031 Eigenvalues --- 0.08285 0.08329 0.09233 0.09470 0.12327 Eigenvalues --- 0.13493 0.14282 0.15277 0.15681 0.15721 Eigenvalues --- 0.15910 0.15975 0.15986 0.15994 0.16005 Eigenvalues --- 0.16025 0.16041 0.16119 0.16540 0.16923 Eigenvalues --- 0.17680 0.19260 0.20993 0.21739 0.21925 Eigenvalues --- 0.22497 0.22799 0.22871 0.23596 0.23812 Eigenvalues --- 0.24241 0.24283 0.24552 0.24892 0.25287 Eigenvalues --- 0.25640 0.25898 0.26482 0.27036 0.27229 Eigenvalues --- 0.28350 0.29161 0.29828 0.31397 0.31446 Eigenvalues --- 0.32482 0.33149 0.34007 0.34086 0.34425 Eigenvalues --- 0.34567 0.34633 0.34834 0.34858 0.35287 Eigenvalues --- 0.35418 0.35494 0.35532 0.35641 0.35650 Eigenvalues --- 0.35763 0.35889 0.36118 0.36351 0.36764 Eigenvalues --- 0.37405 0.39025 0.41793 0.42435 0.42777 Eigenvalues --- 0.43032 0.43991 0.44256 0.45948 0.46293 Eigenvalues --- 0.46808 0.47158 0.47529 0.47860 0.48235 Eigenvalues --- 0.48933 0.49574 0.49812 0.50699 0.51683 Eigenvalues --- 0.52954 0.53595 0.55231 0.56347 0.61202 Eigenvalues --- 0.63767 0.66767 1.28172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.43330672D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58707646D-03 Quartic linear search produced a step of -0.47338. Iteration 1 RMS(Cart)= 0.00003336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 0.00000 -0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.758876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719695 2.594770 2 9 0 -3.548511 -0.954848 1.778521 3 9 0 -6.994526 -0.945077 -1.383017 4 8 0 -0.814688 0.222595 -1.278018 5 7 0 -2.097958 2.014385 0.698589 6 7 0 1.549813 -1.063090 0.252815 7 7 0 -1.832690 2.723073 -0.422903 8 7 0 -3.638136 3.568448 0.633410 9 7 0 8.612152 1.019675 -1.665192 10 6 0 -1.509663 -0.228784 -0.144022 11 6 0 -0.881543 -1.592048 0.276929 12 6 0 -1.347341 0.810982 0.992401 13 6 0 -2.997372 -0.431837 -0.467396 14 6 0 -0.813229 -2.562900 -0.906237 15 6 0 0.483072 -1.423731 0.893567 16 6 0 -3.942581 -0.781207 0.494750 17 6 0 -3.470300 -0.266415 -1.769014 18 6 0 2.649742 -0.992352 1.080794 19 6 0 -5.287166 -0.959099 0.221169 20 6 0 -4.810810 -0.435678 -2.096716 21 6 0 -3.181659 2.524962 1.303423 22 6 0 2.404306 -1.311073 2.387671 23 6 0 -5.698472 -0.778910 -1.090290 24 6 0 3.943159 -0.575761 0.505414 25 6 0 -2.782860 3.642508 -0.414565 26 6 0 5.141582 -0.713960 1.215400 27 6 0 3.975165 -0.026254 -0.781543 28 6 0 6.343822 -0.303481 0.662326 29 6 0 5.172803 0.385615 -1.344646 30 6 0 6.363287 0.250374 -0.622612 31 6 0 7.607157 0.675814 -1.200147 32 1 0 -1.539510 -2.010871 1.044094 33 1 0 -0.290331 1.069778 1.080952 34 1 0 -1.705028 0.422715 1.945139 35 1 0 -0.146081 -2.170475 -1.674234 36 1 0 -1.805651 -2.709216 -1.339296 37 1 0 -0.434453 -3.531935 -0.572748 38 1 0 -0.993023 1.173789 -1.371696 39 1 0 -2.753556 -0.004778 -2.537704 40 1 0 -5.985372 -1.226429 1.003841 41 1 0 -5.166822 -0.304932 -3.111223 42 1 0 -3.589793 2.111638 2.214406 43 1 0 3.087507 -1.316023 3.223792 44 1 0 -2.853486 4.391705 -1.189545 45 1 0 5.144375 -1.157881 2.205017 46 1 0 3.046702 0.073305 -1.331485 47 1 0 7.268796 -0.414878 1.216620 48 1 0 5.191312 0.813072 -2.340789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740258 4.676584 0.000000 4 O 4.606249 4.266449 6.290062 0.000000 5 N 5.064250 3.476593 6.088340 2.960451 0.000000 6 N 2.560556 5.322818 8.700322 3.096337 4.793308 7 N 5.959197 4.617078 6.404818 2.831950 1.352905 8 N 7.145793 4.666853 5.975219 4.777043 2.188951 9 N 9.352722 12.792171 15.732396 9.468398 11.012873 10 C 3.850640 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367303 2.390661 3.829337 12 C 3.656292 2.929384 6.373152 2.405145 1.448424 13 C 5.007411 2.370958 4.132677 2.418573 2.855253 14 C 3.925562 4.156384 6.407270 2.810197 5.017723 15 C 1.747183 4.154113 7.831119 3.018337 4.303531 16 C 5.225521 1.354072 3.587092 3.732832 3.355521 17 C 6.241874 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237513 9.954120 4.363756 5.632691 19 C 6.530950 2.334156 2.342795 4.862820 4.386409 20 C 7.387511 4.108576 2.353183 4.131898 4.601751 21 C 5.927763 3.531201 5.813440 4.191334 1.341984 22 C 1.717087 5.994497 10.133612 5.113838 5.846542 23 C 7.486023 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608523 11.105653 5.143454 6.575810 25 C 7.091303 5.150877 6.302537 4.039190 2.087819 26 C 4.712210 8.711650 12.413312 6.524679 7.753832 27 C 4.967134 8.001369 11.024524 4.821940 6.575547 28 C 6.085796 9.976393 13.509500 7.435453 8.754282 29 C 6.286279 9.360145 12.239939 5.990081 7.726038 30 C 6.763713 10.269457 13.432740 7.207889 8.743568 31 C 8.195602 11.661065 14.692511 8.434391 9.979289 32 H 2.780063 2.385508 6.064980 3.302415 4.078471 33 H 3.339755 3.898903 7.421389 2.560744 2.075090 34 H 3.322114 2.307352 6.397364 3.349850 2.059537 35 H 4.385156 4.997579 6.963304 2.516110 5.191644 36 H 4.794227 3.979466 5.480741 3.095364 5.152749 37 H 3.836539 4.676238 7.098094 3.839073 5.928340 38 H 5.209735 4.580992 6.364571 0.972290 2.492702 39 H 6.446265 4.490478 4.494808 2.323298 3.870455 40 H 6.937745 2.571416 2.606653 5.834597 5.070310 41 H 8.340400 5.191427 2.595570 4.751840 5.414040 42 H 5.801110 3.097586 5.820409 4.844245 2.129021 43 H 2.454607 6.801176 11.090883 6.153110 6.660128 44 H 8.040612 6.154519 6.757728 4.641766 3.128502 45 H 4.447791 8.705710 12.659866 7.039012 8.048850 46 H 4.889546 7.363835 10.092870 3.864645 5.861443 47 H 6.789965 10.845341 14.507984 8.483650 9.690498 48 H 7.106668 9.822360 12.349214 6.127821 7.988394 6 7 8 9 10 6 N 0.000000 7 N 5.121812 0.000000 8 N 6.964970 2.256122 0.000000 9 N 7.608765 10.655496 12.722003 0.000000 10 C 3.195926 2.982546 4.421963 10.311341 0.000000 11 C 2.488347 4.473781 5.861450 10.036095 1.558918 12 C 3.528829 2.427909 3.602809 10.310085 1.548845 13 C 4.646942 3.363320 4.198170 11.761065 1.535929 14 C 3.029323 5.405038 6.924164 10.111808 2.552272 15 C 1.295592 4.928675 6.478726 8.865632 2.544698 16 C 5.504941 4.192101 4.362501 12.865841 2.575323 17 C 5.470285 3.664809 4.528354 12.151150 2.546784 18 C 1.378549 6.013127 7.780646 6.865787 4.402711 19 C 6.837842 5.089854 4.836106 14.165626 3.864744 20 C 6.809660 4.652801 4.986159 13.508523 3.841014 21 C 6.030317 2.199810 1.321419 12.254491 3.531825 22 C 2.312847 6.490440 7.962303 7.771450 4.785392 23 C 7.377149 5.258665 5.110347 14.434659 4.329455 24 C 2.455484 6.715990 8.641000 5.390403 5.502312 25 C 6.431182 1.322215 1.354708 11.759661 4.084253 26 C 3.734872 7.945925 9.785764 4.831994 6.806063 27 C 2.833242 6.435729 8.537348 4.834921 5.525467 28 C 4.871060 8.785961 10.706640 3.509047 7.895125 29 C 4.216241 7.442463 9.574746 3.511966 6.817209 30 C 5.065679 8.563187 10.612053 2.595417 7.902025 31 C 6.467326 9.690515 11.755248 1.159536 9.222261 32 H 3.326910 4.964702 5.975089 10.935296 2.142043 33 H 2.936166 2.715481 4.201361 9.316546 2.161850 34 H 3.957975 3.303872 3.918313 10.946920 2.197092 35 H 2.795689 5.325157 7.103161 9.321148 2.823308 36 H 4.062473 5.509108 6.830712 11.069845 2.769266 37 H 3.273234 6.411135 7.882502 10.185856 3.500099 38 H 3.756152 2.001382 4.092855 9.610894 1.934247 39 H 5.236984 3.572331 4.858641 11.445091 2.706873 40 H 7.574281 5.905839 5.351409 15.008546 4.727035 41 H 7.550148 5.245218 5.600199 13.917820 4.710083 42 H 6.351558 3.227485 2.150391 12.850336 3.920038 43 H 3.354874 7.336281 8.706457 7.738175 5.801572 44 H 7.157111 2.100975 2.148626 11.960672 4.924215 45 H 4.091572 8.405190 10.096565 5.634337 7.117404 46 H 2.458064 5.626301 7.795119 5.655194 4.718240 47 H 5.835741 9.765850 11.626185 3.488179 8.885231 48 H 4.848432 7.527483 9.715817 3.493031 7.128416 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863941 4.489799 17 C 3.555959 3.645978 1.394717 3.616387 4.904882 18 C 3.670941 4.385943 5.882258 4.290347 2.217115 19 C 4.451207 4.387506 2.448527 4.884602 5.827834 20 C 4.733975 4.805458 2.437880 4.682197 6.159808 21 C 4.826385 2.529662 3.451438 6.031452 5.402816 22 C 3.915480 4.530425 6.172730 4.771733 2.436427 23 C 5.072798 5.079144 2.793636 5.204046 6.524031 24 C 4.935869 5.490865 7.009853 5.344596 3.583562 25 C 5.611929 3.472436 4.080330 6.529034 6.168007 26 C 6.158718 6.669430 8.315886 6.586327 4.723247 27 C 5.211496 5.672469 6.991384 5.420225 4.117480 28 C 7.349478 7.778493 9.410135 7.667381 5.971333 29 C 6.572348 6.939380 8.257696 6.687191 5.502445 30 C 7.529360 7.897869 9.386769 7.713452 6.299076 31 C 8.909713 9.220008 10.687368 9.026547 7.716496 32 H 1.094018 2.828861 2.627416 2.153141 2.111453 33 H 2.842764 1.091827 3.461257 4.173572 2.617414 34 H 2.742321 1.089220 2.867183 4.223690 3.050074 35 H 2.163913 4.176488 3.550940 1.090368 2.747192 36 H 2.171226 4.247193 2.714196 1.092635 3.446216 37 H 2.164487 4.705739 4.023712 1.092572 2.726986 38 H 3.221839 2.417877 2.722721 3.769858 3.749318 39 H 3.734437 3.886457 2.127910 3.601464 4.925730 40 H 5.168283 5.065818 3.424042 5.673237 6.472392 41 H 5.612473 5.716068 3.422344 5.377188 7.015081 42 H 4.980534 2.865937 3.743299 6.268894 5.552629 43 H 4.951116 5.401030 7.171639 5.816149 3.496374 44 H 6.468725 4.455440 4.879422 7.253237 7.020775 45 H 6.341744 6.891243 8.599824 6.866370 4.849569 46 H 4.559771 5.025159 6.126389 4.693557 3.710010 47 H 8.288352 8.705792 10.403384 8.627842 6.867911 48 H 7.036805 7.339219 8.491993 7.036309 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621688 6.789941 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128118 2.423525 0.000000 21 C 3.487651 4.161126 6.813685 4.212257 4.793795 22 C 6.644312 7.271887 1.367388 7.998523 8.540138 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888423 7.760676 1.475648 9.242653 9.133602 25 C 4.662732 4.193661 7.295971 5.277356 4.855288 26 C 9.112951 9.125324 2.510954 10.478901 10.492744 27 C 8.055406 7.514500 2.481610 9.363033 8.893293 28 C 10.298853 10.110874 3.780989 11.657801 11.491545 29 C 9.372036 8.678044 3.761301 10.661659 10.045529 30 C 10.417465 9.913665 4.270407 11.743417 11.291772 31 C 11.764014 11.132001 5.706262 13.075038 12.499806 32 H 2.754741 3.832056 4.311446 3.978486 4.800763 33 H 4.136268 4.474363 3.591158 5.461129 5.727016 34 H 2.925697 4.169655 4.659778 4.208705 5.169073 35 H 4.587806 3.832082 4.098143 5.611661 4.994768 36 H 3.412830 2.987137 5.353035 4.197488 3.843649 37 H 4.583996 4.616388 4.323880 5.549650 5.573310 38 H 4.000691 2.892914 4.896592 5.052336 4.206132 39 H 3.348493 1.083079 6.577572 3.865396 2.147660 40 H 2.151835 3.864704 8.638629 1.082374 3.408568 41 H 3.837791 2.163607 8.896304 3.398124 1.083080 42 H 3.383819 4.640803 7.060569 4.035281 5.154171 43 H 7.560148 8.308707 2.211073 8.903835 9.563798 44 H 5.548153 4.734377 8.026707 6.045164 5.287505 45 H 9.254170 9.528917 2.741254 10.620368 10.868864 46 H 7.274297 6.540501 2.666888 8.539903 7.911077 47 H 11.240564 11.147387 4.656993 12.607112 12.525794 48 H 9.695876 8.747328 4.628862 10.931730 10.082728 21 22 23 24 25 21 C 0.000000 22 C 6.862491 0.000000 23 C 4.793723 8.833710 0.000000 24 C 7.811168 2.540008 9.774896 0.000000 25 C 2.087925 7.700467 5.339132 7.992464 0.000000 26 C 8.931669 3.037012 11.082743 1.399785 9.188710 27 C 7.878827 3.763279 9.707783 1.399728 7.698401 28 C 9.957203 4.417220 12.178445 2.421144 10.001342 29 C 9.021425 4.947071 10.936427 2.420534 8.646674 30 C 9.999469 5.212816 12.114627 2.794989 9.757144 31 C 11.228791 6.624938 13.385367 4.230869 10.833783 32 H 4.830910 4.224761 4.834282 5.692924 5.969447 33 H 3.244508 3.825839 6.113913 4.578372 3.881779 34 H 2.647959 4.482018 5.158036 5.913695 4.134851 35 H 6.334691 4.872589 5.753824 4.900598 6.506161 36 H 6.022788 5.793861 4.352256 6.403390 6.492646 37 H 6.910366 4.664211 5.962960 5.391186 7.550673 38 H 3.711072 5.643512 5.102301 5.563305 3.195964 39 H 4.619212 7.250467 3.371472 7.377844 4.220340 40 H 4.692919 8.503462 2.160548 9.962306 5.997875 41 H 5.606984 9.411277 2.142773 9.805364 5.342052 42 H 1.080417 6.904651 4.870607 8.178517 3.147410 43 H 7.598910 1.079762 9.802715 2.944437 8.502110 44 H 3.131663 8.541811 5.902462 8.587374 1.080221 45 H 9.148719 2.750420 11.338872 2.161119 9.630524 46 H 7.193458 4.020112 8.789910 2.144556 6.896647 47 H 10.856437 5.083088 13.175902 3.404638 10.961703 48 H 9.290721 5.885383 11.076351 3.404059 8.677757 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138672 8.075138 7.516939 8.387214 33 H 5.718871 4.781698 6.787715 6.016431 6.916950 34 H 6.978583 6.316720 8.182723 7.624213 8.468811 35 H 6.199259 4.730671 7.145909 5.910393 7.024123 36 H 7.666262 6.397437 8.729717 7.633926 8.718048 37 H 6.498509 5.637209 7.608766 6.883628 7.779307 38 H 6.920263 5.145024 7.755569 6.216056 7.451786 39 H 8.770515 6.954153 9.648404 8.025145 9.319308 40 H 11.140758 10.190206 12.368407 11.516030 12.542555 41 H 11.187053 9.438272 12.113405 10.512159 11.808682 42 H 9.231410 8.412780 10.340138 9.614005 10.515550 43 H 2.935190 4.300482 4.264965 5.302325 5.289533 44 H 9.786352 8.143420 10.491171 8.971851 10.120323 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229759 3.324486 0.000000 34 H 9.832277 2.600311 1.779572 0.000000 35 H 8.272776 3.058828 4.255714 4.717501 0.000000 36 H 10.003936 2.497812 4.736517 4.539453 1.776682 37 H 9.097597 2.479711 4.891959 4.857301 1.774825 38 H 8.616292 4.034446 2.553444 3.474545 3.463083 39 H 10.468841 4.281074 4.507419 4.623640 3.497820 40 H 13.900825 4.514716 6.141010 4.682635 6.493122 41 H 12.953324 5.773584 6.576041 6.170922 5.545541 42 H 11.793746 4.750618 3.640966 2.545055 6.731802 43 H 6.630677 5.161704 4.657639 5.256097 5.931007 44 H 11.101036 6.907145 4.770756 5.186336 7.115277 45 H 4.585071 6.837373 5.980136 7.034212 6.637987 46 H 4.601958 5.569606 4.236579 5.782499 3.917383 47 H 2.672987 8.953392 7.704740 9.042224 8.149820 48 H 2.675109 8.045872 6.467042 8.129026 6.150904 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967259 4.805638 0.000000 39 H 3.106234 4.656193 2.418279 0.000000 40 H 5.015876 6.213992 6.027253 4.947688 0.000000 41 H 4.496417 6.265199 4.757433 2.498573 4.295687 42 H 6.249207 7.040903 4.525804 5.268877 4.283335 43 H 6.834161 5.632778 6.630867 8.308563 9.340950 44 H 7.179377 8.307601 3.721489 4.599628 6.795813 45 H 7.954349 6.668991 7.476444 9.284416 11.194588 46 H 5.593551 5.068716 4.187130 5.924867 9.419205 47 H 9.702695 8.500466 8.802323 10.710307 13.280695 48 H 7.897278 7.324909 6.270188 7.989279 11.843327 41 42 43 44 45 41 H 0.000000 42 H 6.057157 0.000000 43 H 10.454121 7.573246 0.000000 44 H 5.576985 4.162660 9.346181 0.000000 45 H 11.632313 9.326068 2.300786 10.309546 0.000000 46 H 8.412639 7.795589 4.762609 7.313066 4.292191 47 H 13.167646 11.193204 4.724826 11.460954 2.458078 48 H 10.446743 9.977168 6.318513 8.879794 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832798 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0778009909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0356174734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 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 2.66D-15 for 2059 124. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000041 -0.000001442 -0.000000866 2 9 0.000000038 -0.000000996 -0.000000401 3 9 0.000000018 0.000000737 -0.000000366 4 8 -0.000000074 0.000000701 0.000000169 5 7 0.000000090 -0.000000308 0.000001178 6 7 -0.000000054 -0.000000136 -0.000000506 7 7 0.000000024 0.000000309 0.000001511 8 7 0.000000011 -0.000000336 0.000002118 9 7 -0.000000016 0.000000932 0.000000508 10 6 -0.000000011 0.000000027 -0.000000092 11 6 0.000000031 -0.000000149 -0.000000761 12 6 -0.000000017 -0.000000610 0.000000444 13 6 0.000000059 0.000000264 -0.000000109 14 6 -0.000000036 0.000000524 -0.000001369 15 6 0.000000027 -0.000000425 -0.000000793 16 6 -0.000000003 -0.000000309 -0.000000285 17 6 -0.000000055 0.000000981 -0.000000096 18 6 0.000000013 -0.000000648 -0.000000515 19 6 -0.000000048 -0.000000124 -0.000000423 20 6 -0.000000034 0.000001111 -0.000000118 21 6 -0.000000148 -0.000000736 0.000001443 22 6 0.000000021 -0.000001296 -0.000000724 23 6 -0.000000028 0.000000580 -0.000000312 24 6 0.000000041 -0.000000298 -0.000000282 25 6 0.000000029 0.000000069 0.000002069 26 6 0.000000036 -0.000000679 -0.000000443 27 6 0.000000008 0.000000458 -0.000000014 28 6 -0.000000001 -0.000000328 -0.000000271 29 6 0.000000056 0.000000727 0.000000235 30 6 -0.000000003 0.000000342 0.000000139 31 6 -0.000000115 0.000000600 0.000000368 32 1 0.000000077 -0.000000664 -0.000000995 33 1 0.000000028 -0.000000623 0.000000638 34 1 0.000000011 -0.000001064 0.000000351 35 1 0.000000038 0.000000860 -0.000001087 36 1 -0.000000009 0.000000765 -0.000001444 37 1 -0.000000059 0.000000275 -0.000001859 38 1 -0.000000021 0.000000706 0.000000738 39 1 -0.000000009 0.000001366 0.000000078 40 1 0.000000019 -0.000000560 -0.000000541 41 1 -0.000000028 0.000001669 -0.000000033 42 1 0.000000043 -0.000001212 0.000001298 43 1 0.000000054 -0.000001770 -0.000000691 44 1 -0.000000022 0.000000620 0.000002506 45 1 0.000000031 -0.000001229 -0.000000627 46 1 -0.000000018 0.000000710 0.000000051 47 1 0.000000000 -0.000000675 -0.000000266 48 1 -0.000000034 0.000001284 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000000701 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 0.000000029 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= -3.27D-11 DEPred=-5.76D-11 R= 5.69D-01 Trust test= 5.69D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00259 0.00364 0.00496 0.00507 0.00613 Eigenvalues --- 0.00808 0.01114 0.01247 0.01536 0.01732 Eigenvalues --- 0.01784 0.01849 0.01972 0.02015 0.02105 Eigenvalues --- 0.02150 0.02166 0.02180 0.02183 0.02201 Eigenvalues --- 0.02214 0.02234 0.02240 0.02261 0.02276 Eigenvalues --- 0.02286 0.02302 0.02366 0.02455 0.02500 Eigenvalues --- 0.02532 0.03053 0.03453 0.03902 0.04819 Eigenvalues --- 0.04977 0.05141 0.05417 0.05604 0.05686 Eigenvalues --- 0.05771 0.06162 0.06493 0.07021 0.08031 Eigenvalues --- 0.08285 0.08329 0.09233 0.09470 0.12327 Eigenvalues --- 0.13493 0.14282 0.15277 0.15681 0.15721 Eigenvalues --- 0.15910 0.15975 0.15986 0.15994 0.16005 Eigenvalues --- 0.16025 0.16041 0.16119 0.16540 0.16923 Eigenvalues --- 0.17680 0.19260 0.20993 0.21739 0.21925 Eigenvalues --- 0.22497 0.22799 0.22871 0.23596 0.23812 Eigenvalues --- 0.24241 0.24283 0.24552 0.24892 0.25287 Eigenvalues --- 0.25640 0.25898 0.26482 0.27036 0.27229 Eigenvalues --- 0.28350 0.29161 0.29828 0.31397 0.31446 Eigenvalues --- 0.32482 0.33149 0.34007 0.34086 0.34425 Eigenvalues --- 0.34567 0.34633 0.34834 0.34858 0.35287 Eigenvalues --- 0.35418 0.35494 0.35532 0.35641 0.35650 Eigenvalues --- 0.35763 0.35889 0.36118 0.36351 0.36764 Eigenvalues --- 0.37405 0.39025 0.41793 0.42435 0.42777 Eigenvalues --- 0.43032 0.43991 0.44256 0.45948 0.46293 Eigenvalues --- 0.46808 0.47158 0.47529 0.47860 0.48235 Eigenvalues --- 0.48933 0.49574 0.49812 0.50699 0.51683 Eigenvalues --- 0.52954 0.53595 0.55231 0.56347 0.61202 Eigenvalues --- 0.63767 0.66767 1.28172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.57792242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58707643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 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0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 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0.00000 0.00000 0.02638 D103 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11710 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00902 -0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12248 D112 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.561700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719707 2.594766 2 9 0 -3.548504 -0.954843 1.778527 3 9 0 -6.994533 -0.945069 -1.382996 4 8 0 -0.814692 0.222585 -1.278027 5 7 0 -2.097947 2.014385 0.698579 6 7 0 1.549811 -1.063094 0.252814 7 7 0 -1.832680 2.723070 -0.422915 8 7 0 -3.638124 3.568448 0.633395 9 7 0 8.612147 1.019700 -1.665177 10 6 0 -1.509663 -0.228789 -0.144027 11 6 0 -0.881545 -1.592054 0.276926 12 6 0 -1.347333 0.810980 0.992393 13 6 0 -2.997373 -0.431838 -0.467394 14 6 0 -0.813231 -2.562906 -0.906241 15 6 0 0.483071 -1.423738 0.893564 16 6 0 -3.942579 -0.781204 0.494757 17 6 0 -3.470306 -0.266419 -1.769011 18 6 0 2.649740 -0.992358 1.080793 19 6 0 -5.287166 -0.959091 0.221182 20 6 0 -4.810819 -0.435679 -2.096706 21 6 0 -3.181648 2.524965 1.303411 22 6 0 2.404305 -1.311084 2.387669 23 6 0 -5.698477 -0.778905 -1.090275 24 6 0 3.943157 -0.575762 0.505415 25 6 0 -2.782848 3.642505 -0.414580 26 6 0 5.141581 -0.713971 1.215398 27 6 0 3.975161 -0.026241 -0.781535 28 6 0 6.343819 -0.303485 0.662328 29 6 0 5.172798 0.385635 -1.344634 30 6 0 6.363284 0.250386 -0.622604 31 6 0 7.607152 0.675833 -1.200135 32 1 0 -1.539512 -2.010876 1.044090 33 1 0 -0.290323 1.069773 1.080939 34 1 0 -1.705019 0.422718 1.945133 35 1 0 -0.146068 -2.170490 -1.674229 36 1 0 -1.805650 -2.709206 -1.339312 37 1 0 -0.434474 -3.531946 -0.572748 38 1 0 -0.993022 1.173780 -1.371706 39 1 0 -2.753564 -0.004786 -2.537704 40 1 0 -5.985370 -1.226417 1.003858 41 1 0 -5.166834 -0.304935 -3.111212 42 1 0 -3.589782 2.111644 2.214396 43 1 0 3.087505 -1.316035 3.223790 44 1 0 -2.853474 4.391699 -1.189563 45 1 0 5.144375 -1.157904 2.205010 46 1 0 3.046697 0.073325 -1.331475 47 1 0 7.268795 -0.414889 1.216619 48 1 0 5.191306 0.813105 -2.340773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606255 4.266449 6.290061 0.000000 5 N 5.064255 3.476595 6.088340 2.960450 0.000000 6 N 2.560557 5.322813 8.700323 3.096340 4.793300 7 N 5.959202 4.617081 6.404821 2.831950 1.352905 8 N 7.145798 4.666853 5.975212 4.777039 2.188951 9 N 9.352721 12.792160 15.732400 9.468399 11.012850 10 C 3.850642 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367304 2.390661 3.829338 12 C 3.656296 2.929384 6.373151 2.405145 1.448424 13 C 5.007411 2.370958 4.132677 2.418572 2.855253 14 C 3.925560 4.156389 6.407277 2.810193 5.017722 15 C 1.747183 4.154109 7.831118 3.018340 4.303529 16 C 5.225516 1.354072 3.587092 3.732832 3.355522 17 C 6.241874 3.614563 3.609674 2.744536 3.629661 18 C 2.536185 6.237505 9.954120 4.363761 5.632684 19 C 6.530945 2.334156 2.342795 4.862819 4.386409 20 C 7.387509 4.108576 2.353183 4.131897 4.601750 21 C 5.927767 3.531201 5.813433 4.191331 1.341984 22 C 1.717087 5.994489 10.133609 5.113845 5.846541 23 C 7.486019 3.589341 1.339051 4.988947 4.895537 24 C 3.984184 7.608515 11.105654 5.143457 6.575797 25 C 7.091309 5.150879 6.302535 4.039187 2.087819 26 C 4.712210 8.711642 12.413312 6.524683 7.753824 27 C 4.967133 8.001359 11.024527 4.821940 6.575525 28 C 6.085795 9.976383 13.509501 7.435457 8.754271 29 C 6.286279 9.360135 12.239943 5.990080 7.726013 30 C 6.763712 10.269447 13.432743 7.207891 8.743549 31 C 8.195601 11.661054 14.692514 8.434391 9.979268 32 H 2.780063 2.385509 6.064977 3.302415 4.078475 33 H 3.339762 3.898903 7.421389 2.560745 2.075090 34 H 3.322116 2.307351 6.397363 3.349851 2.059538 35 H 4.385144 4.997589 6.963329 2.516116 5.191650 36 H 4.794230 3.979478 5.480748 3.095343 5.152742 37 H 3.836541 4.676232 7.098086 3.839074 5.928340 38 H 5.209741 4.580992 6.364572 0.972290 2.492701 39 H 6.446267 4.490478 4.494808 2.323297 3.870454 40 H 6.937738 2.571416 2.606653 5.834596 5.070311 41 H 8.340399 5.191427 2.595570 4.751840 5.414039 42 H 5.801113 3.097584 5.820400 4.844242 2.129021 43 H 2.454607 6.801166 11.090879 6.153117 6.660128 44 H 8.040618 6.154522 6.757728 4.641764 3.128502 45 H 4.447791 8.705703 12.659865 7.039018 8.048849 46 H 4.889546 7.363825 10.092873 3.864643 5.861416 47 H 6.789965 10.845333 14.507984 8.483654 9.690490 48 H 7.106667 9.822350 12.349219 6.127819 7.988364 6 7 8 9 10 6 N 0.000000 7 N 5.121805 0.000000 8 N 6.964962 2.256122 0.000000 9 N 7.608766 10.655472 12.721977 0.000000 10 C 3.195924 2.982547 4.421961 10.311336 0.000000 11 C 2.488347 4.473782 5.861449 10.036095 1.558918 12 C 3.528820 2.427910 3.602809 10.310067 1.548845 13 C 4.646942 3.363322 4.198166 11.761063 1.535929 14 C 3.029325 5.405036 6.924161 10.111815 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504939 4.192104 4.362498 12.865836 2.575323 17 C 5.470287 3.664811 4.528347 12.151155 2.546784 18 C 1.378549 6.013122 7.780640 6.865787 4.402710 19 C 6.837841 5.089857 4.836101 14.165623 3.864744 20 C 6.809663 4.652804 4.986151 13.508529 3.841014 21 C 6.030309 2.199810 1.321419 12.254466 3.531823 22 C 2.312847 6.490440 7.962302 7.771449 4.785393 23 C 7.377149 5.258668 5.110340 14.434662 4.329455 24 C 2.455485 6.715979 8.640988 5.390403 5.502309 25 C 6.431175 1.322215 1.354708 11.759635 4.084252 26 C 3.734872 7.945919 9.785758 4.831994 6.806062 27 C 2.833243 6.435707 8.537325 4.834921 5.525462 28 C 4.871060 8.785950 10.706629 3.509047 7.895123 29 C 4.216242 7.442438 9.574719 3.511966 6.817203 30 C 5.065679 8.563168 10.612032 2.595417 7.902021 31 C 6.467326 9.690493 11.755224 1.159536 9.222256 32 H 3.326910 4.964705 5.975090 10.935297 2.142043 33 H 2.936155 2.715480 4.201363 9.316524 2.161850 34 H 3.957966 3.303872 3.918313 10.946901 2.197092 35 H 2.795680 5.325164 7.103168 9.321144 2.823316 36 H 4.062471 5.509095 6.830701 11.069843 2.769257 37 H 3.273251 6.411135 7.882497 10.185884 3.500098 38 H 3.756151 2.001381 4.092851 9.610887 1.934247 39 H 5.236988 3.572332 4.858634 11.445098 2.706873 40 H 7.574278 5.905842 5.351405 15.008541 4.727035 41 H 7.550152 5.245220 5.600191 13.917830 4.710083 42 H 6.351549 3.227485 2.150391 12.850311 3.920035 43 H 3.354874 7.336283 8.706458 7.738173 5.801573 44 H 7.157104 2.100975 2.148626 11.960646 4.924214 45 H 4.091570 8.405191 10.096567 5.634337 7.117404 46 H 2.458066 5.626273 7.795091 5.655193 4.718233 47 H 5.835740 9.765843 11.626177 3.488179 8.885230 48 H 4.848433 7.527451 9.715783 3.493030 7.128410 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890348 3.866466 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863946 4.489797 17 C 3.555960 3.645978 1.394717 3.616390 4.904884 18 C 3.670941 4.385936 5.882258 4.290348 2.217115 19 C 4.451207 4.387505 2.448527 4.884609 5.827832 20 C 4.733976 4.805458 2.437880 4.682202 6.159809 21 C 4.826385 2.529662 3.451433 6.031450 5.402814 22 C 3.915480 4.530424 6.172729 4.771732 2.436427 23 C 5.072799 5.079143 2.793636 5.204052 6.524030 24 C 4.935869 5.490855 7.009852 5.344599 3.583562 25 C 5.611928 3.472436 4.080329 6.529031 6.168005 26 C 6.158717 6.669423 8.315886 6.586326 4.723247 27 C 5.211497 5.672451 6.991382 5.420232 4.117481 28 C 7.349478 7.778483 9.410134 7.667383 5.971332 29 C 6.572349 6.939360 8.257694 6.687198 5.502446 30 C 7.529361 7.897853 9.386768 7.713457 6.299076 31 C 8.909713 9.219991 10.687366 9.026552 7.716496 32 H 1.094018 2.828865 2.627414 2.153141 2.111453 33 H 2.842763 1.091827 3.461257 4.173569 2.617412 34 H 2.742322 1.089221 2.867183 4.223692 3.050071 35 H 2.163913 4.176490 3.550958 1.090368 2.747183 36 H 2.171226 4.247188 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726995 38 H 3.221839 2.417876 2.722721 3.769854 3.749320 39 H 3.734437 3.886457 2.127910 3.601464 4.925732 40 H 5.168283 5.065817 3.424042 5.673245 6.472390 41 H 5.612473 5.716067 3.422344 5.377192 7.015082 42 H 4.980533 2.865937 3.743294 6.268894 5.552626 43 H 4.951116 5.401029 7.171638 5.816148 3.496374 44 H 6.468724 4.455439 4.879421 7.253234 7.020774 45 H 6.341743 6.891242 8.599824 6.866365 4.849568 46 H 4.559773 5.025137 6.126387 4.693568 3.710011 47 H 8.288352 8.705785 10.403383 8.627841 6.867910 48 H 7.036807 7.339196 8.491991 7.036320 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621684 6.789944 0.000000 19 C 1.383619 2.782380 7.983390 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487648 4.161120 6.813678 4.212252 4.793788 22 C 6.644308 7.271888 1.367388 7.998518 8.540138 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888419 7.760679 1.475648 9.242651 9.133605 25 C 4.662732 4.193658 7.295966 5.277356 4.855285 26 C 9.112947 9.125327 2.510953 10.478898 10.492747 27 C 8.055402 7.514504 2.481610 9.363031 8.893298 28 C 10.298849 10.110878 3.780989 11.657798 11.491549 29 C 9.372032 8.678048 3.761301 10.661657 10.045535 30 C 10.417460 9.913669 4.270407 11.743415 11.291777 31 C 11.764009 11.132005 5.706262 13.075035 12.499812 32 H 2.754740 3.832053 4.311446 3.978484 4.800760 33 H 4.136267 4.474363 3.591150 5.461128 5.727015 34 H 2.925696 4.169654 4.659769 4.208703 5.169072 35 H 4.587823 3.832105 4.098131 5.611681 4.994793 36 H 3.412839 2.987127 5.353034 4.197499 3.843645 37 H 4.583989 4.616383 4.323896 5.549643 5.573304 38 H 4.000691 2.892915 4.896593 5.052336 4.206133 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638624 1.082374 3.408568 41 H 3.837791 2.163606 8.896307 3.398124 1.083080 42 H 3.383813 4.640796 7.060561 4.035273 5.154162 43 H 7.560142 8.308709 2.211072 8.903830 9.563798 44 H 5.548154 4.734376 8.026703 6.045165 5.287503 45 H 9.254167 9.528920 2.741254 10.620364 10.868866 46 H 7.274293 6.540505 2.666888 8.539901 7.911082 47 H 11.240559 11.147391 4.656993 12.607109 12.525798 48 H 9.695871 8.747332 4.628862 10.931728 10.082735 21 22 23 24 25 21 C 0.000000 22 C 6.862489 0.000000 23 C 4.793716 8.833707 0.000000 24 C 7.811156 2.540008 9.774896 0.000000 25 C 2.087925 7.700468 5.339131 7.992454 0.000000 26 C 8.931662 3.037012 11.082743 1.399785 9.188704 27 C 7.878805 3.763278 9.707785 1.399728 7.698379 28 C 9.957191 4.417220 12.178446 2.421144 10.001331 29 C 9.021400 4.947070 10.936429 2.420534 8.646647 30 C 9.999448 5.212815 12.114629 2.794989 9.757124 31 C 11.228768 6.624937 13.385369 4.230869 10.833759 32 H 4.830912 4.224761 4.834280 5.692924 5.969449 33 H 3.244509 3.825839 6.113912 4.578358 3.881779 34 H 2.647959 4.482014 5.158034 5.913682 4.134851 35 H 6.334697 4.872575 5.753847 4.900588 6.506169 36 H 6.022781 5.793863 4.352262 6.403388 6.492632 37 H 6.910363 4.664221 5.962953 5.391207 7.550671 38 H 3.711069 5.643516 5.102302 5.563303 3.195962 39 H 4.619206 7.250471 3.371472 7.377850 4.220337 40 H 4.692915 8.503455 2.160548 9.962301 5.997876 41 H 5.606977 9.411278 2.142773 9.805369 5.342049 42 H 1.080417 6.904648 4.870598 8.178504 3.147410 43 H 7.598909 1.079762 9.802712 2.944436 8.502112 44 H 3.131663 8.541813 5.902461 8.587364 1.080221 45 H 9.148719 2.750420 11.338870 2.161119 9.630527 46 H 7.193431 4.020110 8.789912 2.144556 6.896618 47 H 10.856428 5.083088 13.175902 3.404638 10.961696 48 H 9.290690 5.885381 11.076354 3.404059 8.677723 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807960 6.138673 8.075137 7.516940 8.387214 33 H 5.718863 4.781674 6.787703 6.016406 6.916931 34 H 6.978574 6.316702 8.182710 7.624192 8.468794 35 H 6.199244 4.730669 7.145897 5.910393 7.024116 36 H 7.666259 6.397436 8.729714 7.633925 8.718046 37 H 6.498526 5.637237 7.608786 6.883658 7.779333 38 H 6.920265 5.145016 7.755569 6.216047 7.451781 39 H 8.770521 6.954159 9.648410 8.025152 9.319315 40 H 11.140753 10.190202 12.368402 11.516026 12.542550 41 H 11.187058 9.438280 12.113412 10.512168 11.808690 42 H 9.231402 8.412758 10.340125 9.613980 10.515529 43 H 2.935190 4.300480 4.264965 5.302323 5.289531 44 H 9.786348 8.143398 10.491161 8.971825 10.120303 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229738 3.324490 0.000000 34 H 9.832258 2.600317 1.779572 0.000000 35 H 8.272771 3.058828 4.255710 4.717503 0.000000 36 H 10.003934 2.497819 4.736509 4.539455 1.776682 37 H 9.097624 2.479704 4.891961 4.857302 1.774825 38 H 8.616286 4.034446 2.553443 3.474544 3.463089 39 H 10.468848 4.281072 4.507418 4.623640 3.497842 40 H 13.900820 4.514714 6.141009 4.682633 6.493141 41 H 12.953333 5.773580 6.576041 6.170921 5.545566 42 H 11.793722 4.750620 3.640968 2.545055 6.731808 43 H 6.630675 5.161704 4.657640 5.256093 5.930993 44 H 11.101012 6.907147 4.770757 5.186336 7.115285 45 H 4.585070 6.837371 5.980135 7.034208 6.637967 46 H 4.601957 5.569607 4.236550 5.782477 3.917389 47 H 2.672986 8.953391 7.704731 9.042214 8.149805 48 H 2.675109 8.045874 6.467012 8.129003 6.150909 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805639 0.000000 39 H 3.106215 4.656189 2.418280 0.000000 40 H 5.015891 6.213985 6.027253 4.947688 0.000000 41 H 4.496410 6.265192 4.757434 2.498574 4.295687 42 H 6.249204 7.040899 4.525801 5.268870 4.283328 43 H 6.834164 5.632788 6.630872 8.308567 9.340942 44 H 7.179360 8.307598 3.721487 4.599625 6.795815 45 H 7.954345 6.669000 7.476449 9.284420 11.194583 46 H 5.593551 5.068748 4.187117 5.924873 9.419201 47 H 9.702691 8.500484 8.802324 10.710313 13.280690 48 H 7.897278 7.324942 6.270175 7.989287 11.843323 41 42 43 44 45 41 H 0.000000 42 H 6.057148 0.000000 43 H 10.454123 7.573244 0.000000 44 H 5.576984 4.162660 9.346184 0.000000 45 H 11.632317 9.326067 2.300789 10.309549 0.000000 46 H 8.412647 7.795563 4.762607 7.313037 4.292191 47 H 13.167652 11.193194 4.724826 11.460948 2.458078 48 H 10.446754 9.977138 6.318510 8.879759 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832800 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782260843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360425537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2701 1945. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3095 1652. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000098 -0.000001416 -0.000000977 2 9 0.000000012 -0.000000972 -0.000000405 3 9 -0.000000021 0.000000737 -0.000000384 4 8 0.000000021 0.000000701 0.000000222 5 7 -0.000000139 -0.000000395 0.000001244 6 7 -0.000000007 -0.000000181 -0.000000617 7 7 0.000000091 0.000000153 0.000001712 8 7 0.000000018 -0.000000385 0.000002144 9 7 -0.000000036 0.000000872 0.000000495 10 6 -0.000000101 0.000000096 -0.000000019 11 6 -0.000000059 -0.000000063 -0.000000816 12 6 0.000000005 -0.000000516 0.000000515 13 6 -0.000000067 0.000000217 -0.000000146 14 6 0.000000003 0.000000446 -0.000001348 15 6 -0.000000123 -0.000000550 -0.000000632 16 6 0.000000021 -0.000000274 -0.000000483 17 6 0.000000069 0.000000942 0.000000083 18 6 0.000000124 -0.000000597 -0.000000383 19 6 0.000000064 -0.000000156 -0.000000380 20 6 -0.000000038 0.000001125 -0.000000132 21 6 0.000000148 -0.000000811 0.000001387 22 6 -0.000000039 -0.000001298 -0.000000656 23 6 -0.000000042 0.000000536 -0.000000238 24 6 0.000000044 -0.000000293 -0.000000310 25 6 -0.000000100 0.000000231 0.000001999 26 6 0.000000059 -0.000000610 -0.000000390 27 6 0.000000018 0.000000419 -0.000000058 28 6 -0.000000032 -0.000000361 -0.000000234 29 6 0.000000057 0.000000703 0.000000222 30 6 0.000000045 0.000000336 0.000000078 31 6 -0.000000077 0.000000660 0.000000376 32 1 0.000000075 -0.000000575 -0.000001040 33 1 0.000000012 -0.000000612 0.000000647 34 1 0.000000037 -0.000001045 0.000000243 35 1 -0.000000029 0.000000906 -0.000001135 36 1 0.000000001 0.000000706 -0.000001396 37 1 0.000000009 0.000000281 -0.000001874 38 1 -0.000000009 0.000000725 0.000000680 39 1 -0.000000043 0.000001402 0.000000093 40 1 0.000000018 -0.000000579 -0.000000561 41 1 -0.000000059 0.000001692 -0.000000079 42 1 0.000000023 -0.000001212 0.000001203 43 1 0.000000027 -0.000001771 -0.000000731 44 1 -0.000000015 0.000000667 0.000002471 45 1 0.000000022 -0.000001188 -0.000000616 46 1 -0.000000048 0.000000720 0.000000046 47 1 -0.000000005 -0.000000659 -0.000000261 48 1 -0.000000033 0.000001246 0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002471 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000048 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= 4.64D-11 DEPred=-6.56D-12 R=-7.07D+00 Trust test=-7.07D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00259 0.00364 0.00496 0.00507 0.00613 Eigenvalues --- 0.00808 0.01114 0.01247 0.01536 0.01732 Eigenvalues --- 0.01784 0.01849 0.01972 0.02015 0.02105 Eigenvalues --- 0.02150 0.02166 0.02180 0.02183 0.02201 Eigenvalues --- 0.02214 0.02234 0.02240 0.02261 0.02276 Eigenvalues --- 0.02286 0.02302 0.02366 0.02455 0.02500 Eigenvalues --- 0.02532 0.03053 0.03453 0.03902 0.04819 Eigenvalues --- 0.04977 0.05141 0.05417 0.05604 0.05686 Eigenvalues --- 0.05771 0.06162 0.06493 0.07021 0.08031 Eigenvalues --- 0.08285 0.08329 0.09233 0.09470 0.12327 Eigenvalues --- 0.13493 0.14282 0.15277 0.15681 0.15721 Eigenvalues --- 0.15910 0.15975 0.15986 0.15994 0.16005 Eigenvalues --- 0.16025 0.16041 0.16119 0.16540 0.16923 Eigenvalues --- 0.17680 0.19260 0.20993 0.21739 0.21925 Eigenvalues --- 0.22497 0.22799 0.22871 0.23596 0.23812 Eigenvalues --- 0.24241 0.24283 0.24552 0.24892 0.25287 Eigenvalues --- 0.25640 0.25898 0.26482 0.27036 0.27229 Eigenvalues --- 0.28350 0.29161 0.29828 0.31397 0.31446 Eigenvalues --- 0.32482 0.33149 0.34007 0.34086 0.34425 Eigenvalues --- 0.34567 0.34633 0.34834 0.34858 0.35287 Eigenvalues --- 0.35418 0.35494 0.35532 0.35641 0.35650 Eigenvalues --- 0.35763 0.35889 0.36118 0.36351 0.36764 Eigenvalues --- 0.37405 0.39025 0.41793 0.42435 0.42777 Eigenvalues --- 0.43032 0.43991 0.44256 0.45948 0.46293 Eigenvalues --- 0.46808 0.47158 0.47529 0.47860 0.48235 Eigenvalues --- 0.48933 0.49574 0.49812 0.50699 0.51683 Eigenvalues --- 0.52954 0.53595 0.55231 0.56347 0.61202 Eigenvalues --- 0.63767 0.66767 1.28172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-5.18136069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58707639D-03 Skip linear search -- no minimum in search direction. 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 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 -0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 -0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 0.00000 0.00000 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0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.211218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719678 2.594771 2 9 0 -3.548511 -0.954855 1.778518 3 9 0 -6.994524 -0.945088 -1.383023 4 8 0 -0.814691 0.222608 -1.278014 5 7 0 -2.097968 2.014387 0.698598 6 7 0 1.549816 -1.063085 0.252815 7 7 0 -1.832702 2.723081 -0.422891 8 7 0 -3.638155 3.568440 0.633421 9 7 0 8.612164 1.019642 -1.665201 10 6 0 -1.509665 -0.228777 -0.144021 11 6 0 -0.881541 -1.592041 0.276927 12 6 0 -1.347346 0.810986 0.992406 13 6 0 -2.997372 -0.431834 -0.467397 14 6 0 -0.813222 -2.562889 -0.906243 15 6 0 0.483074 -1.423722 0.893566 16 6 0 -3.942581 -0.781212 0.494747 17 6 0 -3.470300 -0.266410 -1.769014 18 6 0 2.649745 -0.992345 1.080794 19 6 0 -5.287165 -0.959108 0.221164 20 6 0 -4.810809 -0.435678 -2.096718 21 6 0 -3.181674 2.524955 1.303430 22 6 0 2.404306 -1.311059 2.387672 23 6 0 -5.698471 -0.778917 -1.090294 24 6 0 3.943164 -0.575760 0.505413 25 6 0 -2.782878 3.642509 -0.414553 26 6 0 5.141584 -0.713949 1.215405 27 6 0 3.975174 -0.026271 -0.781551 28 6 0 6.343825 -0.303479 0.662330 29 6 0 5.172814 0.385590 -1.344655 30 6 0 6.363296 0.250358 -0.622617 31 6 0 7.607167 0.675789 -1.200153 32 1 0 -1.539506 -2.010869 1.044090 33 1 0 -0.290338 1.069785 1.080958 34 1 0 -1.705033 0.422715 1.945143 35 1 0 -0.146064 -2.170464 -1.674232 36 1 0 -1.805641 -2.709196 -1.339312 37 1 0 -0.434455 -3.531927 -0.572755 38 1 0 -0.993029 1.173802 -1.371690 39 1 0 -2.753556 -0.004766 -2.537703 40 1 0 -5.985371 -1.226444 1.003835 41 1 0 -5.166820 -0.304930 -3.111225 42 1 0 -3.589807 2.111626 2.214412 43 1 0 3.087506 -1.316006 3.223794 44 1 0 -2.853507 4.391708 -1.189530 45 1 0 5.144374 -1.157855 2.205029 46 1 0 3.046713 0.073282 -1.331498 47 1 0 7.268798 -0.414868 1.216628 48 1 0 5.191326 0.813034 -2.340805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606246 4.266449 6.290062 0.000000 5 N 5.064242 3.476593 6.088341 2.960451 0.000000 6 N 2.560556 5.322821 8.700323 3.096342 4.793317 7 N 5.959189 4.617079 6.404820 2.831951 1.352905 8 N 7.145784 4.666850 5.975215 4.777042 2.188951 9 N 9.352722 12.792180 15.732403 9.468409 11.012902 10 C 3.850636 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126262 6.367303 2.390661 3.829337 12 C 3.656285 2.929384 6.373152 2.405144 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855253 14 C 3.925566 4.156384 6.407269 2.810197 5.017723 15 C 1.747182 4.154113 7.831119 3.018337 4.303532 16 C 5.225518 1.354072 3.587092 3.732832 3.355521 17 C 6.241871 3.614562 3.609674 2.744536 3.629661 18 C 2.536185 6.237516 9.954122 4.363760 5.632698 19 C 6.530947 2.334156 2.342795 4.862820 4.386410 20 C 7.387509 4.108576 2.353183 4.131898 4.601751 21 C 5.927754 3.531198 5.813437 4.191333 1.341984 22 C 1.717087 5.994496 10.133612 5.113837 5.846541 23 C 7.486021 3.589340 1.339051 4.988948 4.895539 24 C 3.984185 7.608528 11.105656 5.143460 6.575824 25 C 7.091295 5.150875 6.302535 4.039189 2.087819 26 C 4.712210 8.711653 12.413314 6.524683 7.753840 27 C 4.967135 8.001378 11.024530 4.821951 6.575574 28 C 6.085796 9.976397 13.509504 7.435459 8.754296 29 C 6.286280 9.360156 12.239946 5.990093 7.726069 30 C 6.763713 10.269465 13.432746 7.207899 8.743592 31 C 8.195603 11.661074 14.692517 8.434401 9.979316 32 H 2.780064 2.385509 6.064980 3.302415 4.078472 33 H 3.339747 3.898904 7.421390 2.560743 2.075090 34 H 3.322105 2.307353 6.397366 3.349850 2.059537 35 H 4.385152 4.997583 6.963314 2.516117 5.191650 36 H 4.794234 3.979469 5.480738 3.095353 5.152743 37 H 3.836549 4.676230 7.098082 3.839076 5.928340 38 H 5.209731 4.580992 6.364571 0.972290 2.492703 39 H 6.446263 4.490478 4.494808 2.323298 3.870455 40 H 6.937742 2.571416 2.606653 5.834597 5.070311 41 H 8.340398 5.191427 2.595570 4.751841 5.414040 42 H 5.801101 3.097582 5.820406 4.844244 2.129021 43 H 2.454607 6.801174 11.090882 6.153109 6.660126 44 H 8.040605 6.154517 6.757726 4.641767 3.128502 45 H 4.447791 8.705710 12.659867 7.039014 8.048850 46 H 4.889547 7.363847 10.092877 3.864660 5.861478 47 H 6.789965 10.845344 14.507986 8.483655 9.690508 48 H 7.106669 9.822373 12.349222 6.127835 7.988431 6 7 8 9 10 6 N 0.000000 7 N 5.121822 0.000000 8 N 6.964979 2.256122 0.000000 9 N 7.608765 10.655528 12.722042 0.000000 10 C 3.195930 2.982547 4.421961 10.311351 0.000000 11 C 2.488347 4.473782 5.861448 10.036094 1.558918 12 C 3.528836 2.427909 3.602809 10.310105 1.548844 13 C 4.646945 3.363320 4.198165 11.761074 1.535929 14 C 3.029319 5.405038 6.924161 10.111797 2.552272 15 C 1.295592 4.928676 6.478726 8.865632 2.544698 16 C 5.504944 4.192102 4.362497 12.865850 2.575323 17 C 5.470288 3.664809 4.528349 12.151158 2.546784 18 C 1.378549 6.013134 7.780654 6.865787 4.402714 19 C 6.837844 5.089856 4.836102 14.165634 3.864744 20 C 6.809662 4.652803 4.986154 13.508530 3.841014 21 C 6.030325 2.199810 1.321419 12.254525 3.531822 22 C 2.312847 6.490438 7.962302 7.771451 4.785392 23 C 7.377150 5.258667 5.110343 14.434667 4.329455 24 C 2.455485 6.716005 8.641017 5.390403 5.502318 25 C 6.431192 1.322215 1.354708 11.759700 4.084252 26 C 3.734873 7.945934 9.785775 4.831993 6.806067 27 C 2.833241 6.435759 8.537380 4.834920 5.525478 28 C 4.871061 8.785976 10.706658 3.509047 7.895131 29 C 4.216241 7.442497 9.574784 3.511966 6.817220 30 C 5.065679 8.563214 10.612084 2.595417 7.902034 31 C 6.467326 9.690545 11.755284 1.159536 9.222271 32 H 3.326909 4.964703 5.975087 10.935295 2.142043 33 H 2.936175 2.715481 4.201362 9.316569 2.161850 34 H 3.957981 3.303872 3.918311 10.946939 2.197092 35 H 2.795677 5.325165 7.103167 9.321128 2.823314 36 H 4.062467 5.509100 6.830702 11.069829 2.769260 37 H 3.273236 6.411137 7.882497 10.185850 3.500098 38 H 3.756160 2.001384 4.092854 9.610913 1.934247 39 H 5.236988 3.572331 4.858636 11.445098 2.706873 40 H 7.574283 5.905840 5.351405 15.008554 4.727035 41 H 7.550150 5.245219 5.600194 13.917826 4.710083 42 H 6.351564 3.227485 2.150390 12.850367 3.920035 43 H 3.354874 7.336278 8.706455 7.738177 5.801571 44 H 7.157121 2.100975 2.148626 11.960715 4.924214 45 H 4.091573 8.405190 10.096566 5.634337 7.117405 46 H 2.458063 5.626339 7.795158 5.655193 4.718254 47 H 5.835741 9.765862 11.626199 3.488179 8.885235 48 H 4.848431 7.527526 9.715865 3.493030 7.128430 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863941 4.489799 17 C 3.555959 3.645978 1.394717 3.616387 4.904883 18 C 3.670942 4.385949 5.882261 4.290345 2.217116 19 C 4.451206 4.387507 2.448527 4.884601 5.827834 20 C 4.733975 4.805459 2.437880 4.682197 6.159808 21 C 4.826383 2.529661 3.451434 6.031449 5.402816 22 C 3.915481 4.530424 6.172729 4.771734 2.436427 23 C 5.072798 5.079145 2.793636 5.204045 6.524030 24 C 4.935869 5.490876 7.009858 5.344591 3.583563 25 C 5.611928 3.472435 4.080327 6.529032 6.168007 26 C 6.158719 6.669436 8.315890 6.586325 4.723248 27 C 5.211495 5.672490 6.991392 5.420213 4.117481 28 C 7.349479 7.778503 9.410140 7.667377 5.971333 29 C 6.572348 6.939402 8.257706 6.687178 5.502445 30 C 7.529360 7.897886 9.386777 7.713443 6.299076 31 C 8.909712 9.220027 10.687376 9.026536 7.716496 32 H 1.094018 2.828862 2.627417 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173571 2.617415 34 H 2.742321 1.089220 2.867184 4.223690 3.050074 35 H 2.163913 4.176492 3.550950 1.090368 2.747186 36 H 2.171226 4.247189 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726992 38 H 3.221839 2.417877 2.722720 3.769857 3.749319 39 H 3.734437 3.886457 2.127910 3.601465 4.925730 40 H 5.168282 5.065819 3.424042 5.673236 6.472392 41 H 5.612472 5.716068 3.422344 5.377187 7.015080 42 H 4.980532 2.865936 3.743295 6.268891 5.552628 43 H 4.951116 5.401028 7.171638 5.816150 3.496374 44 H 6.468724 4.455439 4.879419 7.253236 7.020776 45 H 6.341746 6.891243 8.599826 6.866373 4.849571 46 H 4.559770 5.025186 6.126400 4.693541 3.710010 47 H 8.288353 8.705799 10.403388 8.627839 6.867911 48 H 7.036804 7.339247 8.492004 7.036293 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621690 6.789944 0.000000 19 C 1.383619 2.782380 7.983395 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487648 4.161122 6.813693 4.212254 4.793791 22 C 6.644312 7.271887 1.367388 7.998522 8.540137 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888428 7.760680 1.475649 9.242657 9.133606 25 C 4.662729 4.193657 7.295979 5.277354 4.855285 26 C 9.112954 9.125328 2.510954 10.478904 10.492747 27 C 8.055415 7.514508 2.481610 9.363041 8.893299 28 C 10.298858 10.110878 3.780990 11.657805 11.491549 29 C 9.372046 8.678053 3.761301 10.661668 10.045537 30 C 10.417473 9.913672 4.270408 11.743424 11.291778 31 C 11.764022 11.132009 5.706262 13.075046 12.499813 32 H 2.754742 3.832057 4.311445 3.978486 4.800763 33 H 4.136268 4.474362 3.591165 5.461129 5.727016 34 H 2.925698 4.169655 4.659783 4.208706 5.169074 35 H 4.587814 3.832095 4.098132 5.611669 4.994780 36 H 3.412830 2.987128 5.353032 4.197487 3.843642 37 H 4.583987 4.616383 4.323886 5.549639 5.573303 38 H 4.000691 2.892913 4.896597 5.052335 4.206131 39 H 3.348493 1.083080 6.577575 3.865396 2.147660 40 H 2.151835 3.864704 8.638631 1.082374 3.408568 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383815 4.640799 7.060575 4.035277 5.154167 43 H 7.560147 8.308707 2.211073 8.903835 9.563797 44 H 5.548151 4.734374 8.026716 6.045162 5.287502 45 H 9.254171 9.528920 2.741254 10.620368 10.868866 46 H 7.274308 6.540509 2.666889 8.539912 7.911084 47 H 11.240567 11.147391 4.656993 12.607115 12.525798 48 H 9.695888 8.747338 4.628863 10.931741 10.082737 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793720 8.833709 0.000000 24 C 7.811183 2.540009 9.774900 0.000000 25 C 2.087925 7.700466 5.339130 7.992482 0.000000 26 C 8.931679 3.037012 11.082746 1.399785 9.188721 27 C 7.878856 3.763280 9.707790 1.399729 7.698434 28 C 9.957218 4.417220 12.178449 2.421144 10.001360 29 C 9.021458 4.947072 10.936434 2.420535 8.646713 30 C 9.999495 5.212817 12.114633 2.794989 9.757175 31 C 11.228822 6.624939 13.385374 4.230869 10.833819 32 H 4.830908 4.224761 4.834283 5.692924 5.969447 33 H 3.244509 3.825837 6.113913 4.578385 3.881780 34 H 2.647958 4.482016 5.158037 5.913704 4.134850 35 H 6.334695 4.872580 5.753834 4.900584 6.506169 36 H 6.022781 5.793864 4.352253 6.403383 6.492636 37 H 6.910362 4.664220 5.962950 5.391189 7.550672 38 H 3.711072 5.643511 5.102301 5.563315 3.195964 39 H 4.619208 7.250467 3.371472 7.377848 4.220337 40 H 4.692916 8.503461 2.160548 9.962310 5.997873 41 H 5.606981 9.411276 2.142773 9.805367 5.342049 42 H 1.080417 6.904649 4.870603 8.178531 3.147410 43 H 7.598908 1.079762 9.802714 2.944437 8.502108 44 H 3.131663 8.541810 5.902460 8.587392 1.080221 45 H 9.148719 2.750419 11.338873 2.161119 9.630526 46 H 7.193494 4.020113 8.789917 2.144556 6.896687 47 H 10.856448 5.083088 13.175905 3.404638 10.961717 48 H 9.290762 5.885384 11.076361 3.404059 8.677806 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807960 6.138671 8.075137 7.516938 8.387213 33 H 5.718878 4.781722 6.787726 6.016457 6.916970 34 H 6.978588 6.316739 8.182731 7.624233 8.468827 35 H 6.199248 4.730650 7.145896 5.910372 7.024105 36 H 7.666259 6.397421 8.729711 7.633908 8.718035 37 H 6.498517 5.637202 7.608771 6.883621 7.779305 38 H 6.920270 5.145043 7.755580 6.216078 7.451803 39 H 8.770519 6.954160 9.648409 8.025153 9.319315 40 H 11.140761 10.190214 12.368410 11.516039 12.542562 41 H 11.187056 9.438277 12.113409 10.512165 11.808687 42 H 9.231418 8.412807 10.340152 9.614035 10.515574 43 H 2.935189 4.300484 4.264965 5.302327 5.289535 44 H 9.786365 8.143455 10.491191 8.971893 10.120357 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229781 3.324487 0.000000 34 H 9.832294 2.600313 1.779572 0.000000 35 H 8.272757 3.058828 4.255715 4.717503 0.000000 36 H 10.003921 2.497817 4.736512 4.539453 1.776682 37 H 9.097593 2.479706 4.891962 4.857300 1.774825 38 H 8.616310 4.034446 2.553444 3.474545 3.463090 39 H 10.468848 4.281075 4.507418 4.623640 3.497834 40 H 13.900832 4.514716 6.141011 4.682636 6.493129 41 H 12.953330 5.773584 6.576041 6.170923 5.545553 42 H 11.793774 4.750616 3.640967 2.545054 6.731806 43 H 6.630679 5.161704 4.657636 5.256094 5.930998 44 H 11.101075 6.907145 4.770757 5.186336 7.115285 45 H 4.585070 6.837373 5.980135 7.034211 6.637981 46 H 4.601957 5.569605 4.236611 5.782522 3.917357 47 H 2.672987 8.953391 7.704748 9.042230 8.149808 48 H 2.675109 8.045871 6.467073 8.129051 6.150880 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967248 4.805641 0.000000 39 H 3.106223 4.656191 2.418277 0.000000 40 H 5.015878 6.213981 6.027253 4.947687 0.000000 41 H 4.496409 6.265191 4.757432 2.498573 4.295687 42 H 6.249201 7.040897 4.525803 5.268873 4.283332 43 H 6.834164 5.632788 6.630866 8.308562 9.340949 44 H 7.179366 8.307600 3.721490 4.599625 6.795812 45 H 7.954352 6.669006 7.476447 9.284419 11.194588 46 H 5.593530 5.068703 4.187155 5.924875 9.419214 47 H 9.702691 8.500474 8.802332 10.710311 13.280698 48 H 7.897255 7.324896 6.270214 7.989288 11.843338 41 42 43 44 45 41 H 0.000000 42 H 6.057154 0.000000 43 H 10.454121 7.573243 0.000000 44 H 5.576983 4.162660 9.346179 0.000000 45 H 11.632316 9.326066 2.300783 10.309548 0.000000 46 H 8.412645 7.795621 4.762612 7.313108 4.292191 47 H 13.167650 11.193214 4.724825 11.460970 2.458077 48 H 10.446750 9.977206 6.318515 8.879847 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832803 0.0629476 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0774221944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0352386754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000106 -0.000001485 -0.000000679 2 9 0.000000041 -0.000000991 -0.000000432 3 9 0.000000009 0.000000751 -0.000000350 4 8 -0.000000066 0.000000626 0.000000106 5 7 0.000000383 -0.000000497 0.000001026 6 7 0.000000149 -0.000000080 -0.000000370 7 7 -0.000000301 0.000000310 0.000001390 8 7 -0.000000021 -0.000000212 0.000001796 9 7 0.000000010 0.000001007 0.000000521 10 6 0.000000152 0.000000036 -0.000000028 11 6 0.000000020 -0.000000231 -0.000000774 12 6 0.000000008 -0.000000623 0.000000540 13 6 0.000000133 0.000000258 -0.000000152 14 6 0.000000005 0.000000502 -0.000001333 15 6 0.000000287 -0.000000416 -0.000000964 16 6 -0.000000014 -0.000000333 -0.000000035 17 6 -0.000000206 0.000000934 -0.000000324 18 6 -0.000000172 -0.000000549 -0.000000801 19 6 -0.000000119 -0.000000115 -0.000000457 20 6 0.000000029 0.000001143 -0.000000087 21 6 -0.000000178 -0.000000596 0.000001638 22 6 0.000000156 -0.000001369 -0.000000823 23 6 0.000000012 0.000000634 -0.000000399 24 6 -0.000000111 -0.000000274 -0.000000347 25 6 0.000000156 0.000000162 0.000002236 26 6 -0.000000140 -0.000000816 -0.000000440 27 6 -0.000000076 0.000000405 0.000000170 28 6 0.000000108 -0.000000450 -0.000000059 29 6 -0.000000275 0.000000823 0.000000156 30 6 -0.000000047 0.000000346 0.000000176 31 6 0.000000144 0.000000649 0.000000234 32 1 -0.000000075 -0.000000585 -0.000001008 33 1 0.000000013 -0.000000597 0.000000632 34 1 0.000000004 -0.000001134 0.000000419 35 1 0.000000004 0.000000905 -0.000001119 36 1 -0.000000038 0.000000739 -0.000001414 37 1 -0.000000027 0.000000318 -0.000001850 38 1 -0.000000012 0.000000757 0.000000762 39 1 -0.000000025 0.000001311 0.000000097 40 1 0.000000008 -0.000000547 -0.000000500 41 1 -0.000000011 0.000001663 0.000000008 42 1 -0.000000008 -0.000001289 0.000001381 43 1 0.000000060 -0.000001786 -0.000000657 44 1 -0.000000034 0.000000567 0.000002539 45 1 0.000000054 -0.000001287 -0.000000704 46 1 0.000000059 0.000000759 0.000000113 47 1 0.000000072 -0.000000714 -0.000000279 48 1 -0.000000015 0.000001369 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002539 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000616 RMS 0.000000141 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= -2.77D-11 DEPred=-1.21D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00259 0.00364 0.00496 0.00507 0.00613 Eigenvalues --- 0.00808 0.01114 0.01247 0.01536 0.01732 Eigenvalues --- 0.01784 0.01849 0.01972 0.02015 0.02105 Eigenvalues --- 0.02150 0.02166 0.02180 0.02183 0.02201 Eigenvalues --- 0.02214 0.02234 0.02240 0.02261 0.02276 Eigenvalues --- 0.02286 0.02302 0.02366 0.02455 0.02500 Eigenvalues --- 0.02532 0.03053 0.03453 0.03902 0.04819 Eigenvalues --- 0.04977 0.05141 0.05417 0.05604 0.05686 Eigenvalues --- 0.05771 0.06162 0.06493 0.07021 0.08031 Eigenvalues --- 0.08285 0.08329 0.09233 0.09470 0.12327 Eigenvalues --- 0.13493 0.14282 0.15277 0.15681 0.15721 Eigenvalues --- 0.15910 0.15975 0.15986 0.15994 0.16005 Eigenvalues --- 0.16025 0.16041 0.16119 0.16540 0.16923 Eigenvalues --- 0.17680 0.19260 0.20993 0.21739 0.21925 Eigenvalues --- 0.22497 0.22799 0.22871 0.23596 0.23812 Eigenvalues --- 0.24241 0.24283 0.24552 0.24892 0.25287 Eigenvalues --- 0.25640 0.25898 0.26482 0.27036 0.27229 Eigenvalues --- 0.28350 0.29161 0.29828 0.31397 0.31446 Eigenvalues --- 0.32482 0.33149 0.34007 0.34086 0.34425 Eigenvalues --- 0.34567 0.34633 0.34834 0.34858 0.35287 Eigenvalues --- 0.35418 0.35494 0.35532 0.35641 0.35650 Eigenvalues --- 0.35763 0.35889 0.36118 0.36351 0.36764 Eigenvalues --- 0.37405 0.39025 0.41793 0.42435 0.42777 Eigenvalues --- 0.43032 0.43991 0.44256 0.45948 0.46293 Eigenvalues --- 0.46808 0.47158 0.47529 0.47860 0.48235 Eigenvalues --- 0.48933 0.49574 0.49812 0.50699 0.51683 Eigenvalues --- 0.52954 0.53595 0.55231 0.56347 0.61202 Eigenvalues --- 0.63767 0.66767 1.28172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.06801224D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58707640D-03 Quartic linear search produced a step of -0.21823. Iteration 1 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 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2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.948365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749462 -1.719675 2.594776 2 9 0 -3.548521 -0.954839 1.778517 3 9 0 -6.994516 -0.945090 -1.383044 4 8 0 -0.814683 0.222614 -1.278003 5 7 0 -2.097977 2.014389 0.698603 6 7 0 1.549818 -1.063087 0.252816 7 7 0 -1.832719 2.723077 -0.422892 8 7 0 -3.638165 3.568442 0.633427 9 7 0 8.612162 1.019652 -1.665204 10 6 0 -1.509664 -0.228772 -0.144013 11 6 0 -0.881541 -1.592035 0.276936 12 6 0 -1.347351 0.810991 0.992414 13 6 0 -2.997369 -0.431831 -0.467398 14 6 0 -0.813226 -2.562886 -0.906233 15 6 0 0.483076 -1.423717 0.893571 16 6 0 -3.942583 -0.781204 0.494743 17 6 0 -3.470289 -0.266416 -1.769020 18 6 0 2.649749 -0.992352 1.080792 19 6 0 -5.287166 -0.959101 0.221153 20 6 0 -4.810797 -0.435686 -2.096730 21 6 0 -3.181680 2.524961 1.303440 22 6 0 2.404314 -1.311068 2.387671 23 6 0 -5.698464 -0.778918 -1.090309 24 6 0 3.943167 -0.575769 0.505409 25 6 0 -2.782894 3.642506 -0.414552 26 6 0 5.141589 -0.713963 1.215398 27 6 0 3.975174 -0.026272 -0.781551 28 6 0 6.343830 -0.303491 0.662321 29 6 0 5.172812 0.385593 -1.344656 30 6 0 6.363297 0.250356 -0.622621 31 6 0 7.607166 0.675793 -1.200157 32 1 0 -1.539505 -2.010862 1.044101 33 1 0 -0.290344 1.069795 1.080966 34 1 0 -1.705037 0.422720 1.945151 35 1 0 -0.146095 -2.170448 -1.674238 36 1 0 -1.805652 -2.709218 -1.339278 37 1 0 -0.434428 -3.531914 -0.572749 38 1 0 -0.993031 1.173805 -1.371685 39 1 0 -2.753541 -0.004778 -2.537706 40 1 0 -5.985377 -1.226431 1.003822 41 1 0 -5.166801 -0.304945 -3.111239 42 1 0 -3.589807 2.111635 2.214425 43 1 0 3.087516 -1.316018 3.223791 44 1 0 -2.853528 4.391700 -1.189533 45 1 0 5.144381 -1.157874 2.205019 46 1 0 3.046711 0.073286 -1.331494 47 1 0 7.268804 -0.414884 1.216616 48 1 0 5.191322 0.813046 -2.340801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441161 0.000000 3 F 8.740264 4.676584 0.000000 4 O 4.606240 4.266448 6.290063 0.000000 5 N 5.064249 3.476580 6.088337 2.960451 0.000000 6 N 2.560557 5.322832 8.700321 3.096336 4.793328 7 N 5.959196 4.617060 6.404802 2.831948 1.352904 8 N 7.145792 4.666834 5.975217 4.777047 2.188951 9 N 9.352721 12.792187 15.732394 9.468400 11.012910 10 C 3.850637 2.894864 5.668501 1.404521 2.467364 11 C 2.837048 3.126268 6.367302 2.390660 3.829336 12 C 3.656290 2.929379 6.373153 2.405143 1.448424 13 C 5.007414 2.370958 4.132677 2.418573 2.855250 14 C 3.925564 4.156385 6.407258 2.810200 5.017721 15 C 1.747183 4.154125 7.831120 3.018330 4.303536 16 C 5.225529 1.354072 3.587092 3.732832 3.355513 17 C 6.241872 3.614563 3.609674 2.744539 3.629665 18 C 2.536185 6.237530 9.954123 4.363753 5.632714 19 C 6.530959 2.334156 2.342795 4.862820 4.386402 20 C 7.387511 4.108576 2.353183 4.131900 4.601754 21 C 5.927761 3.531187 5.813447 4.191339 1.341984 22 C 1.717087 5.994515 10.133618 5.113832 5.846558 23 C 7.486028 3.589341 1.339051 4.988949 4.895536 24 C 3.984184 7.608540 11.105654 5.143453 6.575840 25 C 7.091302 5.150856 6.302521 4.039191 2.087819 26 C 4.712210 8.711667 12.413314 6.524676 7.753858 27 C 4.967133 8.001386 11.024523 4.821943 6.575585 28 C 6.085796 9.976410 13.509501 7.435452 8.754313 29 C 6.286279 9.360162 12.239937 5.990084 7.726077 30 C 6.763712 10.269474 13.432739 7.207891 8.743604 31 C 8.195602 11.661081 14.692509 8.434392 9.979326 32 H 2.780063 2.385518 6.064985 3.302416 4.078469 33 H 3.339754 3.898902 7.421390 2.560738 2.075090 34 H 3.322112 2.307351 6.397372 3.349849 2.059538 35 H 4.385168 4.997572 6.963272 2.516100 5.191635 36 H 4.794223 3.979457 5.480727 3.095385 5.152753 37 H 3.836538 4.676253 7.098097 3.839069 5.928339 38 H 5.209733 4.580985 6.364563 0.972291 2.492705 39 H 6.446260 4.490478 4.494808 2.323302 3.870464 40 H 6.937757 2.571416 2.606653 5.834597 5.070300 41 H 8.340398 5.191427 2.595570 4.751843 5.414045 42 H 5.801109 3.097577 5.820428 4.844251 2.129021 43 H 2.454607 6.801195 11.090891 6.153104 6.660145 44 H 8.040612 6.154496 6.757703 4.641767 3.128502 45 H 4.447791 8.705727 12.659870 7.039008 8.048870 46 H 4.889546 7.363851 10.092868 3.864651 5.861484 47 H 6.789965 10.845359 14.507985 8.483648 9.690526 48 H 7.106667 9.822376 12.349210 6.127826 7.988435 6 7 8 9 10 6 N 0.000000 7 N 5.121833 0.000000 8 N 6.964990 2.256122 0.000000 9 N 7.608766 10.655540 12.722050 0.000000 10 C 3.195932 2.982541 4.421964 10.311350 0.000000 11 C 2.488347 4.473778 5.861450 10.036095 1.558917 12 C 3.528847 2.427910 3.602810 10.310111 1.548844 13 C 4.646945 3.363307 4.198168 11.761070 1.535929 14 C 3.029318 5.405033 6.924161 10.111802 2.552271 15 C 1.295592 4.928680 6.478731 8.865632 2.544698 16 C 5.504948 4.192083 4.362490 12.865850 2.575323 17 C 5.470281 3.664801 4.528363 12.151147 2.546785 18 C 1.378549 6.013152 7.780671 6.865787 4.402717 19 C 6.837847 5.089836 4.836095 14.165632 3.864744 20 C 6.809656 4.652791 4.986167 13.508518 3.841014 21 C 6.030337 2.199810 1.321419 12.254530 3.531827 22 C 2.312847 6.490457 7.962320 7.771450 4.785395 23 C 7.377148 5.258650 5.110346 14.434659 4.329455 24 C 2.455484 6.716025 8.641034 5.390403 5.502320 25 C 6.431203 1.322214 1.354708 11.759711 4.084250 26 C 3.734873 7.945956 9.785794 4.831994 6.806069 27 C 2.833241 6.435773 8.537392 4.834921 5.525478 28 C 4.871061 8.785997 10.706676 3.509047 7.895133 29 C 4.216240 7.442510 9.574793 3.511966 6.817219 30 C 5.065679 8.563231 10.612096 2.595417 7.902034 31 C 6.467326 9.690560 11.755294 1.159536 9.222270 32 H 3.326909 4.964697 5.975087 10.935296 2.142044 33 H 2.936190 2.715484 4.201361 9.316576 2.161849 34 H 3.957991 3.303872 3.918313 10.946944 2.197094 35 H 2.795695 5.325144 7.103149 9.321153 2.823298 36 H 4.062473 5.509112 6.830716 11.069848 2.769273 37 H 3.273209 6.411130 7.882502 10.185824 3.500098 38 H 3.756164 2.001381 4.092859 9.610914 1.934246 39 H 5.236977 3.572330 4.858656 11.445083 2.706874 40 H 7.574288 5.905818 5.351392 15.008555 4.727034 41 H 7.550140 5.245211 5.600212 13.917809 4.710084 42 H 6.351576 3.227485 2.150391 12.850370 3.920043 43 H 3.354874 7.336300 8.706476 7.738175 5.801575 44 H 7.157131 2.100975 2.148626 11.960729 4.924211 45 H 4.091573 8.405214 10.096588 5.634337 7.117409 46 H 2.458063 5.626348 7.795165 5.655193 4.718252 47 H 5.835742 9.765885 11.626219 3.488179 8.885238 48 H 4.848431 7.527533 9.715868 3.493030 7.128428 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908093 3.082929 0.000000 15 C 1.506901 2.890355 3.866468 2.493471 0.000000 16 C 3.174094 3.085124 1.393272 3.863936 4.489805 17 C 3.555955 3.645982 1.394717 3.616374 4.904878 18 C 3.670941 4.385962 5.882263 4.290342 2.217115 19 C 4.451208 4.387505 2.448527 4.884595 5.827839 20 C 4.733971 4.805462 2.437880 4.682183 6.159805 21 C 4.826387 2.529662 3.451442 6.031451 5.402822 22 C 3.915480 4.530438 6.172735 4.771730 2.436427 23 C 5.072797 5.079146 2.793636 5.204034 6.524031 24 C 4.935869 5.490889 7.009858 5.344590 3.583562 25 C 5.611927 3.472436 4.080320 6.529029 6.168011 26 C 6.158719 6.669450 8.315891 6.586323 4.723248 27 C 5.211496 5.672498 6.991390 5.420214 4.117479 28 C 7.349479 7.778515 9.410140 7.667377 5.971333 29 C 6.572349 6.939409 8.257701 6.687181 5.502444 30 C 7.529361 7.897895 9.386775 7.713445 6.299076 31 C 8.909713 9.220034 10.687373 9.026540 7.716496 32 H 1.094018 2.828860 2.627420 2.153141 2.111453 33 H 2.842766 1.091827 3.461257 4.173575 2.617422 34 H 2.742321 1.089221 2.867189 4.223690 3.050080 35 H 2.163913 4.176485 3.550918 1.090368 2.747200 36 H 2.171226 4.247198 2.714195 1.092635 3.446215 37 H 2.164487 4.705739 4.023714 1.092572 2.726977 38 H 3.221840 2.417879 2.722714 3.769858 3.749320 39 H 3.734432 3.886463 2.127910 3.601450 4.925723 40 H 5.168285 5.065816 3.424042 5.673232 6.472400 41 H 5.612468 5.716072 3.422343 5.377171 7.015075 42 H 4.980537 2.865937 3.743311 6.268896 5.552635 43 H 4.951116 5.401042 7.171644 5.816146 3.496374 44 H 6.468722 4.455440 4.879408 7.253231 7.020779 45 H 6.341746 6.891258 8.599829 6.866369 4.849571 46 H 4.559770 5.025191 6.126395 4.693545 3.710008 47 H 8.288353 8.705812 10.403389 8.627839 6.867911 48 H 7.036805 7.339249 8.491998 7.036299 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621698 6.789939 0.000000 19 C 1.383619 2.782380 7.983401 0.000000 20 C 2.754797 1.390326 8.128116 2.423525 0.000000 21 C 3.487648 4.161140 6.813708 4.212256 4.793809 22 C 6.644324 7.271886 1.367388 7.998533 8.540138 23 C 2.365483 2.384967 8.628551 1.386205 1.385151 24 C 7.888433 7.760674 1.475648 9.242661 9.133599 25 C 4.662714 4.193658 7.295997 5.277336 4.855281 26 C 9.112961 9.125322 2.510954 10.478910 10.492741 27 C 8.055416 7.514498 2.481610 9.363040 8.893289 28 C 10.298863 10.110871 3.780989 11.657809 11.491542 29 C 9.372046 8.678042 3.761301 10.661665 10.045525 30 C 10.417475 9.913662 4.270407 11.743425 11.291768 31 C 11.764023 11.131998 5.706262 13.075045 12.499801 32 H 2.754748 3.832058 4.311445 3.978493 4.800765 33 H 4.136267 4.474364 3.591183 5.461128 5.727017 34 H 2.925701 4.169663 4.659796 4.208710 5.169081 35 H 4.587788 3.832047 4.098152 5.611638 4.994731 36 H 3.412821 2.987135 5.353033 4.197475 3.843641 37 H 4.584005 4.616382 4.323855 5.549658 5.573306 38 H 4.000684 2.892908 4.896604 5.052327 4.206125 39 H 3.348493 1.083079 6.577566 3.865397 2.147660 40 H 2.151835 3.864704 8.638640 1.082374 3.408568 41 H 3.837791 2.163606 8.896298 3.398124 1.083080 42 H 3.383825 4.640824 7.060589 4.035291 5.154194 43 H 7.560160 8.308708 2.211073 8.903848 9.563800 44 H 5.548131 4.734369 8.026734 6.045139 5.287491 45 H 9.254180 9.528916 2.741254 10.620377 10.868863 46 H 7.274307 6.540499 2.666888 8.539909 7.911073 47 H 11.240574 11.147385 4.656993 12.607121 12.525791 48 H 9.695885 8.747325 4.628862 10.931735 10.082722 21 22 23 24 25 21 C 0.000000 22 C 6.862506 0.000000 23 C 4.793730 8.833716 0.000000 24 C 7.811198 2.540008 9.774898 0.000000 25 C 2.087925 7.700485 5.339118 7.992501 0.000000 26 C 8.931696 3.037011 11.082746 1.399785 9.188743 27 C 7.878866 3.763279 9.707784 1.399728 7.698448 28 C 9.957233 4.417220 12.178447 2.421144 10.001381 29 C 9.021465 4.947070 10.936427 2.420534 8.646724 30 C 9.999506 5.212816 12.114628 2.794989 9.757191 31 C 11.228830 6.624938 13.385367 4.230869 10.833832 32 H 4.830909 4.224760 4.834287 5.692923 5.969443 33 H 3.244507 3.825854 6.113913 4.578402 3.881781 34 H 2.647959 4.482031 5.158043 5.913717 4.134851 35 H 6.334682 4.872599 5.753792 4.900605 6.506147 36 H 6.022792 5.793857 4.352244 6.403389 6.492650 37 H 6.910369 4.664194 5.962962 5.391156 7.550669 38 H 3.711077 5.643519 5.102293 5.563321 3.195965 39 H 4.619229 7.250462 3.371471 7.377837 4.220346 40 H 4.692912 8.503476 2.160548 9.962317 5.997851 41 H 5.607001 9.411274 2.142773 9.805357 5.342050 42 H 1.080417 6.904665 4.870626 8.178544 3.147411 43 H 7.598926 1.079762 9.802723 2.944436 8.502130 44 H 3.131663 8.541830 5.902440 8.587412 1.080221 45 H 9.148738 2.750418 11.338875 2.161119 9.630550 46 H 7.193500 4.020112 8.789910 2.144556 6.896695 47 H 10.856465 5.083087 13.175904 3.404638 10.961741 48 H 9.290765 5.885382 11.076350 3.404059 8.677811 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138672 8.075137 7.516939 8.387213 33 H 5.718895 4.781734 6.787742 6.016465 6.916981 34 H 6.978602 6.316747 8.182743 7.624239 8.468835 35 H 6.199270 4.730670 7.145919 5.910393 7.024128 36 H 7.666262 6.397437 8.729718 7.633927 8.718050 37 H 6.498484 5.637172 7.608738 6.883593 7.779275 38 H 6.920277 5.145047 7.755586 6.216079 7.451806 39 H 8.770508 6.954146 9.648397 8.025138 9.319301 40 H 11.140770 10.190216 12.368418 11.516039 12.542566 41 H 11.187046 9.438264 12.113397 10.512149 11.808673 42 H 9.231433 8.412816 10.340165 9.614041 10.515583 43 H 2.935189 4.300482 4.264964 5.302325 5.289533 44 H 9.786388 8.143470 10.491214 8.971906 10.120375 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083693 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229789 3.324486 0.000000 34 H 9.832301 2.600310 1.779572 0.000000 35 H 8.272781 3.058828 4.255718 4.717499 0.000000 36 H 10.003939 2.497805 4.736525 4.539452 1.776682 37 H 9.097565 2.479718 4.891958 4.857303 1.774825 38 H 8.616312 4.034447 2.553446 3.474548 3.463072 39 H 10.468833 4.281075 4.507420 4.623648 3.497782 40 H 13.900835 4.514723 6.141010 4.682639 6.493103 41 H 12.953314 5.773585 6.576043 6.170931 5.545500 42 H 11.793780 4.750619 3.640964 2.545055 6.731797 43 H 6.630676 5.161703 4.657653 5.256110 5.931018 44 H 11.101090 6.907140 4.770759 5.186336 7.115260 45 H 4.585070 6.837372 5.980154 7.034226 6.638003 46 H 4.601958 5.569606 4.236618 5.782527 3.917375 47 H 2.672987 8.953391 7.704764 9.042243 8.149832 48 H 2.675109 8.045872 6.467077 8.129054 6.150900 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967274 4.805634 0.000000 39 H 3.106238 4.656181 2.418276 0.000000 40 H 5.015862 6.214005 6.027244 4.947688 0.000000 41 H 4.496410 6.265191 4.757427 2.498573 4.295687 42 H 6.249211 7.040909 4.525810 5.268899 4.283339 43 H 6.834156 5.632762 6.630873 8.308558 9.340967 44 H 7.179380 8.307594 3.721489 4.599629 6.795784 45 H 7.954349 6.668972 7.476455 9.284409 11.194601 46 H 5.593551 5.068678 4.187156 5.924860 9.419213 47 H 9.702696 8.500441 8.802338 10.710300 13.280707 48 H 7.897281 7.324873 6.270212 7.989272 11.843334 41 42 43 44 45 41 H 0.000000 42 H 6.057183 0.000000 43 H 10.454120 7.573260 0.000000 44 H 5.576976 4.162660 9.346201 0.000000 45 H 11.632308 9.326084 2.300783 10.309574 0.000000 46 H 8.412630 7.795626 4.762610 7.313117 4.292191 47 H 13.167638 11.193229 4.724824 11.460995 2.458078 48 H 10.446732 9.977207 6.318513 8.879854 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0771306605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0349471455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3137 2910. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000122 -0.000001658 -0.000001023 2 9 0.000000046 -0.000001089 -0.000000474 3 9 0.000000006 0.000000714 -0.000000380 4 8 -0.000000358 0.000000646 -0.000000035 5 7 -0.000000070 -0.000000258 0.000001394 6 7 -0.000000163 -0.000000063 -0.000000497 7 7 0.000000172 0.000000312 0.000001675 8 7 -0.000000097 -0.000000435 0.000002193 9 7 0.000000005 0.000000826 0.000000488 10 6 0.000000056 -0.000000028 -0.000000123 11 6 0.000000027 -0.000000088 -0.000000707 12 6 -0.000000006 -0.000000494 0.000000401 13 6 0.000000004 0.000000137 -0.000000023 14 6 0.000000029 0.000000375 -0.000001351 15 6 -0.000000063 -0.000000634 -0.000000752 16 6 -0.000000001 -0.000000215 -0.000000356 17 6 0.000000010 0.000001021 0.000000040 18 6 0.000000111 -0.000000762 -0.000000423 19 6 0.000000032 -0.000000170 -0.000000401 20 6 -0.000000055 0.000001172 -0.000000123 21 6 -0.000000009 -0.000000901 0.000001268 22 6 -0.000000074 -0.000000968 -0.000000574 23 6 -0.000000048 0.000000597 -0.000000230 24 6 0.000000099 -0.000000166 -0.000000186 25 6 0.000000041 0.000000197 0.000002048 26 6 0.000000160 -0.000000831 -0.000000533 27 6 0.000000016 0.000000742 0.000000009 28 6 -0.000000075 -0.000000180 -0.000000251 29 6 0.000000186 0.000000640 0.000000204 30 6 0.000000021 0.000000318 0.000000087 31 6 -0.000000243 0.000000671 0.000000434 32 1 0.000000053 -0.000000516 -0.000001057 33 1 -0.000000002 -0.000000663 0.000000672 34 1 0.000000004 -0.000001026 0.000000252 35 1 0.000000093 0.000000815 -0.000001039 36 1 0.000000025 0.000000839 -0.000001514 37 1 -0.000000152 0.000000218 -0.000001845 38 1 0.000000078 0.000000744 0.000000791 39 1 0.000000021 0.000001406 0.000000070 40 1 0.000000027 -0.000000594 -0.000000575 41 1 -0.000000057 0.000001707 -0.000000066 42 1 0.000000064 -0.000001199 0.000001219 43 1 0.000000048 -0.000001735 -0.000000710 44 1 -0.000000000 0.000000685 0.000002485 45 1 0.000000020 -0.000001248 -0.000000623 46 1 -0.000000046 0.000000608 -0.000000022 47 1 -0.000000033 -0.000000648 -0.000000264 48 1 -0.000000024 0.000001178 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002485 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000113 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 200 244 DE= 5.55D-11 DEPred=-6.95D-12 R=-7.98D+00 Trust test=-7.98D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00262 0.00371 0.00496 0.00498 0.00618 Eigenvalues --- 0.00739 0.01111 0.01249 0.01532 0.01765 Eigenvalues --- 0.01786 0.01848 0.01972 0.02012 0.02105 Eigenvalues --- 0.02150 0.02165 0.02178 0.02184 0.02198 Eigenvalues --- 0.02214 0.02232 0.02239 0.02256 0.02277 Eigenvalues --- 0.02285 0.02299 0.02367 0.02477 0.02497 Eigenvalues --- 0.02530 0.03050 0.03438 0.03897 0.04825 Eigenvalues --- 0.05064 0.05201 0.05404 0.05604 0.05686 Eigenvalues --- 0.05768 0.06152 0.06494 0.06998 0.08046 Eigenvalues --- 0.08287 0.08399 0.09244 0.09434 0.12327 Eigenvalues --- 0.13487 0.14277 0.15277 0.15679 0.15726 Eigenvalues --- 0.15908 0.15971 0.15987 0.15995 0.16005 Eigenvalues --- 0.16024 0.16038 0.16116 0.16523 0.16911 Eigenvalues --- 0.17619 0.19273 0.21213 0.21813 0.21934 Eigenvalues --- 0.22498 0.22801 0.22851 0.23548 0.23823 Eigenvalues --- 0.24246 0.24346 0.24552 0.24890 0.25288 Eigenvalues --- 0.25652 0.25898 0.26523 0.27037 0.27238 Eigenvalues --- 0.28338 0.29193 0.29877 0.31399 0.31439 Eigenvalues --- 0.32478 0.33153 0.34007 0.34087 0.34423 Eigenvalues --- 0.34567 0.34638 0.34832 0.34858 0.35289 Eigenvalues --- 0.35425 0.35494 0.35531 0.35642 0.35652 Eigenvalues --- 0.35756 0.35915 0.36122 0.36354 0.36755 Eigenvalues --- 0.37429 0.38989 0.41787 0.42533 0.42768 Eigenvalues --- 0.43033 0.44030 0.44242 0.45961 0.46312 Eigenvalues --- 0.46812 0.47172 0.47540 0.47860 0.48319 Eigenvalues --- 0.48910 0.49478 0.49789 0.50685 0.51678 Eigenvalues --- 0.52963 0.53596 0.55231 0.56351 0.61209 Eigenvalues --- 0.63778 0.66752 1.28111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.45141854D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62491290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 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0.02638 -0.00000 0.00000 -0.00000 -0.00000 0.02637 D103 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11710 D105 3.13141 0.00000 0.00000 0.00001 0.00001 3.13142 D106 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 -0.00000 -0.00000 3.12248 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00380 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000020 0.000004 NO Predicted change in Energy=-5.421220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719685 2.594771 2 9 0 -3.548509 -0.954875 1.778518 3 9 0 -6.994527 -0.945081 -1.383016 4 8 0 -0.814692 0.222603 -1.278013 5 7 0 -2.097964 2.014386 0.698596 6 7 0 1.549815 -1.063085 0.252816 7 7 0 -1.832682 2.723083 -0.422888 8 7 0 -3.638149 3.568440 0.633402 9 7 0 8.612161 1.019646 -1.665204 10 6 0 -1.509666 -0.228781 -0.144019 11 6 0 -0.881541 -1.592045 0.276928 12 6 0 -1.347348 0.810981 0.992408 13 6 0 -2.997373 -0.431837 -0.467394 14 6 0 -0.813222 -2.562892 -0.906244 15 6 0 0.483074 -1.423726 0.893567 16 6 0 -3.942581 -0.781221 0.494750 17 6 0 -3.470304 -0.266403 -1.769010 18 6 0 2.649743 -0.992344 1.080795 19 6 0 -5.287165 -0.959114 0.221168 20 6 0 -4.810814 -0.435666 -2.096712 21 6 0 -3.181678 2.524952 1.303415 22 6 0 2.404306 -1.311061 2.387673 23 6 0 -5.698473 -0.778912 -1.090289 24 6 0 3.943162 -0.575757 0.505414 25 6 0 -2.782858 3.642512 -0.414559 26 6 0 5.141582 -0.713942 1.215407 27 6 0 3.975171 -0.026270 -0.781551 28 6 0 6.343823 -0.303471 0.662331 29 6 0 5.172811 0.385591 -1.344656 30 6 0 6.363293 0.250363 -0.622617 31 6 0 7.607164 0.675794 -1.200155 32 1 0 -1.539506 -2.010875 1.044091 33 1 0 -0.290340 1.069778 1.080966 34 1 0 -1.705041 0.422712 1.945143 35 1 0 -0.146060 -2.170469 -1.674230 36 1 0 -1.805640 -2.709194 -1.339316 37 1 0 -0.434461 -3.531932 -0.572755 38 1 0 -0.993022 1.173799 -1.371684 39 1 0 -2.753561 -0.004754 -2.537698 40 1 0 -5.985370 -1.226455 1.003837 41 1 0 -5.166827 -0.304910 -3.111217 42 1 0 -3.589823 2.111621 2.214390 43 1 0 3.087506 -1.316009 3.223794 44 1 0 -2.853475 4.391714 -1.189535 45 1 0 5.144373 -1.157847 2.205031 46 1 0 3.046710 0.073279 -1.331499 47 1 0 7.268796 -0.414858 1.216629 48 1 0 5.191323 0.813032 -2.340807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740258 4.676584 0.000000 4 O 4.606246 4.266449 6.290062 0.000000 5 N 5.064245 3.476611 6.088340 2.960448 0.000000 6 N 2.560556 5.322817 8.700325 3.096340 4.793311 7 N 5.959186 4.617101 6.404835 2.831950 1.352905 8 N 7.145791 4.666873 5.975206 4.777033 2.188951 9 N 9.352723 12.792179 15.732403 9.468408 11.012894 10 C 3.850636 2.894865 5.668501 1.404521 2.467366 11 C 2.837049 3.126256 6.367305 2.390660 3.829338 12 C 3.656287 2.929390 6.373149 2.405145 1.448424 13 C 5.007409 2.370958 4.132677 2.418572 2.855254 14 C 3.925566 4.156376 6.407274 2.810195 5.017722 15 C 1.747183 4.154109 7.831121 3.018336 4.303531 16 C 5.225517 1.354072 3.587092 3.732832 3.355530 17 C 6.241874 3.614563 3.609674 2.744536 3.629654 18 C 2.536185 6.237511 9.954122 4.363758 5.632692 19 C 6.530948 2.334156 2.342795 4.862820 4.386416 20 C 7.387512 4.108576 2.353183 4.131898 4.601745 21 C 5.927763 3.531216 5.813420 4.191325 1.341984 22 C 1.717087 5.994493 10.133613 5.113837 5.846538 23 C 7.486022 3.589340 1.339051 4.988947 4.895538 24 C 3.984185 7.608525 11.105657 5.143458 6.575816 25 C 7.091296 5.150900 6.302545 4.039183 2.087819 26 C 4.712210 8.711649 12.413315 6.524681 7.753831 27 C 4.967135 8.001376 11.024530 4.821950 6.575567 28 C 6.085796 9.976393 13.509504 7.435457 8.754287 29 C 6.286281 9.360154 12.239946 5.990091 7.726061 30 C 6.763713 10.269462 13.432746 7.207897 8.743583 31 C 8.195603 11.661072 14.692517 8.434400 9.979308 32 H 2.780064 2.385501 6.064983 3.302415 4.078476 33 H 3.339743 3.898905 7.421388 2.560748 2.075089 34 H 3.322114 2.307354 6.397356 3.349851 2.059537 35 H 4.385148 4.997579 6.963324 2.516118 5.191651 36 H 4.794235 3.979461 5.480744 3.095347 5.152741 37 H 3.836551 4.676217 7.098084 3.839075 5.928340 38 H 5.209726 4.580997 6.364577 0.972290 2.492698 39 H 6.446267 4.490478 4.494808 2.323297 3.870443 40 H 6.937741 2.571416 2.606653 5.834597 5.070321 41 H 8.340402 5.191427 2.595570 4.751840 5.414030 42 H 5.801116 3.097594 5.820375 4.844235 2.129021 43 H 2.454607 6.801171 11.090883 6.153109 6.660124 44 H 8.040603 6.154545 6.757745 4.641761 3.128502 45 H 4.447790 8.705705 12.659868 7.039012 8.048841 46 H 4.889548 7.363845 10.092877 3.864658 5.861472 47 H 6.789964 10.845341 14.507987 8.483653 9.690499 48 H 7.106670 9.822372 12.349222 6.127834 7.988424 6 7 8 9 10 6 N 0.000000 7 N 5.121809 0.000000 8 N 6.964972 2.256122 0.000000 9 N 7.608765 10.655506 12.722030 0.000000 10 C 3.195929 2.982551 4.421958 10.311351 0.000000 11 C 2.488347 4.473784 5.861448 10.036094 1.558918 12 C 3.528835 2.427909 3.602809 10.310105 1.548845 13 C 4.646944 3.363333 4.198162 11.761073 1.535929 14 C 3.029320 5.405040 6.924157 10.111797 2.552272 15 C 1.295592 4.928671 6.478726 8.865632 2.544698 16 C 5.504942 4.192121 4.362506 12.865849 2.575323 17 C 5.470289 3.664815 4.528330 12.151158 2.546784 18 C 1.378549 6.013119 7.780649 6.865787 4.402713 19 C 6.837843 5.089876 4.836108 14.165633 3.864744 20 C 6.809664 4.652811 4.986134 13.508530 3.841014 21 C 6.030323 2.199810 1.321419 12.254521 3.531818 22 C 2.312847 6.490427 7.962303 7.771452 4.785391 23 C 7.377151 5.258682 5.110334 14.434666 4.329455 24 C 2.455485 6.715986 8.641008 5.390403 5.502316 25 C 6.431180 1.322215 1.354708 11.759676 4.084253 26 C 3.734873 7.945912 9.785766 4.831994 6.806065 27 C 2.833241 6.435739 8.537369 4.834921 5.525477 28 C 4.871061 8.785953 10.706647 3.509047 7.895129 29 C 4.216240 7.442477 9.574772 3.511966 6.817219 30 C 5.065679 8.563191 10.612071 2.595417 7.902032 31 C 6.467326 9.690523 11.755271 1.159536 9.222270 32 H 3.326909 4.964709 5.975092 10.935295 2.142044 33 H 2.936171 2.715477 4.201364 9.316570 2.161851 34 H 3.957985 3.303872 3.918313 10.946944 2.197092 35 H 2.795674 5.325167 7.103163 9.321124 2.823317 36 H 4.062467 5.509102 6.830695 11.069825 2.769256 37 H 3.273243 6.411139 7.882494 10.185857 3.500098 38 H 3.756151 2.001381 4.092844 9.610904 1.934247 39 H 5.236990 3.572329 4.858610 11.445098 2.706873 40 H 7.574281 5.905862 5.351419 15.008553 4.727035 41 H 7.550153 5.245224 5.600167 13.917827 4.710083 42 H 6.351567 3.227485 2.150390 12.850372 3.920029 43 H 3.354874 7.336267 8.706458 7.738178 5.801570 44 H 7.157106 2.100975 2.148626 11.960682 4.924216 45 H 4.091574 8.405170 10.096559 5.634336 7.117403 46 H 2.458063 5.626323 7.795148 5.655193 4.718253 47 H 5.835742 9.765838 11.626189 3.488179 8.885233 48 H 4.848431 7.527507 9.715852 3.493030 7.128429 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082937 0.000000 15 C 1.506900 2.890351 3.866468 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863938 4.489798 17 C 3.555964 3.645973 1.394717 3.616395 4.904886 18 C 3.670942 4.385947 5.882260 4.290346 2.217115 19 C 4.451206 4.387506 2.448527 4.884601 5.827834 20 C 4.733980 4.805454 2.437880 4.682205 6.159811 21 C 4.826383 2.529662 3.451425 6.031445 5.402818 22 C 3.915481 4.530424 6.172729 4.771735 2.436427 23 C 5.072800 5.079141 2.793636 5.204050 6.524032 24 C 4.935869 5.490874 7.009857 5.344592 3.583563 25 C 5.611929 3.472435 4.080334 6.529031 6.168003 26 C 6.158719 6.669433 8.315889 6.586327 4.723248 27 C 5.211495 5.672489 6.991391 5.420212 4.117480 28 C 7.349479 7.778500 9.410138 7.667379 5.971333 29 C 6.572348 6.939402 8.257705 6.687177 5.502445 30 C 7.529360 7.897885 9.386776 7.713444 6.299076 31 C 8.909712 9.220027 10.687375 9.026536 7.716496 32 H 1.094018 2.828864 2.627418 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173571 2.617412 34 H 2.742324 1.089220 2.867179 4.223692 3.050081 35 H 2.163913 4.176493 3.550955 1.090368 2.747183 36 H 2.171226 4.247187 2.714190 1.092635 3.446216 37 H 2.164487 4.705741 4.023706 1.092572 2.726995 38 H 3.221838 2.417874 2.722725 3.769856 3.749314 39 H 3.734443 3.886452 2.127910 3.601475 4.925735 40 H 5.168281 5.065819 3.424042 5.673234 6.472391 41 H 5.612478 5.716062 3.422344 5.377198 7.015085 42 H 4.980531 2.865937 3.743279 6.268886 5.552633 43 H 4.951116 5.401028 7.171638 5.816151 3.496374 44 H 6.468725 4.455439 4.879430 7.253235 7.020770 45 H 6.341747 6.891240 8.599824 6.866376 4.849571 46 H 4.559769 5.025186 6.126399 4.693539 3.710010 47 H 8.288353 8.705797 10.403386 8.627841 6.867911 48 H 7.036804 7.339247 8.492004 7.036291 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621688 6.789945 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487649 4.161101 6.813693 4.212250 4.793767 22 C 6.644310 7.271888 1.367388 7.998521 8.540139 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888426 7.760681 1.475649 9.242656 9.133607 25 C 4.662748 4.193653 7.295966 5.277373 4.855284 26 C 9.112952 9.125328 2.510954 10.478902 10.492748 27 C 8.055413 7.514508 2.481610 9.363040 8.893300 28 C 10.298856 10.110879 3.780990 11.657803 11.491550 29 C 9.372045 8.678052 3.761301 10.661667 10.045537 30 C 10.417471 9.913671 4.270408 11.743423 11.291778 31 C 11.764021 11.132008 5.706262 13.075045 12.499813 32 H 2.754740 3.832062 4.311445 3.978487 4.800769 33 H 4.136268 4.474361 3.591160 5.461128 5.727014 34 H 2.925694 4.169648 4.659788 4.208699 5.169065 35 H 4.587815 3.832107 4.098129 5.611673 4.994793 36 H 3.412827 2.987134 5.353032 4.197488 3.843650 37 H 4.583981 4.616389 4.323893 5.549635 5.573309 38 H 4.000696 2.892917 4.896587 5.052342 4.206135 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638629 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383805 4.640770 7.060582 4.035259 5.154133 43 H 7.560146 8.308708 2.211073 8.903834 9.563799 44 H 5.548173 4.734376 8.026698 6.045187 5.287508 45 H 9.254169 9.528921 2.741255 10.620367 10.868868 46 H 7.274307 6.540510 2.666889 8.539911 7.911085 47 H 11.240565 11.147391 4.656993 12.607114 12.525799 48 H 9.695887 8.747337 4.628863 10.931740 10.082737 21 22 23 24 25 21 C 0.000000 22 C 6.862495 0.000000 23 C 4.793704 8.833710 0.000000 24 C 7.811181 2.540009 9.774900 0.000000 25 C 2.087925 7.700458 5.339140 7.992464 0.000000 26 C 8.931677 3.037011 11.082746 1.399785 9.188701 27 C 7.878852 3.763281 9.707790 1.399729 7.698415 28 C 9.957215 4.417220 12.178449 2.421144 10.001338 29 C 9.021454 4.947072 10.936434 2.420535 8.646691 30 C 9.999491 5.212817 12.114633 2.794989 9.757153 31 C 11.228818 6.624939 13.385373 4.230869 10.833795 32 H 4.830912 4.224761 4.834286 5.692924 5.969453 33 H 3.244512 3.825832 6.113911 4.578381 3.881778 34 H 2.647959 4.482024 5.158028 5.913709 4.134851 35 H 6.334692 4.872577 5.753843 4.900581 6.506167 36 H 6.022773 5.793865 4.352258 6.403383 6.492633 37 H 6.910359 4.664225 5.962951 5.391196 7.550671 38 H 3.711062 5.643503 5.102306 5.563304 3.195957 39 H 4.619182 7.250469 3.371472 7.377850 4.220323 40 H 4.692920 8.503460 2.160548 9.962308 5.997897 41 H 5.606952 9.411279 2.142773 9.805369 5.342042 42 H 1.080417 6.904663 4.870573 8.178536 3.147410 43 H 7.598915 1.079762 9.802715 2.944437 8.502101 44 H 3.131663 8.541798 5.902477 8.587368 1.080221 45 H 9.148718 2.750418 11.338873 2.161119 9.630508 46 H 7.193490 4.020114 8.789917 2.144556 6.896670 47 H 10.856446 5.083088 13.175905 3.404638 10.961695 48 H 9.290757 5.885385 11.076360 3.404059 8.677784 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435881 32 H 6.807960 6.138671 8.075137 7.516938 8.387213 33 H 5.718873 4.781723 6.787723 6.016458 6.916969 34 H 6.978592 6.316744 8.182735 7.624238 8.468831 35 H 6.199245 4.730646 7.145893 5.910368 7.024101 36 H 7.666260 6.397418 8.729710 7.633905 8.718033 37 H 6.498526 5.637208 7.608780 6.883627 7.779312 38 H 6.920259 5.145033 7.755568 6.216068 7.451792 39 H 8.770520 6.954160 9.648410 8.025153 9.319316 40 H 11.140759 10.190213 12.368408 11.516037 12.542560 41 H 11.187058 9.438279 12.113411 10.512166 11.808688 42 H 9.231425 8.412810 10.340158 9.614038 10.515579 43 H 2.935189 4.300485 4.264965 5.302328 5.289535 44 H 9.786338 8.143429 10.491161 8.971864 10.120326 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229781 3.324485 0.000000 34 H 9.832299 2.600316 1.779572 0.000000 35 H 8.272753 3.058827 4.255716 4.717507 0.000000 36 H 10.003919 2.497819 4.736510 4.539452 1.776682 37 H 9.097599 2.479703 4.891962 4.857303 1.774825 38 H 8.616300 4.034446 2.553444 3.474543 3.463092 39 H 10.468848 4.281081 4.507416 4.623633 3.497850 40 H 13.900831 4.514714 6.141010 4.682631 6.493130 41 H 12.953330 5.773591 6.576039 6.170913 5.545569 42 H 11.793779 4.750618 3.640972 2.545056 6.731802 43 H 6.630679 5.161704 4.657632 5.256102 5.930994 44 H 11.101042 6.907152 4.770754 5.186336 7.115284 45 H 4.585070 6.837373 5.980128 7.034215 6.637978 46 H 4.601957 5.569605 4.236614 5.782528 3.917353 47 H 2.672987 8.953391 7.704744 9.042234 8.149805 48 H 2.675109 8.045871 6.467076 8.129056 6.150875 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805641 0.000000 39 H 3.106230 4.656201 2.418278 0.000000 40 H 5.015877 6.213973 6.027259 4.947688 0.000000 41 H 4.496419 6.265201 4.757436 2.498573 4.295687 42 H 6.249190 7.040893 4.525794 5.268843 4.283320 43 H 6.834166 5.632793 6.630858 8.308565 9.340948 44 H 7.179365 8.307600 3.721484 4.599615 6.795842 45 H 7.954355 6.669015 7.476435 9.284420 11.194586 46 H 5.593525 5.068707 4.187147 5.924876 9.419213 47 H 9.702692 8.500483 8.802320 10.710312 13.280696 48 H 7.897250 7.324901 6.270206 7.989288 11.843337 41 42 43 44 45 41 H 0.000000 42 H 6.057115 0.000000 43 H 10.454123 7.573260 0.000000 44 H 5.576982 4.162660 9.346167 0.000000 45 H 11.632318 9.326076 2.300781 10.309524 0.000000 46 H 8.412646 7.795623 4.762613 7.313086 4.292191 47 H 13.167651 11.193222 4.724825 11.460939 2.458077 48 H 10.446750 9.977208 6.318517 8.879818 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832803 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775128100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353292912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000034 -0.000001302 -0.000000777 2 9 0.000000012 -0.000000894 -0.000000316 3 9 0.000000037 0.000000741 -0.000000368 4 8 0.000000010 0.000000713 0.000000248 5 7 0.000000187 -0.000000543 0.000001108 6 7 0.000000202 -0.000000180 -0.000000660 7 7 -0.000000242 0.000000045 0.000001304 8 7 0.000000075 -0.000000436 0.000001932 9 7 -0.000000038 0.000000987 0.000000516 10 6 0.000000025 0.000000119 -0.000000160 11 6 -0.000000031 -0.000000229 -0.000000831 12 6 0.000000053 -0.000000641 0.000000583 13 6 -0.000000011 0.000000299 -0.000000121 14 6 0.000000018 0.000000477 -0.000001281 15 6 -0.000000077 -0.000000433 -0.000000709 16 6 0.000000000 -0.000000296 -0.000000396 17 6 -0.000000081 0.000000898 -0.000000105 18 6 0.000000075 -0.000000612 -0.000000441 19 6 -0.000000005 -0.000000099 -0.000000379 20 6 0.000000074 0.000001088 -0.000000102 21 6 -0.000000042 -0.000000362 0.000001655 22 6 0.000000039 -0.000001429 -0.000000792 23 6 -0.000000088 0.000000539 -0.000000367 24 6 -0.000000094 -0.000000310 -0.000000401 25 6 -0.000000046 0.000000303 0.000002238 26 6 -0.000000100 -0.000000730 -0.000000357 27 6 -0.000000042 0.000000360 0.000000080 28 6 0.000000107 -0.000000488 -0.000000085 29 6 -0.000000245 0.000000796 0.000000152 30 6 -0.000000066 0.000000291 0.000000157 31 6 0.000000232 0.000000671 0.000000237 32 1 -0.000000032 -0.000000552 -0.000001015 33 1 0.000000059 -0.000000563 0.000000630 34 1 0.000000019 -0.000001119 0.000000375 35 1 -0.000000023 0.000000939 -0.000001172 36 1 -0.000000025 0.000000704 -0.000001381 37 1 0.000000021 0.000000325 -0.000001868 38 1 0.000000002 0.000000757 0.000000684 39 1 -0.000000062 0.000001316 0.000000104 40 1 -0.000000002 -0.000000542 -0.000000515 41 1 -0.000000027 0.000001637 -0.000000040 42 1 0.000000054 -0.000001255 0.000001304 43 1 0.000000011 -0.000001775 -0.000000741 44 1 -0.000000047 0.000000551 0.000002500 45 1 0.000000035 -0.000001217 -0.000000684 46 1 -0.000000001 0.000000774 0.000000097 47 1 0.000000060 -0.000000671 -0.000000271 48 1 -0.000000015 0.000001345 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002500 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000120 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= -6.96D-11 DEPred=-5.42D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00262 0.00371 0.00496 0.00498 0.00618 Eigenvalues --- 0.00739 0.01111 0.01249 0.01532 0.01765 Eigenvalues --- 0.01786 0.01848 0.01972 0.02012 0.02105 Eigenvalues --- 0.02150 0.02165 0.02178 0.02184 0.02198 Eigenvalues --- 0.02214 0.02232 0.02239 0.02256 0.02277 Eigenvalues --- 0.02285 0.02299 0.02367 0.02477 0.02497 Eigenvalues --- 0.02530 0.03050 0.03438 0.03897 0.04825 Eigenvalues --- 0.05064 0.05201 0.05404 0.05604 0.05686 Eigenvalues --- 0.05768 0.06152 0.06494 0.06998 0.08046 Eigenvalues --- 0.08287 0.08399 0.09244 0.09434 0.12327 Eigenvalues --- 0.13487 0.14277 0.15277 0.15679 0.15726 Eigenvalues --- 0.15908 0.15971 0.15987 0.15995 0.16005 Eigenvalues --- 0.16024 0.16038 0.16116 0.16523 0.16911 Eigenvalues --- 0.17619 0.19273 0.21213 0.21813 0.21934 Eigenvalues --- 0.22498 0.22801 0.22851 0.23548 0.23823 Eigenvalues --- 0.24246 0.24346 0.24552 0.24890 0.25288 Eigenvalues --- 0.25652 0.25898 0.26523 0.27037 0.27238 Eigenvalues --- 0.28338 0.29193 0.29877 0.31399 0.31439 Eigenvalues --- 0.32478 0.33153 0.34007 0.34087 0.34423 Eigenvalues --- 0.34567 0.34638 0.34832 0.34858 0.35289 Eigenvalues --- 0.35425 0.35494 0.35531 0.35642 0.35652 Eigenvalues --- 0.35756 0.35915 0.36122 0.36354 0.36755 Eigenvalues --- 0.37429 0.38989 0.41787 0.42533 0.42768 Eigenvalues --- 0.43033 0.44030 0.44242 0.45961 0.46312 Eigenvalues --- 0.46812 0.47172 0.47540 0.47860 0.48319 Eigenvalues --- 0.48910 0.49478 0.49789 0.50685 0.51678 Eigenvalues --- 0.52963 0.53596 0.55231 0.56351 0.61209 Eigenvalues --- 0.63778 0.66752 1.28111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.41404414D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62491282D-03 Quartic linear search produced a step of -0.17402. Iteration 1 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 -0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 -0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 -0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 -0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 -0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07105 0.00000 -0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 -0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 -0.00000 -0.00000 2.14066 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 -0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 -0.00000 -0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.07776 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 -0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 -0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 0.00000 2.10231 A75 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 -0.00000 0.00000 0.00000 2.10042 A80 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 -0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 -0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82729 -0.00000 -0.00000 0.00000 -0.00000 -2.82729 D6 -0.74197 -0.00000 -0.00000 0.00000 -0.00000 -0.74197 D7 1.37386 0.00000 -0.00000 0.00000 -0.00000 1.37386 D8 3.03543 -0.00000 0.00000 -0.00000 -0.00000 3.03543 D9 0.01182 0.00000 -0.00000 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0.00000 0.00000 0.00001 -2.96693 D47 1.21022 0.00000 0.00000 0.00000 0.00001 1.21022 D48 -3.05757 0.00000 0.00000 0.00001 0.00001 -3.05756 D49 0.08103 0.00000 0.00000 0.00001 0.00001 0.08104 D50 1.16396 0.00000 0.00000 0.00001 0.00001 1.16396 D51 -1.98064 0.00000 0.00000 0.00001 0.00001 -1.98062 D52 -0.95432 0.00000 0.00000 0.00001 0.00001 -0.95431 D53 2.18427 0.00000 0.00000 0.00001 0.00001 2.18429 D54 1.11753 0.00000 -0.00001 0.00004 0.00003 1.11756 D55 -0.98368 0.00000 -0.00001 0.00004 0.00003 -0.98365 D56 -3.07385 0.00000 -0.00001 0.00004 0.00003 -3.07382 D57 -1.06752 -0.00000 -0.00001 0.00004 0.00003 -1.06749 D58 3.11446 -0.00000 -0.00001 0.00004 0.00003 3.11449 D59 1.02428 -0.00000 -0.00001 0.00004 0.00003 1.02431 D60 -3.12309 0.00000 -0.00001 0.00004 0.00003 -3.12306 D61 1.05889 0.00000 -0.00001 0.00004 0.00003 1.05892 D62 -1.03129 0.00000 -0.00001 0.00004 0.00003 -1.03126 D63 1.92797 0.00000 0.00000 0.00001 0.00001 1.92798 D64 -1.21767 0.00000 -0.00000 0.00001 0.00001 -1.21766 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0.00000 0.00001 -3.12964 D102 0.02637 0.00000 0.00000 0.00001 0.00001 0.02638 D103 0.01006 -0.00000 -0.00000 0.00000 0.00000 0.01007 D104 -3.11710 -0.00000 -0.00000 0.00000 0.00000 -3.11709 D105 3.13142 -0.00000 -0.00000 -0.00000 -0.00001 3.13141 D106 -0.00902 -0.00000 -0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 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 0.000042 0.000004 NO Predicted change in Energy=-5.205616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749450 -1.719716 2.594758 2 9 0 -3.548490 -0.954828 1.778536 3 9 0 -6.994544 -0.945069 -1.382960 4 8 0 -0.814702 0.222576 -1.278047 5 7 0 -2.097936 2.014387 0.698565 6 7 0 1.549811 -1.063096 0.252809 7 7 0 -1.832679 2.723066 -0.422936 8 7 0 -3.638115 3.568448 0.633386 9 7 0 8.612150 1.019717 -1.665151 10 6 0 -1.509663 -0.228792 -0.144038 11 6 0 -0.881545 -1.592057 0.276913 12 6 0 -1.347321 0.810981 0.992376 13 6 0 -2.997377 -0.431839 -0.467392 14 6 0 -0.813229 -2.562907 -0.906255 15 6 0 0.483069 -1.423743 0.893555 16 6 0 -3.942576 -0.781196 0.494769 17 6 0 -3.470320 -0.266428 -1.769006 18 6 0 2.649738 -0.992362 1.080791 19 6 0 -5.287165 -0.959083 0.221206 20 6 0 -4.810835 -0.435687 -2.096690 21 6 0 -3.181633 2.524968 1.303403 22 6 0 2.404299 -1.311092 2.387665 23 6 0 -5.698486 -0.778905 -1.090250 24 6 0 3.943155 -0.575762 0.505419 25 6 0 -2.782848 3.642500 -0.414597 26 6 0 5.141579 -0.713986 1.215399 27 6 0 3.975161 -0.026222 -0.781524 28 6 0 6.343819 -0.303495 0.662335 29 6 0 5.172799 0.385658 -1.344617 30 6 0 6.363285 0.250394 -0.622589 31 6 0 7.607154 0.675847 -1.200113 32 1 0 -1.539514 -2.010881 1.044076 33 1 0 -0.290309 1.069773 1.080911 34 1 0 -1.704998 0.422723 1.945122 35 1 0 -0.146040 -2.170504 -1.674227 36 1 0 -1.805642 -2.709181 -1.339348 37 1 0 -0.434503 -3.531958 -0.572756 38 1 0 -0.993028 1.173771 -1.371726 39 1 0 -2.753583 -0.004801 -2.537707 40 1 0 -5.985364 -1.226402 1.003888 41 1 0 -5.166858 -0.304950 -3.111194 42 1 0 -3.589757 2.111652 2.214394 43 1 0 3.087498 -1.316044 3.223787 44 1 0 -2.853481 4.391691 -1.189582 45 1 0 5.144371 -1.157934 2.205004 46 1 0 3.046698 0.073355 -1.331463 47 1 0 7.268794 -0.414911 1.216624 48 1 0 5.191309 0.813142 -2.340750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441122 0.000000 3 F 8.740238 4.676584 0.000000 4 O 4.606266 4.266448 6.290060 0.000000 5 N 5.064254 3.476591 6.088342 2.960451 0.000000 6 N 2.560557 5.322804 8.700326 3.096351 4.793292 7 N 5.959209 4.617076 6.404820 2.831950 1.352905 8 N 7.145795 4.666843 5.975208 4.777039 2.188951 9 N 9.352720 12.792146 15.732417 9.468412 11.012832 10 C 3.850643 2.894864 5.668501 1.404521 2.467366 11 C 2.837048 3.126264 6.367302 2.390661 3.829338 12 C 3.656297 2.929382 6.373152 2.405145 1.448424 13 C 5.007404 2.370958 4.132677 2.418572 2.855253 14 C 3.925560 4.156402 6.407286 2.810186 5.017722 15 C 1.747183 4.154100 7.831114 3.018349 4.303527 16 C 5.225503 1.354072 3.587092 3.732831 3.355520 17 C 6.241870 3.614563 3.609674 2.744535 3.629664 18 C 2.536185 6.237491 9.954119 4.363775 5.632675 19 C 6.530929 2.334157 2.342795 4.862818 4.386408 20 C 7.387501 4.108576 2.353183 4.131896 4.601754 21 C 5.927761 3.531192 5.813433 4.191331 1.341984 22 C 1.717087 5.994470 10.133600 5.113858 5.846536 23 C 7.486006 3.589341 1.339051 4.988946 4.895539 24 C 3.984184 7.608500 11.105658 5.143471 6.575785 25 C 7.091312 5.150871 6.302532 4.039187 2.087819 26 C 4.712209 8.711626 12.413314 6.524699 7.753818 27 C 4.967133 8.001346 11.024538 4.821952 6.575503 28 C 6.085795 9.976368 13.509507 7.435473 8.754262 29 C 6.286278 9.360122 12.239958 5.990092 7.725991 30 C 6.763711 10.269433 13.432754 7.207905 8.743532 31 C 8.195601 11.661040 14.692529 8.434405 9.979250 32 H 2.780062 2.385512 6.064966 3.302414 4.078479 33 H 3.339772 3.898902 7.421389 2.560745 2.075090 34 H 3.322106 2.307350 6.397366 3.349851 2.059538 35 H 4.385128 4.997611 6.963371 2.516128 5.191662 36 H 4.794239 3.979507 5.480757 3.095306 5.152729 37 H 3.836549 4.676226 7.098068 3.839077 5.928339 38 H 5.209750 4.580991 6.364575 0.972290 2.492702 39 H 6.446267 4.490477 4.494808 2.323296 3.870459 40 H 6.937718 2.571417 2.606653 5.834596 5.070309 41 H 8.340392 5.191427 2.595570 4.751839 5.414044 42 H 5.801101 3.097575 5.820402 4.844242 2.129021 43 H 2.454607 6.801145 11.090867 6.153131 6.660123 44 H 8.040624 6.154513 6.757723 4.641763 3.128502 45 H 4.447790 8.705686 12.659860 7.039034 8.048850 46 H 4.889545 7.363814 10.092888 3.864651 5.861388 47 H 6.789964 10.845317 14.507988 8.483671 9.690485 48 H 7.106667 9.822338 12.349239 6.127828 7.988336 6 7 8 9 10 6 N 0.000000 7 N 5.121805 0.000000 8 N 6.964956 2.256122 0.000000 9 N 7.608766 10.655466 12.721961 0.000000 10 C 3.195924 2.982547 4.421959 10.311337 0.000000 11 C 2.488347 4.473782 5.861447 10.036097 1.558918 12 C 3.528809 2.427910 3.602809 10.310048 1.548845 13 C 4.646944 3.363320 4.198161 11.761070 1.535929 14 C 3.029326 5.405033 6.924160 10.111820 2.552271 15 C 1.295593 4.928677 6.478720 8.865632 2.544699 16 C 5.504936 4.192100 4.362490 12.865834 2.575323 17 C 5.470295 3.664812 4.528345 12.151174 2.546784 18 C 1.378549 6.013123 7.780633 6.865787 4.402711 19 C 6.837840 5.089854 4.836093 14.165626 3.864744 20 C 6.809669 4.652805 4.986149 13.508551 3.841014 21 C 6.030299 2.199810 1.321419 12.254445 3.531821 22 C 2.312847 6.490446 7.962297 7.771448 4.785394 23 C 7.377152 5.258667 5.110335 14.434676 4.329455 24 C 2.455485 6.715978 8.640979 5.390403 5.502310 25 C 6.431174 1.322214 1.354708 11.759628 4.084251 26 C 3.734870 7.945925 9.785755 4.831994 6.806064 27 C 2.833244 6.435695 8.537306 4.834921 5.525461 28 C 4.871059 8.785954 10.706623 3.509047 7.895125 29 C 4.216243 7.442425 9.574699 3.511966 6.817202 30 C 5.065679 8.563164 10.612019 2.595418 7.902021 31 C 6.467327 9.690488 11.755209 1.159536 9.222257 32 H 3.326910 4.964708 5.975090 10.935297 2.142044 33 H 2.936140 2.715481 4.201364 9.316499 2.161850 34 H 3.957949 3.303872 3.918313 10.946872 2.197093 35 H 2.795663 5.325177 7.103185 9.321132 2.823331 36 H 4.062465 5.509070 6.830685 11.069835 2.769242 37 H 3.273276 6.411136 7.882492 10.185922 3.500097 38 H 3.756157 2.001382 4.092852 9.610894 1.934247 39 H 5.236999 3.572336 4.858635 11.445125 2.706872 40 H 7.574275 5.905838 5.351396 15.008539 4.727035 41 H 7.550161 5.245223 5.600191 13.917861 4.710083 42 H 6.351535 3.227485 2.150391 12.850282 3.920034 43 H 3.354874 7.336289 8.706452 7.738171 5.801574 44 H 7.157106 2.100975 2.148626 11.960647 4.924212 45 H 4.091568 8.405204 10.096571 5.634338 7.117407 46 H 2.458069 5.626251 7.795064 5.655194 4.718230 47 H 5.835739 9.765851 11.626176 3.488179 8.885232 48 H 4.848435 7.527432 9.715757 3.493030 7.128408 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082945 0.000000 15 C 1.506901 2.890344 3.866465 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863958 4.489792 17 C 3.555957 3.645979 1.394717 3.616392 4.904885 18 C 3.670941 4.385925 5.882257 4.290349 2.217115 19 C 4.451207 4.387505 2.448527 4.884621 5.827827 20 C 4.733973 4.805459 2.437880 4.682206 6.159808 21 C 4.826383 2.529662 3.451431 6.031451 5.402808 22 C 3.915480 4.530417 6.172725 4.771733 2.436427 23 C 5.072797 5.079144 2.793635 5.204061 6.524027 24 C 4.935869 5.490840 7.009854 5.344601 3.583562 25 C 5.611927 3.472436 4.080325 6.529028 6.168006 26 C 6.158716 6.669414 8.315888 6.586324 4.723246 27 C 5.211499 5.672428 6.991386 5.420240 4.117482 28 C 7.349478 7.778471 9.410137 7.667382 5.971332 29 C 6.572352 6.939337 8.257699 6.687207 5.502447 30 C 7.529362 7.897835 9.386773 7.713461 6.299076 31 C 8.909715 9.219973 10.687372 9.026557 7.716496 32 H 1.094018 2.828872 2.627408 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173564 2.617410 34 H 2.742322 1.089221 2.867184 4.223694 3.050060 35 H 2.163913 4.176494 3.550990 1.090368 2.747169 36 H 2.171226 4.247180 2.714189 1.092635 3.446217 37 H 2.164486 4.705741 4.023700 1.092572 2.727009 38 H 3.221839 2.417875 2.722723 3.769848 3.749326 39 H 3.734433 3.886458 2.127910 3.601460 4.925736 40 H 5.168284 5.065817 3.424042 5.673259 6.472383 41 H 5.612470 5.716069 3.422343 5.377193 7.015083 42 H 4.980532 2.865937 3.743293 6.268896 5.552616 43 H 4.951116 5.401023 7.171633 5.816149 3.496374 44 H 6.468723 4.455439 4.879417 7.253229 7.020776 45 H 6.341740 6.891238 8.599824 6.866358 4.849566 46 H 4.559776 5.025109 6.126391 4.693582 3.710013 47 H 8.288351 8.705776 10.403387 8.627838 6.867909 48 H 7.036811 7.339170 8.491997 7.036331 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621677 6.789950 0.000000 19 C 1.383619 2.782381 7.983384 0.000000 20 C 2.754797 1.390326 8.128125 2.423525 0.000000 21 C 3.487642 4.161121 6.813666 4.212248 4.793789 22 C 6.644296 7.271890 1.367388 7.998505 8.540136 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888414 7.760690 1.475648 9.242647 9.133615 25 C 4.662726 4.193657 7.295966 5.277350 4.855284 26 C 9.112941 9.125337 2.510953 10.478893 10.492756 27 C 8.055400 7.514519 2.481610 9.363032 8.893314 28 C 10.298844 10.110891 3.780989 11.657795 11.491562 29 C 9.372031 8.678066 3.761301 10.661660 10.045555 30 C 10.417458 9.913685 4.270407 11.743415 11.291795 31 C 11.764007 11.132024 5.706262 13.075038 12.499832 32 H 2.754736 3.832044 4.311445 3.978478 4.800749 33 H 4.136267 4.474363 3.591138 5.461128 5.727016 34 H 2.925697 4.169657 4.659748 4.208705 5.169075 35 H 4.587854 3.832144 4.098111 5.611718 4.994835 36 H 3.412857 2.987106 5.353032 4.197520 3.843634 37 H 4.583980 4.616372 4.323922 5.549630 5.573289 38 H 4.000692 2.892919 4.896602 5.052337 4.206136 39 H 3.348493 1.083080 6.577588 3.865397 2.147660 40 H 2.151835 3.864705 8.638615 1.082374 3.408568 41 H 3.837791 2.163606 8.896315 3.398124 1.083080 42 H 3.383809 4.640798 7.060542 4.035270 5.154165 43 H 7.560128 8.308709 2.211072 8.903814 9.563795 44 H 5.548147 4.734373 8.026707 6.045157 5.287500 45 H 9.254158 9.528926 2.741253 10.620355 10.868870 46 H 7.274292 6.540521 2.666888 8.539905 7.911101 47 H 11.240554 11.147403 4.656993 12.607105 12.525810 48 H 9.695872 8.747353 4.628862 10.931735 10.082759 21 22 23 24 25 21 C 0.000000 22 C 6.862479 0.000000 23 C 4.793715 8.833699 0.000000 24 C 7.811140 2.540007 9.774900 0.000000 25 C 2.087925 7.700470 5.339127 7.992452 0.000000 26 C 8.931652 3.037012 11.082745 1.399785 9.188710 27 C 7.878780 3.763277 9.707795 1.399728 7.698366 28 C 9.957178 4.417219 12.178451 2.421144 10.001335 29 C 9.021374 4.947068 10.936442 2.420534 8.646634 30 C 9.999429 5.212814 12.114639 2.794989 9.757119 31 C 11.228747 6.624936 13.385381 4.230869 10.833754 32 H 4.830914 4.224760 4.834270 5.692924 5.969450 33 H 3.244511 3.825838 6.113913 4.578340 3.881781 34 H 2.647959 4.481995 5.158037 5.913658 4.134851 35 H 6.334711 4.872554 5.753889 4.900569 6.506186 36 H 6.022774 5.793866 4.352269 6.403383 6.492608 37 H 6.910358 4.664240 5.962937 5.391238 7.550668 38 H 3.711070 5.643527 5.102304 5.563312 3.195963 39 H 4.619208 7.250478 3.371472 7.377866 4.220339 40 H 4.692909 8.503438 2.160548 9.962293 5.997868 41 H 5.606980 9.411279 2.142773 9.805384 5.342051 42 H 1.080417 6.904630 4.870598 8.178481 3.147410 43 H 7.598898 1.079762 9.802701 2.944434 8.502115 44 H 3.131663 8.541819 5.902456 8.587367 1.080221 45 H 9.148716 2.750421 11.338867 2.161119 9.630539 46 H 7.193401 4.020109 8.789924 2.144556 6.896597 47 H 10.856419 5.083088 13.175906 3.404638 10.961705 48 H 9.290660 5.885380 11.076371 3.404059 8.677702 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807958 6.138674 8.075136 7.516941 8.387214 33 H 5.718854 4.781642 6.787689 6.016374 6.916907 34 H 6.978554 6.316672 8.182688 7.624162 8.468767 35 H 6.199218 4.730662 7.145874 5.910386 7.024101 36 H 7.666252 6.397431 8.729707 7.633918 8.718039 37 H 6.498550 5.637278 7.608815 6.883700 7.779369 38 H 6.920278 5.145019 7.755581 6.216050 7.451789 39 H 8.770537 6.954180 9.648430 8.025176 9.319338 40 H 11.140743 10.190200 12.368393 11.516024 12.542546 41 H 11.187072 9.438302 12.113430 10.512195 11.808715 42 H 9.231384 8.412729 10.340104 9.613949 10.515502 43 H 2.935191 4.300477 4.264964 5.302319 5.289529 44 H 9.786360 8.143391 10.491172 8.971817 10.120305 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229713 3.324500 0.000000 34 H 9.832230 2.600327 1.779572 0.000000 35 H 8.272758 3.058827 4.255702 4.717507 0.000000 36 H 10.003926 2.497831 4.736495 4.539460 1.776682 37 H 9.097661 2.479692 4.891966 4.857301 1.774825 38 H 8.616293 4.034447 2.553440 3.474544 3.463102 39 H 10.468873 4.281062 4.507419 4.623641 3.497877 40 H 13.900817 4.514710 6.141010 4.682635 6.493176 41 H 12.953361 5.773568 6.576042 6.170924 5.545608 42 H 11.793694 4.750623 3.640969 2.545055 6.731822 43 H 6.630672 5.161703 4.657641 5.256074 5.930971 44 H 11.101013 6.907146 4.770758 5.186336 7.115302 45 H 4.585071 6.837367 5.980135 7.034193 6.637935 46 H 4.601958 5.569610 4.236509 5.782445 3.917393 47 H 2.672987 8.953389 7.704722 9.042194 8.149779 48 H 2.675109 8.045877 6.466974 8.128971 6.150910 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967205 4.805641 0.000000 39 H 3.106176 4.656178 2.418284 0.000000 40 H 5.015921 6.213972 6.027254 4.947688 0.000000 41 H 4.496391 6.265176 4.757438 2.498574 4.295687 42 H 6.249206 7.040892 4.525802 5.268873 4.283323 43 H 6.834168 5.632806 6.630883 8.308574 9.340921 44 H 7.179330 8.307595 3.721487 4.599627 6.795806 45 H 7.954338 6.669016 7.476464 9.284433 11.194568 46 H 5.593548 5.068794 4.187114 5.924895 9.419202 47 H 9.702683 8.500508 8.802339 10.710332 13.280680 48 H 7.897272 7.324988 6.270174 7.989314 11.843326 41 42 43 44 45 41 H 0.000000 42 H 6.057153 0.000000 43 H 10.454123 7.573223 0.000000 44 H 5.576983 4.162660 9.346192 0.000000 45 H 11.632325 9.326054 2.300792 10.309568 0.000000 46 H 8.412672 7.795530 4.762604 7.313020 4.292191 47 H 13.167670 11.193176 4.724826 11.460964 2.458079 48 H 10.446786 9.977103 6.318506 8.879744 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832808 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0786017674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0364182208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 0.000003 0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 -0.000001525 -0.000001100 2 9 0.000000005 -0.000000956 -0.000000500 3 9 -0.000000096 0.000000762 -0.000000388 4 8 0.000000241 0.000000703 0.000000286 5 7 -0.000000379 -0.000000396 0.000001109 6 7 -0.000000253 -0.000000244 -0.000000483 7 7 0.000000233 0.000000216 0.000001830 8 7 0.000000134 -0.000000317 0.000002200 9 7 -0.000000101 0.000000863 0.000000540 10 6 -0.000000096 0.000000195 0.000000060 11 6 0.000000013 -0.000000084 -0.000000789 12 6 0.000000114 -0.000000500 0.000000559 13 6 -0.000000130 0.000000210 -0.000000150 14 6 0.000000055 0.000000423 -0.000001289 15 6 0.000000053 -0.000000506 -0.000000687 16 6 0.000000019 -0.000000298 -0.000000395 17 6 0.000000129 0.000000899 0.000000074 18 6 0.000000039 -0.000000592 -0.000000580 19 6 0.000000083 -0.000000153 -0.000000404 20 6 -0.000000133 0.000001110 -0.000000162 21 6 0.000000242 -0.000000891 0.000001461 22 6 -0.000000026 -0.000001271 -0.000000497 23 6 0.000000039 0.000000528 -0.000000195 24 6 0.000000087 -0.000000335 -0.000000341 25 6 -0.000000223 0.000000098 0.000001879 26 6 0.000000149 -0.000000561 -0.000000396 27 6 0.000000028 0.000000402 -0.000000108 28 6 -0.000000066 -0.000000353 -0.000000371 29 6 0.000000219 0.000000738 0.000000317 30 6 0.000000015 0.000000349 0.000000075 31 6 -0.000000098 0.000000645 0.000000370 32 1 -0.000000034 -0.000000505 -0.000001041 33 1 -0.000000005 -0.000000611 0.000000665 34 1 0.000000023 -0.000001047 0.000000163 35 1 -0.000000125 0.000000949 -0.000001175 36 1 -0.000000024 0.000000617 -0.000001350 37 1 0.000000092 0.000000332 -0.000001905 38 1 -0.000000110 0.000000715 0.000000641 39 1 -0.000000041 0.000001441 0.000000098 40 1 0.000000030 -0.000000574 -0.000000567 41 1 -0.000000061 0.000001716 -0.000000080 42 1 -0.000000032 -0.000001229 0.000001153 43 1 0.000000060 -0.000001767 -0.000000667 44 1 -0.000000005 0.000000693 0.000002471 45 1 0.000000022 -0.000001203 -0.000000588 46 1 -0.000000072 0.000000735 0.000000051 47 1 -0.000000025 -0.000000663 -0.000000259 48 1 -0.000000048 0.000001241 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002471 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000067 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= 5.55D-11 DEPred=-5.21D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00262 0.00371 0.00496 0.00498 0.00618 Eigenvalues --- 0.00739 0.01111 0.01249 0.01532 0.01765 Eigenvalues --- 0.01786 0.01848 0.01972 0.02012 0.02105 Eigenvalues --- 0.02150 0.02165 0.02178 0.02184 0.02198 Eigenvalues --- 0.02214 0.02232 0.02239 0.02256 0.02277 Eigenvalues --- 0.02285 0.02299 0.02367 0.02477 0.02497 Eigenvalues --- 0.02530 0.03050 0.03438 0.03897 0.04825 Eigenvalues --- 0.05064 0.05201 0.05404 0.05604 0.05686 Eigenvalues --- 0.05768 0.06152 0.06494 0.06998 0.08046 Eigenvalues --- 0.08287 0.08399 0.09244 0.09434 0.12327 Eigenvalues --- 0.13487 0.14277 0.15277 0.15679 0.15726 Eigenvalues --- 0.15908 0.15971 0.15987 0.15995 0.16005 Eigenvalues --- 0.16024 0.16038 0.16116 0.16523 0.16911 Eigenvalues --- 0.17619 0.19273 0.21213 0.21813 0.21934 Eigenvalues --- 0.22498 0.22801 0.22851 0.23548 0.23823 Eigenvalues --- 0.24246 0.24346 0.24552 0.24890 0.25288 Eigenvalues --- 0.25652 0.25898 0.26523 0.27037 0.27238 Eigenvalues --- 0.28338 0.29193 0.29877 0.31399 0.31439 Eigenvalues --- 0.32478 0.33153 0.34007 0.34087 0.34423 Eigenvalues --- 0.34567 0.34638 0.34832 0.34858 0.35289 Eigenvalues --- 0.35425 0.35494 0.35531 0.35642 0.35652 Eigenvalues --- 0.35756 0.35915 0.36122 0.36354 0.36755 Eigenvalues --- 0.37429 0.38989 0.41787 0.42533 0.42768 Eigenvalues --- 0.43033 0.44030 0.44242 0.45961 0.46312 Eigenvalues --- 0.46812 0.47172 0.47540 0.47860 0.48319 Eigenvalues --- 0.48910 0.49478 0.49789 0.50685 0.51678 Eigenvalues --- 0.52963 0.53596 0.55231 0.56351 0.61209 Eigenvalues --- 0.63778 0.66752 1.28111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-7.27279041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62491281D-03 Quartic linear search produced a step of -0.80532. Iteration 1 RMS(Cart)= 0.00003805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 -0.00000 0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 -0.00000 2.04539 R36 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 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 0.000149 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.344244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719691 2.594770 2 9 0 -3.548516 -0.954835 1.778520 3 9 0 -6.994521 -0.945088 -1.383030 4 8 0 -0.814687 0.222603 -1.278014 5 7 0 -2.097964 2.014388 0.698595 6 7 0 1.549814 -1.063088 0.252815 7 7 0 -1.832705 2.723074 -0.422901 8 7 0 -3.638144 3.568449 0.633422 9 7 0 8.612156 1.019673 -1.665192 10 6 0 -1.509663 -0.228778 -0.144020 11 6 0 -0.881544 -1.592041 0.276932 12 6 0 -1.347343 0.810987 0.992404 13 6 0 -2.997370 -0.431833 -0.467398 14 6 0 -0.813233 -2.562897 -0.906233 15 6 0 0.483073 -1.423726 0.893567 16 6 0 -3.942582 -0.781202 0.494746 17 6 0 -3.470295 -0.266418 -1.769018 18 6 0 2.649745 -0.992355 1.080792 19 6 0 -5.287166 -0.959098 0.221161 20 6 0 -4.810803 -0.435686 -2.096724 21 6 0 -3.181662 2.524966 1.303434 22 6 0 2.404310 -1.311077 2.387669 23 6 0 -5.698468 -0.778916 -1.090300 24 6 0 3.943163 -0.575766 0.505411 25 6 0 -2.782875 3.642508 -0.414559 26 6 0 5.141585 -0.713964 1.215399 27 6 0 3.975169 -0.026261 -0.781546 28 6 0 6.343825 -0.303486 0.662325 29 6 0 5.172807 0.385609 -1.344648 30 6 0 6.363291 0.250369 -0.622614 31 6 0 7.607160 0.675810 -1.200148 32 1 0 -1.539510 -2.010862 1.044099 33 1 0 -0.290334 1.069785 1.080954 34 1 0 -1.705028 0.422719 1.945143 35 1 0 -0.146111 -2.170459 -1.674245 36 1 0 -1.805662 -2.709235 -1.339269 37 1 0 -0.434429 -3.531922 -0.572748 38 1 0 -0.993024 1.173797 -1.371693 39 1 0 -2.753548 -0.004782 -2.537707 40 1 0 -5.985374 -1.226426 1.003832 41 1 0 -5.166812 -0.304946 -3.111233 42 1 0 -3.589789 2.111643 2.214421 43 1 0 3.087511 -1.316030 3.223789 44 1 0 -2.853507 4.391702 -1.189541 45 1 0 5.144378 -1.157882 2.205017 46 1 0 3.046706 0.073300 -1.331488 47 1 0 7.268799 -0.414882 1.216619 48 1 0 5.191317 0.813067 -2.340791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441156 0.000000 3 F 8.740259 4.676584 0.000000 4 O 4.606248 4.266449 6.290061 0.000000 5 N 5.064252 3.476583 6.088344 2.960452 0.000000 6 N 2.560557 5.322825 8.700320 3.096338 4.793315 7 N 5.959201 4.617064 6.404811 2.831949 1.352904 8 N 7.145794 4.666838 5.975228 4.777047 2.188951 9 N 9.352721 12.792176 15.732395 9.468400 11.012884 10 C 3.850640 2.894865 5.668501 1.404521 2.467365 11 C 2.837047 3.126266 6.367300 2.390662 3.829336 12 C 3.656294 2.929380 6.373155 2.405144 1.448424 13 C 5.007413 2.370958 4.132677 2.418572 2.855253 14 C 3.925560 4.156384 6.407258 2.810202 5.017723 15 C 1.747183 4.154120 7.831118 3.018336 4.303533 16 C 5.225525 1.354072 3.587092 3.732832 3.355517 17 C 6.241873 3.614563 3.609674 2.744536 3.629667 18 C 2.536185 6.237521 9.954120 4.363758 5.632701 19 C 6.530954 2.334156 2.342795 4.862819 4.386407 20 C 7.387510 4.108576 2.353183 4.131897 4.601757 21 C 5.927763 3.531190 5.813454 4.191339 1.341984 22 C 1.717087 5.994507 10.133614 5.113839 5.846551 23 C 7.486025 3.589341 1.339051 4.988947 4.895541 24 C 3.984184 7.608531 11.105653 5.143456 6.575821 25 C 7.091306 5.150860 6.302533 4.039191 2.087819 26 C 4.712210 8.711658 12.413312 6.524680 7.753842 27 C 4.967134 8.001376 11.024523 4.821943 6.575561 28 C 6.085796 9.976400 13.509500 7.435454 8.754293 29 C 6.286279 9.360152 12.239938 5.990083 7.726051 30 C 6.763712 10.269464 13.432739 7.207891 8.743580 31 C 8.195602 11.661071 14.692509 8.434392 9.979301 32 H 2.780061 2.385513 6.064980 3.302415 4.078466 33 H 3.339759 3.898902 7.421391 2.560741 2.075090 34 H 3.322114 2.307351 6.397372 3.349850 2.059537 35 H 4.385171 4.997568 6.963265 2.516097 5.191633 36 H 4.794216 3.979456 5.480729 3.095394 5.152761 37 H 3.836527 4.676256 7.098103 3.839070 5.928340 38 H 5.209736 4.580988 6.364570 0.972290 2.492705 39 H 6.446263 4.490478 4.494808 2.323298 3.870464 40 H 6.937750 2.571416 2.606653 5.834596 5.070306 41 H 8.340398 5.191427 2.595570 4.751840 5.414048 42 H 5.801109 3.097580 5.820434 4.844251 2.129021 43 H 2.454607 6.801186 11.090886 6.153111 6.660138 44 H 8.040616 6.154501 6.757718 4.641767 3.128502 45 H 4.447791 8.705719 12.659867 7.039013 8.048859 46 H 4.889546 7.363842 10.092869 3.864648 5.861458 47 H 6.789965 10.845349 14.507984 8.483651 9.690508 48 H 7.106668 9.822366 12.349212 6.127824 7.988407 6 7 8 9 10 6 N 0.000000 7 N 5.121821 0.000000 8 N 6.964977 2.256122 0.000000 9 N 7.608765 10.655514 12.722018 0.000000 10 C 3.195928 2.982543 4.421965 10.311344 0.000000 11 C 2.488348 4.473779 5.861449 10.036096 1.558917 12 C 3.528834 2.427909 3.602809 10.310091 1.548845 13 C 4.646943 3.363312 4.198172 11.761066 1.535929 14 C 3.029325 5.405037 6.924165 10.111814 2.552272 15 C 1.295592 4.928678 6.478728 8.865632 2.544698 16 C 5.504944 4.192089 4.362496 12.865844 2.575323 17 C 5.470282 3.664805 4.528366 12.151149 2.546784 18 C 1.378549 6.013141 7.780657 6.865787 4.402714 19 C 6.837844 5.089844 4.836105 14.165627 3.864744 20 C 6.809657 4.652797 4.986173 13.508520 3.841014 21 C 6.030324 2.199810 1.321419 12.254501 3.531828 22 C 2.312847 6.490452 7.962312 7.771450 4.785395 23 C 7.377147 5.258658 5.110355 14.434659 4.329455 24 C 2.455485 6.716007 8.641013 5.390403 5.502315 25 C 6.431191 1.322215 1.354708 11.759680 4.084251 26 C 3.734873 7.945941 9.785776 4.831993 6.806066 27 C 2.833241 6.435749 8.537365 4.834921 5.525471 28 C 4.871061 8.785978 10.706653 3.509047 7.895128 29 C 4.216241 7.442483 9.574763 3.511966 6.817212 30 C 5.065679 8.563207 10.612068 2.595417 7.902028 31 C 6.467326 9.690534 11.755263 1.159536 9.222264 32 H 3.326910 4.964696 5.975084 10.935297 2.142042 33 H 2.936173 2.715483 4.201361 9.316552 2.161849 34 H 3.957978 3.303872 3.918312 10.946924 2.197093 35 H 2.795709 5.325142 7.103147 9.321172 2.823295 36 H 4.062481 5.509124 6.830726 11.069865 2.769279 37 H 3.273211 6.411131 7.882506 10.185830 3.500100 38 H 3.756156 2.001382 4.092860 9.610899 1.934247 39 H 5.236980 3.572333 4.858657 11.445087 2.706873 40 H 7.574284 5.905826 5.351403 15.008549 4.727035 41 H 7.550143 5.245217 5.600218 13.917815 4.710083 42 H 6.351562 3.227485 2.150391 12.850341 3.920043 43 H 3.354874 7.336296 8.706467 7.738174 5.801575 44 H 7.157120 2.100975 2.148626 11.960696 4.924212 45 H 4.091573 8.405204 10.096574 5.634336 7.117407 46 H 2.458064 5.626321 7.795137 5.655193 4.718244 47 H 5.835742 9.765867 11.626197 3.488178 8.885234 48 H 4.848432 7.527503 9.715835 3.493030 7.128420 11 12 13 14 15 11 C 0.000000 12 C 2.550179 0.000000 13 C 2.525240 2.529469 0.000000 14 C 1.532026 3.908092 3.082931 0.000000 15 C 1.506900 2.890352 3.866467 2.493472 0.000000 16 C 3.174092 3.085125 1.393272 3.863936 4.489802 17 C 3.555956 3.645982 1.394717 3.616378 4.904879 18 C 3.670942 4.385951 5.882261 4.290348 2.217115 19 C 4.451206 4.387507 2.448527 4.884594 5.827836 20 C 4.733971 4.805462 2.437880 4.682186 6.159805 21 C 4.826386 2.529662 3.451444 6.031453 5.402818 22 C 3.915480 4.530432 6.172733 4.771731 2.436427 23 C 5.072796 5.079147 2.793636 5.204035 6.524029 24 C 4.935870 5.490874 7.009856 5.344598 3.583562 25 C 5.611927 3.472436 4.080325 6.529033 6.168009 26 C 6.158719 6.669437 8.315889 6.586329 4.723248 27 C 5.211497 5.672478 6.991386 5.420227 4.117480 28 C 7.349480 7.778500 9.410137 7.667385 5.971333 29 C 6.572350 6.939388 8.257698 6.687194 5.502445 30 C 7.529362 7.897877 9.386771 7.713456 6.299076 31 C 8.909714 9.220015 10.687369 9.026552 7.716496 32 H 1.094018 2.828857 2.627416 2.153141 2.111452 33 H 2.842763 1.091827 3.461257 4.173573 2.617417 34 H 2.742319 1.089220 2.867187 4.223688 3.050074 35 H 2.163913 4.176482 3.550913 1.090368 2.747207 36 H 2.171226 4.247202 2.714202 1.092635 3.446216 37 H 2.164487 4.705738 4.023720 1.092572 2.726973 38 H 3.221840 2.417877 2.722719 3.769862 3.749319 39 H 3.734433 3.886461 2.127910 3.601456 4.925725 40 H 5.168283 5.065819 3.424042 5.673231 6.472395 41 H 5.612468 5.716072 3.422344 5.377175 7.015076 42 H 4.980535 2.865937 3.743311 6.268896 5.552629 43 H 4.951116 5.401038 7.171642 5.816147 3.496374 44 H 6.468723 4.455439 4.879414 7.253236 7.020777 45 H 6.341746 6.891249 8.599827 6.866372 4.849570 46 H 4.559772 5.025169 6.126391 4.693560 3.710009 47 H 8.288354 8.705799 10.403386 8.627845 6.867911 48 H 7.036807 7.339228 8.491995 7.036313 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621693 6.789940 0.000000 19 C 1.383619 2.782380 7.983397 0.000000 20 C 2.754797 1.390326 8.128116 2.423525 0.000000 21 C 3.487652 4.161141 6.813694 4.212263 4.793812 22 C 6.644318 7.271887 1.367388 7.998527 8.540137 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888428 7.760675 1.475648 9.242657 9.133600 25 C 4.662720 4.193663 7.295985 5.277346 4.855290 26 C 9.112956 9.125323 2.510954 10.478905 10.492742 27 C 8.055410 7.514499 2.481610 9.363036 8.893291 28 C 10.298858 10.110873 3.780989 11.657804 11.491543 29 C 9.372040 8.678043 3.761301 10.661661 10.045527 30 C 10.417469 9.913663 4.270407 11.743420 11.291770 31 C 11.764017 11.131999 5.706262 13.075040 12.499804 32 H 2.754743 3.832055 4.311445 3.978487 4.800762 33 H 4.136268 4.474364 3.591168 5.461130 5.727017 34 H 2.925701 4.169661 4.659783 4.208710 5.169080 35 H 4.587784 3.832043 4.098166 5.611632 4.994726 36 H 3.412822 2.987146 5.353039 4.197475 3.843649 37 H 4.584010 4.616390 4.323855 5.549664 5.573315 38 H 4.000688 2.892914 4.896597 5.052333 4.206131 39 H 3.348493 1.083079 6.577569 3.865397 2.147660 40 H 2.151835 3.864704 8.638634 1.082374 3.408568 41 H 3.837791 2.163606 8.896300 3.398124 1.083080 42 H 3.383828 4.640823 7.060574 4.035296 5.154195 43 H 7.560154 8.308708 2.211072 8.903841 9.563798 44 H 5.548139 4.734375 8.026722 6.045149 5.287501 45 H 9.254175 9.528917 2.741254 10.620372 10.868863 46 H 7.274301 6.540500 2.666888 8.539905 7.911075 47 H 11.240568 11.147386 4.656993 12.607116 12.525792 48 H 9.695879 8.747326 4.628862 10.931732 10.082726 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793736 8.833712 0.000000 24 C 7.811178 2.540008 9.774897 0.000000 25 C 2.087925 7.700479 5.339128 7.992482 0.000000 26 C 8.931678 3.037011 11.082744 1.399785 9.188726 27 C 7.878840 3.763279 9.707784 1.399728 7.698422 28 C 9.957212 4.417220 12.178446 2.421144 10.001360 29 C 9.021438 4.947070 10.936426 2.420534 8.646695 30 C 9.999479 5.212816 12.114627 2.794989 9.757164 31 C 11.228801 6.624938 13.385366 4.230869 10.833803 32 H 4.830906 4.224759 4.834282 5.692924 5.969441 33 H 3.244507 3.825848 6.113915 4.578382 3.881781 34 H 2.647958 4.482023 5.158043 5.913700 4.134851 35 H 6.334679 4.872610 5.753786 4.900623 6.506145 36 H 6.022800 5.793857 4.352247 6.403399 6.492663 37 H 6.910372 4.664188 5.962970 5.391159 7.550673 38 H 3.711077 5.643517 5.102300 5.563311 3.195967 39 H 4.619228 7.250465 3.371472 7.377841 4.220349 40 H 4.692920 8.503468 2.160548 9.962310 5.997862 41 H 5.607004 9.411275 2.142773 9.805360 5.342058 42 H 1.080417 6.904654 4.870630 8.178523 3.147410 43 H 7.598917 1.079762 9.802718 2.944436 8.502124 44 H 3.131663 8.541824 5.902452 8.587394 1.080221 45 H 9.148725 2.750419 11.338873 2.161119 9.630538 46 H 7.193473 4.020112 8.789909 2.144556 6.896667 47 H 10.856444 5.083088 13.175903 3.404638 10.961720 48 H 9.290734 5.885382 11.076351 3.404059 8.677779 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807960 6.138672 8.075138 7.516939 8.387214 33 H 5.718880 4.781708 6.787723 6.016440 6.916958 34 H 6.978588 6.316727 8.182727 7.624219 8.468816 35 H 6.199286 4.730692 7.145937 5.910415 7.024148 36 H 7.666269 6.397454 8.729728 7.633945 8.718064 37 H 6.498483 5.637181 7.608740 6.883601 7.779281 38 H 6.920269 5.145032 7.755576 6.216064 7.451793 39 H 8.770512 6.954150 9.648400 8.025142 9.319305 40 H 11.140764 10.190210 12.368411 11.516033 12.542559 41 H 11.187050 9.438268 12.113401 10.512155 11.808678 42 H 9.231414 8.412790 10.340142 9.614013 10.515556 43 H 2.935189 4.300482 4.264964 5.302325 5.289533 44 H 9.786372 8.143443 10.491192 8.971876 10.120347 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229766 3.324483 0.000000 34 H 9.832281 2.600306 1.779572 0.000000 35 H 8.272800 3.058828 4.255715 4.717496 0.000000 36 H 10.003955 2.497801 4.736528 4.539452 1.776682 37 H 9.097571 2.479722 4.891953 4.857301 1.774825 38 H 8.616298 4.034445 2.553442 3.474546 3.463069 39 H 10.468837 4.281073 4.507419 4.623646 3.497779 40 H 13.900828 4.514718 6.141011 4.682640 6.493096 41 H 12.953319 5.773582 6.576043 6.170930 5.545495 42 H 11.793751 4.750615 3.640964 2.545054 6.731793 43 H 6.630676 5.161701 4.657649 5.256102 5.931029 44 H 11.101060 6.907139 4.770758 5.186336 7.115258 45 H 4.585070 6.837372 5.980143 7.034216 6.638016 46 H 4.601957 5.569606 4.236590 5.782506 3.917399 47 H 2.672986 8.953392 7.704748 9.042228 8.149849 48 H 2.675109 8.045873 6.467050 8.129032 6.150922 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967287 4.805635 0.000000 39 H 3.106253 4.656189 2.418281 0.000000 40 H 5.015859 6.214009 6.027250 4.947688 0.000000 41 H 4.496420 6.265200 4.757434 2.498573 4.295687 42 H 6.249215 7.040911 4.525810 5.268897 4.283346 43 H 6.834154 5.632755 6.630872 8.308561 9.340958 44 H 7.179395 8.307599 3.721491 4.599633 6.795796 45 H 7.954352 6.668967 7.476449 9.284412 11.194594 46 H 5.593571 5.068689 4.187139 5.924864 9.419208 47 H 9.702704 8.500441 8.802329 10.710303 13.280700 48 H 7.897301 7.324883 6.270196 7.989276 11.843330 41 42 43 44 45 41 H 0.000000 42 H 6.057184 0.000000 43 H 10.454120 7.573249 0.000000 44 H 5.576986 4.162660 9.346196 0.000000 45 H 11.632310 9.326069 2.300784 10.309563 0.000000 46 H 8.412635 7.795600 4.762609 7.313089 4.292191 47 H 13.167642 11.193207 4.724825 11.460975 2.458078 48 H 10.446739 9.977178 6.318513 8.879820 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832796 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0773616015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0351780937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000000 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3339 2935. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000025 -0.000001580 -0.000000878 2 9 0.000000043 -0.000001086 -0.000000501 3 9 -0.000000090 0.000000746 -0.000000367 4 8 0.000000041 0.000000587 0.000000156 5 7 -0.000000094 -0.000000232 0.000001284 6 7 -0.000000191 -0.000000200 -0.000000356 7 7 0.000000157 0.000000357 0.000001556 8 7 0.000000056 -0.000000502 0.000002173 9 7 -0.000000125 0.000000841 0.000000579 10 6 -0.000000149 0.000000028 -0.000000009 11 6 0.000000093 -0.000000212 -0.000000816 12 6 0.000000056 -0.000000547 0.000000409 13 6 -0.000000045 0.000000258 -0.000000055 14 6 0.000000010 0.000000550 -0.000001342 15 6 0.000000315 -0.000000374 -0.000000906 16 6 -0.000000026 -0.000000242 -0.000000224 17 6 0.000000024 0.000000903 -0.000000063 18 6 -0.000000150 -0.000000613 -0.000000795 19 6 -0.000000013 -0.000000140 -0.000000444 20 6 -0.000000149 0.000001132 -0.000000134 21 6 -0.000000079 -0.000000853 0.000001408 22 6 0.000000052 -0.000001144 -0.000000613 23 6 0.000000118 0.000000620 -0.000000261 24 6 0.000000087 -0.000000273 -0.000000232 25 6 -0.000000035 0.000000167 0.000001998 26 6 0.000000004 -0.000000719 -0.000000478 27 6 -0.000000059 0.000000501 0.000000034 28 6 -0.000000109 -0.000000379 -0.000000027 29 6 -0.000000095 0.000000715 0.000000152 30 6 -0.000000128 0.000000331 0.000000151 31 6 0.000000317 0.000000801 0.000000134 32 1 0.000000069 -0.000000748 -0.000000964 33 1 0.000000017 -0.000000591 0.000000682 34 1 0.000000023 -0.000001087 0.000000271 35 1 0.000000154 0.000000770 -0.000000994 36 1 0.000000023 0.000000894 -0.000001541 37 1 -0.000000212 0.000000256 -0.000001843 38 1 -0.000000094 0.000000754 0.000000727 39 1 -0.000000017 0.000001398 0.000000073 40 1 0.000000032 -0.000000562 -0.000000546 41 1 -0.000000034 0.000001708 -0.000000037 42 1 0.000000043 -0.000001175 0.000001217 43 1 0.000000098 -0.000001743 -0.000000618 44 1 -0.000000004 0.000000672 0.000002481 45 1 0.000000041 -0.000001249 -0.000000624 46 1 0.000000011 0.000000660 0.000000030 47 1 0.000000055 -0.000000659 -0.000000235 48 1 -0.000000017 0.000001259 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000000706 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 0.000000078 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= 1.68D-11 DEPred=-1.34D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00262 0.00371 0.00496 0.00498 0.00618 Eigenvalues --- 0.00739 0.01111 0.01249 0.01532 0.01765 Eigenvalues --- 0.01786 0.01848 0.01972 0.02012 0.02105 Eigenvalues --- 0.02150 0.02165 0.02178 0.02184 0.02198 Eigenvalues --- 0.02214 0.02232 0.02239 0.02256 0.02277 Eigenvalues --- 0.02285 0.02299 0.02367 0.02477 0.02497 Eigenvalues --- 0.02530 0.03050 0.03438 0.03897 0.04825 Eigenvalues --- 0.05064 0.05201 0.05404 0.05604 0.05686 Eigenvalues --- 0.05768 0.06152 0.06494 0.06998 0.08046 Eigenvalues --- 0.08287 0.08399 0.09244 0.09434 0.12327 Eigenvalues --- 0.13487 0.14277 0.15277 0.15679 0.15726 Eigenvalues --- 0.15908 0.15971 0.15987 0.15995 0.16005 Eigenvalues --- 0.16024 0.16038 0.16116 0.16523 0.16911 Eigenvalues --- 0.17619 0.19273 0.21213 0.21813 0.21934 Eigenvalues --- 0.22498 0.22801 0.22851 0.23548 0.23823 Eigenvalues --- 0.24246 0.24346 0.24552 0.24890 0.25288 Eigenvalues --- 0.25652 0.25898 0.26523 0.27037 0.27238 Eigenvalues --- 0.28338 0.29193 0.29877 0.31399 0.31439 Eigenvalues --- 0.32478 0.33153 0.34007 0.34087 0.34423 Eigenvalues --- 0.34567 0.34638 0.34832 0.34858 0.35289 Eigenvalues --- 0.35425 0.35494 0.35531 0.35642 0.35652 Eigenvalues --- 0.35756 0.35915 0.36122 0.36354 0.36755 Eigenvalues --- 0.37429 0.38989 0.41787 0.42533 0.42768 Eigenvalues --- 0.43033 0.44030 0.44242 0.45961 0.46312 Eigenvalues --- 0.46812 0.47172 0.47540 0.47860 0.48319 Eigenvalues --- 0.48910 0.49478 0.49789 0.50685 0.51678 Eigenvalues --- 0.52963 0.53596 0.55231 0.56351 0.61209 Eigenvalues --- 0.63778 0.66752 1.28111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.25806019D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62491290D-03 Quartic linear search produced a step of -0.56474. 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 3.30170 0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 0.00000 -0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R32 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 0.00000 -0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.87699 -0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 -0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 -0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A11 1.93026 0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 -0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 -0.00000 0.00000 0.00000 2.10511 A29 2.03105 0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 -0.00000 0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 -0.00000 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0.00000 0.00000 3.13932 D101 -3.12965 0.00000 0.00000 -0.00000 -0.00000 -3.12965 D102 0.02638 0.00000 0.00000 -0.00000 0.00000 0.02638 D103 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 -0.00000 0.00000 -3.11710 D105 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D106 -0.00902 -0.00000 -0.00000 0.00000 -0.00000 -0.00902 D107 -0.00834 0.00000 -0.00000 0.00000 -0.00000 -0.00834 D108 3.13441 -0.00000 -0.00000 0.00000 -0.00000 3.13441 D109 -0.00489 -0.00000 -0.00000 0.00000 -0.00000 -0.00489 D110 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D111 3.12248 -0.00000 -0.00000 0.00000 -0.00000 3.12248 D112 -0.01228 0.00000 -0.00000 0.00000 -0.00000 -0.01228 D113 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 0.00000 -0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.181855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719701 2.594766 2 9 0 -3.548504 -0.954849 1.778525 3 9 0 -6.994533 -0.945068 -1.382998 4 8 0 -0.814691 0.222590 -1.278024 5 7 0 -2.097952 2.014385 0.698584 6 7 0 1.549813 -1.063093 0.252813 7 7 0 -1.832685 2.723072 -0.422909 8 7 0 -3.638135 3.568442 0.633398 9 7 0 8.612153 1.019686 -1.665181 10 6 0 -1.509663 -0.228786 -0.144026 11 6 0 -0.881543 -1.592051 0.276925 12 6 0 -1.347336 0.810981 0.992396 13 6 0 -2.997373 -0.431837 -0.467394 14 6 0 -0.813228 -2.562901 -0.906243 15 6 0 0.483072 -1.423735 0.893564 16 6 0 -3.942579 -0.781207 0.494756 17 6 0 -3.470306 -0.266414 -1.769010 18 6 0 2.649742 -0.992355 1.080792 19 6 0 -5.287165 -0.959095 0.221180 20 6 0 -4.810818 -0.435674 -2.096706 21 6 0 -3.181657 2.524959 1.303413 22 6 0 2.404305 -1.311079 2.387669 23 6 0 -5.698476 -0.778904 -1.090277 24 6 0 3.943159 -0.575762 0.505415 25 6 0 -2.782858 3.642503 -0.414575 26 6 0 5.141581 -0.713962 1.215402 27 6 0 3.975165 -0.026252 -0.781541 28 6 0 6.343821 -0.303480 0.662331 29 6 0 5.172804 0.385620 -1.344641 30 6 0 6.363288 0.250379 -0.622606 31 6 0 7.607157 0.675823 -1.200138 32 1 0 -1.539510 -2.010875 1.044089 33 1 0 -0.290326 1.069776 1.080944 34 1 0 -1.705021 0.422717 1.945136 35 1 0 -0.146066 -2.170483 -1.674231 36 1 0 -1.805647 -2.709202 -1.339314 37 1 0 -0.434469 -3.531942 -0.572751 38 1 0 -0.993023 1.173785 -1.371702 39 1 0 -2.753564 -0.004776 -2.537703 40 1 0 -5.985369 -1.226424 1.003854 41 1 0 -5.166834 -0.304926 -3.111211 42 1 0 -3.589791 2.111635 2.214396 43 1 0 3.087505 -1.316029 3.223791 44 1 0 -2.853485 4.391699 -1.189557 45 1 0 5.144374 -1.157885 2.205018 46 1 0 3.046703 0.073308 -1.331484 47 1 0 7.268795 -0.414877 1.216625 48 1 0 5.191314 0.813080 -2.340783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441138 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606252 4.266449 6.290062 0.000000 5 N 5.064251 3.476596 6.088336 2.960450 0.000000 6 N 2.560557 5.322813 8.700324 3.096340 4.793304 7 N 5.959199 4.617082 6.404818 2.831950 1.352905 8 N 7.145794 4.666852 5.975201 4.777038 2.188951 9 N 9.352721 12.792165 15.732403 9.468403 11.012864 10 C 3.850640 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367305 2.390661 3.829337 12 C 3.656293 2.929385 6.373150 2.405145 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855252 14 C 3.925562 4.156386 6.407278 2.810193 5.017722 15 C 1.747183 4.154108 7.831119 3.018339 4.303530 16 C 5.225515 1.354072 3.587092 3.732832 3.355522 17 C 6.241873 3.614563 3.609674 2.744537 3.629658 18 C 2.536185 6.237506 9.954121 4.363760 5.632687 19 C 6.530944 2.334156 2.342795 4.862820 4.386408 20 C 7.387509 4.108576 2.353183 4.131898 4.601747 21 C 5.927764 3.531200 5.813425 4.191330 1.341984 22 C 1.717087 5.994488 10.133610 5.113842 5.846541 23 C 7.486019 3.589340 1.339051 4.988948 4.895535 24 C 3.984184 7.608517 11.105656 5.143458 6.575804 25 C 7.091305 5.150879 6.302528 4.039186 2.087819 26 C 4.712210 8.711642 12.413314 6.524683 7.753827 27 C 4.967134 8.001364 11.024529 4.821944 6.575540 28 C 6.085795 9.976385 13.509503 7.435457 8.754276 29 C 6.286280 9.360140 12.239946 5.990085 7.726030 30 C 6.763713 10.269451 13.432745 7.207894 8.743560 31 C 8.195602 11.661059 14.692517 8.434395 9.979281 32 H 2.780063 2.385507 6.064979 3.302414 4.078474 33 H 3.339759 3.898904 7.421388 2.560745 2.075090 34 H 3.322113 2.307352 6.397362 3.349850 2.059537 35 H 4.385146 4.997587 6.963329 2.516116 5.191650 36 H 4.794231 3.979475 5.480749 3.095344 5.152741 37 H 3.836543 4.676229 7.098087 3.839074 5.928339 38 H 5.209738 4.580993 6.364572 0.972290 2.492701 39 H 6.446267 4.490478 4.494808 2.323298 3.870451 40 H 6.937737 2.571416 2.606653 5.834597 5.070310 41 H 8.340399 5.191427 2.595570 4.751841 5.414035 42 H 5.801110 3.097582 5.820390 4.844241 2.129021 43 H 2.454607 6.801166 11.090879 6.153115 6.660127 44 H 8.040615 6.154521 6.757720 4.641764 3.128502 45 H 4.447791 8.705702 12.659866 7.039017 8.048846 46 H 4.889547 7.363832 10.092877 3.864649 5.861436 47 H 6.789965 10.845333 14.507986 8.483654 9.690492 48 H 7.106668 9.822356 12.349222 6.127825 7.988385 6 7 8 9 10 6 N 0.000000 7 N 5.121810 0.000000 8 N 6.964967 2.256122 0.000000 9 N 7.608766 10.655487 12.721996 0.000000 10 C 3.195926 2.982547 4.421959 10.311341 0.000000 11 C 2.488347 4.473782 5.861446 10.036096 1.558918 12 C 3.528825 2.427909 3.602809 10.310077 1.548845 13 C 4.646943 3.363321 4.198161 11.761067 1.535929 14 C 3.029323 5.405036 6.924158 10.111811 2.552272 15 C 1.295592 4.928675 6.478724 8.865632 2.544698 16 C 5.504940 4.192104 4.362494 12.865840 2.575323 17 C 5.470289 3.664808 4.528338 12.151158 2.546785 18 C 1.378549 6.013125 7.780644 6.865787 4.402711 19 C 6.837842 5.089857 4.836095 14.165627 3.864744 20 C 6.809664 4.652800 4.986140 13.508532 3.841014 21 C 6.030314 2.199810 1.321419 12.254483 3.531820 22 C 2.312847 6.490440 7.962303 7.771450 4.785392 23 C 7.377151 5.258665 5.110331 14.434665 4.329455 24 C 2.455485 6.715986 8.640997 5.390403 5.502312 25 C 6.431180 1.322215 1.354708 11.759654 4.084251 26 C 3.734872 7.945921 9.785762 4.831994 6.806063 27 C 2.833242 6.435723 8.537343 4.834921 5.525467 28 C 4.871060 8.785955 10.706637 3.509047 7.895125 29 C 4.216241 7.442456 9.574740 3.511967 6.817209 30 C 5.065679 8.563181 10.612048 2.595417 7.902025 31 C 6.467327 9.690507 11.755242 1.159536 9.222261 32 H 3.326909 4.964705 5.975088 10.935297 2.142043 33 H 2.936160 2.715480 4.201364 9.316536 2.161850 34 H 3.957970 3.303872 3.918312 10.946910 2.197092 35 H 2.795678 5.325164 7.103165 9.321140 2.823316 36 H 4.062469 5.509095 6.830696 11.069840 2.769257 37 H 3.273247 6.411135 7.882494 10.185877 3.500098 38 H 3.756153 2.001382 4.092851 9.610894 1.934247 39 H 5.236991 3.572328 4.858625 11.445102 2.706873 40 H 7.574279 5.905841 5.351400 15.008545 4.727034 41 H 7.550154 5.245216 5.600178 13.917833 4.710084 42 H 6.351553 3.227485 2.150390 12.850327 3.920033 43 H 3.354874 7.336282 8.706459 7.738174 5.801572 44 H 7.157109 2.100975 2.148626 11.960666 4.924213 45 H 4.091572 8.405188 10.096565 5.634337 7.117404 46 H 2.458065 5.626294 7.795113 5.655194 4.718240 47 H 5.835741 9.765845 11.626182 3.488179 8.885231 48 H 4.848433 7.527474 9.715809 3.493031 7.128417 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082939 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863945 4.489797 17 C 3.555961 3.645977 1.394717 3.616391 4.904884 18 C 3.670941 4.385939 5.882258 4.290347 2.217115 19 C 4.451207 4.387505 2.448527 4.884608 5.827832 20 C 4.733977 4.805457 2.437880 4.682204 6.159810 21 C 4.826383 2.529662 3.451429 6.031447 5.402814 22 C 3.915480 4.530423 6.172728 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204053 6.524031 24 C 4.935869 5.490860 7.009854 5.344597 3.583562 25 C 5.611927 3.472436 4.080325 6.529029 6.168006 26 C 6.158718 6.669425 8.315887 6.586327 4.723247 27 C 5.211496 5.672462 6.991386 5.420226 4.117481 28 C 7.349479 7.778487 9.410136 7.667382 5.971333 29 C 6.572349 6.939373 8.257698 6.687192 5.502446 30 C 7.529361 7.897862 9.386771 7.713454 6.299076 31 C 8.909714 9.220001 10.687370 9.026549 7.716496 32 H 1.094018 2.828865 2.627414 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173569 2.617413 34 H 2.742322 1.089220 2.867182 4.223691 3.050072 35 H 2.163913 4.176491 3.550957 1.090368 2.747183 36 H 2.171226 4.247188 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769854 3.749319 39 H 3.734439 3.886456 2.127910 3.601468 4.925734 40 H 5.168283 5.065817 3.424042 5.673243 6.472390 41 H 5.612475 5.716066 3.422344 5.377195 7.015083 42 H 4.980531 2.865937 3.743289 6.268890 5.552626 43 H 4.951116 5.401028 7.171637 5.816149 3.496374 44 H 6.468723 4.455439 4.879418 7.253232 7.020774 45 H 6.341744 6.891239 8.599824 6.866370 4.849569 46 H 4.559772 5.025152 6.126392 4.693559 3.710010 47 H 8.288352 8.705786 10.403384 8.627842 6.867911 48 H 7.036807 7.339212 8.491996 7.036311 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789945 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487644 4.161113 6.813683 4.212247 4.793780 22 C 6.644307 7.271889 1.367388 7.998518 8.540138 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888421 7.760681 1.475648 9.242652 9.133607 25 C 4.662730 4.193651 7.295970 5.277352 4.855277 26 C 9.112948 9.125329 2.510954 10.478899 10.492748 27 C 8.055406 7.514507 2.481610 9.363034 8.893301 28 C 10.298851 10.110879 3.780989 11.657799 11.491551 29 C 9.372036 8.678052 3.761301 10.661661 10.045538 30 C 10.417464 9.913672 4.270407 11.743418 11.291780 31 C 11.764013 11.132009 5.706262 13.075039 12.499815 32 H 2.754740 3.832055 4.311445 3.978485 4.800762 33 H 4.136268 4.474362 3.591153 5.461128 5.727014 34 H 2.925696 4.169653 4.659772 4.208703 5.169071 35 H 4.587821 3.832106 4.098131 5.611680 4.994794 36 H 3.412836 2.987129 5.353033 4.197497 3.843648 37 H 4.583988 4.616385 4.323894 5.549642 5.573307 38 H 4.000692 2.892915 4.896593 5.052337 4.206132 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896309 3.398124 1.083080 42 H 3.383808 4.640789 7.060565 4.035266 5.154153 43 H 7.560142 8.308709 2.211073 8.903829 9.563798 44 H 5.548152 4.734369 8.026707 6.045161 5.287494 45 H 9.254166 9.528921 2.741254 10.620364 10.868867 46 H 7.274298 6.540508 2.666888 8.539905 7.911085 47 H 11.240560 11.147392 4.656993 12.607110 12.525800 48 H 9.695877 8.747336 4.628862 10.931733 10.082738 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793709 8.833708 0.000000 24 C 7.811164 2.540008 9.774898 0.000000 25 C 2.087925 7.700468 5.339124 7.992462 0.000000 26 C 8.931666 3.037012 11.082745 1.399785 9.188708 27 C 7.878821 3.763279 9.707788 1.399728 7.698397 28 C 9.957198 4.417220 12.178448 2.421144 10.001339 29 C 9.021418 4.947070 10.936432 2.420534 8.646668 30 C 9.999462 5.212816 12.114631 2.794989 9.757139 31 C 11.228784 6.624938 13.385372 4.230869 10.833777 32 H 4.830910 4.224761 4.834281 5.692924 5.969448 33 H 3.244510 3.825838 6.113912 4.578365 3.881780 34 H 2.647958 4.482014 5.158033 5.913687 4.134851 35 H 6.334694 4.872576 5.753847 4.900586 6.506167 36 H 6.022778 5.793863 4.352262 6.403387 6.492629 37 H 6.910360 4.664221 5.962954 5.391203 7.550669 38 H 3.711069 5.643514 5.102302 5.563306 3.195962 39 H 4.619199 7.250471 3.371472 7.377852 4.220329 40 H 4.692911 8.503455 2.160548 9.962303 5.997873 41 H 5.606967 9.411279 2.142773 9.805371 5.342039 42 H 1.080417 6.904649 4.870589 8.178512 3.147410 43 H 7.598910 1.079762 9.802712 2.944436 8.502112 44 H 3.131663 8.541813 5.902455 8.587372 1.080221 45 H 9.148717 2.750419 11.338871 2.161119 9.630524 46 H 7.193452 4.020112 8.789915 2.144556 6.896641 47 H 10.856432 5.083088 13.175904 3.404638 10.961700 48 H 9.290713 5.885383 11.076358 3.404059 8.677749 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138673 8.075138 7.516940 8.387214 33 H 5.718865 4.781688 6.787707 6.016420 6.916941 34 H 6.978576 6.316713 8.182714 7.624204 8.468802 35 H 6.199245 4.730662 7.145897 5.910386 7.024113 36 H 7.666260 6.397431 8.729714 7.633919 8.718043 37 H 6.498526 5.637227 7.608785 6.883648 7.779327 38 H 6.920265 5.145024 7.755571 6.216056 7.451787 39 H 8.770523 6.954162 9.648412 8.025156 9.319318 40 H 11.140754 10.190206 12.368403 11.516030 12.542553 41 H 11.187060 9.438282 12.113414 10.512171 11.808693 42 H 9.231406 8.412774 10.340132 9.613997 10.515543 43 H 2.935190 4.300482 4.264964 5.302324 5.289532 44 H 9.786352 8.143416 10.491169 8.971846 10.120319 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229749 3.324490 0.000000 34 H 9.832267 2.600317 1.779572 0.000000 35 H 8.272767 3.058828 4.255711 4.717504 0.000000 36 H 10.003931 2.497819 4.736509 4.539455 1.776682 37 H 9.097618 2.479704 4.891962 4.857302 1.774825 38 H 8.616293 4.034446 2.553443 3.474544 3.463089 39 H 10.468851 4.281074 4.507417 4.623639 3.497845 40 H 13.900823 4.514714 6.141010 4.682633 6.493139 41 H 12.953336 5.773583 6.576040 6.170920 5.545568 42 H 11.793738 4.750617 3.640969 2.545055 6.731805 43 H 6.630676 5.161703 4.657639 5.256092 5.930994 44 H 11.101030 6.907145 4.770757 5.186336 7.115283 45 H 4.585071 6.837372 5.980132 7.034206 6.637972 46 H 4.601958 5.569607 4.236569 5.782491 3.917377 47 H 2.672987 8.953391 7.704733 9.042216 8.149807 48 H 2.675109 8.045874 6.467030 8.129017 6.150899 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805639 0.000000 39 H 3.106219 4.656193 2.418278 0.000000 40 H 5.015889 6.213983 6.027254 4.947688 0.000000 41 H 4.496414 6.265196 4.757433 2.498574 4.295687 42 H 6.249200 7.040895 4.525800 5.268863 4.283322 43 H 6.834164 5.632788 6.630870 8.308567 9.340942 44 H 7.179358 8.307596 3.721487 4.599617 6.795812 45 H 7.954349 6.669006 7.476446 9.284422 11.194582 46 H 5.593543 5.068734 4.187130 5.924877 9.419206 47 H 9.702693 8.500485 8.802325 10.710315 13.280691 48 H 7.897270 7.324929 6.270188 7.989290 11.843328 41 42 43 44 45 41 H 0.000000 42 H 6.057138 0.000000 43 H 10.454123 7.573245 0.000000 44 H 5.576972 4.162660 9.346184 0.000000 45 H 11.632319 9.326065 2.300786 10.309547 0.000000 46 H 8.412650 7.795582 4.762609 7.313061 4.292191 47 H 13.167654 11.193199 4.724825 11.460952 2.458078 48 H 10.446757 9.977160 6.318512 8.879787 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832804 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782057092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360221675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.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 -0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3363 3146. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000089 -0.000001373 -0.000000952 2 9 0.000000025 -0.000000991 -0.000000382 3 9 0.000000039 0.000000707 -0.000000373 4 8 -0.000000108 0.000000742 0.000000181 5 7 0.000000022 -0.000000334 0.000001137 6 7 0.000000051 -0.000000094 -0.000000638 7 7 -0.000000050 0.000000163 0.000001474 8 7 -0.000000044 -0.000000329 0.000002075 9 7 0.000000057 0.000000925 0.000000463 10 6 0.000000073 0.000000026 -0.000000124 11 6 0.000000004 -0.000000189 -0.000000825 12 6 -0.000000028 -0.000000563 0.000000525 13 6 0.000000026 0.000000287 -0.000000157 14 6 -0.000000016 0.000000462 -0.000001343 15 6 -0.000000170 -0.000000567 -0.000000595 16 6 -0.000000000 -0.000000269 -0.000000322 17 6 -0.000000044 0.000000980 -0.000000037 18 6 0.000000129 -0.000000683 -0.000000338 19 6 0.000000007 -0.000000137 -0.000000385 20 6 0.000000008 0.000001112 -0.000000120 21 6 -0.000000009 -0.000000709 0.000001522 22 6 0.000000010 -0.000001293 -0.000000712 23 6 -0.000000072 0.000000582 -0.000000339 24 6 -0.000000007 -0.000000269 -0.000000297 25 6 0.000000083 0.000000185 0.000002138 26 6 0.000000086 -0.000000664 -0.000000374 27 6 0.000000030 0.000000463 -0.000000077 28 6 0.000000016 -0.000000278 -0.000000306 29 6 0.000000130 0.000000683 0.000000258 30 6 0.000000080 0.000000367 0.000000045 31 6 -0.000000340 0.000000543 0.000000489 32 1 0.000000045 -0.000000591 -0.000001026 33 1 -0.000000006 -0.000000596 0.000000630 34 1 0.000000027 -0.000001091 0.000000339 35 1 -0.000000029 0.000000906 -0.000001133 36 1 -0.000000017 0.000000707 -0.000001401 37 1 0.000000004 0.000000290 -0.000001866 38 1 -0.000000008 0.000000719 0.000000706 39 1 -0.000000015 0.000001356 0.000000080 40 1 0.000000006 -0.000000575 -0.000000537 41 1 -0.000000029 0.000001662 -0.000000042 42 1 0.000000036 -0.000001217 0.000001285 43 1 0.000000025 -0.000001765 -0.000000743 44 1 -0.000000023 0.000000624 0.000002491 45 1 0.000000014 -0.000001194 -0.000000633 46 1 -0.000000032 0.000000698 0.000000045 47 1 -0.000000025 -0.000000657 -0.000000255 48 1 -0.000000049 0.000001238 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000699 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 0.000000053 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= -5.14D-11 DEPred=-5.18D-11 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00262 0.00371 0.00496 0.00498 0.00618 Eigenvalues --- 0.00739 0.01111 0.01249 0.01532 0.01765 Eigenvalues --- 0.01786 0.01848 0.01972 0.02012 0.02105 Eigenvalues --- 0.02150 0.02165 0.02178 0.02184 0.02198 Eigenvalues --- 0.02214 0.02232 0.02239 0.02256 0.02277 Eigenvalues --- 0.02285 0.02299 0.02367 0.02477 0.02497 Eigenvalues --- 0.02530 0.03050 0.03438 0.03897 0.04825 Eigenvalues --- 0.05064 0.05201 0.05404 0.05604 0.05686 Eigenvalues --- 0.05768 0.06152 0.06494 0.06998 0.08046 Eigenvalues --- 0.08287 0.08399 0.09244 0.09434 0.12327 Eigenvalues --- 0.13487 0.14277 0.15277 0.15679 0.15726 Eigenvalues --- 0.15908 0.15971 0.15987 0.15995 0.16005 Eigenvalues --- 0.16024 0.16038 0.16116 0.16523 0.16911 Eigenvalues --- 0.17619 0.19273 0.21213 0.21813 0.21934 Eigenvalues --- 0.22498 0.22801 0.22851 0.23548 0.23823 Eigenvalues --- 0.24246 0.24346 0.24552 0.24890 0.25288 Eigenvalues --- 0.25652 0.25898 0.26523 0.27037 0.27238 Eigenvalues --- 0.28338 0.29193 0.29877 0.31399 0.31439 Eigenvalues --- 0.32478 0.33153 0.34007 0.34087 0.34423 Eigenvalues --- 0.34567 0.34638 0.34832 0.34858 0.35289 Eigenvalues --- 0.35425 0.35494 0.35531 0.35642 0.35652 Eigenvalues --- 0.35756 0.35915 0.36122 0.36354 0.36755 Eigenvalues --- 0.37429 0.38989 0.41787 0.42533 0.42768 Eigenvalues --- 0.43033 0.44030 0.44242 0.45961 0.46312 Eigenvalues --- 0.46812 0.47172 0.47540 0.47860 0.48319 Eigenvalues --- 0.48910 0.49478 0.49789 0.50685 0.51678 Eigenvalues --- 0.52963 0.53596 0.55231 0.56351 0.61209 Eigenvalues --- 0.63778 0.66752 1.28111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.17135206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62491283D-03 Quartic linear search produced a step of -0.06929. 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 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 -0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 -0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.94593 0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 -0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 -0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 -0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 -0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 -0.00000 0.00000 0.00000 2.11483 A38 2.18258 0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 -0.00000 -0.00000 -0.00000 2.07106 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 -0.00000 -0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 -0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 0.00000 -0.00000 0.00000 0.00000 2.14067 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 0.00000 -0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 -0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 0.00000 -0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 -0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 -0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 -0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 -0.00000 0.00000 0.00000 2.08962 A76 2.10111 -0.00000 -0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 -0.00000 -0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A81 2.09483 0.00000 0.00000 -0.00000 -0.00000 2.09483 A82 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D1 0.00690 0.00000 -0.00000 0.00000 0.00000 0.00690 D2 -3.13831 0.00000 -0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 -0.00000 0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.82730 0.00000 -0.00000 -0.00001 -0.00001 -2.82730 D6 -0.74197 -0.00000 -0.00000 -0.00001 -0.00001 -0.74198 D7 1.37385 0.00000 -0.00000 -0.00001 -0.00001 1.37385 D8 3.03543 0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 -0.00000 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D118 -3.14047 0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 -0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-9.320932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749454 -1.719682 2.594766 2 9 0 -3.548507 -0.954847 1.778520 3 9 0 -6.994527 -0.945087 -1.383013 4 8 0 -0.814693 0.222606 -1.278021 5 7 0 -2.097965 2.014387 0.698596 6 7 0 1.549816 -1.063088 0.252811 7 7 0 -1.832709 2.723077 -0.422898 8 7 0 -3.638151 3.568440 0.633429 9 7 0 8.612166 1.019650 -1.665190 10 6 0 -1.509664 -0.228777 -0.144026 11 6 0 -0.881541 -1.592042 0.276921 12 6 0 -1.347341 0.810986 0.992400 13 6 0 -2.997373 -0.431833 -0.467397 14 6 0 -0.813222 -2.562889 -0.906250 15 6 0 0.483073 -1.423725 0.893561 16 6 0 -3.942580 -0.781207 0.494750 17 6 0 -3.470303 -0.266412 -1.769015 18 6 0 2.649744 -0.992348 1.080792 19 6 0 -5.287164 -0.959102 0.221171 20 6 0 -4.810814 -0.435680 -2.096715 21 6 0 -3.181665 2.524957 1.303437 22 6 0 2.404304 -1.311062 2.387670 23 6 0 -5.698473 -0.778915 -1.090288 24 6 0 3.943163 -0.575762 0.505413 25 6 0 -2.782884 3.642506 -0.414553 26 6 0 5.141582 -0.713946 1.215410 27 6 0 3.975176 -0.026276 -0.781552 28 6 0 6.343824 -0.303473 0.662337 29 6 0 5.172816 0.385586 -1.344654 30 6 0 6.363297 0.250361 -0.622611 31 6 0 7.607168 0.675794 -1.200145 32 1 0 -1.539507 -2.010871 1.044083 33 1 0 -0.290332 1.069786 1.080947 34 1 0 -1.705023 0.422715 1.945139 35 1 0 -0.146060 -2.170466 -1.674236 36 1 0 -1.805640 -2.709190 -1.339323 37 1 0 -0.434462 -3.531929 -0.572761 38 1 0 -0.993034 1.173799 -1.371699 39 1 0 -2.753561 -0.004772 -2.537706 40 1 0 -5.985369 -1.226434 1.003843 41 1 0 -5.166826 -0.304936 -3.111221 42 1 0 -3.589790 2.111630 2.214423 43 1 0 3.087502 -1.316010 3.223793 44 1 0 -2.853519 4.391703 -1.189531 45 1 0 5.144371 -1.157849 2.205035 46 1 0 3.046716 0.073272 -1.331502 47 1 0 7.268795 -0.414858 1.216638 48 1 0 5.191331 0.813028 -2.340805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441137 0.000000 3 F 8.740249 4.676584 0.000000 4 O 4.606248 4.266449 6.290062 0.000000 5 N 5.064240 3.476587 6.088341 2.960452 0.000000 6 N 2.560556 5.322819 8.700324 3.096346 4.793316 7 N 5.959192 4.617070 6.404812 2.831951 1.352905 8 N 7.145779 4.666841 5.975217 4.777045 2.188951 9 N 9.352722 12.792175 15.732408 9.468413 11.012896 10 C 3.850635 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126264 6.367301 2.390661 3.829337 12 C 3.656283 2.929382 6.373153 2.405144 1.448424 13 C 5.007406 2.370958 4.132677 2.418572 2.855252 14 C 3.925566 4.156390 6.407270 2.810195 5.017723 15 C 1.747183 4.154111 7.831117 3.018340 4.303531 16 C 5.225513 1.354072 3.587092 3.732832 3.355518 17 C 6.241869 3.614563 3.609674 2.744536 3.629663 18 C 2.536185 6.237511 9.954121 4.363764 5.632696 19 C 6.530941 2.334156 2.342795 4.862819 4.386406 20 C 7.387505 4.108576 2.353183 4.131898 4.601753 21 C 5.927747 3.531191 5.813444 4.191336 1.341984 22 C 1.717087 5.994490 10.133607 5.113841 5.846538 23 C 7.486015 3.589341 1.339051 4.988947 4.895538 24 C 3.984185 7.608523 11.105657 5.143465 6.575821 25 C 7.091295 5.150864 6.302528 4.039191 2.087819 26 C 4.712210 8.711646 12.413314 6.524687 7.753834 27 C 4.967135 8.001376 11.024533 4.821957 6.575574 28 C 6.085795 9.976390 13.509505 7.435463 8.754289 29 C 6.286280 9.360153 12.239951 5.990098 7.726067 30 C 6.763713 10.269460 13.432749 7.207903 8.743587 31 C 8.195602 11.661069 14.692522 8.434405 9.979311 32 H 2.780063 2.385511 6.064975 3.302415 4.078472 33 H 3.339750 3.898903 7.421390 2.560742 2.075090 34 H 3.322098 2.307352 6.397369 3.349850 2.059537 35 H 4.385149 4.997590 6.963323 2.516119 5.191653 36 H 4.794235 3.979479 5.480740 3.095346 5.152741 37 H 3.836552 4.676233 7.098078 3.839076 5.928340 38 H 5.209735 4.580989 6.364568 0.972290 2.492705 39 H 6.446262 4.490478 4.494808 2.323298 3.870459 40 H 6.937735 2.571416 2.606653 5.834597 5.070306 41 H 8.340394 5.191427 2.595570 4.751840 5.414044 42 H 5.801090 3.097579 5.820420 4.844248 2.129021 43 H 2.454607 6.801166 11.090877 6.153113 6.660122 44 H 8.040607 6.154506 6.757715 4.641768 3.128502 45 H 4.447790 8.705702 12.659865 7.039018 8.048842 46 H 4.889548 7.363846 10.092882 3.864666 5.861481 47 H 6.789964 10.845336 14.507987 8.483659 9.690500 48 H 7.106669 9.822371 12.349229 6.127840 7.988432 6 7 8 9 10 6 N 0.000000 7 N 5.121826 0.000000 8 N 6.964979 2.256122 0.000000 9 N 7.608766 10.655532 12.722038 0.000000 10 C 3.195931 2.982545 4.421963 10.311351 0.000000 11 C 2.488347 4.473781 5.861448 10.036095 1.558918 12 C 3.528833 2.427910 3.602809 10.310097 1.548845 13 C 4.646946 3.363314 4.198166 11.761076 1.535929 14 C 3.029319 5.405036 6.924163 10.111801 2.552272 15 C 1.295592 4.928679 6.478725 8.865632 2.544698 16 C 5.504943 4.192093 4.362492 12.865849 2.575323 17 C 5.470289 3.664805 4.528355 12.151164 2.546784 18 C 1.378549 6.013139 7.780652 6.865787 4.402714 19 C 6.837844 5.089846 4.836098 14.165634 3.864744 20 C 6.809664 4.652797 4.986161 13.508537 3.841014 21 C 6.030323 2.199810 1.321419 12.254515 3.531825 22 C 2.312847 6.490443 7.962297 7.771451 4.785391 23 C 7.377151 5.258659 5.110344 14.434671 4.329455 24 C 2.455485 6.716011 8.641015 5.390403 5.502318 25 C 6.431195 1.322215 1.354708 11.759704 4.084251 26 C 3.734874 7.945937 9.785768 4.831993 6.806066 27 C 2.833241 6.435767 8.537383 4.834921 5.525479 28 C 4.871061 8.785979 10.706651 3.509047 7.895130 29 C 4.216240 7.442505 9.574786 3.511966 6.817221 30 C 5.065679 8.563219 10.612080 2.595417 7.902033 31 C 6.467326 9.690550 11.755280 1.159536 9.222270 32 H 3.326909 4.964702 5.975086 10.935295 2.142043 33 H 2.936171 2.715483 4.201362 9.316558 2.161850 34 H 3.957974 3.303872 3.918311 10.946926 2.197093 35 H 2.795674 5.325167 7.103173 9.321129 2.823317 36 H 4.062466 5.509093 6.830702 11.069830 2.769257 37 H 3.273241 6.411136 7.882498 10.185860 3.500098 38 H 3.756165 2.001384 4.092858 9.610919 1.934247 39 H 5.236990 3.572330 4.858646 11.445107 2.706873 40 H 7.574282 5.905830 5.351398 15.008553 4.727034 41 H 7.550152 5.245216 5.600204 13.917836 4.710083 42 H 6.351558 3.227485 2.150390 12.850352 3.920039 43 H 3.354874 7.336283 8.706449 7.738176 5.801570 44 H 7.157126 2.100975 2.148626 11.960725 4.924213 45 H 4.091574 8.405192 10.096556 5.634336 7.117404 46 H 2.458063 5.626350 7.795166 5.655193 4.718256 47 H 5.835742 9.765863 11.626190 3.488178 8.885234 48 H 4.848431 7.527535 9.715869 3.493030 7.128431 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863945 4.489798 17 C 3.555957 3.645979 1.394717 3.616386 4.904882 18 C 3.670942 4.385945 5.882261 4.290346 2.217116 19 C 4.451206 4.387506 2.448527 4.884605 5.827832 20 C 4.733973 4.805460 2.437880 4.682196 6.159807 21 C 4.826384 2.529661 3.451438 6.031452 5.402814 22 C 3.915480 4.530420 6.172727 4.771735 2.436427 23 C 5.072797 5.079146 2.793636 5.204047 6.524029 24 C 4.935869 5.490871 7.009859 5.344592 3.583563 25 C 5.611928 3.472435 4.080323 6.529032 6.168009 26 C 6.158720 6.669428 8.315889 6.586329 4.723249 27 C 5.211495 5.672486 6.991395 5.420212 4.117480 28 C 7.349480 7.778495 9.410140 7.667381 5.971333 29 C 6.572348 6.939398 8.257708 6.687178 5.502445 30 C 7.529361 7.897879 9.386778 7.713445 6.299077 31 C 8.909713 9.220020 10.687378 9.026539 7.716496 32 H 1.094018 2.828864 2.627414 2.153141 2.111452 33 H 2.842765 1.091827 3.461256 4.173570 2.617415 34 H 2.742320 1.089220 2.867185 4.223690 3.050069 35 H 2.163913 4.176492 3.550957 1.090368 2.747184 36 H 2.171226 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726995 38 H 3.221840 2.417877 2.722717 3.769856 3.749323 39 H 3.734435 3.886459 2.127910 3.601461 4.925731 40 H 5.168283 5.065818 3.424042 5.673242 6.472390 41 H 5.612470 5.716070 3.422344 5.377185 7.015079 42 H 4.980533 2.865936 3.743303 6.268895 5.552623 43 H 4.951116 5.401023 7.171635 5.816151 3.496374 44 H 6.468724 4.455439 4.879413 7.253235 7.020779 45 H 6.341747 6.891234 8.599824 6.866378 4.849572 46 H 4.559769 5.025185 6.126403 4.693538 3.710009 47 H 8.288354 8.705790 10.403387 8.627844 6.867912 48 H 7.036804 7.339243 8.492008 7.036292 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621688 6.789945 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487647 4.161131 6.813687 4.212255 4.793801 22 C 6.644307 7.271886 1.367388 7.998517 8.540136 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888426 7.760683 1.475649 9.242656 9.133609 25 C 4.662720 4.193657 7.295983 5.277344 4.855283 26 C 9.112951 9.125330 2.510954 10.478901 10.492749 27 C 8.055415 7.514513 2.481610 9.363042 8.893305 28 C 10.298855 10.110882 3.780989 11.657803 11.491552 29 C 9.372047 8.678058 3.761301 10.661669 10.045543 30 C 10.417471 9.913676 4.270408 11.743424 11.291783 31 C 11.764021 11.132014 5.706262 13.075046 12.499819 32 H 2.754741 3.832052 4.311445 3.978484 4.800758 33 H 4.136268 4.474363 3.591161 5.461129 5.727016 34 H 2.925699 4.169658 4.659773 4.208708 5.169077 35 H 4.587822 3.832101 4.098129 5.611678 4.994787 36 H 3.412837 2.987122 5.353032 4.197494 3.843638 37 H 4.583988 4.616379 4.323891 5.549639 5.573298 38 H 4.000688 2.892911 4.896604 5.052332 4.206128 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638628 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383820 4.640812 7.060564 4.035285 5.154182 43 H 7.560141 8.308706 2.211073 8.903828 9.563795 44 H 5.548140 4.734371 8.026723 6.045149 5.287496 45 H 9.254167 9.528921 2.741254 10.620364 10.868867 46 H 7.274310 6.540515 2.666889 8.539915 7.911090 47 H 11.240563 11.147394 4.656993 12.607112 12.525801 48 H 9.695889 8.747345 4.628863 10.931744 10.082745 21 22 23 24 25 21 C 0.000000 22 C 6.862482 0.000000 23 C 4.793726 8.833706 0.000000 24 C 7.811177 2.540009 9.774900 0.000000 25 C 2.087925 7.700468 5.339124 7.992486 0.000000 26 C 8.931668 3.037011 11.082746 1.399785 9.188722 27 C 7.878854 3.763281 9.707793 1.399729 7.698443 28 C 9.957207 4.417220 12.178450 2.421144 10.001361 29 C 9.021455 4.947072 10.936439 2.420535 8.646720 30 C 9.999487 5.212817 12.114636 2.794989 9.757180 31 C 11.228813 6.624939 13.385377 4.230869 10.833823 32 H 4.830909 4.224761 4.834278 5.692924 5.969445 33 H 3.244508 3.825836 6.113913 4.578379 3.881781 34 H 2.647957 4.482006 5.158040 5.913694 4.134850 35 H 6.334701 4.872578 5.753842 4.900582 6.506173 36 H 6.022783 5.793865 4.352255 6.403383 6.492631 37 H 6.910363 4.664225 5.962947 5.391195 7.550671 38 H 3.711076 5.643517 5.102298 5.563322 3.195967 39 H 4.619218 7.250468 3.371472 7.377853 4.220341 40 H 4.692915 8.503455 2.160548 9.962307 5.997862 41 H 5.606992 9.411275 2.142773 9.805371 5.342050 42 H 1.080417 6.904635 4.870616 8.178519 3.147410 43 H 7.598898 1.079762 9.802710 2.944437 8.502109 44 H 3.131663 8.541815 5.902449 8.587400 1.080221 45 H 9.148705 2.750418 11.338871 2.161119 9.630525 46 H 7.193497 4.020114 8.789922 2.144556 6.896699 47 H 10.856434 5.083087 13.175905 3.404638 10.961717 48 H 9.290762 5.885384 11.076366 3.404059 8.677816 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807960 6.138671 8.075138 7.516938 8.387213 33 H 5.718870 4.781716 6.787717 6.016449 6.916961 34 H 6.978575 6.316731 8.182717 7.624224 8.468815 35 H 6.199247 4.730647 7.145896 5.910370 7.024104 36 H 7.666261 6.397419 8.729713 7.633907 8.718036 37 H 6.498527 5.637206 7.608781 6.883626 7.779313 38 H 6.920276 5.145052 7.755586 6.216085 7.451809 39 H 8.770524 6.954166 9.648414 8.025161 9.319322 40 H 11.140756 10.190214 12.368407 11.516039 12.542560 41 H 11.187060 9.438284 12.113414 10.512173 11.808695 42 H 9.231401 8.412800 10.340134 9.614027 10.515560 43 H 2.935188 4.300484 4.264964 5.302327 5.289534 44 H 9.786370 8.143468 10.491197 8.971906 10.120366 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229770 3.324491 0.000000 34 H 9.832281 2.600315 1.779572 0.000000 35 H 8.272757 3.058828 4.255712 4.717503 0.000000 36 H 10.003922 2.497820 4.736510 4.539454 1.776682 37 H 9.097602 2.479704 4.891963 4.857300 1.774825 38 H 8.616316 4.034446 2.553444 3.474546 3.463092 39 H 10.468856 4.281071 4.507418 4.623643 3.497838 40 H 13.900831 4.514714 6.141011 4.682638 6.493138 41 H 12.953339 5.773579 6.576042 6.170927 5.545559 42 H 11.793759 4.750617 3.640965 2.545053 6.731812 43 H 6.630678 5.161703 4.657636 5.256083 5.930996 44 H 11.101084 6.907142 4.770759 5.186335 7.115290 45 H 4.585070 6.837374 5.980127 7.034196 6.637981 46 H 4.601957 5.569605 4.236607 5.782517 3.917352 47 H 2.672986 8.953392 7.704738 9.042215 8.149809 48 H 2.675109 8.045871 6.467066 8.129043 6.150877 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805641 0.000000 39 H 3.106212 4.656186 2.418276 0.000000 40 H 5.015887 6.213981 6.027249 4.947688 0.000000 41 H 4.496402 6.265185 4.757430 2.498573 4.295687 42 H 6.249208 7.040898 4.525808 5.268886 4.283337 43 H 6.834166 5.632793 6.630872 8.308563 9.340941 44 H 7.179358 8.307599 3.721491 4.599626 6.795797 45 H 7.954357 6.669016 7.476452 9.284422 11.194582 46 H 5.593525 5.068704 4.187165 5.924882 9.419216 47 H 9.702694 8.500485 8.802337 10.710317 13.280693 48 H 7.897252 7.324900 6.270222 7.989297 11.843340 41 42 43 44 45 41 H 0.000000 42 H 6.057171 0.000000 43 H 10.454119 7.573227 0.000000 44 H 5.576979 4.162660 9.346184 0.000000 45 H 11.632318 9.326046 2.300781 10.309551 0.000000 46 H 8.412652 7.795620 4.762613 7.313124 4.292191 47 H 13.167655 11.193193 4.724824 11.460974 2.458077 48 H 10.446760 9.977201 6.318516 8.879863 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629476 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775805891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353970669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2307 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2714 43. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000032 -0.000001462 -0.000000757 2 9 0.000000011 -0.000000995 -0.000000463 3 9 -0.000000090 0.000000766 -0.000000373 4 8 -0.000000015 0.000000636 0.000000139 5 7 0.000000206 -0.000000491 0.000001178 6 7 0.000000159 -0.000000104 -0.000000531 7 7 -0.000000206 0.000000198 0.000001754 8 7 -0.000000159 -0.000000246 0.000001820 9 7 -0.000000004 0.000000981 0.000000499 10 6 -0.000000001 0.000000057 0.000000038 11 6 -0.000000026 -0.000000173 -0.000000795 12 6 -0.000000014 -0.000000490 0.000000539 13 6 -0.000000011 0.000000180 -0.000000178 14 6 -0.000000010 0.000000501 -0.000001333 15 6 0.000000143 -0.000000475 -0.000000803 16 6 0.000000066 -0.000000325 -0.000000259 17 6 -0.000000062 0.000000906 -0.000000115 18 6 -0.000000105 -0.000000478 -0.000000635 19 6 -0.000000042 -0.000000148 -0.000000407 20 6 0.000000005 0.000001184 -0.000000118 21 6 0.000000153 -0.000000896 0.000001461 22 6 0.000000097 -0.000001415 -0.000000779 23 6 0.000000070 0.000000592 -0.000000304 24 6 -0.000000088 -0.000000258 -0.000000358 25 6 0.000000124 0.000000371 0.000002059 26 6 -0.000000088 -0.000000798 -0.000000419 27 6 -0.000000079 0.000000412 0.000000135 28 6 0.000000089 -0.000000468 -0.000000076 29 6 -0.000000217 0.000000833 0.000000161 30 6 -0.000000021 0.000000335 0.000000168 31 6 0.000000133 0.000000658 0.000000260 32 1 -0.000000029 -0.000000560 -0.000001042 33 1 -0.000000012 -0.000000611 0.000000645 34 1 0.000000041 -0.000001106 0.000000342 35 1 -0.000000009 0.000000914 -0.000001140 36 1 -0.000000013 0.000000727 -0.000001385 37 1 0.000000001 0.000000308 -0.000001851 38 1 0.000000021 0.000000735 0.000000731 39 1 -0.000000048 0.000001343 0.000000105 40 1 0.000000006 -0.000000560 -0.000000515 41 1 -0.000000042 0.000001693 -0.000000029 42 1 -0.000000026 -0.000001257 0.000001280 43 1 0.000000038 -0.000001794 -0.000000697 44 1 -0.000000035 0.000000640 0.000002502 45 1 0.000000050 -0.000001274 -0.000000714 46 1 0.000000032 0.000000767 0.000000104 47 1 0.000000058 -0.000000717 -0.000000289 48 1 -0.000000023 0.000001361 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000000710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000576 RMS 0.000000127 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= -8.19D-12 DEPred=-9.32D-12 R= 8.78D-01 Trust test= 8.78D-01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00262 0.00371 0.00496 0.00498 0.00618 Eigenvalues --- 0.00739 0.01111 0.01249 0.01532 0.01765 Eigenvalues --- 0.01786 0.01848 0.01972 0.02012 0.02105 Eigenvalues --- 0.02150 0.02165 0.02178 0.02184 0.02198 Eigenvalues --- 0.02214 0.02232 0.02239 0.02256 0.02277 Eigenvalues --- 0.02285 0.02299 0.02367 0.02477 0.02497 Eigenvalues --- 0.02530 0.03050 0.03438 0.03897 0.04825 Eigenvalues --- 0.05064 0.05201 0.05404 0.05604 0.05686 Eigenvalues --- 0.05768 0.06152 0.06494 0.06998 0.08046 Eigenvalues --- 0.08287 0.08399 0.09244 0.09434 0.12327 Eigenvalues --- 0.13487 0.14277 0.15277 0.15679 0.15726 Eigenvalues --- 0.15908 0.15971 0.15987 0.15995 0.16005 Eigenvalues --- 0.16024 0.16038 0.16116 0.16523 0.16911 Eigenvalues --- 0.17619 0.19273 0.21213 0.21813 0.21934 Eigenvalues --- 0.22498 0.22801 0.22851 0.23548 0.23823 Eigenvalues --- 0.24246 0.24346 0.24552 0.24890 0.25288 Eigenvalues --- 0.25652 0.25898 0.26523 0.27037 0.27238 Eigenvalues --- 0.28338 0.29193 0.29877 0.31399 0.31439 Eigenvalues --- 0.32478 0.33153 0.34007 0.34087 0.34423 Eigenvalues --- 0.34567 0.34638 0.34832 0.34858 0.35289 Eigenvalues --- 0.35425 0.35494 0.35531 0.35642 0.35652 Eigenvalues --- 0.35756 0.35915 0.36122 0.36354 0.36755 Eigenvalues --- 0.37429 0.38989 0.41787 0.42533 0.42768 Eigenvalues --- 0.43033 0.44030 0.44242 0.45961 0.46312 Eigenvalues --- 0.46812 0.47172 0.47540 0.47860 0.48319 Eigenvalues --- 0.48910 0.49478 0.49789 0.50685 0.51678 Eigenvalues --- 0.52963 0.53596 0.55231 0.56351 0.61209 Eigenvalues --- 0.63778 0.66752 1.28111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.81929182D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62491287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000447 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.136252D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719772 2.594762 2 9 0 -3.548493 -0.954834 1.778543 3 9 0 -6.994552 -0.945028 -1.382948 4 8 0 -0.814694 0.222534 -1.278046 5 7 0 -2.097902 2.014382 0.698541 6 7 0 1.549799 -1.063109 0.252818 7 7 0 -1.832609 2.723053 -0.422956 8 7 0 -3.638056 3.568468 0.633320 9 7 0 8.612104 1.019819 -1.665142 10 6 0 -1.509660 -0.228815 -0.144034 11 6 0 -0.881554 -1.592081 0.276932 12 6 0 -1.347312 0.810966 0.992372 13 6 0 -2.997376 -0.431851 -0.467387 14 6 0 -0.813250 -2.562946 -0.906226 15 6 0 0.483064 -1.423771 0.893566 16 6 0 -3.942578 -0.781198 0.494776 17 6 0 -3.470319 -0.266433 -1.769000 18 6 0 2.649731 -0.992384 1.080793 19 6 0 -5.287170 -0.959068 0.221214 20 6 0 -4.810837 -0.435674 -2.096681 21 6 0 -3.181606 2.524982 1.303351 22 6 0 2.404305 -1.311140 2.387663 23 6 0 -5.698491 -0.778882 -1.090240 24 6 0 3.943141 -0.575762 0.505421 25 6 0 -2.782762 3.642504 -0.414643 26 6 0 5.141575 -0.714016 1.215379 27 6 0 3.975129 -0.026167 -0.781499 28 6 0 6.343807 -0.303500 0.662316 29 6 0 5.172759 0.385738 -1.344591 30 6 0 6.363254 0.250446 -0.622584 31 6 0 7.607115 0.675925 -1.200106 32 1 0 -1.539524 -2.010891 1.044101 33 1 0 -0.290297 1.069742 1.080916 34 1 0 -1.705005 0.422722 1.945117 35 1 0 -0.146081 -2.170545 -1.674216 36 1 0 -1.805671 -2.709236 -1.339297 37 1 0 -0.434507 -3.531988 -0.572722 38 1 0 -0.992997 1.173734 -1.371727 39 1 0 -2.753580 -0.004814 -2.537701 40 1 0 -5.985370 -1.226380 1.003898 41 1 0 -5.166860 -0.304930 -3.111184 42 1 0 -3.589759 2.111676 2.214334 43 1 0 3.087510 -1.316101 3.223781 44 1 0 -2.853365 4.391693 -1.189632 45 1 0 5.144380 -1.158009 2.204963 46 1 0 3.046658 0.073431 -1.331421 47 1 0 7.268790 -0.414938 1.216587 48 1 0 5.191255 0.813264 -2.340705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441140 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606274 4.266449 6.290060 0.000000 5 N 5.064288 3.476616 6.088340 2.960445 0.000000 6 N 2.560557 5.322795 8.700323 3.096328 4.793261 7 N 5.959227 4.617111 6.404846 2.831947 1.352905 8 N 7.145839 4.666885 5.975203 4.777025 2.188952 9 N 9.352719 12.792121 15.732386 9.468370 11.012738 10 C 3.850658 2.894865 5.668501 1.404521 2.467366 11 C 2.837048 3.126257 6.367309 2.390660 3.829338 12 C 3.656328 2.929388 6.373145 2.405147 1.448424 13 C 5.007420 2.370958 4.132677 2.418572 2.855257 14 C 3.925546 4.156387 6.407294 2.810187 5.017722 15 C 1.747183 4.154099 7.831121 3.018343 4.303524 16 C 5.225520 1.354072 3.587093 3.732832 3.355535 17 C 6.241885 3.614563 3.609674 2.744534 3.629655 18 C 2.536185 6.237488 9.954118 4.363759 5.632653 19 C 6.530947 2.334156 2.342795 4.862819 4.386419 20 C 7.387518 4.108576 2.353183 4.131896 4.601744 21 C 5.927811 3.531223 5.813410 4.191318 1.341984 22 C 1.717087 5.994480 10.133610 5.113857 5.846546 23 C 7.486024 3.589340 1.339051 4.988945 4.895538 24 C 3.984183 7.608490 11.105648 5.143445 6.575739 25 C 7.091339 5.150915 6.302558 4.039177 2.087820 26 C 4.712211 8.711626 12.413309 6.524678 7.753793 27 C 4.967130 8.001320 11.024515 4.821909 6.575414 28 C 6.085796 9.976362 13.509496 7.435445 8.754218 29 C 6.286276 9.360093 12.239930 5.990046 7.725891 30 C 6.763710 10.269413 13.432732 7.207867 8.743455 31 C 8.195599 11.661017 14.692501 8.434364 9.979163 32 H 2.780060 2.385502 6.064978 3.302414 4.078483 33 H 3.339792 3.898902 7.421385 2.560753 2.075088 34 H 3.322154 2.307349 6.397349 3.349852 2.059539 35 H 4.385129 4.997590 6.963353 2.516113 5.191647 36 H 4.794220 3.979482 5.480768 3.095329 5.152741 37 H 3.836516 4.676225 7.098099 3.839071 5.928340 38 H 5.209756 4.581001 6.364585 0.972290 2.492692 39 H 6.446280 4.490477 4.494809 2.323295 3.870443 40 H 6.937737 2.571416 2.606653 5.834596 5.070324 41 H 8.340408 5.191427 2.595570 4.751838 5.414029 42 H 5.801165 3.097596 5.820352 4.844229 2.129021 43 H 2.454608 6.801159 11.090880 6.153132 6.660139 44 H 8.040645 6.154561 6.757766 4.641754 3.128503 45 H 4.447793 8.705697 12.659864 7.039021 8.048853 46 H 4.889542 7.363778 10.092860 3.864598 5.861275 47 H 6.789966 10.845317 14.507980 8.483647 9.690453 48 H 7.106664 9.822300 12.349202 6.127775 7.988211 6 7 8 9 10 6 N 0.000000 7 N 5.121756 0.000000 8 N 6.964921 2.256122 0.000000 9 N 7.608765 10.655330 12.721830 0.000000 10 C 3.195908 2.982553 4.421957 10.311303 0.000000 11 C 2.488347 4.473783 5.861449 10.036096 1.558917 12 C 3.528789 2.427909 3.602810 10.309994 1.548845 13 C 4.646933 3.363343 4.198164 11.761037 1.535929 14 C 3.029339 5.405037 6.924157 10.111848 2.552271 15 C 1.295593 4.928664 6.478720 8.865631 2.544697 16 C 5.504927 4.192132 4.362513 12.865805 2.575324 17 C 5.470286 3.664826 4.528326 12.151139 2.546785 18 C 1.378548 6.013078 7.780608 6.865786 4.402701 19 C 6.837834 5.089888 4.836113 14.165597 3.864745 20 C 6.809663 4.652822 4.986128 13.508517 3.841014 21 C 6.030275 2.199809 1.321420 12.254349 3.531816 22 C 2.312848 6.490434 7.962312 7.771446 4.785398 23 C 7.377147 5.258693 5.110333 14.434644 4.329455 24 C 2.455484 6.715903 8.640923 5.390402 5.502291 25 C 6.431127 1.322214 1.354708 11.759473 4.084254 26 C 3.734868 7.945868 9.785723 4.831994 6.806052 27 C 2.833246 6.435572 8.537195 4.834920 5.525426 28 C 4.871058 8.785876 10.706566 3.509047 7.895107 29 C 4.216244 7.442287 9.574569 3.511966 6.817165 30 C 5.065679 8.563049 10.611917 2.595417 7.901992 31 C 6.467326 9.690360 11.755089 1.159536 9.222225 32 H 3.326911 4.964714 5.975101 10.935299 2.142044 33 H 2.936113 2.715473 4.201364 9.316441 2.161851 34 H 3.957944 3.303873 3.918318 10.946837 2.197092 35 H 2.795690 5.325160 7.103160 9.321175 2.823318 36 H 4.062480 5.509098 6.830696 11.069872 2.769253 37 H 3.273279 6.411135 7.882496 10.185947 3.500097 38 H 3.756118 2.001376 4.092836 9.610814 1.934249 39 H 5.236989 3.572337 4.858602 11.445086 2.706872 40 H 7.574269 5.905875 5.351427 15.008512 4.727035 41 H 7.550156 5.245234 5.600157 13.917825 4.710084 42 H 6.351525 3.227485 2.150391 12.850212 3.920026 43 H 3.354874 7.336281 8.706477 7.738167 5.801580 44 H 7.157051 2.100975 2.148626 11.960461 4.924217 45 H 4.091563 8.405176 10.096575 5.634338 7.117404 46 H 2.458073 5.626105 7.794928 5.655193 4.718186 47 H 5.835737 9.765785 11.626135 3.488178 8.885219 48 H 4.848437 7.527265 9.715591 3.493030 7.128363 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525242 2.529467 0.000000 14 C 1.532026 3.908091 3.082944 0.000000 15 C 1.506900 2.890345 3.866466 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863951 4.489793 17 C 3.555965 3.645973 1.394717 3.616402 4.904888 18 C 3.670941 4.385914 5.882251 4.290356 2.217114 19 C 4.451209 4.387503 2.448527 4.884619 5.827830 20 C 4.733982 4.805452 2.437880 4.682218 6.159814 21 C 4.826385 2.529663 3.451423 6.031447 5.402813 22 C 3.915480 4.530430 6.172731 4.771727 2.436427 23 C 5.072803 5.079138 2.793635 5.204067 6.524032 24 C 4.935869 5.490813 7.009839 5.344615 3.583561 25 C 5.611929 3.472436 4.080344 6.529030 6.167996 26 C 6.158714 6.669404 8.315878 6.586326 4.723244 27 C 5.211500 5.672370 6.991356 5.420274 4.117482 28 C 7.349476 7.778450 9.410122 7.667391 5.971331 29 C 6.572352 6.939275 8.257666 6.687242 5.502446 30 C 7.529361 7.897790 9.386746 7.713484 6.299075 31 C 8.909714 9.219922 10.687341 9.026583 7.716495 32 H 1.094018 2.828869 2.627412 2.153140 2.111453 33 H 2.842759 1.091827 3.461257 4.173564 2.617403 34 H 2.742325 1.089221 2.867176 4.223695 3.050073 35 H 2.163913 4.176489 3.550968 1.090368 2.747180 36 H 2.171226 4.247187 2.714198 1.092635 3.446216 37 H 2.164486 4.705740 4.023710 1.092572 2.726998 38 H 3.221836 2.417872 2.722732 3.769851 3.749312 39 H 3.734442 3.886451 2.127910 3.601476 4.925738 40 H 5.168284 5.065816 3.424042 5.673253 6.472386 41 H 5.612480 5.716060 3.422344 5.377211 7.015089 42 H 4.980534 2.865939 3.743270 6.268889 5.552630 43 H 4.951116 5.401041 7.171642 5.816142 3.496374 44 H 6.468725 4.455439 4.879442 7.253233 7.020762 45 H 6.341736 6.891249 8.599823 6.866346 4.849563 46 H 4.559779 5.025032 6.126354 4.693630 3.710013 47 H 8.288349 8.705764 10.403375 8.627841 6.867908 48 H 7.036812 7.339092 8.491956 7.036378 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621673 6.789944 0.000000 19 C 1.383619 2.782381 7.983382 0.000000 20 C 2.754798 1.390326 8.128121 2.423525 0.000000 21 C 3.487650 4.161093 6.813654 4.212247 4.793756 22 C 6.644304 7.271895 1.367388 7.998515 8.540144 23 C 2.365483 2.384967 8.628544 1.386205 1.385151 24 C 7.888402 7.760674 1.475648 9.242637 9.133602 25 C 4.662762 4.193662 7.295923 5.277389 4.855293 26 C 9.112936 9.125325 2.510953 10.478889 10.492746 27 C 8.055372 7.514491 2.481609 9.363007 8.893289 28 C 10.298834 10.110872 3.780989 11.657785 11.491545 29 C 9.372000 8.678033 3.761300 10.661630 10.045524 30 C 10.417435 9.913657 4.270406 11.743394 11.291768 31 C 11.763980 11.131991 5.706261 13.075012 12.499801 32 H 2.754736 3.832055 4.311446 3.978483 4.800762 33 H 4.136266 4.474363 3.591118 5.461126 5.727013 34 H 2.925688 4.169645 4.659754 4.208693 5.169059 35 H 4.587832 3.832126 4.098135 5.611696 4.994818 36 H 3.412847 2.987136 5.353039 4.197513 3.843662 37 H 4.583989 4.616393 4.323914 5.549647 5.573318 38 H 4.000702 2.892928 4.896569 5.052349 4.206145 39 H 3.348493 1.083079 6.577580 3.865397 2.147661 40 H 2.151835 3.864705 8.638613 1.082374 3.408568 41 H 3.837791 2.163606 8.896312 3.398124 1.083080 42 H 3.383797 4.640756 7.060548 4.035244 5.154112 43 H 7.560140 8.308717 2.211072 8.903827 9.563804 44 H 5.548190 4.734388 8.026654 6.045208 5.287523 45 H 9.254163 9.528921 2.741252 10.620361 10.868867 46 H 7.274256 6.540487 2.666888 8.539872 7.911071 47 H 11.240548 11.147387 4.656993 12.607100 12.525796 48 H 9.695832 8.747311 4.628861 10.931696 10.082720 21 22 23 24 25 21 C 0.000000 22 C 6.862504 0.000000 23 C 4.793695 8.833708 0.000000 24 C 7.811103 2.540007 9.774889 0.000000 25 C 2.087925 7.700466 5.339153 7.992375 0.000000 26 C 8.931639 3.037014 11.082739 1.399785 9.188653 27 C 7.878694 3.763274 9.707771 1.399728 7.698235 28 C 9.957144 4.417220 12.178439 2.421144 10.001253 29 C 9.021274 4.947065 10.936412 2.420534 8.646482 30 C 9.999355 5.212813 12.114615 2.794988 9.756993 31 C 11.228660 6.624934 13.385353 4.230868 10.833610 32 H 4.830921 4.224760 4.834280 5.692925 5.969460 33 H 3.244513 3.825842 6.113909 4.578305 3.881775 34 H 2.647964 4.482025 5.158021 5.913649 4.134855 35 H 6.334690 4.872567 5.753869 4.900601 6.506163 36 H 6.022776 5.793859 4.352280 6.403401 6.492634 37 H 6.910361 4.664215 5.962964 5.391241 7.550671 38 H 3.711055 5.643516 5.102315 5.563261 3.195950 39 H 4.619173 7.250481 3.371472 7.377848 4.220327 40 H 4.692918 8.503448 2.160549 9.962285 5.997915 41 H 5.606939 9.411287 2.142773 9.805371 5.342049 42 H 1.080417 6.904673 4.870553 8.178465 3.147411 43 H 7.598933 1.079762 9.802713 2.944433 8.502116 44 H 3.131663 8.541805 5.902496 8.587276 1.080221 45 H 9.148736 2.750426 11.338869 2.161118 9.630517 46 H 7.193289 4.020105 8.789894 2.144556 6.896442 47 H 10.856400 5.083091 13.175897 3.404638 10.961635 48 H 9.290529 5.885376 11.076333 3.404058 8.677515 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807959 6.138676 8.075138 7.516943 8.387216 33 H 5.718838 4.781575 6.787662 6.016305 6.916856 34 H 6.978563 6.316633 8.182686 7.624119 8.468741 35 H 6.199237 4.730715 7.145900 5.910440 7.024142 36 H 7.666257 6.397471 8.729720 7.633962 8.718069 37 H 6.498536 5.637309 7.608811 6.883735 7.779387 38 H 6.920237 5.144939 7.755529 6.215965 7.451718 39 H 8.770521 6.954151 9.648407 8.025141 9.319307 40 H 11.140742 10.190176 12.368387 11.515996 12.542527 41 H 11.187061 9.438278 12.113412 10.512165 11.808688 42 H 9.231394 8.412664 10.340095 9.613872 10.515453 43 H 2.935194 4.300472 4.264965 5.302314 5.289526 44 H 9.786286 8.143242 10.491068 8.971642 10.120155 45 H 1.084627 3.401054 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871467 2.148957 3.396114 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229658 3.324489 0.000000 34 H 9.832198 2.600325 1.779572 0.000000 35 H 8.272800 3.058827 4.255704 4.717505 0.000000 36 H 10.003961 2.497821 4.736503 4.539458 1.776682 37 H 9.097683 2.479701 4.891957 4.857305 1.774826 38 H 8.616216 4.034446 2.553440 3.474540 3.463087 39 H 10.468837 4.281073 4.507419 4.623631 3.497863 40 H 13.900793 4.514712 6.141007 4.682623 6.493154 41 H 12.953329 5.773584 6.576039 6.170908 5.545595 42 H 11.793632 4.750628 3.640976 2.545062 6.731802 43 H 6.630669 5.161703 4.657649 5.256109 5.930983 44 H 11.100841 6.907158 4.770751 5.186339 7.115278 45 H 4.585071 6.837367 5.980140 7.034224 6.637940 46 H 4.601957 5.569612 4.236423 5.782388 3.917463 47 H 2.672986 8.953391 7.704705 9.042202 8.149798 48 H 2.675108 8.045878 6.466892 8.128911 6.150974 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967234 4.805636 0.000000 39 H 3.106219 4.656200 2.418290 0.000000 40 H 5.015906 6.213987 6.027266 4.947688 0.000000 41 H 4.496427 6.265210 4.757446 2.498575 4.295687 42 H 6.249196 7.040897 4.525786 5.268829 4.283307 43 H 6.834159 5.632779 6.630875 8.308578 9.340936 44 H 7.179363 8.307597 3.721477 4.599622 6.795864 45 H 7.954326 6.668981 7.476438 9.284422 11.194578 46 H 5.593603 5.068845 4.187016 5.924862 9.419170 47 H 9.702690 8.500495 8.802293 10.710311 13.280679 48 H 7.897329 7.325038 6.270074 7.989272 11.843288 41 42 43 44 45 41 H 0.000000 42 H 6.057093 0.000000 43 H 10.454132 7.573279 0.000000 44 H 5.576996 4.162660 9.346182 0.000000 45 H 11.632319 9.326098 2.300804 10.309529 0.000000 46 H 8.412645 7.795438 4.762597 7.312849 4.292190 47 H 13.167653 11.193183 4.724830 11.460873 2.458080 48 H 10.446748 9.976997 6.318500 8.879529 4.954918 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832788 0.0629485 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0796634412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0374798975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000002 0.000003 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2392 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000001596 -0.000001225 2 9 0.000000041 -0.000000966 -0.000000333 3 9 0.000000099 0.000000762 -0.000000355 4 8 0.000000123 0.000000800 0.000000407 5 7 -0.000000662 -0.000000167 0.000000916 6 7 -0.000000329 -0.000000147 -0.000000337 7 7 0.000000673 0.000000420 0.000001514 8 7 0.000000404 -0.000000633 0.000002648 9 7 -0.000000282 0.000000785 0.000000621 10 6 -0.000000180 0.000000159 -0.000000257 11 6 0.000000061 -0.000000001 -0.000000956 12 6 0.000000199 -0.000000605 0.000000495 13 6 -0.000000042 0.000000287 -0.000000134 14 6 0.000000027 0.000000440 -0.000001316 15 6 -0.000000119 -0.000000502 -0.000000518 16 6 -0.000000100 -0.000000266 -0.000000525 17 6 0.000000215 0.000000982 0.000000260 18 6 0.000000187 -0.000000931 -0.000000506 19 6 0.000000149 -0.000000085 -0.000000373 20 6 -0.000000183 0.000000992 -0.000000131 21 6 -0.000000228 -0.000000487 0.000001517 22 6 -0.000000102 -0.000001006 -0.000000569 23 6 -0.000000170 0.000000516 -0.000000320 24 6 0.000000289 -0.000000438 -0.000000238 25 6 -0.000000329 -0.000000412 0.000001918 26 6 0.000000099 -0.000000454 -0.000000507 27 6 0.000000082 0.000000459 -0.000000163 28 6 -0.000000273 -0.000000441 -0.000000311 29 6 0.000000146 0.000000686 0.000000317 30 6 -0.000000102 0.000000325 0.000000059 31 6 0.000000299 0.000000795 0.000000223 32 1 0.000000082 -0.000000643 -0.000000928 33 1 0.000000093 -0.000000627 0.000000655 34 1 -0.000000068 -0.000000969 0.000000181 35 1 -0.000000065 0.000000872 -0.000001099 36 1 -0.000000030 0.000000672 -0.000001435 37 1 0.000000009 0.000000280 -0.000001925 38 1 -0.000000137 0.000000728 0.000000645 39 1 -0.000000036 0.000001449 0.000000044 40 1 0.000000025 -0.000000568 -0.000000610 41 1 -0.000000043 0.000001694 -0.000000095 42 1 0.000000037 -0.000001200 0.000001167 43 1 0.000000068 -0.000001744 -0.000000662 44 1 0.000000002 0.000000654 0.000002489 45 1 0.000000028 -0.000001223 -0.000000489 46 1 -0.000000104 0.000000756 0.000000023 47 1 0.000000017 -0.000000674 -0.000000225 48 1 -0.000000036 0.000001272 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000720 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 0.000000107 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 200 250 DE= 3.05D-11 DEPred=-1.14D-10 R=-2.68D-01 Trust test=-2.68D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00262 0.00381 0.00419 0.00497 0.00579 Eigenvalues --- 0.00650 0.01112 0.01243 0.01531 0.01715 Eigenvalues --- 0.01786 0.01845 0.01973 0.02011 0.02105 Eigenvalues --- 0.02150 0.02165 0.02179 0.02184 0.02196 Eigenvalues --- 0.02214 0.02229 0.02239 0.02251 0.02277 Eigenvalues --- 0.02285 0.02293 0.02368 0.02444 0.02497 Eigenvalues --- 0.02528 0.03046 0.03447 0.03904 0.04816 Eigenvalues --- 0.05050 0.05160 0.05422 0.05604 0.05686 Eigenvalues --- 0.05774 0.06196 0.06496 0.06998 0.08039 Eigenvalues --- 0.08286 0.08443 0.09251 0.09684 0.12358 Eigenvalues --- 0.13497 0.14286 0.15277 0.15682 0.15731 Eigenvalues --- 0.15911 0.15973 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16041 0.16125 0.16530 0.16924 Eigenvalues --- 0.17640 0.19274 0.21087 0.21748 0.21927 Eigenvalues --- 0.22496 0.22801 0.22879 0.23584 0.23820 Eigenvalues --- 0.24244 0.24305 0.24554 0.24888 0.25290 Eigenvalues --- 0.25667 0.25905 0.26518 0.27035 0.27237 Eigenvalues --- 0.28350 0.29228 0.29886 0.31401 0.31449 Eigenvalues --- 0.32485 0.33144 0.34008 0.34093 0.34431 Eigenvalues --- 0.34572 0.34645 0.34832 0.34857 0.35290 Eigenvalues --- 0.35424 0.35494 0.35531 0.35642 0.35656 Eigenvalues --- 0.35769 0.35944 0.36138 0.36359 0.36767 Eigenvalues --- 0.37533 0.38994 0.41801 0.42557 0.42848 Eigenvalues --- 0.43036 0.44016 0.44278 0.45970 0.46314 Eigenvalues --- 0.46812 0.47185 0.47544 0.47861 0.48462 Eigenvalues --- 0.48930 0.49537 0.49803 0.50873 0.51691 Eigenvalues --- 0.53071 0.53595 0.55242 0.56350 0.61212 Eigenvalues --- 0.63827 0.67744 1.28275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.26326314D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70668 0.29332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 -0.00000 -0.00000 -0.00000 -3.12964 D102 0.02638 -0.00000 -0.00000 0.00000 -0.00000 0.02638 D103 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 -0.00000 0.00000 -0.00000 -3.11709 D105 3.13141 0.00000 0.00000 -0.00000 0.00000 3.13141 D106 -0.00903 0.00000 0.00000 0.00000 0.00000 -0.00903 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 0.00000 0.00000 -0.00000 0.00000 3.12247 D112 -0.01229 -0.00000 0.00000 -0.00000 0.00000 -0.01229 D113 0.00148 -0.00000 -0.00000 0.00000 0.00000 0.00148 D114 -3.13864 -0.00000 -0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 -0.00000 0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D123 -3.13925 -0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 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 0.000028 0.000004 NO Predicted change in Energy=-2.457951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719736 2.594766 2 9 0 -3.548500 -0.954832 1.778535 3 9 0 -6.994540 -0.945051 -1.382976 4 8 0 -0.814691 0.222562 -1.278035 5 7 0 -2.097928 2.014384 0.698560 6 7 0 1.549806 -1.063100 0.252817 7 7 0 -1.832649 2.723062 -0.422936 8 7 0 -3.638098 3.568453 0.633356 9 7 0 8.612127 1.019757 -1.665162 10 6 0 -1.509661 -0.228800 -0.144029 11 6 0 -0.881549 -1.592065 0.276931 12 6 0 -1.347323 0.810976 0.992383 13 6 0 -2.997373 -0.431843 -0.467391 14 6 0 -0.813241 -2.562925 -0.906229 15 6 0 0.483068 -1.423752 0.893567 16 6 0 -3.942578 -0.781198 0.494766 17 6 0 -3.470310 -0.266428 -1.769006 18 6 0 2.649737 -0.992370 1.080794 19 6 0 -5.287167 -0.959078 0.221196 20 6 0 -4.810825 -0.435680 -2.096696 21 6 0 -3.181632 2.524971 1.303381 22 6 0 2.404306 -1.311110 2.387667 23 6 0 -5.698482 -0.778895 -1.090261 24 6 0 3.943150 -0.575763 0.505418 25 6 0 -2.782814 3.642502 -0.414613 26 6 0 5.141580 -0.714004 1.215384 27 6 0 3.975144 -0.026195 -0.781513 28 6 0 6.343816 -0.303504 0.662317 29 6 0 5.172778 0.385695 -1.344609 30 6 0 6.363270 0.250413 -0.622595 31 6 0 7.607135 0.675876 -1.200122 32 1 0 -1.539518 -2.010880 1.044099 33 1 0 -0.290310 1.069763 1.080927 34 1 0 -1.705011 0.422723 1.945126 35 1 0 -0.146075 -2.170518 -1.674220 36 1 0 -1.805661 -2.709221 -1.339300 37 1 0 -0.434490 -3.531966 -0.572730 38 1 0 -0.993010 1.173758 -1.371717 39 1 0 -2.753569 -0.004803 -2.537704 40 1 0 -5.985370 -1.226395 1.003876 41 1 0 -5.166843 -0.304938 -3.111201 42 1 0 -3.589774 2.111657 2.214365 43 1 0 3.087510 -1.316065 3.223786 44 1 0 -2.853430 4.391692 -1.189600 45 1 0 5.144381 -1.157974 2.204979 46 1 0 3.046676 0.073395 -1.331441 47 1 0 7.268796 -0.414933 1.216594 48 1 0 5.191279 0.813200 -2.340732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441144 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606264 4.266449 6.290061 0.000000 5 N 5.064273 3.476601 6.088338 2.960448 0.000000 6 N 2.560557 5.322806 8.700322 3.096334 4.793283 7 N 5.959217 4.617091 6.404830 2.831949 1.352905 8 N 7.145819 4.666859 5.975200 4.777032 2.188951 9 N 9.352719 12.792142 15.732392 9.468383 11.012799 10 C 3.850651 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367306 2.390661 3.829337 12 C 3.656313 2.929385 6.373149 2.405145 1.448424 13 C 5.007416 2.370958 4.132677 2.418572 2.855253 14 C 3.925553 4.156389 6.407282 2.810192 5.017722 15 C 1.747183 4.154106 7.831119 3.018341 4.303528 16 C 5.225521 1.354072 3.587092 3.732832 3.355525 17 C 6.241879 3.614563 3.609674 2.744535 3.629658 18 C 2.536185 6.237499 9.954119 4.363759 5.632672 19 C 6.530948 2.334156 2.342795 4.862819 4.386411 20 C 7.387514 4.108576 2.353183 4.131897 4.601747 21 C 5.927790 3.531203 5.813419 4.191325 1.341984 22 C 1.717087 5.994488 10.133611 5.113850 5.846546 23 C 7.486023 3.589340 1.339051 4.988946 4.895536 24 C 3.984184 7.608505 11.105651 5.143450 6.575773 25 C 7.091326 5.150889 6.302540 4.039182 2.087819 26 C 4.712211 8.711638 12.413311 6.524681 7.753818 27 C 4.967131 8.001340 11.024520 4.821923 6.575469 28 C 6.085796 9.976376 13.509498 7.435451 8.754254 29 C 6.286277 9.360114 12.239935 5.990061 7.725952 30 C 6.763711 10.269432 13.432737 7.207878 8.743507 31 C 8.195600 11.661038 14.692507 8.434377 9.979220 32 H 2.780062 2.385507 6.064978 3.302415 4.078476 33 H 3.339780 3.898903 7.421387 2.560747 2.075089 34 H 3.322135 2.307350 6.397358 3.349851 2.059538 35 H 4.385137 4.997590 6.963337 2.516116 5.191649 36 H 4.794225 3.979480 5.480755 3.095339 5.152741 37 H 3.836527 4.676230 7.098090 3.839074 5.928339 38 H 5.209750 4.580995 6.364577 0.972290 2.492698 39 H 6.446273 4.490478 4.494808 2.323296 3.870450 40 H 6.937740 2.571416 2.606653 5.834596 5.070313 41 H 8.340403 5.191427 2.595570 4.751839 5.414035 42 H 5.801139 3.097581 5.820374 4.844236 2.129021 43 H 2.454608 6.801166 11.090881 6.153124 6.660137 44 H 8.040634 6.154533 6.757738 4.641759 3.128502 45 H 4.447792 8.705705 12.659864 7.039020 8.048863 46 H 4.889543 7.363800 10.092864 3.864616 5.861339 47 H 6.789966 10.845329 14.507982 8.483651 9.690483 48 H 7.106665 9.822324 12.349208 6.127794 7.988284 6 7 8 9 10 6 N 0.000000 7 N 5.121784 0.000000 8 N 6.964944 2.256122 0.000000 9 N 7.608766 10.655408 12.721912 0.000000 10 C 3.195916 2.982549 4.421957 10.311320 0.000000 11 C 2.488347 4.473782 5.861446 10.036096 1.558918 12 C 3.528806 2.427909 3.602809 10.310032 1.548845 13 C 4.646937 3.363329 4.198160 11.761050 1.535929 14 C 3.029332 5.405037 6.924157 10.111832 2.552272 15 C 1.295592 4.928671 6.478722 8.865632 2.544698 16 C 5.504934 4.192113 4.362497 12.865821 2.575323 17 C 5.470285 3.664817 4.528334 12.151145 2.546784 18 C 1.378549 6.013105 7.780629 6.865786 4.402706 19 C 6.837838 5.089868 4.836098 14.165610 3.864745 20 C 6.809662 4.652811 4.986136 13.508521 3.841014 21 C 6.030294 2.199810 1.321419 12.254414 3.531818 22 C 2.312847 6.490441 7.962311 7.771447 4.785396 23 C 7.377148 5.258677 5.110330 14.434652 4.329455 24 C 2.455484 6.715947 8.640962 5.390402 5.502301 25 C 6.431154 1.322214 1.354708 11.759563 4.084251 26 C 3.734869 7.945904 9.785753 4.831994 6.806059 27 C 2.833245 6.435640 8.537261 4.834920 5.525443 28 C 4.871058 8.785924 10.706610 3.509047 7.895117 29 C 4.216243 7.442364 9.574646 3.511966 6.817183 30 C 5.065679 8.563116 10.611982 2.595417 7.902007 31 C 6.467326 9.690434 11.755165 1.159536 9.222241 32 H 3.326910 4.964708 5.975091 10.935298 2.142043 33 H 2.936137 2.715477 4.201364 9.316485 2.161851 34 H 3.957956 3.303872 3.918315 10.946870 2.197092 35 H 2.795685 5.325164 7.103163 9.321160 2.823317 36 H 4.062476 5.509097 6.830695 11.069858 2.769256 37 H 3.273264 6.411136 7.882494 10.185915 3.500098 38 H 3.756136 2.001380 4.092844 9.610852 1.934248 39 H 5.236987 3.572336 4.858618 11.445090 2.706873 40 H 7.574275 5.905853 5.351406 15.008527 4.727035 41 H 7.550152 5.245226 5.600172 13.917825 4.710083 42 H 6.351538 3.227485 2.150391 12.850266 3.920029 43 H 3.354874 7.336286 8.706472 7.738169 5.801577 44 H 7.157082 2.100975 2.148626 11.960565 4.924214 45 H 4.091565 8.405197 10.096587 5.634338 7.117407 46 H 2.458071 5.626183 7.795003 5.655193 4.718207 47 H 5.835738 9.765827 11.626172 3.488178 8.885226 48 H 4.848436 7.527356 9.715685 3.493030 7.128385 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908092 3.082941 0.000000 15 C 1.506900 2.890347 3.866466 2.493471 0.000000 16 C 3.174092 3.085124 1.393272 3.863948 4.489796 17 C 3.555961 3.645976 1.394717 3.616394 4.904885 18 C 3.670941 4.385928 5.882255 4.290352 2.217115 19 C 4.451208 4.387504 2.448527 4.884612 5.827832 20 C 4.733977 4.805456 2.437880 4.682207 6.159810 21 C 4.826382 2.529662 3.451425 6.031446 5.402813 22 C 3.915480 4.530429 6.172731 4.771730 2.436427 23 C 5.072800 5.079142 2.793636 5.204057 6.524031 24 C 4.935869 5.490836 7.009846 5.344606 3.583562 25 C 5.611927 3.472436 4.080332 6.529030 6.168002 26 C 6.158715 6.669420 8.315883 6.586323 4.723245 27 C 5.211499 5.672409 6.991368 5.420257 4.117482 28 C 7.349477 7.778472 9.410129 7.667384 5.971331 29 C 6.572352 6.939317 8.257679 6.687224 5.502446 30 C 7.529361 7.897824 9.386757 7.713471 6.299076 31 C 8.909714 9.219959 10.687354 9.026568 7.716495 32 H 1.094018 2.828866 2.627413 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173568 2.617410 34 H 2.742323 1.089221 2.867180 4.223692 3.050072 35 H 2.163913 4.176490 3.550962 1.090368 2.747182 36 H 2.171226 4.247188 2.714195 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726996 38 H 3.221838 2.417874 2.722725 3.769854 3.749317 39 H 3.734438 3.886455 2.127910 3.601468 4.925734 40 H 5.168284 5.065817 3.424042 5.673248 6.472389 41 H 5.612475 5.716065 3.422344 5.377198 7.015084 42 H 4.980530 2.865937 3.743279 6.268888 5.552627 43 H 4.951116 5.401037 7.171641 5.816145 3.496374 44 H 6.468723 4.455439 4.879426 7.253232 7.020769 45 H 6.341738 6.891253 8.599825 6.866350 4.849565 46 H 4.559777 5.025078 6.126368 4.693607 3.710013 47 H 8.288349 8.705781 10.403380 8.627837 6.867908 48 H 7.036811 7.339140 8.491971 7.036354 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621680 6.789943 0.000000 19 C 1.383619 2.782380 7.983387 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161106 6.813670 4.212244 4.793771 22 C 6.644308 7.271892 1.367388 7.998518 8.540141 23 C 2.365483 2.384967 8.628546 1.386205 1.385151 24 C 7.888412 7.760676 1.475648 9.242644 9.133603 25 C 4.662739 4.193657 7.295950 5.277364 4.855285 26 C 9.112944 9.125325 2.510953 10.478895 10.492745 27 C 8.055387 7.514496 2.481609 9.363018 8.893292 28 C 10.298843 10.110874 3.780989 11.657793 11.491546 29 C 9.372015 8.678039 3.761300 10.661643 10.045527 30 C 10.417448 9.913661 4.270407 11.743404 11.291771 31 C 11.763995 11.131997 5.706261 13.075024 12.499805 32 H 2.754739 3.832054 4.311446 3.978484 4.800760 33 H 4.136266 4.474363 3.591138 5.461127 5.727014 34 H 2.925693 4.169651 4.659763 4.208700 5.169068 35 H 4.587826 3.832112 4.098133 5.611686 4.994801 36 H 3.412842 2.987130 5.353037 4.197504 3.843651 37 H 4.583989 4.616386 4.323904 5.549644 5.573309 38 H 4.000695 2.892920 4.896583 5.052341 4.206138 39 H 3.348493 1.083079 6.577578 3.865397 2.147660 40 H 2.151835 3.864705 8.638621 1.082374 3.408568 41 H 3.837791 2.163606 8.896308 3.398124 1.083080 42 H 3.383799 4.640776 7.060557 4.035254 5.154137 43 H 7.560144 8.308713 2.211072 8.903830 9.563801 44 H 5.548164 4.734378 8.026685 6.045177 5.287508 45 H 9.254168 9.528920 2.741253 10.620365 10.868866 46 H 7.274272 6.540493 2.666888 8.539885 7.911074 47 H 11.240556 11.147388 4.656993 12.607106 12.525796 48 H 9.695850 8.747319 4.628862 10.931710 10.082725 21 22 23 24 25 21 C 0.000000 22 C 6.862500 0.000000 23 C 4.793703 8.833709 0.000000 24 C 7.811134 2.540008 9.774893 0.000000 25 C 2.087925 7.700471 5.339135 7.992422 0.000000 26 C 8.931661 3.037014 11.082741 1.399785 9.188692 27 C 7.878749 3.763275 9.707777 1.399728 7.698308 28 C 9.957178 4.417220 12.178442 2.421144 10.001305 29 C 9.021337 4.947067 10.936419 2.420534 8.646568 30 C 9.999408 5.212814 12.114621 2.794988 9.757068 31 C 11.228720 6.624935 13.385360 4.230868 10.833694 32 H 4.830912 4.224760 4.834280 5.692924 5.969451 33 H 3.244512 3.825844 6.113911 4.578335 3.881778 34 H 2.647961 4.482020 5.158030 5.913667 4.134852 35 H 6.334693 4.872571 5.753855 4.900595 6.506166 36 H 6.022776 5.793861 4.352268 6.403394 6.492631 37 H 6.910360 4.664217 5.962956 5.391222 7.550670 38 H 3.711063 5.643518 5.102307 5.563285 3.195957 39 H 4.619191 7.250475 3.371472 7.377847 4.220332 40 H 4.692910 8.503454 2.160548 9.962294 5.997886 41 H 5.606958 9.411282 2.142773 9.805368 5.342046 42 H 1.080417 6.904662 4.870573 8.178488 3.147411 43 H 7.598924 1.079762 9.802714 2.944434 8.502119 44 H 3.131663 8.541814 5.902471 8.587328 1.080221 45 H 9.148741 2.750425 11.338870 2.161119 9.630537 46 H 7.193353 4.020106 8.789901 2.144556 6.896525 47 H 10.856427 5.083090 13.175900 3.404638 10.961682 48 H 9.290606 5.885378 11.076342 3.404058 8.677617 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807958 6.138675 8.075137 7.516942 8.387215 33 H 5.718858 4.781622 6.787689 6.016354 6.916896 34 H 6.978573 6.316665 8.182702 7.624153 8.468769 35 H 6.199237 4.730697 7.145896 5.910420 7.024130 36 H 7.666255 6.397458 8.729714 7.633947 8.718058 37 H 6.498525 5.637277 7.608794 6.883700 7.779359 38 H 6.920256 5.144977 7.755554 6.216006 7.451752 39 H 8.770520 6.954153 9.648407 8.025144 9.319309 40 H 11.140750 10.190189 12.368396 11.516011 12.542539 41 H 11.187058 9.438277 12.113410 10.512164 11.808686 42 H 9.231407 8.412710 10.340119 9.613925 10.515496 43 H 2.935194 4.300474 4.264966 5.302317 5.289528 44 H 9.786331 8.143322 10.491130 8.971737 10.120240 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229701 3.324490 0.000000 34 H 9.832229 2.600319 1.779572 0.000000 35 H 8.272786 3.058827 4.255709 4.717504 0.000000 36 H 10.003948 2.497820 4.736508 4.539456 1.776682 37 H 9.097653 2.479703 4.891960 4.857303 1.774825 38 H 8.616253 4.034446 2.553442 3.474543 3.463090 39 H 10.468841 4.281072 4.507419 4.623637 3.497849 40 H 13.900807 4.514714 6.141008 4.682630 6.493145 41 H 12.953328 5.773582 6.576040 6.170917 5.545576 42 H 11.793682 4.750619 3.640973 2.545058 6.731803 43 H 6.630671 5.161703 4.657648 5.256102 5.930988 44 H 11.100938 6.907149 4.770754 5.186337 7.115282 45 H 4.585071 6.837367 5.980149 7.034223 6.637948 46 H 4.601957 5.569611 4.236478 5.782426 3.917435 47 H 2.672986 8.953390 7.704727 9.042214 8.149797 48 H 2.675109 8.045877 6.466947 8.128953 6.150948 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805639 0.000000 39 H 3.106216 4.656192 2.418284 0.000000 40 H 5.015897 6.213986 6.027258 4.947688 0.000000 41 H 4.496416 6.265198 4.757439 2.498574 4.295687 42 H 6.249196 7.040894 4.525794 5.268851 4.283311 43 H 6.834161 5.632782 6.630875 8.308572 9.340942 44 H 7.179360 8.307597 3.721482 4.599623 6.795829 45 H 7.954330 6.668981 7.476450 9.284420 11.194583 46 H 5.593585 5.068805 4.187062 5.924865 9.419184 47 H 9.702686 8.500482 8.802314 10.710311 13.280687 48 H 7.897309 7.324997 6.270122 7.989276 11.843304 41 42 43 44 45 41 H 0.000000 42 H 6.057122 0.000000 43 H 10.454127 7.573264 0.000000 44 H 5.576985 4.162660 9.346188 0.000000 45 H 11.632316 9.326095 2.300800 10.309556 0.000000 46 H 8.412644 7.795493 4.762600 7.312939 4.292191 47 H 13.167651 11.193201 4.724829 11.460929 2.458079 48 H 10.446748 9.977063 6.318503 8.879643 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832795 0.0629482 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0790422379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0368586843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2848 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1276 573. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000072 -0.000001567 -0.000000978 2 9 0.000000026 -0.000000966 -0.000000446 3 9 -0.000000024 0.000000761 -0.000000370 4 8 0.000000021 0.000000709 0.000000201 5 7 -0.000000122 -0.000000325 0.000001055 6 7 -0.000000098 -0.000000083 -0.000000444 7 7 0.000000112 0.000000274 0.000001689 8 7 0.000000114 -0.000000191 0.000002200 9 7 -0.000000158 0.000000903 0.000000578 10 6 -0.000000015 0.000000106 -0.000000058 11 6 0.000000037 -0.000000093 -0.000000836 12 6 0.000000035 -0.000000509 0.000000496 13 6 -0.000000011 0.000000210 -0.000000132 14 6 0.000000014 0.000000478 -0.000001323 15 6 0.000000024 -0.000000481 -0.000000700 16 6 -0.000000026 -0.000000328 -0.000000304 17 6 0.000000032 0.000000958 -0.000000009 18 6 0.000000006 -0.000000681 -0.000000566 19 6 0.000000019 -0.000000104 -0.000000420 20 6 -0.000000118 0.000001090 -0.000000132 21 6 0.000000037 -0.000000878 0.000001474 22 6 0.000000006 -0.000001238 -0.000000675 23 6 0.000000018 0.000000563 -0.000000295 24 6 0.000000097 -0.000000339 -0.000000291 25 6 -0.000000110 -0.000000018 0.000001954 26 6 -0.000000012 -0.000000647 -0.000000466 27 6 -0.000000023 0.000000426 0.000000008 28 6 -0.000000096 -0.000000479 -0.000000079 29 6 -0.000000122 0.000000778 0.000000182 30 6 -0.000000135 0.000000320 0.000000183 31 6 0.000000384 0.000000760 0.000000143 32 1 0.000000027 -0.000000610 -0.000000995 33 1 0.000000016 -0.000000643 0.000000657 34 1 -0.000000005 -0.000001050 0.000000274 35 1 -0.000000031 0.000000895 -0.000001125 36 1 -0.000000023 0.000000704 -0.000001414 37 1 0.000000003 0.000000292 -0.000001890 38 1 -0.000000066 0.000000691 0.000000714 39 1 -0.000000004 0.000001398 0.000000075 40 1 0.000000020 -0.000000556 -0.000000558 41 1 -0.000000031 0.000001688 -0.000000051 42 1 0.000000002 -0.000001214 0.000001261 43 1 0.000000048 -0.000001785 -0.000000684 44 1 -0.000000018 0.000000654 0.000002511 45 1 0.000000048 -0.000001255 -0.000000630 46 1 -0.000000016 0.000000750 0.000000059 47 1 0.000000059 -0.000000701 -0.000000263 48 1 -0.000000014 0.000001334 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002511 RMS 0.000000708 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 0.000000061 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -3.64D-11 DEPred=-2.46D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00262 0.00381 0.00419 0.00497 0.00579 Eigenvalues --- 0.00650 0.01112 0.01243 0.01531 0.01715 Eigenvalues --- 0.01786 0.01845 0.01973 0.02011 0.02105 Eigenvalues --- 0.02150 0.02165 0.02179 0.02184 0.02196 Eigenvalues --- 0.02214 0.02229 0.02239 0.02251 0.02277 Eigenvalues --- 0.02285 0.02293 0.02368 0.02444 0.02497 Eigenvalues --- 0.02528 0.03046 0.03447 0.03904 0.04816 Eigenvalues --- 0.05050 0.05160 0.05422 0.05604 0.05686 Eigenvalues --- 0.05774 0.06196 0.06496 0.06998 0.08039 Eigenvalues --- 0.08286 0.08443 0.09251 0.09684 0.12358 Eigenvalues --- 0.13497 0.14286 0.15277 0.15682 0.15731 Eigenvalues --- 0.15911 0.15973 0.15988 0.15995 0.16005 Eigenvalues --- 0.16025 0.16041 0.16125 0.16530 0.16924 Eigenvalues --- 0.17640 0.19274 0.21087 0.21748 0.21927 Eigenvalues --- 0.22496 0.22801 0.22879 0.23584 0.23820 Eigenvalues --- 0.24244 0.24305 0.24554 0.24888 0.25290 Eigenvalues --- 0.25667 0.25905 0.26518 0.27035 0.27237 Eigenvalues --- 0.28350 0.29228 0.29886 0.31401 0.31449 Eigenvalues --- 0.32485 0.33144 0.34008 0.34093 0.34431 Eigenvalues --- 0.34572 0.34645 0.34832 0.34857 0.35290 Eigenvalues --- 0.35424 0.35494 0.35531 0.35642 0.35656 Eigenvalues --- 0.35769 0.35944 0.36138 0.36359 0.36767 Eigenvalues --- 0.37533 0.38994 0.41801 0.42557 0.42848 Eigenvalues --- 0.43036 0.44016 0.44278 0.45970 0.46314 Eigenvalues --- 0.46812 0.47185 0.47544 0.47861 0.48462 Eigenvalues --- 0.48930 0.49537 0.49803 0.50873 0.51691 Eigenvalues --- 0.53071 0.53595 0.55242 0.56350 0.61212 Eigenvalues --- 0.63827 0.67744 1.28275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-8.88262964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62188325D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 -0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 0.00000 0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 -0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 -0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 -0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24924 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 -0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.09243 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0.00001 0.02639 D103 0.01007 -0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13141 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D106 -0.00903 -0.00000 0.00000 -0.00000 -0.00000 -0.00903 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13440 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D110 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12247 0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01229 -0.00000 0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.429837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719803 2.594758 2 9 0 -3.548489 -0.954804 1.778552 3 9 0 -6.994558 -0.945018 -1.382928 4 8 0 -0.814693 0.222513 -1.278060 5 7 0 -2.097884 2.014382 0.698520 6 7 0 1.549794 -1.063115 0.252819 7 7 0 -1.832598 2.723041 -0.422986 8 7 0 -3.638027 3.568479 0.633303 9 7 0 8.612087 1.019876 -1.665120 10 6 0 -1.509657 -0.228824 -0.144041 11 6 0 -0.881559 -1.592091 0.276934 12 6 0 -1.347297 0.810965 0.992356 13 6 0 -2.997375 -0.431854 -0.467386 14 6 0 -0.813261 -2.562964 -0.906217 15 6 0 0.483061 -1.423785 0.893566 16 6 0 -3.942577 -0.781181 0.494784 17 6 0 -3.470322 -0.266450 -1.769000 18 6 0 2.649728 -0.992397 1.080793 19 6 0 -5.287171 -0.959047 0.221229 20 6 0 -4.810841 -0.435687 -2.096675 21 6 0 -3.181577 2.524997 1.303339 22 6 0 2.404305 -1.311168 2.387660 23 6 0 -5.698494 -0.778876 -1.090227 24 6 0 3.943135 -0.575764 0.505423 25 6 0 -2.782744 3.642499 -0.414670 26 6 0 5.141574 -0.714052 1.215366 27 6 0 3.975114 -0.026123 -0.781476 28 6 0 6.343803 -0.303522 0.662308 29 6 0 5.172742 0.385797 -1.344563 30 6 0 6.363242 0.250472 -0.622571 31 6 0 7.607101 0.675968 -1.200089 32 1 0 -1.539531 -2.010891 1.044106 33 1 0 -0.290281 1.069737 1.080891 34 1 0 -1.704987 0.422730 1.945106 35 1 0 -0.146091 -2.170572 -1.674212 36 1 0 -1.805683 -2.709254 -1.339286 37 1 0 -0.434521 -3.532006 -0.572707 38 1 0 -0.992995 1.173712 -1.371749 39 1 0 -2.753583 -0.004846 -2.537707 40 1 0 -5.985370 -1.226343 1.003918 41 1 0 -5.166867 -0.304955 -3.111179 42 1 0 -3.589723 2.111700 2.214329 43 1 0 3.087512 -1.316135 3.223776 44 1 0 -2.853350 4.391682 -1.189665 45 1 0 5.144385 -1.158083 2.204934 46 1 0 3.046639 0.073500 -1.331387 47 1 0 7.268791 -0.414986 1.216567 48 1 0 5.191232 0.813361 -2.340662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441146 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606287 4.266449 6.290060 0.000000 5 N 5.064308 3.476606 6.088340 2.960446 0.000000 6 N 2.560557 5.322789 8.700320 3.096325 4.793244 7 N 5.959250 4.617098 6.404840 2.831946 1.352904 8 N 7.145857 4.666873 5.975211 4.777029 2.188952 9 N 9.352718 12.792101 15.732381 9.468357 11.012689 10 C 3.850668 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126262 6.367307 2.390661 3.829338 12 C 3.656347 2.929384 6.373147 2.405147 1.448424 13 C 5.007425 2.370958 4.132677 2.418571 2.855256 14 C 3.925537 4.156397 6.407295 2.810187 5.017722 15 C 1.747183 4.154099 7.831119 3.018348 4.303523 16 C 5.225524 1.354072 3.587092 3.732831 3.355529 17 C 6.241888 3.614563 3.609674 2.744534 3.629660 18 C 2.536185 6.237482 9.954115 4.363761 5.632644 19 C 6.530948 2.334156 2.342795 4.862818 4.386414 20 C 7.387519 4.108576 2.353183 4.131895 4.601749 21 C 5.927827 3.531213 5.813420 4.191322 1.341984 22 C 1.717087 5.994478 10.133608 5.113866 5.846553 23 C 7.486024 3.589340 1.339051 4.988945 4.895539 24 C 3.984183 7.608480 11.105645 5.143442 6.575717 25 C 7.091361 5.150901 6.302556 4.039180 2.087820 26 C 4.712211 8.711621 12.413306 6.524680 7.753788 27 C 4.967128 8.001300 11.024510 4.821895 6.575360 28 C 6.085796 9.976353 13.509493 7.435443 8.754204 29 C 6.286274 9.360071 12.239923 5.990031 7.725832 30 C 6.763709 10.269397 13.432727 7.207858 8.743416 31 C 8.195598 11.660999 14.692496 8.434353 9.979118 32 H 2.780059 2.385508 6.064973 3.302414 4.078482 33 H 3.339818 3.898900 7.421386 2.560751 2.075089 34 H 3.322168 2.307345 6.397352 3.349852 2.059539 35 H 4.385123 4.997598 6.963356 2.516112 5.191646 36 H 4.794211 3.979495 5.480771 3.095329 5.152744 37 H 3.836499 4.676237 7.098101 3.839071 5.928340 38 H 5.209775 4.580997 6.364582 0.972290 2.492694 39 H 6.446284 4.490477 4.494809 2.323294 3.870450 40 H 6.937737 2.571416 2.606653 5.834596 5.070317 41 H 8.340409 5.191427 2.595570 4.751838 5.414036 42 H 5.801176 3.097588 5.820369 4.844234 2.129021 43 H 2.454609 6.801158 11.090878 6.153143 6.660150 44 H 8.040668 6.154546 6.757760 4.641756 3.128502 45 H 4.447794 8.705699 12.659861 7.039027 8.048868 46 H 4.889539 7.363752 10.092853 3.864575 5.861200 47 H 6.789967 10.845312 14.507978 8.483648 9.690449 48 H 7.106661 9.822273 12.349195 6.127753 7.988134 6 7 8 9 10 6 N 0.000000 7 N 5.121744 0.000000 8 N 6.964906 2.256122 0.000000 9 N 7.608766 10.655285 12.721769 0.000000 10 C 3.195901 2.982551 4.421960 10.311287 0.000000 11 C 2.488348 4.473782 5.861450 10.036097 1.558917 12 C 3.528772 2.427909 3.602810 10.309954 1.548845 13 C 4.646928 3.363337 4.198168 11.761025 1.535929 14 C 3.029347 5.405035 6.924162 10.111867 2.552272 15 C 1.295593 4.928666 6.478719 8.865632 2.544698 16 C 5.504923 4.192122 4.362509 12.865791 2.575324 17 C 5.470282 3.664825 4.528340 12.151132 2.546785 18 C 1.378548 6.013075 7.780598 6.865785 4.402698 19 C 6.837830 5.089878 4.836111 14.165585 3.864745 20 C 6.809660 4.652820 4.986143 13.508513 3.841014 21 C 6.030257 2.199809 1.321420 12.254290 3.531819 22 C 2.312848 6.490448 7.962317 7.771445 4.785403 23 C 7.377144 5.258687 5.110340 14.434637 4.329455 24 C 2.455484 6.715888 8.640898 5.390402 5.502283 25 C 6.431114 1.322214 1.354708 11.759420 4.084254 26 C 3.734866 7.945871 9.785717 4.831994 6.806050 27 C 2.833248 6.435521 8.537135 4.834921 5.525408 28 C 4.871056 8.785868 10.706548 3.509047 7.895101 29 C 4.216246 7.442231 9.574501 3.511966 6.817146 30 C 5.065679 8.563015 10.611870 2.595417 7.901979 31 C 6.467326 9.690320 11.755034 1.159536 9.222210 32 H 3.326912 4.964712 5.975100 10.935301 2.142043 33 H 2.936091 2.715475 4.201363 9.316395 2.161851 34 H 3.957925 3.303873 3.918317 10.946795 2.197092 35 H 2.795699 5.325159 7.103164 9.321197 2.823317 36 H 4.062487 5.509097 6.830704 11.069892 2.769255 37 H 3.273289 6.411134 7.882499 10.185976 3.500097 38 H 3.756114 2.001376 4.092840 9.610792 1.934248 39 H 5.236986 3.572342 4.858621 11.445083 2.706872 40 H 7.574265 5.905862 5.351420 15.008499 4.727035 41 H 7.550154 5.245235 5.600177 13.917824 4.710083 42 H 6.351504 3.227485 2.150391 12.850150 3.920030 43 H 3.354874 7.336300 8.706485 7.738164 5.801586 44 H 7.157041 2.100975 2.148626 11.960408 4.924217 45 H 4.091559 8.405199 10.096592 5.634339 7.117407 46 H 2.458078 5.626030 7.794847 5.655193 4.718160 47 H 5.835735 9.765788 11.626128 3.488179 8.885216 48 H 4.848440 7.527186 9.715500 3.493030 7.128338 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908091 3.082947 0.000000 15 C 1.506900 2.890342 3.866465 2.493471 0.000000 16 C 3.174093 3.085123 1.393272 3.863958 4.489792 17 C 3.555961 3.645976 1.394717 3.616399 4.904887 18 C 3.670941 4.385904 5.882248 4.290359 2.217114 19 C 4.451209 4.387503 2.448527 4.884624 5.827829 20 C 4.733978 4.805455 2.437880 4.682216 6.159812 21 C 4.826386 2.529663 3.451428 6.031451 5.402810 22 C 3.915480 4.530435 6.172733 4.771724 2.436427 23 C 5.072802 5.079140 2.793635 5.204069 6.524030 24 C 4.935869 5.490792 7.009833 5.344623 3.583561 25 C 5.611929 3.472436 4.080343 6.529032 6.167998 26 C 6.158712 6.669397 8.315876 6.586323 4.723243 27 C 5.211502 5.672324 6.991343 5.420300 4.117483 28 C 7.349475 7.778435 9.410117 7.667393 5.971330 29 C 6.572355 6.939227 8.257652 6.687269 5.502447 30 C 7.529362 7.897757 9.386736 7.713500 6.299075 31 C 8.909715 9.219885 10.687330 9.026601 7.716495 32 H 1.094018 2.828870 2.627409 2.153140 2.111453 33 H 2.842760 1.091827 3.461257 4.173562 2.617403 34 H 2.742324 1.089221 2.867177 4.223694 3.050067 35 H 2.163913 4.176487 3.550971 1.090368 2.747182 36 H 2.171226 4.247189 2.714202 1.092635 3.446216 37 H 2.164487 4.705739 4.023712 1.092572 2.726996 38 H 3.221838 2.417873 2.722729 3.769850 3.749318 39 H 3.734437 3.886455 2.127910 3.601469 4.925737 40 H 5.168285 5.065815 3.424042 5.673261 6.472384 41 H 5.612476 5.716064 3.422344 5.377206 7.015087 42 H 4.980535 2.865938 3.743279 6.268895 5.552624 43 H 4.951116 5.401048 7.171644 5.816137 3.496374 44 H 6.468725 4.455439 4.879439 7.253234 7.020765 45 H 6.341731 6.891258 8.599824 6.866331 4.849560 46 H 4.559784 5.024969 6.126336 4.693670 3.710016 47 H 8.288346 8.705757 10.403372 8.627837 6.867906 48 H 7.036816 7.339031 8.491938 7.036415 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621669 6.789943 0.000000 19 C 1.383619 2.782381 7.983378 0.000000 20 C 2.754798 1.390326 8.128119 2.423525 0.000000 21 C 3.487649 4.161107 6.813641 4.212249 4.793772 22 C 6.644304 7.271898 1.367388 7.998513 8.540144 23 C 2.365483 2.384967 8.628542 1.386205 1.385151 24 C 7.888394 7.760671 1.475648 9.242631 9.133600 25 C 4.662753 4.193668 7.295919 5.277380 4.855299 26 C 9.112933 9.125324 2.510953 10.478886 10.492744 27 C 8.055357 7.514484 2.481609 9.362995 8.893284 28 C 10.298827 10.110870 3.780988 11.657780 11.491543 29 C 9.371983 8.678025 3.761300 10.661617 10.045519 30 C 10.417423 9.913652 4.270406 11.743384 11.291765 31 C 11.763967 11.131985 5.706260 13.075001 12.499797 32 H 2.754736 3.832049 4.311446 3.978481 4.800755 33 H 4.136265 4.474364 3.591107 5.461125 5.727015 34 H 2.925688 4.169648 4.659738 4.208694 5.169063 35 H 4.587837 3.832124 4.098140 5.611701 4.994817 36 H 3.412857 2.987134 5.353042 4.197522 3.843660 37 H 4.583997 4.616390 4.323918 5.549654 5.573316 38 H 4.000699 2.892926 4.896573 5.052345 4.206143 39 H 3.348493 1.083080 6.577581 3.865397 2.147661 40 H 2.151835 3.864705 8.638609 1.082374 3.408568 41 H 3.837791 2.163606 8.896312 3.398124 1.083080 42 H 3.383801 4.640772 7.060529 4.035253 5.154132 43 H 7.560140 8.308720 2.211071 8.903825 9.563805 44 H 5.548180 4.734392 8.026653 6.045196 5.287526 45 H 9.254164 9.528921 2.741251 10.620361 10.868865 46 H 7.274237 6.540478 2.666888 8.539857 7.911065 47 H 11.240544 11.147386 4.656993 12.607096 12.525794 48 H 9.695812 8.747302 4.628861 10.931680 10.082714 21 22 23 24 25 21 C 0.000000 22 C 6.862505 0.000000 23 C 4.793705 8.833708 0.000000 24 C 7.811076 2.540007 9.774885 0.000000 25 C 2.087925 7.700477 5.339151 7.992357 0.000000 26 C 8.931629 3.037016 11.082736 1.399785 9.188654 27 C 7.878635 3.763271 9.707763 1.399728 7.698181 28 C 9.957123 4.417221 12.178435 2.421144 10.001242 29 C 9.021208 4.947063 10.936404 2.420534 8.646419 30 C 9.999308 5.212811 12.114609 2.794988 9.756954 31 C 11.228607 6.624933 13.385346 4.230868 10.833562 32 H 4.830921 4.224759 4.834275 5.692925 5.969458 33 H 3.244512 3.825852 6.113910 4.578280 3.881776 34 H 2.647963 4.482023 5.158024 5.913625 4.134854 35 H 6.334693 4.872566 5.753872 4.900611 6.506165 36 H 6.022784 5.793856 4.352283 6.403408 6.492636 37 H 6.910365 4.664207 5.962966 5.391253 7.550672 38 H 3.711059 5.643530 5.102311 5.563257 3.195953 39 H 4.619190 7.250484 3.371472 7.377847 4.220339 40 H 4.692916 8.503446 2.160549 9.962278 5.997902 41 H 5.606957 9.411288 2.142773 9.805370 5.342059 42 H 1.080417 6.904668 4.870569 8.178434 3.147411 43 H 7.598937 1.079762 9.802713 2.944432 8.502132 44 H 3.131663 8.541820 5.902491 8.587261 1.080221 45 H 9.148748 2.750430 11.338868 2.161118 9.630539 46 H 7.193211 4.020101 8.789884 2.144556 6.896364 47 H 10.856390 5.083092 13.175895 3.404638 10.961636 48 H 9.290444 5.885373 11.076323 3.404058 8.677428 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786374 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807957 6.138678 8.075137 7.516945 8.387217 33 H 5.718831 4.781518 6.787645 6.016246 6.916817 34 H 6.978552 6.316587 8.182667 7.624070 8.468705 35 H 6.199235 4.730747 7.145903 5.910471 7.024160 36 H 7.666254 6.397496 8.729722 7.633988 8.718084 37 H 6.498531 5.637347 7.608814 6.883774 7.779409 38 H 6.920242 5.144913 7.755528 6.215936 7.451702 39 H 8.770521 6.954147 9.648406 8.025137 9.319305 40 H 11.140738 10.190163 12.368380 11.515982 12.542515 41 H 11.187059 9.438277 12.113411 10.512163 11.808687 42 H 9.231378 8.412604 10.340068 9.613805 10.515403 43 H 2.935198 4.300467 4.264966 5.302309 5.289523 44 H 9.786291 8.143190 10.491061 8.971580 10.120118 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793696 0.000000 33 H 8.229614 3.324492 0.000000 34 H 9.832159 2.600325 1.779572 0.000000 35 H 8.272820 3.058827 4.255700 4.717503 0.000000 36 H 10.003979 2.497820 4.736504 4.539460 1.776682 37 H 9.097710 2.479702 4.891955 4.857304 1.774826 38 H 8.616197 4.034446 2.553442 3.474541 3.463086 39 H 10.468834 4.281066 4.507420 4.623634 3.497857 40 H 13.900781 4.514712 6.141006 4.682624 6.493161 41 H 12.953328 5.773576 6.576041 6.170912 5.545592 42 H 11.793576 4.750629 3.640973 2.545060 6.731806 43 H 6.630666 5.161702 4.657663 5.256110 5.930981 44 H 11.100795 6.907155 4.770751 5.186338 7.115280 45 H 4.585072 6.837363 5.980154 7.034229 6.637924 46 H 4.601958 5.569615 4.236344 5.782328 3.917514 47 H 2.672986 8.953390 7.704698 9.042191 8.149794 48 H 2.675109 8.045882 6.466818 8.128851 6.151018 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967233 4.805636 0.000000 39 H 3.106211 4.656192 2.418290 0.000000 40 H 5.015917 6.213997 6.027261 4.947688 0.000000 41 H 4.496422 6.265205 4.757445 2.498575 4.295687 42 H 6.249206 7.040901 4.525790 5.268847 4.283312 43 H 6.834155 5.632769 6.630892 8.308583 9.340933 44 H 7.179365 8.307598 3.721479 4.599633 6.795849 45 H 7.954311 6.668958 7.476454 9.284422 11.194577 46 H 5.593640 5.068900 4.186972 5.924856 9.419153 47 H 9.702686 8.500490 8.802297 10.710311 13.280674 48 H 7.897365 7.325092 6.270032 7.989266 11.843270 41 42 43 44 45 41 H 0.000000 42 H 6.057115 0.000000 43 H 10.454133 7.573275 0.000000 44 H 5.577004 4.162660 9.346201 0.000000 45 H 11.632317 9.326104 2.300815 10.309556 0.000000 46 H 8.412644 7.795362 4.762590 7.312773 4.292190 47 H 13.167652 11.193167 4.724834 11.460878 2.458081 48 H 10.446747 9.976913 6.318493 8.879440 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832782 0.0629488 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0802229419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0380393928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3210 2881. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2629 2116. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000100 -0.000001574 -0.000001198 2 9 0.000000035 -0.000000981 -0.000000355 3 9 0.000000008 0.000000748 -0.000000368 4 8 0.000000159 0.000000727 0.000000311 5 7 -0.000000630 -0.000000185 0.000001208 6 7 -0.000000268 -0.000000169 -0.000000413 7 7 0.000000610 0.000000486 0.000001515 8 7 0.000000418 -0.000000641 0.000002621 9 7 -0.000000220 0.000000784 0.000000600 10 6 -0.000000197 0.000000159 -0.000000117 11 6 0.000000073 0.000000018 -0.000000932 12 6 0.000000199 -0.000000657 0.000000465 13 6 -0.000000014 0.000000261 -0.000000205 14 6 -0.000000001 0.000000480 -0.000001353 15 6 -0.000000049 -0.000000470 -0.000000495 16 6 -0.000000085 -0.000000302 -0.000000441 17 6 0.000000177 0.000000961 0.000000164 18 6 0.000000111 -0.000000816 -0.000000589 19 6 0.000000043 -0.000000104 -0.000000416 20 6 -0.000000223 0.000001012 -0.000000124 21 6 -0.000000195 -0.000000633 0.000001447 22 6 -0.000000109 -0.000001079 -0.000000535 23 6 0.000000000 0.000000547 -0.000000296 24 6 0.000000269 -0.000000401 -0.000000240 25 6 -0.000000348 -0.000000256 0.000001828 26 6 0.000000124 -0.000000491 -0.000000518 27 6 0.000000072 0.000000488 -0.000000130 28 6 -0.000000254 -0.000000385 -0.000000358 29 6 0.000000248 0.000000681 0.000000339 30 6 -0.000000065 0.000000338 0.000000054 31 6 0.000000095 0.000000745 0.000000294 32 1 0.000000069 -0.000000658 -0.000000934 33 1 0.000000097 -0.000000629 0.000000669 34 1 -0.000000046 -0.000000979 0.000000200 35 1 -0.000000059 0.000000870 -0.000001095 36 1 -0.000000019 0.000000693 -0.000001431 37 1 0.000000003 0.000000279 -0.000001914 38 1 -0.000000143 0.000000719 0.000000685 39 1 -0.000000017 0.000001457 0.000000073 40 1 0.000000035 -0.000000568 -0.000000596 41 1 -0.000000037 0.000001694 -0.000000080 42 1 0.000000062 -0.000001166 0.000001129 43 1 0.000000085 -0.000001764 -0.000000650 44 1 -0.000000011 0.000000686 0.000002454 45 1 0.000000026 -0.000001219 -0.000000508 46 1 -0.000000091 0.000000727 0.000000011 47 1 0.000000003 -0.000000677 -0.000000230 48 1 -0.000000042 0.000001243 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002621 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000596 RMS 0.000000098 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 200 252 DE= 1.82D-12 DEPred=-3.43D-11 R=-5.30D-02 Trust test=-5.30D-02 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00262 0.00361 0.00389 0.00497 0.00570 Eigenvalues --- 0.00644 0.01113 0.01240 0.01531 0.01703 Eigenvalues --- 0.01786 0.01845 0.01973 0.02012 0.02105 Eigenvalues --- 0.02150 0.02165 0.02179 0.02183 0.02196 Eigenvalues --- 0.02214 0.02231 0.02239 0.02252 0.02277 Eigenvalues --- 0.02285 0.02294 0.02368 0.02438 0.02497 Eigenvalues --- 0.02527 0.03046 0.03454 0.03908 0.04815 Eigenvalues --- 0.05046 0.05160 0.05429 0.05604 0.05686 Eigenvalues --- 0.05775 0.06217 0.06497 0.07001 0.08034 Eigenvalues --- 0.08286 0.08466 0.09251 0.09901 0.12375 Eigenvalues --- 0.13504 0.14296 0.15277 0.15683 0.15733 Eigenvalues --- 0.15912 0.15974 0.15988 0.15996 0.16005 Eigenvalues --- 0.16026 0.16043 0.16132 0.16547 0.16931 Eigenvalues --- 0.17648 0.19276 0.21015 0.21728 0.21926 Eigenvalues --- 0.22495 0.22802 0.22890 0.23602 0.23821 Eigenvalues --- 0.24242 0.24297 0.24553 0.24888 0.25296 Eigenvalues --- 0.25671 0.25907 0.26524 0.27037 0.27239 Eigenvalues --- 0.28359 0.29249 0.29899 0.31401 0.31455 Eigenvalues --- 0.32489 0.33144 0.34009 0.34092 0.34434 Eigenvalues --- 0.34573 0.34649 0.34832 0.34857 0.35290 Eigenvalues --- 0.35424 0.35494 0.35531 0.35642 0.35656 Eigenvalues --- 0.35774 0.35956 0.36146 0.36362 0.36780 Eigenvalues --- 0.37618 0.38996 0.41804 0.42561 0.42900 Eigenvalues --- 0.43039 0.44015 0.44294 0.45986 0.46316 Eigenvalues --- 0.46813 0.47194 0.47546 0.47860 0.48558 Eigenvalues --- 0.48935 0.49576 0.49819 0.51056 0.51695 Eigenvalues --- 0.53158 0.53594 0.55245 0.56350 0.61208 Eigenvalues --- 0.63863 0.68383 1.28398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.29900097D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61940944D-03 Quartic linear search produced a step of -0.52285. Iteration 1 RMS(Cart)= 0.00003210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 -0.00000 -0.00000 2.44832 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 -0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06466 0.00000 -0.00000 0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.115171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719765 2.594763 2 9 0 -3.548496 -0.954815 1.778542 3 9 0 -6.994546 -0.945042 -1.382958 4 8 0 -0.814692 0.222543 -1.278045 5 7 0 -2.097911 2.014385 0.698543 6 7 0 1.549801 -1.063104 0.252819 7 7 0 -1.832633 2.723054 -0.422959 8 7 0 -3.638071 3.568464 0.633336 9 7 0 8.612112 1.019803 -1.665144 10 6 0 -1.509659 -0.228808 -0.144034 11 6 0 -0.881553 -1.592074 0.276933 12 6 0 -1.347312 0.810974 0.992371 13 6 0 -2.997374 -0.431847 -0.467389 14 6 0 -0.813249 -2.562940 -0.906223 15 6 0 0.483065 -1.423764 0.893568 16 6 0 -3.942578 -0.781189 0.494773 17 6 0 -3.470314 -0.266439 -1.769004 18 6 0 2.649734 -0.992381 1.080794 19 6 0 -5.287169 -0.959064 0.221209 20 6 0 -4.810830 -0.435687 -2.096689 21 6 0 -3.181609 2.524983 1.303365 22 6 0 2.404307 -1.311135 2.387664 23 6 0 -5.698486 -0.778889 -1.090248 24 6 0 3.943145 -0.575763 0.505420 25 6 0 -2.782791 3.642500 -0.414637 26 6 0 5.141579 -0.714029 1.215375 27 6 0 3.975132 -0.026160 -0.781496 28 6 0 6.343812 -0.303518 0.662311 29 6 0 5.172764 0.385742 -1.344588 30 6 0 6.363260 0.250436 -0.622585 31 6 0 7.607122 0.675912 -1.200108 32 1 0 -1.539523 -2.010882 1.044103 33 1 0 -0.290298 1.069755 1.080911 34 1 0 -1.705000 0.422729 1.945118 35 1 0 -0.146082 -2.170539 -1.674216 36 1 0 -1.805670 -2.709235 -1.339292 37 1 0 -0.434502 -3.531981 -0.572718 38 1 0 -0.993007 1.173740 -1.371732 39 1 0 -2.753574 -0.004824 -2.537706 40 1 0 -5.985371 -1.226371 1.003893 41 1 0 -5.166851 -0.304952 -3.111194 42 1 0 -3.589750 2.111677 2.214353 43 1 0 3.087512 -1.316096 3.223781 44 1 0 -2.853405 4.391687 -1.189628 45 1 0 5.144384 -1.158029 2.204956 46 1 0 3.046661 0.073448 -1.331415 47 1 0 7.268796 -0.414966 1.216579 48 1 0 5.191260 0.813275 -2.340699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606275 4.266449 6.290060 0.000000 5 N 5.064291 3.476600 6.088340 2.960448 0.000000 6 N 2.560557 5.322800 8.700320 3.096330 4.793267 7 N 5.959235 4.617090 6.404832 2.831948 1.352905 8 N 7.145838 4.666860 5.975207 4.777032 2.188951 9 N 9.352719 12.792127 15.732388 9.468374 11.012757 10 C 3.850660 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367305 2.390661 3.829337 12 C 3.656331 2.929384 6.373149 2.405146 1.448424 13 C 5.007421 2.370958 4.132677 2.418572 2.855254 14 C 3.925545 4.156394 6.407286 2.810190 5.017722 15 C 1.747183 4.154104 7.831119 3.018344 4.303527 16 C 5.225524 1.354072 3.587092 3.732832 3.355525 17 C 6.241883 3.614563 3.609674 2.744535 3.629660 18 C 2.536185 6.237493 9.954117 4.363761 5.632663 19 C 6.530950 2.334156 2.342795 4.862819 4.386411 20 C 7.387517 4.108576 2.353183 4.131896 4.601750 21 C 5.927807 3.531203 5.813423 4.191325 1.341984 22 C 1.717087 5.994486 10.133610 5.113858 5.846553 23 C 7.486024 3.589340 1.339051 4.988946 4.895538 24 C 3.984183 7.608496 11.105648 5.143447 6.575753 25 C 7.091345 5.150888 6.302545 4.039182 2.087819 26 C 4.712211 8.711633 12.413309 6.524682 7.753810 27 C 4.967130 8.001324 11.024516 4.821911 6.575424 28 C 6.085795 9.976369 13.509496 7.435449 8.754238 29 C 6.286276 9.360097 12.239930 5.990049 7.725903 30 C 6.763710 10.269419 13.432733 7.207871 8.743473 31 C 8.195599 11.661023 14.692503 8.434368 9.979182 32 H 2.780060 2.385509 6.064975 3.302414 4.078478 33 H 3.339801 3.898901 7.421388 2.560748 2.075089 34 H 3.322152 2.307348 6.397357 3.349851 2.059538 35 H 4.385130 4.997594 6.963342 2.516114 5.191648 36 H 4.794218 3.979488 5.480759 3.095337 5.152743 37 H 3.836512 4.676235 7.098093 3.839073 5.928339 38 H 5.209764 4.580994 6.364577 0.972290 2.492697 39 H 6.446278 4.490477 4.494808 2.323296 3.870453 40 H 6.937740 2.571416 2.606653 5.834596 5.070313 41 H 8.340406 5.191427 2.595570 4.751839 5.414038 42 H 5.801156 3.097581 5.820379 4.844236 2.129021 43 H 2.454608 6.801165 11.090880 6.153133 6.660146 44 H 8.040652 6.154533 6.757743 4.641759 3.128502 45 H 4.447793 8.705705 12.659863 7.039025 8.048872 46 H 4.889541 7.363780 10.092860 3.864599 5.861279 47 H 6.789966 10.845324 14.507981 8.483652 9.690475 48 H 7.106664 9.822303 12.349203 6.127777 7.988221 6 7 8 9 10 6 N 0.000000 7 N 5.121769 0.000000 8 N 6.964929 2.256122 0.000000 9 N 7.608766 10.655364 12.721858 0.000000 10 C 3.195910 2.982549 4.421959 10.311308 0.000000 11 C 2.488347 4.473782 5.861448 10.036097 1.558917 12 C 3.528792 2.427909 3.602809 10.310002 1.548845 13 C 4.646933 3.363331 4.198164 11.761041 1.535929 14 C 3.029338 5.405036 6.924159 10.111846 2.552272 15 C 1.295593 4.928671 6.478721 8.865632 2.544698 16 C 5.504929 4.192114 4.362500 12.865810 2.575324 17 C 5.470283 3.664820 4.528340 12.151141 2.546784 18 C 1.378549 6.013097 7.780618 6.865786 4.402704 19 C 6.837834 5.089868 4.836102 14.165601 3.864745 20 C 6.809660 4.652814 4.986143 13.508518 3.841014 21 C 6.030278 2.199810 1.321420 12.254366 3.531819 22 C 2.312848 6.490449 7.962317 7.771446 4.785400 23 C 7.377145 5.258679 5.110336 14.434647 4.329455 24 C 2.455484 6.715928 8.640939 5.390402 5.502294 25 C 6.431139 1.322214 1.354708 11.759512 4.084252 26 C 3.734868 7.945898 9.785743 4.831994 6.806056 27 C 2.833247 6.435593 8.537209 4.834921 5.525429 28 C 4.871057 8.785909 10.706591 3.509047 7.895112 29 C 4.216245 7.442312 9.574587 3.511966 6.817168 30 C 5.065679 8.563080 10.611940 2.595417 7.901996 31 C 6.467327 9.690393 11.755116 1.159536 9.222230 32 H 3.326911 4.964709 5.975094 10.935299 2.142043 33 H 2.936118 2.715477 4.201364 9.316449 2.161850 34 H 3.957942 3.303872 3.918315 10.946840 2.197092 35 H 2.795692 5.325162 7.103164 9.321176 2.823317 36 H 4.062481 5.509097 6.830700 11.069873 2.769256 37 H 3.273274 6.411135 7.882496 10.185939 3.500098 38 H 3.756129 2.001379 4.092844 9.610832 1.934248 39 H 5.236985 3.572339 4.858625 11.445088 2.706872 40 H 7.574271 5.905853 5.351409 15.008516 4.727035 41 H 7.550151 5.245230 5.600180 13.917825 4.710083 42 H 6.351522 3.227485 2.150391 12.850220 3.920031 43 H 3.354874 7.336298 8.706481 7.738167 5.801583 44 H 7.157067 2.100975 2.148626 11.960510 4.924215 45 H 4.091562 8.405207 10.096596 5.634338 7.117409 46 H 2.458075 5.626118 7.794936 5.655194 4.718187 47 H 5.835736 9.765821 11.626162 3.488179 8.885224 48 H 4.848439 7.527287 9.715608 3.493030 7.128366 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908091 3.082943 0.000000 15 C 1.506900 2.890346 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863952 4.489795 17 C 3.555960 3.645977 1.394717 3.616394 4.904885 18 C 3.670941 4.385919 5.882252 4.290354 2.217115 19 C 4.451208 4.387504 2.448527 4.884617 5.827831 20 C 4.733977 4.805456 2.437880 4.682208 6.159810 21 C 4.826384 2.529662 3.451428 6.031449 5.402812 22 C 3.915480 4.530434 6.172733 4.771726 2.436427 23 C 5.072800 5.079142 2.793636 5.204061 6.524030 24 C 4.935869 5.490819 7.009841 5.344613 3.583562 25 C 5.611928 3.472436 4.080335 6.529030 6.168002 26 C 6.158713 6.669413 8.315881 6.586321 4.723244 27 C 5.211501 5.672373 6.991358 5.420277 4.117483 28 C 7.349476 7.778459 9.410125 7.667386 5.971330 29 C 6.572354 6.939279 8.257668 6.687244 5.502447 30 C 7.529362 7.897798 9.386749 7.713483 6.299076 31 C 8.909715 9.219930 10.687345 9.026582 7.716496 32 H 1.094018 2.828868 2.627412 2.153140 2.111452 33 H 2.842761 1.091827 3.461257 4.173566 2.617408 34 H 2.742323 1.089221 2.867180 4.223693 3.050069 35 H 2.163913 4.176489 3.550964 1.090368 2.747182 36 H 2.171227 4.247189 2.714198 1.092635 3.446216 37 H 2.164487 4.705740 4.023710 1.092572 2.726995 38 H 3.221838 2.417874 2.722725 3.769852 3.749320 39 H 3.734436 3.886456 2.127910 3.601466 4.925735 40 H 5.168285 5.065816 3.424042 5.673253 6.472387 41 H 5.612474 5.716066 3.422344 5.377198 7.015084 42 H 4.980532 2.865937 3.743283 6.268892 5.552625 43 H 4.951116 5.401045 7.171644 5.816140 3.496374 44 H 6.468724 4.455439 4.879429 7.253233 7.020769 45 H 6.341734 6.891260 8.599825 6.866338 4.849562 46 H 4.559781 5.025030 6.126354 4.693637 3.710015 47 H 8.288347 8.705775 10.403378 8.627834 6.867907 48 H 7.036814 7.339093 8.491958 7.036382 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621676 6.789943 0.000000 19 C 1.383619 2.782380 7.983384 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487645 4.161111 6.813659 4.212247 4.793777 22 C 6.644308 7.271895 1.367388 7.998517 8.540143 23 C 2.365483 2.384967 8.628544 1.386205 1.385151 24 C 7.888405 7.760674 1.475648 9.242639 9.133601 25 C 4.662741 4.193662 7.295941 5.277367 4.855291 26 C 9.112940 9.125325 2.510953 10.478892 10.492745 27 C 8.055375 7.514491 2.481609 9.363009 8.893289 28 C 10.298838 10.110872 3.780989 11.657788 11.491545 29 C 9.372003 8.678033 3.761300 10.661633 10.045524 30 C 10.417439 9.913658 4.270406 11.743397 11.291769 31 C 11.763985 11.131993 5.706261 13.075015 12.499802 32 H 2.754739 3.832051 4.311445 3.978483 4.800757 33 H 4.136266 4.474364 3.591127 5.461127 5.727015 34 H 2.925692 4.169651 4.659753 4.208698 5.169068 35 H 4.587830 3.832114 4.098136 5.611691 4.994805 36 H 3.412848 2.987130 5.353039 4.197511 3.843652 37 H 4.583993 4.616386 4.323908 5.549649 5.573309 38 H 4.000695 2.892921 4.896583 5.052340 4.206138 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864705 8.638616 1.082374 3.408568 41 H 3.837791 2.163606 8.896309 3.398124 1.083080 42 H 3.383802 4.640780 7.060545 4.035257 5.154142 43 H 7.560144 8.308717 2.211072 8.903830 9.563804 44 H 5.548166 4.734383 8.026676 6.045180 5.287514 45 H 9.254168 9.528920 2.741252 10.620364 10.868865 46 H 7.274258 6.540487 2.666888 8.539873 7.911070 47 H 11.240553 11.147388 4.656993 12.607103 12.525795 48 H 9.695835 8.747313 4.628862 10.931698 10.082721 21 22 23 24 25 21 C 0.000000 22 C 6.862504 0.000000 23 C 4.793707 8.833709 0.000000 24 C 7.811112 2.540007 9.774890 0.000000 25 C 2.087925 7.700479 5.339140 7.992400 0.000000 26 C 8.931652 3.037015 11.082740 1.399785 9.188684 27 C 7.878701 3.763273 9.707771 1.399728 7.698258 28 C 9.957159 4.417221 12.178440 2.421144 10.001288 29 C 9.021284 4.947065 10.936413 2.420534 8.646510 30 C 9.999369 5.212813 12.114617 2.794988 9.757027 31 C 11.228676 6.624934 13.385355 4.230868 10.833647 32 H 4.830915 4.224760 4.834278 5.692925 5.969453 33 H 3.244511 3.825851 6.113911 4.578314 3.881778 34 H 2.647961 4.482023 5.158029 5.913650 4.134852 35 H 6.334693 4.872569 5.753860 4.900602 6.506166 36 H 6.022780 5.793858 4.352272 6.403400 6.492633 37 H 6.910362 4.664210 5.962959 5.391233 7.550671 38 H 3.711063 5.643527 5.102306 5.563277 3.195956 39 H 4.619195 7.250479 3.371472 7.377847 4.220337 40 H 4.692912 8.503452 2.160548 9.962288 5.997887 41 H 5.606964 9.411284 2.142773 9.805369 5.342054 42 H 1.080417 6.904665 4.870578 8.178465 3.147411 43 H 7.598932 1.079762 9.802714 2.944433 8.502130 44 H 3.131663 8.541822 5.902476 8.587307 1.080221 45 H 9.148749 2.750427 11.338869 2.161118 9.630548 46 H 7.193291 4.020104 8.789894 2.144556 6.896457 47 H 10.856418 5.083091 13.175898 3.404638 10.961674 48 H 9.290537 5.885376 11.076335 3.404059 8.677540 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807957 6.138677 8.075136 7.516944 8.387216 33 H 5.718851 4.781578 6.787675 6.016308 6.916865 34 H 6.978566 6.316631 8.182689 7.624118 8.468743 35 H 6.199235 4.730720 7.145898 5.910444 7.024143 36 H 7.666253 6.397476 8.729716 7.633967 8.718069 37 H 6.498523 5.637308 7.608798 6.883732 7.779379 38 H 6.920255 5.144953 7.755549 6.215980 7.451736 39 H 8.770520 6.954151 9.648407 8.025142 9.319308 40 H 11.140746 10.190178 12.368391 11.515999 12.542530 41 H 11.187058 9.438277 12.113410 10.512164 11.808687 42 H 9.231397 8.412664 10.340100 9.613874 10.515458 43 H 2.935196 4.300471 4.264966 5.302313 5.289526 44 H 9.786324 8.143271 10.491112 8.971677 10.120198 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229667 3.324491 0.000000 34 H 9.832201 2.600322 1.779572 0.000000 35 H 8.272801 3.058827 4.255705 4.717503 0.000000 36 H 10.003961 2.497820 4.736507 4.539458 1.776682 37 H 9.097675 2.479702 4.891958 4.857303 1.774825 38 H 8.616235 4.034446 2.553443 3.474543 3.463088 39 H 10.468839 4.281068 4.507420 4.623637 3.497849 40 H 13.900797 4.514714 6.141008 4.682628 6.493151 41 H 12.953329 5.773578 6.576042 6.170917 5.545579 42 H 11.793639 4.750623 3.640972 2.545058 6.731805 43 H 6.630669 5.161703 4.657659 5.256107 5.930985 44 H 11.100888 6.907151 4.770754 5.186337 7.115281 45 H 4.585071 6.837364 5.980157 7.034229 6.637936 46 H 4.601958 5.569614 4.236418 5.782382 3.917473 47 H 2.672986 8.953389 7.704720 9.042207 8.149794 48 H 2.675109 8.045880 6.466891 8.128909 6.150981 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967236 4.805638 0.000000 39 H 3.106212 4.656190 2.418285 0.000000 40 H 5.015905 6.213991 6.027257 4.947688 0.000000 41 H 4.496415 6.265198 4.757439 2.498574 4.295687 42 H 6.249202 7.040897 4.525794 5.268855 4.283314 43 H 6.834157 5.632773 6.630887 8.308577 9.340940 44 H 7.179361 8.307598 3.721482 4.599629 6.795831 45 H 7.954319 6.668965 7.476457 9.284421 11.194582 46 H 5.593612 5.068849 4.187025 5.924861 9.419171 47 H 9.702684 8.500480 8.802314 10.710311 13.280683 48 H 7.897336 7.325039 6.270086 7.989273 11.843290 41 42 43 44 45 41 H 0.000000 42 H 6.057127 0.000000 43 H 10.454130 7.573269 0.000000 44 H 5.576994 4.162660 9.346201 0.000000 45 H 11.632316 9.326102 2.300807 10.309567 0.000000 46 H 8.412644 7.795435 4.762595 7.312870 4.292191 47 H 13.167651 11.193190 4.724831 11.460920 2.458080 48 H 10.446748 9.976998 6.318498 8.879562 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832789 0.0629484 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0793692059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0371856566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000002 0.000003 0.000000 Rot= 1.000000 -0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 813 241. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000000 -0.000001459 -0.000001011 2 9 0.000000031 -0.000000985 -0.000000410 3 9 0.000000021 0.000000740 -0.000000376 4 8 0.000000059 0.000000647 0.000000223 5 7 -0.000000410 -0.000000413 0.000001516 6 7 -0.000000250 -0.000000249 -0.000000470 7 7 0.000000453 0.000000358 0.000001272 8 7 0.000000355 -0.000000724 0.000002405 9 7 -0.000000150 0.000000810 0.000000571 10 6 -0.000000031 0.000000089 -0.000000092 11 6 0.000000060 -0.000000108 -0.000000796 12 6 0.000000159 -0.000000754 0.000000474 13 6 0.000000011 0.000000258 -0.000000080 14 6 0.000000007 0.000000487 -0.000001346 15 6 0.000000127 -0.000000435 -0.000000725 16 6 -0.000000087 -0.000000304 -0.000000356 17 6 0.000000022 0.000000974 -0.000000023 18 6 -0.000000010 -0.000000663 -0.000000704 19 6 0.000000038 -0.000000139 -0.000000433 20 6 -0.000000134 0.000001091 -0.000000127 21 6 -0.000000265 -0.000000428 0.000001366 22 6 -0.000000049 -0.000001235 -0.000000488 23 6 -0.000000020 0.000000543 -0.000000252 24 6 0.000000162 -0.000000317 -0.000000255 25 6 -0.000000400 0.000000170 0.000002076 26 6 0.000000089 -0.000000556 -0.000000404 27 6 0.000000015 0.000000426 -0.000000107 28 6 -0.000000122 -0.000000357 -0.000000163 29 6 0.000000071 0.000000651 0.000000199 30 6 -0.000000137 0.000000301 0.000000102 31 6 0.000000224 0.000000780 0.000000225 32 1 0.000000031 -0.000000596 -0.000001003 33 1 0.000000072 -0.000000592 0.000000657 34 1 -0.000000013 -0.000001028 0.000000261 35 1 -0.000000043 0.000000887 -0.000001111 36 1 -0.000000016 0.000000705 -0.000001421 37 1 -0.000000004 0.000000298 -0.000001894 38 1 -0.000000074 0.000000769 0.000000699 39 1 0.000000003 0.000001437 0.000000068 40 1 0.000000040 -0.000000577 -0.000000580 41 1 -0.000000035 0.000001697 -0.000000064 42 1 0.000000116 -0.000001183 0.000001100 43 1 0.000000095 -0.000001757 -0.000000638 44 1 0.000000016 0.000000639 0.000002466 45 1 0.000000018 -0.000001151 -0.000000561 46 1 -0.000000057 0.000000666 0.000000017 47 1 0.000000030 -0.000000613 -0.000000220 48 1 -0.000000018 0.000001198 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002466 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000124 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 200 253 DE= 2.91D-11 DEPred=-3.12D-11 R=-9.34D-01 Trust test=-9.34D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00264 0.00385 0.00496 0.00539 0.00603 Eigenvalues --- 0.00648 0.01112 0.01245 0.01532 0.01723 Eigenvalues --- 0.01787 0.01845 0.01973 0.02012 0.02105 Eigenvalues --- 0.02150 0.02165 0.02180 0.02184 0.02197 Eigenvalues --- 0.02214 0.02231 0.02238 0.02252 0.02277 Eigenvalues --- 0.02285 0.02294 0.02368 0.02450 0.02497 Eigenvalues --- 0.02528 0.03044 0.03451 0.03907 0.04820 Eigenvalues --- 0.05059 0.05209 0.05425 0.05604 0.05686 Eigenvalues --- 0.05774 0.06195 0.06496 0.07003 0.08047 Eigenvalues --- 0.08287 0.08453 0.09251 0.09761 0.12369 Eigenvalues --- 0.13504 0.14286 0.15277 0.15682 0.15727 Eigenvalues --- 0.15911 0.15974 0.15988 0.15996 0.16005 Eigenvalues --- 0.16025 0.16042 0.16127 0.16536 0.16929 Eigenvalues --- 0.17637 0.19277 0.21101 0.21783 0.21927 Eigenvalues --- 0.22499 0.22802 0.22879 0.23574 0.23820 Eigenvalues --- 0.24245 0.24302 0.24553 0.24888 0.25295 Eigenvalues --- 0.25663 0.25905 0.26546 0.27036 0.27245 Eigenvalues --- 0.28352 0.29224 0.29891 0.31400 0.31450 Eigenvalues --- 0.32483 0.33156 0.34012 0.34087 0.34432 Eigenvalues --- 0.34571 0.34646 0.34832 0.34857 0.35289 Eigenvalues --- 0.35423 0.35494 0.35531 0.35643 0.35655 Eigenvalues --- 0.35775 0.35935 0.36143 0.36357 0.36778 Eigenvalues --- 0.37573 0.39014 0.41797 0.42545 0.42856 Eigenvalues --- 0.43035 0.44014 0.44279 0.45992 0.46307 Eigenvalues --- 0.46811 0.47191 0.47537 0.47860 0.48485 Eigenvalues --- 0.48930 0.49568 0.49831 0.50971 0.51693 Eigenvalues --- 0.53092 0.53597 0.55247 0.56350 0.61211 Eigenvalues --- 0.63843 0.67937 1.28340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.58560982D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63621563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00001 0.00001 0.00425 D86 -3.12280 -0.00000 0.00000 -0.00001 -0.00001 -3.12281 D87 3.13061 0.00000 0.00000 0.00001 0.00001 3.13062 D88 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93449 -0.00000 0.00000 -0.00006 -0.00006 -2.93455 D90 0.20899 -0.00000 0.00000 -0.00006 -0.00006 0.20893 D91 0.22286 -0.00000 0.00000 -0.00007 -0.00007 0.22280 D92 -2.91684 -0.00000 0.00000 -0.00007 -0.00007 -2.91691 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 0.00000 -0.00001 -0.00001 -3.12965 D102 0.02639 -0.00000 0.00000 -0.00001 -0.00001 0.02638 D103 0.01007 0.00000 0.00000 -0.00001 -0.00001 0.01006 D104 -3.11709 -0.00000 0.00000 -0.00001 -0.00001 -3.11710 D105 3.13141 0.00000 0.00000 0.00001 0.00001 3.13142 D106 -0.00903 0.00000 0.00000 0.00001 0.00001 -0.00902 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000456 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.061609D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719679 2.594772 2 9 0 -3.548511 -0.954859 1.778518 3 9 0 -6.994523 -0.945085 -1.383023 4 8 0 -0.814689 0.222609 -1.278012 5 7 0 -2.097970 2.014387 0.698598 6 7 0 1.549816 -1.063084 0.252816 7 7 0 -1.832702 2.723082 -0.422890 8 7 0 -3.638161 3.568435 0.633416 9 7 0 8.612166 1.019640 -1.665203 10 6 0 -1.509664 -0.228777 -0.144019 11 6 0 -0.881540 -1.592040 0.276928 12 6 0 -1.347347 0.810986 0.992408 13 6 0 -2.997371 -0.431833 -0.467396 14 6 0 -0.813221 -2.562888 -0.906241 15 6 0 0.483075 -1.423721 0.893568 16 6 0 -3.942581 -0.781213 0.494747 17 6 0 -3.470299 -0.266407 -1.769013 18 6 0 2.649745 -0.992344 1.080794 19 6 0 -5.287164 -0.959108 0.221164 20 6 0 -4.810809 -0.435674 -2.096718 21 6 0 -3.181680 2.524951 1.303427 22 6 0 2.404308 -1.311058 2.387673 23 6 0 -5.698470 -0.778914 -1.090295 24 6 0 3.943165 -0.575760 0.505413 25 6 0 -2.782881 3.642506 -0.414555 26 6 0 5.141585 -0.713950 1.215405 27 6 0 3.975174 -0.026271 -0.781551 28 6 0 6.343826 -0.303480 0.662329 29 6 0 5.172814 0.385590 -1.344656 30 6 0 6.363297 0.250357 -0.622618 31 6 0 7.607168 0.675788 -1.200155 32 1 0 -1.539505 -2.010869 1.044092 33 1 0 -0.290339 1.069787 1.080961 34 1 0 -1.705035 0.422716 1.945144 35 1 0 -0.146062 -2.170466 -1.674229 36 1 0 -1.805640 -2.709193 -1.339312 37 1 0 -0.434458 -3.531928 -0.572752 38 1 0 -0.993029 1.173802 -1.371688 39 1 0 -2.753555 -0.004761 -2.537701 40 1 0 -5.985371 -1.226445 1.003833 41 1 0 -5.166819 -0.304923 -3.111224 42 1 0 -3.589815 2.111620 2.214406 43 1 0 3.087508 -1.316006 3.223795 44 1 0 -2.853510 4.391706 -1.189532 45 1 0 5.144375 -1.157856 2.205029 46 1 0 3.046713 0.073282 -1.331498 47 1 0 7.268799 -0.414870 1.216626 48 1 0 5.191327 0.813034 -2.340805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740258 4.676584 0.000000 4 O 4.606245 4.266449 6.290062 0.000000 5 N 5.064244 3.476595 6.088338 2.960450 0.000000 6 N 2.560556 5.322821 8.700323 3.096340 4.793317 7 N 5.959191 4.617082 6.404819 2.831952 1.352905 8 N 7.145787 4.666849 5.975203 4.777039 2.188950 9 N 9.352723 12.792182 15.732403 9.468409 11.012906 10 C 3.850637 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126261 6.367304 2.390661 3.829337 12 C 3.656287 2.929386 6.373151 2.405144 1.448424 13 C 5.007410 2.370958 4.132677 2.418573 2.855251 14 C 3.925565 4.156381 6.407270 2.810197 5.017722 15 C 1.747182 4.154113 7.831120 3.018336 4.303533 16 C 5.225519 1.354072 3.587092 3.732832 3.355521 17 C 6.241873 3.614563 3.609674 2.744537 3.629658 18 C 2.536185 6.237516 9.954122 4.363758 5.632700 19 C 6.530949 2.334156 2.342795 4.862820 4.386408 20 C 7.387511 4.108576 2.353183 4.131898 4.601748 21 C 5.927758 3.531197 5.813427 4.191331 1.341984 22 C 1.717087 5.994498 10.133613 5.113836 5.846543 23 C 7.486023 3.589340 1.339051 4.988948 4.895536 24 C 3.984185 7.608529 11.105656 5.143459 6.575826 25 C 7.091298 5.150876 6.302527 4.039188 2.087819 26 C 4.712210 8.711654 12.413315 6.524682 7.753842 27 C 4.967135 8.001380 11.024530 4.821951 6.575577 28 C 6.085796 9.976398 13.509504 7.435458 8.754299 29 C 6.286281 9.360157 12.239946 5.990092 7.726071 30 C 6.763713 10.269466 13.432746 7.207898 8.743595 31 C 8.195603 11.661076 14.692517 8.434401 9.979320 32 H 2.780063 2.385507 6.064982 3.302415 4.078471 33 H 3.339749 3.898905 7.421389 2.560744 2.075090 34 H 3.322109 2.307354 6.397364 3.349850 2.059537 35 H 4.385149 4.997582 6.963317 2.516119 5.191652 36 H 4.794234 3.979466 5.480738 3.095352 5.152741 37 H 3.836549 4.676225 7.098081 3.839077 5.928339 38 H 5.209731 4.580992 6.364569 0.972290 2.492702 39 H 6.446265 4.490478 4.494808 2.323298 3.870451 40 H 6.937744 2.571416 2.606652 5.834597 5.070310 41 H 8.340399 5.191427 2.595570 4.751841 5.414036 42 H 5.801106 3.097579 5.820394 4.844241 2.129021 43 H 2.454607 6.801176 11.090884 6.153108 6.660128 44 H 8.040607 6.154519 6.757719 4.641765 3.128502 45 H 4.447790 8.705711 12.659868 7.039013 8.048852 46 H 4.889548 7.363848 10.092876 3.864659 5.861479 47 H 6.789964 10.845345 14.507987 8.483654 9.690511 48 H 7.106670 9.822375 12.349222 6.127835 7.988434 6 7 8 9 10 6 N 0.000000 7 N 5.121821 0.000000 8 N 6.964979 2.256122 0.000000 9 N 7.608766 10.655530 12.722049 0.000000 10 C 3.195930 2.982548 4.421959 10.311353 0.000000 11 C 2.488346 4.473783 5.861446 10.036095 1.558918 12 C 3.528837 2.427910 3.602808 10.310108 1.548844 13 C 4.646945 3.363321 4.198160 11.761075 1.535929 14 C 3.029319 5.405039 6.924157 10.111798 2.552272 15 C 1.295592 4.928677 6.478726 8.865633 2.544698 16 C 5.504943 4.192103 4.362492 12.865851 2.575323 17 C 5.470287 3.664808 4.528339 12.151159 2.546784 18 C 1.378549 6.013135 7.780657 6.865788 4.402714 19 C 6.837844 5.089857 4.836094 14.165635 3.864744 20 C 6.809662 4.652801 4.986142 13.508530 3.841014 21 C 6.030326 2.199811 1.321419 12.254531 3.531820 22 C 2.312847 6.490439 7.962305 7.771451 4.785392 23 C 7.377150 5.258666 5.110332 14.434667 4.329455 24 C 2.455485 6.716006 8.641021 5.390403 5.502318 25 C 6.431192 1.322215 1.354708 11.759704 4.084250 26 C 3.734873 7.945935 9.785780 4.831994 6.806067 27 C 2.833242 6.435760 8.537384 4.834921 5.525478 28 C 4.871061 8.785977 10.706663 3.509047 7.895131 29 C 4.216241 7.442498 9.574788 3.511967 6.817221 30 C 5.065680 8.563215 10.612089 2.595417 7.902034 31 C 6.467327 9.690547 11.755290 1.159536 9.222272 32 H 3.326908 4.964704 5.975085 10.935296 2.142044 33 H 2.936176 2.715481 4.201363 9.316573 2.161850 34 H 3.957983 3.303872 3.918311 10.946943 2.197092 35 H 2.795675 5.325168 7.103166 9.321127 2.823316 36 H 4.062466 5.509099 6.830695 11.069828 2.769258 37 H 3.273239 6.411138 7.882494 10.185854 3.500098 38 H 3.756159 2.001384 4.092852 9.610915 1.934247 39 H 5.236987 3.572328 4.858626 11.445098 2.706873 40 H 7.574282 5.905841 5.351399 15.008555 4.727034 41 H 7.550150 5.245217 5.600181 13.917826 4.710083 42 H 6.351566 3.227485 2.150390 12.850374 3.920032 43 H 3.354874 7.336279 8.706460 7.738177 5.801571 44 H 7.157120 2.100975 2.148626 11.960719 4.924213 45 H 4.091574 8.405191 10.096571 5.634337 7.117405 46 H 2.458064 5.626339 7.795160 5.655194 4.718254 47 H 5.835742 9.765863 11.626205 3.488179 8.885236 48 H 4.848432 7.527527 9.715868 3.493031 7.128431 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908093 3.082936 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863939 4.489800 17 C 3.555960 3.645977 1.394717 3.616388 4.904883 18 C 3.670941 4.385951 5.882261 4.290345 2.217115 19 C 4.451206 4.387506 2.448527 4.884600 5.827834 20 C 4.733976 4.805457 2.437880 4.682198 6.159809 21 C 4.826382 2.529661 3.451428 6.031446 5.402817 22 C 3.915481 4.530425 6.172730 4.771734 2.436427 23 C 5.072799 5.079144 2.793636 5.204046 6.524031 24 C 4.935869 5.490878 7.009858 5.344591 3.583563 25 C 5.611927 3.472435 4.080324 6.529030 6.168007 26 C 6.158719 6.669438 8.315890 6.586325 4.723248 27 C 5.211496 5.672492 6.991392 5.420213 4.117481 28 C 7.349479 7.778505 9.410140 7.667377 5.971333 29 C 6.572348 6.939405 8.257706 6.687178 5.502446 30 C 7.529361 7.897889 9.386777 7.713443 6.299077 31 C 8.909713 9.220030 10.687377 9.026537 7.716497 32 H 1.094018 2.828862 2.627417 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173572 2.617416 34 H 2.742322 1.089220 2.867183 4.223690 3.050077 35 H 2.163913 4.176493 3.550951 1.090368 2.747184 36 H 2.171227 4.247188 2.714190 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726994 38 H 3.221839 2.417876 2.722719 3.769857 3.749319 39 H 3.734439 3.886455 2.127910 3.601468 4.925731 40 H 5.168282 5.065819 3.424042 5.673235 6.472393 41 H 5.612474 5.716066 3.422344 5.377190 7.015081 42 H 4.980529 2.865936 3.743288 6.268887 5.552628 43 H 4.951116 5.401030 7.171639 5.816150 3.496374 44 H 6.468723 4.455439 4.879417 7.253234 7.020776 45 H 6.341746 6.891245 8.599826 6.866373 4.849571 46 H 4.559770 5.025188 6.126400 4.693541 3.710010 47 H 8.288353 8.705801 10.403388 8.627839 6.867911 48 H 7.036805 7.339249 8.492005 7.036293 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621691 6.789943 0.000000 19 C 1.383619 2.782380 7.983396 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161114 6.813696 4.212247 4.793782 22 C 6.644313 7.271887 1.367388 7.998523 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888428 7.760680 1.475649 9.242658 9.133606 25 C 4.662727 4.193650 7.295981 5.277350 4.855277 26 C 9.112955 9.125327 2.510954 10.478904 10.492747 27 C 8.055415 7.514507 2.481610 9.363041 8.893299 28 C 10.298858 10.110878 3.780989 11.657805 11.491549 29 C 9.372047 8.678052 3.761301 10.661668 10.045536 30 C 10.417473 9.913671 4.270408 11.743425 11.291778 31 C 11.764023 11.132009 5.706263 13.075047 12.499813 32 H 2.754742 3.832059 4.311445 3.978487 4.800766 33 H 4.136268 4.474362 3.591167 5.461129 5.727015 34 H 2.925697 4.169654 4.659786 4.208705 5.169072 35 H 4.587814 3.832098 4.098129 5.611670 4.994783 36 H 3.412828 2.987129 5.353031 4.197486 3.843643 37 H 4.583984 4.616384 4.323888 5.549636 5.573303 38 H 4.000690 2.892911 4.896597 5.052334 4.206129 39 H 3.348493 1.083080 6.577575 3.865396 2.147660 40 H 2.151834 3.864704 8.638632 1.082374 3.408567 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383808 4.640789 7.060579 4.035267 5.154156 43 H 7.560148 8.308707 2.211073 8.903836 9.563798 44 H 5.548149 4.734368 8.026717 6.045159 5.287494 45 H 9.254172 9.528919 2.741254 10.620369 10.868866 46 H 7.274308 6.540509 2.666889 8.539912 7.911084 47 H 11.240567 11.147391 4.656993 12.607116 12.525798 48 H 9.695888 8.747337 4.628863 10.931741 10.082736 21 22 23 24 25 21 C 0.000000 22 C 6.862494 0.000000 23 C 4.793710 8.833710 0.000000 24 C 7.811187 2.540009 9.774900 0.000000 25 C 2.087925 7.700468 5.339124 7.992484 0.000000 26 C 8.931684 3.037011 11.082746 1.399785 9.188724 27 C 7.878860 3.763281 9.707790 1.399729 7.698436 28 C 9.957224 4.417220 12.178449 2.421144 10.001364 29 C 9.021463 4.947072 10.936434 2.420535 8.646715 30 C 9.999500 5.212817 12.114633 2.794989 9.757179 31 C 11.228828 6.624939 13.385374 4.230870 10.833823 32 H 4.830906 4.224761 4.834284 5.692923 5.969446 33 H 3.244510 3.825838 6.113912 4.578388 3.881781 34 H 2.647957 4.482020 5.158035 5.913708 4.134850 35 H 6.334694 4.872578 5.753836 4.900581 6.506169 36 H 6.022775 5.793864 4.352253 6.403382 6.492631 37 H 6.910359 4.664222 5.962949 5.391191 7.550670 38 H 3.711070 5.643512 5.102299 5.563316 3.195963 39 H 4.619199 7.250467 3.371472 7.377848 4.220329 40 H 4.692911 8.503463 2.160548 9.962310 5.997870 41 H 5.606970 9.411277 2.142773 9.805367 5.342039 42 H 1.080417 6.904654 4.870592 8.178536 3.147410 43 H 7.598913 1.079762 9.802716 2.944437 8.502111 44 H 3.131663 8.541812 5.902453 8.587394 1.080221 45 H 9.148724 2.750418 11.338873 2.161119 9.630529 46 H 7.193496 4.020113 8.789917 2.144556 6.896689 47 H 10.856454 5.083088 13.175905 3.404637 10.961721 48 H 9.290766 5.885384 11.076360 3.404059 8.677808 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138672 8.075137 7.516938 8.387213 33 H 5.718880 4.781725 6.787729 6.016460 6.916973 34 H 6.978591 6.316742 8.182734 7.624236 8.468830 35 H 6.199245 4.730648 7.145893 5.910371 7.024103 36 H 7.666258 6.397420 8.729709 7.633907 8.718034 37 H 6.498520 5.637205 7.608773 6.883624 7.779308 38 H 6.920271 5.145044 7.755581 6.216079 7.451804 39 H 8.770519 6.954159 9.648408 8.025152 9.319315 40 H 11.140761 10.190215 12.368411 11.516039 12.542563 41 H 11.187056 9.438277 12.113408 10.512164 11.808686 42 H 9.231424 8.412811 10.340159 9.614041 10.515581 43 H 2.935189 4.300484 4.264965 5.302327 5.289535 44 H 9.786367 8.143457 10.491194 8.971895 10.120360 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084080 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229784 3.324487 0.000000 34 H 9.832298 2.600313 1.779572 0.000000 35 H 8.272756 3.058828 4.255717 4.717505 0.000000 36 H 10.003921 2.497819 4.736512 4.539452 1.776682 37 H 9.097596 2.479705 4.891964 4.857301 1.774825 38 H 8.616312 4.034446 2.553445 3.474545 3.463093 39 H 10.468848 4.281078 4.507417 4.623639 3.497839 40 H 13.900834 4.514716 6.141011 4.682635 6.493129 41 H 12.953329 5.773587 6.576040 6.170921 5.545557 42 H 11.793781 4.750612 3.640969 2.545053 6.731803 43 H 6.630679 5.161704 4.657638 5.256098 5.930996 44 H 11.101078 6.907144 4.770758 5.186335 7.115286 45 H 4.585071 6.837373 5.980137 7.034214 6.637978 46 H 4.601958 5.569606 4.236614 5.782525 3.917357 47 H 2.672987 8.953391 7.704751 9.042234 8.149805 48 H 2.675109 8.045872 6.467076 8.129054 6.150879 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967245 4.805642 0.000000 39 H 3.106225 4.656194 2.418274 0.000000 40 H 5.015877 6.213977 6.027252 4.947687 0.000000 41 H 4.496411 6.265193 4.757430 2.498573 4.295687 42 H 6.249194 7.040892 4.525801 5.268864 4.283323 43 H 6.834165 5.632789 6.630866 8.308563 9.340951 44 H 7.179361 8.307599 3.721488 4.599617 6.795809 45 H 7.954352 6.669007 7.476447 9.284418 11.194589 46 H 5.593529 5.068706 4.187156 5.924874 9.419214 47 H 9.702690 8.500476 8.802332 10.710311 13.280699 48 H 7.897254 7.324900 6.270215 7.989287 11.843338 41 42 43 44 45 41 H 0.000000 42 H 6.057141 0.000000 43 H 10.454122 7.573250 0.000000 44 H 5.576973 4.162659 9.346182 0.000000 45 H 11.632316 9.326073 2.300783 10.309551 0.000000 46 H 8.412644 7.795624 4.762612 7.313109 4.292191 47 H 13.167649 11.193222 4.724825 11.460973 2.458077 48 H 10.446749 9.977211 6.318516 8.879849 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832805 0.0629476 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0774982916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353147576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000004 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3164 2915. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000004 -0.000001295 -0.000000712 2 9 0.000000013 -0.000000994 -0.000000450 3 9 -0.000000050 0.000000712 -0.000000386 4 8 -0.000000128 0.000000684 0.000000099 5 7 0.000000474 -0.000000551 0.000001182 6 7 0.000000281 -0.000000106 -0.000000709 7 7 -0.000000493 0.000000030 0.000001601 8 7 -0.000000316 -0.000000186 0.000001641 9 7 0.000000221 0.000001016 0.000000394 10 6 0.000000099 0.000000009 0.000000009 11 6 -0.000000051 -0.000000295 -0.000000723 12 6 -0.000000119 -0.000000493 0.000000564 13 6 -0.000000013 0.000000239 -0.000000149 14 6 -0.000000027 0.000000486 -0.000001323 15 6 -0.000000038 -0.000000569 -0.000000807 16 6 0.000000099 -0.000000273 -0.000000264 17 6 -0.000000147 0.000000937 -0.000000180 18 6 0.000000002 -0.000000466 -0.000000391 19 6 -0.000000044 -0.000000171 -0.000000388 20 6 0.000000134 0.000001209 -0.000000122 21 6 0.000000198 -0.000000805 0.000001525 22 6 0.000000113 -0.000001500 -0.000000824 23 6 -0.000000003 0.000000599 -0.000000323 24 6 -0.000000205 -0.000000195 -0.000000373 25 6 0.000000269 0.000000548 0.000002248 26 6 -0.000000017 -0.000000793 -0.000000304 27 6 -0.000000016 0.000000402 0.000000044 28 6 0.000000243 -0.000000262 -0.000000288 29 6 -0.000000008 0.000000750 0.000000211 30 6 0.000000158 0.000000365 0.000000102 31 6 -0.000000554 0.000000443 0.000000577 32 1 -0.000000027 -0.000000534 -0.000001090 33 1 -0.000000049 -0.000000580 0.000000628 34 1 0.000000081 -0.000001162 0.000000397 35 1 0.000000017 0.000000934 -0.000001169 36 1 0.000000003 0.000000742 -0.000001380 37 1 -0.000000003 0.000000318 -0.000001846 38 1 0.000000073 0.000000747 0.000000725 39 1 -0.000000057 0.000001309 0.000000115 40 1 -0.000000009 -0.000000572 -0.000000493 41 1 -0.000000035 0.000001668 -0.000000024 42 1 -0.000000003 -0.000001279 0.000001364 43 1 0.000000000 -0.000001779 -0.000000762 44 1 -0.000000040 0.000000604 0.000002513 45 1 0.000000022 -0.000001217 -0.000000737 46 1 0.000000027 0.000000725 0.000000098 47 1 -0.000000028 -0.000000680 -0.000000293 48 1 -0.000000046 0.000001283 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000074 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -1.00D-11 DEPred=-1.06D-10 R= 9.42D-02 Trust test= 9.42D-02 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00264 0.00385 0.00496 0.00539 0.00603 Eigenvalues --- 0.00648 0.01112 0.01245 0.01532 0.01723 Eigenvalues --- 0.01787 0.01845 0.01973 0.02012 0.02105 Eigenvalues --- 0.02150 0.02165 0.02180 0.02184 0.02197 Eigenvalues --- 0.02214 0.02231 0.02238 0.02252 0.02277 Eigenvalues --- 0.02285 0.02294 0.02368 0.02450 0.02497 Eigenvalues --- 0.02528 0.03044 0.03451 0.03907 0.04820 Eigenvalues --- 0.05059 0.05209 0.05425 0.05604 0.05686 Eigenvalues --- 0.05774 0.06195 0.06496 0.07003 0.08047 Eigenvalues --- 0.08287 0.08453 0.09251 0.09761 0.12369 Eigenvalues --- 0.13504 0.14286 0.15277 0.15682 0.15727 Eigenvalues --- 0.15911 0.15974 0.15988 0.15996 0.16005 Eigenvalues --- 0.16025 0.16042 0.16127 0.16536 0.16929 Eigenvalues --- 0.17637 0.19277 0.21101 0.21783 0.21927 Eigenvalues --- 0.22499 0.22802 0.22879 0.23574 0.23820 Eigenvalues --- 0.24245 0.24302 0.24553 0.24888 0.25295 Eigenvalues --- 0.25663 0.25905 0.26546 0.27036 0.27245 Eigenvalues --- 0.28352 0.29224 0.29891 0.31400 0.31450 Eigenvalues --- 0.32483 0.33156 0.34012 0.34087 0.34432 Eigenvalues --- 0.34571 0.34646 0.34832 0.34857 0.35289 Eigenvalues --- 0.35423 0.35494 0.35531 0.35643 0.35655 Eigenvalues --- 0.35775 0.35935 0.36143 0.36357 0.36778 Eigenvalues --- 0.37573 0.39014 0.41797 0.42545 0.42856 Eigenvalues --- 0.43035 0.44014 0.44279 0.45992 0.46307 Eigenvalues --- 0.46811 0.47191 0.47537 0.47860 0.48485 Eigenvalues --- 0.48930 0.49568 0.49831 0.50971 0.51693 Eigenvalues --- 0.53092 0.53597 0.55247 0.56350 0.61211 Eigenvalues --- 0.63843 0.67937 1.28340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.41645838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63621564D-03 Quartic linear search produced a step of -0.57689. 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 3.30170 0.00000 0.00000 -0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 -0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 -0.00000 0.00000 1.87907 A24 1.89662 0.00000 -0.00000 0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10510 0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 -0.00000 0.00000 2.03105 A30 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 -0.00000 0.00000 -0.00000 2.13231 A43 2.05625 -0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 -0.00000 0.00000 2.00299 A46 2.07106 -0.00000 0.00000 0.00000 0.00000 2.07106 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 A49 2.11256 0.00000 -0.00000 0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 -0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 -0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 -0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 -0.00000 -0.00000 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2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 0.00000 -0.00000 0.00000 2.09243 A78 2.09085 0.00000 -0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 -0.00000 -0.00000 -0.00000 2.09191 A81 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 -0.00000 0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 -0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 -0.00000 0.00000 -0.00598 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 0.00001 0.00001 0.00001 -2.82729 D6 -0.74198 0.00000 0.00001 0.00000 0.00001 -0.74197 D7 1.37385 0.00000 0.00001 0.00000 0.00001 1.37386 D8 3.03543 0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 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3.13932 D101 -3.12965 0.00000 0.00000 -0.00000 0.00000 -3.12964 D102 0.02638 0.00000 0.00001 -0.00000 0.00000 0.02638 D103 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11709 D105 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13141 D106 -0.00902 0.00000 -0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13440 D109 -0.00489 0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D110 -3.13965 0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 -0.00000 -0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.209383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719732 2.594764 2 9 0 -3.548500 -0.954834 1.778533 3 9 0 -6.994539 -0.945057 -1.382979 4 8 0 -0.814693 0.222566 -1.278037 5 7 0 -2.097930 2.014384 0.698564 6 7 0 1.549806 -1.063097 0.252816 7 7 0 -1.832656 2.723065 -0.422932 8 7 0 -3.638101 3.568452 0.633370 9 7 0 8.612134 1.019738 -1.665164 10 6 0 -1.509661 -0.228798 -0.144032 11 6 0 -0.881548 -1.592063 0.276928 12 6 0 -1.347322 0.810976 0.992382 13 6 0 -2.997373 -0.431842 -0.467392 14 6 0 -0.813239 -2.562923 -0.906233 15 6 0 0.483068 -1.423750 0.893565 16 6 0 -3.942578 -0.781199 0.494764 17 6 0 -3.470311 -0.266425 -1.769008 18 6 0 2.649736 -0.992364 1.080794 19 6 0 -5.287167 -0.959081 0.221194 20 6 0 -4.810825 -0.435680 -2.096698 21 6 0 -3.181632 2.524969 1.303390 22 6 0 2.404304 -1.311100 2.387668 23 6 0 -5.698481 -0.778898 -1.090263 24 6 0 3.943151 -0.575759 0.505418 25 6 0 -2.782822 3.642503 -0.414602 26 6 0 5.141579 -0.713993 1.215389 27 6 0 3.975148 -0.026203 -0.781518 28 6 0 6.343815 -0.303498 0.662321 29 6 0 5.172784 0.385681 -1.344615 30 6 0 6.363274 0.250407 -0.622596 31 6 0 7.607140 0.675864 -1.200124 32 1 0 -1.539517 -2.010878 1.044096 33 1 0 -0.290310 1.069763 1.080925 34 1 0 -1.705009 0.422721 1.945125 35 1 0 -0.146072 -2.170517 -1.674222 36 1 0 -1.805659 -2.709219 -1.339305 37 1 0 -0.434490 -3.531965 -0.572733 38 1 0 -0.993013 1.173762 -1.371718 39 1 0 -2.753570 -0.004798 -2.537705 40 1 0 -5.985369 -1.226401 1.003873 41 1 0 -5.166843 -0.304937 -3.111203 42 1 0 -3.589769 2.111652 2.214375 43 1 0 3.087506 -1.316053 3.223788 44 1 0 -2.853442 4.391696 -1.189587 45 1 0 5.144377 -1.157954 2.204988 46 1 0 3.046681 0.073381 -1.331449 47 1 0 7.268794 -0.414921 1.216602 48 1 0 5.191288 0.813176 -2.340742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606265 4.266450 6.290060 0.000000 5 N 5.064267 3.476599 6.088340 2.960450 0.000000 6 N 2.560557 5.322805 8.700322 3.096336 4.793283 7 N 5.959214 4.617088 6.404830 2.831951 1.352905 8 N 7.145811 4.666856 5.975208 4.777036 2.188951 9 N 9.352720 12.792146 15.732396 9.468390 11.012811 10 C 3.850649 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367304 2.390662 3.829337 12 C 3.656309 2.929385 6.373150 2.405145 1.448424 13 C 5.007414 2.370958 4.132677 2.418572 2.855254 14 C 3.925553 4.156389 6.407281 2.810194 5.017723 15 C 1.747182 4.154105 7.831118 3.018343 4.303527 16 C 5.225518 1.354072 3.587092 3.732832 3.355524 17 C 6.241878 3.614563 3.609674 2.744535 3.629659 18 C 2.536185 6.237498 9.954118 4.363761 5.632670 19 C 6.530945 2.334156 2.342795 4.862819 4.386411 20 C 7.387512 4.108576 2.353183 4.131896 4.601749 21 C 5.927781 3.531201 5.813426 4.191328 1.341984 22 C 1.717087 5.994484 10.133608 5.113850 5.846539 23 C 7.486020 3.589340 1.339051 4.988946 4.895538 24 C 3.984184 7.608505 11.105651 5.143453 6.575774 25 C 7.091321 5.150884 6.302541 4.039186 2.087819 26 C 4.712210 8.711636 12.413310 6.524683 7.753815 27 C 4.967133 8.001343 11.024522 4.821928 6.575478 28 C 6.085795 9.976375 13.509499 7.435454 8.754254 29 C 6.286278 9.360118 12.239938 5.990068 7.725965 30 C 6.763712 10.269434 13.432739 7.207883 8.743514 31 C 8.195601 11.661041 14.692510 8.434383 9.979230 32 H 2.780061 2.385506 6.064976 3.302415 4.078474 33 H 3.339776 3.898903 7.421389 2.560747 2.075090 34 H 3.322128 2.307351 6.397361 3.349851 2.059537 35 H 4.385137 4.997591 6.963338 2.516120 5.191652 36 H 4.794225 3.979481 5.480753 3.095340 5.152742 37 H 3.836529 4.676228 7.098087 3.839076 5.928340 38 H 5.209749 4.580994 6.364577 0.972290 2.492700 39 H 6.446273 4.490478 4.494808 2.323295 3.870451 40 H 6.937737 2.571416 2.606653 5.834596 5.070314 41 H 8.340402 5.191427 2.595570 4.751838 5.414037 42 H 5.801127 3.097579 5.820385 4.844238 2.129021 43 H 2.454608 6.801162 11.090878 6.153124 6.660128 44 H 8.040630 6.154528 6.757738 4.641763 3.128502 45 H 4.447791 8.705701 12.659863 7.039021 8.048854 46 H 4.889545 7.363805 10.092868 3.864624 5.861354 47 H 6.789965 10.845327 14.507982 8.483654 9.690480 48 H 7.106667 9.822330 12.349213 6.127802 7.988303 6 7 8 9 10 6 N 0.000000 7 N 5.121787 0.000000 8 N 6.964945 2.256122 0.000000 9 N 7.608766 10.655425 12.721928 0.000000 10 C 3.195916 2.982550 4.421959 10.311325 0.000000 11 C 2.488347 4.473783 5.861446 10.036096 1.558918 12 C 3.528805 2.427909 3.602809 10.310039 1.548845 13 C 4.646937 3.363329 4.198162 11.761054 1.535929 14 C 3.029332 5.405040 6.924160 10.111829 2.552273 15 C 1.295592 4.928672 6.478721 8.865632 2.544698 16 C 5.504933 4.192112 4.362497 12.865825 2.575324 17 C 5.470286 3.664817 4.528340 12.151150 2.546784 18 C 1.378549 6.013106 7.780626 6.865786 4.402706 19 C 6.837837 5.089866 4.836100 14.165614 3.864745 20 C 6.809662 4.652811 4.986144 13.508526 3.841014 21 C 6.030293 2.199810 1.321419 12.254425 3.531819 22 C 2.312847 6.490437 7.962301 7.771448 4.785394 23 C 7.377147 5.258677 5.110336 14.434656 4.329455 24 C 2.455485 6.715952 8.640963 5.390403 5.502302 25 C 6.431157 1.322215 1.354708 11.759584 4.084252 26 C 3.734870 7.945905 9.785748 4.831993 6.806058 27 C 2.833246 6.435654 8.537272 4.834921 5.525447 28 C 4.871059 8.785928 10.706610 3.509047 7.895117 29 C 4.216244 7.442382 9.574662 3.511966 6.817188 30 C 5.065679 8.563128 10.611992 2.595417 7.902010 31 C 6.467327 9.690449 11.755178 1.159536 9.222245 32 H 3.326910 4.964706 5.975088 10.935298 2.142043 33 H 2.936135 2.715478 4.201363 9.316492 2.161850 34 H 3.957952 3.303872 3.918313 10.946874 2.197092 35 H 2.795686 5.325169 7.103169 9.321158 2.823319 36 H 4.062476 5.509099 6.830699 11.069856 2.769256 37 H 3.273266 6.411139 7.882495 10.185912 3.500098 38 H 3.756139 2.001383 4.092849 9.610863 1.934247 39 H 5.236988 3.572336 4.858624 11.445096 2.706872 40 H 7.574274 5.905851 5.351407 15.008531 4.727035 41 H 7.550153 5.245226 5.600181 13.917830 4.710083 42 H 6.351534 3.227485 2.150390 12.850274 3.920030 43 H 3.354874 7.336281 8.706460 7.738171 5.801575 44 H 7.157086 2.100975 2.148626 11.960589 4.924215 45 H 4.091566 8.405193 10.096575 5.634337 7.117405 46 H 2.458071 5.626203 7.795021 5.655194 4.718212 47 H 5.835738 9.765829 11.626168 3.488178 8.885226 48 H 4.848436 7.527380 9.715709 3.493030 7.128391 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082942 0.000000 15 C 1.506900 2.890345 3.866466 2.493472 0.000000 16 C 3.174092 3.085125 1.393272 3.863948 4.489795 17 C 3.555961 3.645976 1.394717 3.616395 4.904885 18 C 3.670941 4.385924 5.882254 4.290353 2.217115 19 C 4.451207 4.387506 2.448527 4.884611 5.827831 20 C 4.733977 4.805457 2.437880 4.682207 6.159810 21 C 4.826382 2.529662 3.451428 6.031448 5.402811 22 C 3.915480 4.530422 6.172728 4.771732 2.436427 23 C 5.072799 5.079143 2.793636 5.204057 6.524030 24 C 4.935869 5.490836 7.009847 5.344607 3.583562 25 C 5.611928 3.472436 4.080332 6.529033 6.168003 26 C 6.158716 6.669416 8.315883 6.586325 4.723245 27 C 5.211499 5.672414 6.991371 5.420254 4.117483 28 C 7.349477 7.778470 9.410129 7.667385 5.971331 29 C 6.572352 6.939324 8.257683 6.687221 5.502447 30 C 7.529361 7.897828 9.386760 7.713470 6.299076 31 C 8.909714 9.219964 10.687358 9.026566 7.716496 32 H 1.094018 2.828864 2.627412 2.153141 2.111452 33 H 2.842762 1.091827 3.461257 4.173567 2.617408 34 H 2.742320 1.089221 2.867181 4.223691 3.050068 35 H 2.163913 4.176491 3.550964 1.090368 2.747182 36 H 2.171227 4.247188 2.714196 1.092635 3.446217 37 H 2.164487 4.705739 4.023708 1.092572 2.726997 38 H 3.221839 2.417874 2.722725 3.769856 3.749319 39 H 3.734439 3.886455 2.127910 3.601471 4.925735 40 H 5.168283 5.065818 3.424042 5.673246 6.472387 41 H 5.612475 5.716066 3.422344 5.377198 7.015084 42 H 4.980529 2.865937 3.743283 6.268889 5.552622 43 H 4.951116 5.401030 7.171638 5.816147 3.496374 44 H 6.468725 4.455439 4.879426 7.253237 7.020771 45 H 6.341738 6.891246 8.599823 6.866355 4.849565 46 H 4.559777 5.025088 6.126373 4.693602 3.710014 47 H 8.288349 8.705778 10.403380 8.627839 6.867909 48 H 7.036811 7.339151 8.491977 7.036349 6.134485 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621679 6.789943 0.000000 19 C 1.383619 2.782380 7.983386 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487644 4.161111 6.813665 4.212248 4.793778 22 C 6.644305 7.271890 1.367388 7.998515 8.540139 23 C 2.365483 2.384967 8.628545 1.386205 1.385151 24 C 7.888412 7.760677 1.475648 9.242645 9.133604 25 C 4.662737 4.193659 7.295950 5.277363 4.855287 26 C 9.112943 9.125326 2.510953 10.478894 10.492746 27 C 8.055390 7.514499 2.481610 9.363021 8.893295 28 C 10.298843 10.110876 3.780989 11.657793 11.491548 29 C 9.372019 8.678043 3.761301 10.661646 10.045532 30 C 10.417451 9.913665 4.270407 11.743407 11.291774 31 C 11.763999 11.132001 5.706262 13.075027 12.499809 32 H 2.754737 3.832053 4.311445 3.978482 4.800759 33 H 4.136267 4.474362 3.591134 5.461128 5.727015 34 H 2.925694 4.169652 4.659757 4.208702 5.169069 35 H 4.587828 3.832115 4.098134 5.611687 4.994804 36 H 3.412842 2.987131 5.353038 4.197503 3.843650 37 H 4.583988 4.616387 4.323907 5.549641 5.573308 38 H 4.000695 2.892919 4.896584 5.052340 4.206137 39 H 3.348493 1.083080 6.577578 3.865397 2.147660 40 H 2.151835 3.864704 8.638619 1.082374 3.408568 41 H 3.837791 2.163607 8.896308 3.398124 1.083080 42 H 3.383803 4.640782 7.060549 4.035261 5.154146 43 H 7.560140 8.308711 2.211072 8.903827 9.563799 44 H 5.548161 4.734379 8.026687 6.045174 5.287509 45 H 9.254165 9.528920 2.741253 10.620362 10.868865 46 H 7.274277 6.540498 2.666888 8.539889 7.911078 47 H 11.240555 11.147389 4.656993 12.607105 12.525797 48 H 9.695856 8.747325 4.628862 10.931716 10.082730 21 22 23 24 25 21 C 0.000000 22 C 6.862489 0.000000 23 C 4.793709 8.833706 0.000000 24 C 7.811133 2.540008 9.774893 0.000000 25 C 2.087925 7.700466 5.339136 7.992426 0.000000 26 C 8.931655 3.037013 11.082741 1.399785 9.188692 27 C 7.878757 3.763276 9.707780 1.399728 7.698324 28 C 9.957175 4.417220 12.178443 2.421144 10.001310 29 C 9.021349 4.947068 10.936423 2.420534 8.646587 30 C 9.999414 5.212814 12.114624 2.794988 9.757081 31 C 11.228730 6.624936 13.385364 4.230869 10.833711 32 H 4.830909 4.224760 4.834278 5.692924 5.969449 33 H 3.244511 3.825837 6.113912 4.578334 3.881779 34 H 2.647959 4.482011 5.158032 5.913664 4.134851 35 H 6.334697 4.872573 5.753856 4.900595 6.506173 36 H 6.022778 5.793863 4.352267 6.403395 6.492634 37 H 6.910360 4.664221 5.962954 5.391224 7.550673 38 H 3.711066 5.643517 5.102306 5.563288 3.195961 39 H 4.619196 7.250474 3.371472 7.377849 4.220335 40 H 4.692913 8.503451 2.160548 9.962294 5.997883 41 H 5.606966 9.411281 2.142773 9.805370 5.342050 42 H 1.080417 6.904648 4.870583 8.178484 3.147410 43 H 7.598912 1.079762 9.802711 2.944435 8.502112 44 H 3.131663 8.541810 5.902470 8.587335 1.080221 45 H 9.148728 2.750424 11.338869 2.161119 9.630531 46 H 7.193368 4.020108 8.789905 2.144556 6.896546 47 H 10.856422 5.083090 13.175900 3.404638 10.961683 48 H 9.290625 5.885379 11.076347 3.404059 8.677645 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807958 6.138675 8.075137 7.516942 8.387215 33 H 5.718854 4.781629 6.787687 6.016362 6.916900 34 H 6.978567 6.316668 8.182698 7.624158 8.468770 35 H 6.199239 4.730693 7.145897 5.910416 7.024128 36 H 7.666257 6.397455 8.729716 7.633944 8.718057 37 H 6.498530 5.637274 7.608796 6.883696 7.779358 38 H 6.920257 5.144986 7.755557 6.216016 7.451760 39 H 8.770521 6.954157 9.648410 8.025149 9.319313 40 H 11.140748 10.190191 12.368395 11.516014 12.542541 41 H 11.187059 9.438280 12.113412 10.512168 11.808690 42 H 9.231397 8.412715 10.340112 9.613934 10.515498 43 H 2.935193 4.300476 4.264966 5.302319 5.289529 44 H 9.786334 8.143340 10.491137 8.971761 10.120257 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793694 0.000000 33 H 8.229706 3.324489 0.000000 34 H 9.832232 2.600316 1.779572 0.000000 35 H 8.272784 3.058827 4.255709 4.717503 0.000000 36 H 10.003946 2.497821 4.736507 4.539455 1.776682 37 H 9.097651 2.479702 4.891960 4.857300 1.774825 38 H 8.616263 4.034446 2.553442 3.474543 3.463094 39 H 10.468846 4.281072 4.507418 4.623637 3.497854 40 H 13.900810 4.514712 6.141010 4.682632 6.493145 41 H 12.953333 5.773580 6.576041 6.170918 5.545578 42 H 11.793688 4.750615 3.640971 2.545055 6.731806 43 H 6.630673 5.161703 4.657641 5.256092 5.930989 44 H 11.100959 6.907147 4.770755 5.186336 7.115290 45 H 4.585071 6.837367 5.980140 7.034213 6.637952 46 H 4.601958 5.569611 4.236490 5.782434 3.917428 47 H 2.672986 8.953390 7.704723 9.042208 8.149799 48 H 2.675109 8.045877 6.466959 8.128962 6.150941 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967239 4.805641 0.000000 39 H 3.106218 4.656195 2.418282 0.000000 40 H 5.015896 6.213982 6.027257 4.947688 0.000000 41 H 4.496415 6.265198 4.757438 2.498574 4.295687 42 H 6.249198 7.040892 4.525797 5.268857 4.283317 43 H 6.834163 5.632787 6.630874 8.308571 9.340938 44 H 7.179363 8.307601 3.721487 4.599625 6.795825 45 H 7.954334 6.668989 7.476449 9.284421 11.194580 46 H 5.593579 5.068799 4.187075 5.924870 9.419188 47 H 9.702689 8.500486 8.802317 10.710313 13.280685 48 H 7.897304 7.324990 6.270136 7.989282 11.843310 41 42 43 44 45 41 H 0.000000 42 H 6.057132 0.000000 43 H 10.454125 7.573247 0.000000 44 H 5.576988 4.162660 9.346183 0.000000 45 H 11.632316 9.326078 2.300798 10.309552 0.000000 46 H 8.412647 7.795505 4.762602 7.312963 4.292191 47 H 13.167652 11.193191 4.724829 11.460933 2.458079 48 H 10.446754 9.977078 6.318505 8.879675 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832797 0.0629481 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0788718129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0366882645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3481. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1624 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 2.00D-15 for 3437 2639. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000052 -0.000001286 -0.000000834 2 9 0.000000037 -0.000000983 -0.000000383 3 9 -0.000000062 0.000000731 -0.000000368 4 8 0.000000118 0.000000683 0.000000271 5 7 0.000000078 -0.000000355 0.000001032 6 7 0.000000128 -0.000000164 -0.000000663 7 7 -0.000000133 0.000000206 0.000001684 8 7 -0.000000105 -0.000000267 0.000001983 9 7 0.000000039 0.000000923 0.000000476 10 6 -0.000000106 0.000000118 0.000000036 11 6 -0.000000020 -0.000000243 -0.000000886 12 6 -0.000000026 -0.000000498 0.000000553 13 6 -0.000000019 0.000000254 -0.000000252 14 6 -0.000000049 0.000000581 -0.000001353 15 6 -0.000000067 -0.000000491 -0.000000681 16 6 0.000000053 -0.000000295 -0.000000363 17 6 -0.000000015 0.000000937 -0.000000037 18 6 0.000000035 -0.000000517 -0.000000403 19 6 -0.000000046 -0.000000149 -0.000000399 20 6 0.000000012 0.000001127 -0.000000118 21 6 0.000000110 -0.000000831 0.000001548 22 6 0.000000079 -0.000001480 -0.000000766 23 6 0.000000036 0.000000584 -0.000000332 24 6 -0.000000060 -0.000000329 -0.000000351 25 6 0.000000141 0.000000134 0.000002029 26 6 -0.000000005 -0.000000586 -0.000000318 27 6 0.000000007 0.000000278 -0.000000045 28 6 0.000000057 -0.000000386 -0.000000257 29 6 0.000000031 0.000000756 0.000000246 30 6 0.000000084 0.000000386 0.000000075 31 6 -0.000000226 0.000000577 0.000000427 32 1 0.000000020 -0.000000678 -0.000001002 33 1 0.000000002 -0.000000586 0.000000652 34 1 0.000000047 -0.000001102 0.000000313 35 1 -0.000000012 0.000000908 -0.000001145 36 1 0.000000006 0.000000720 -0.000001377 37 1 0.000000019 0.000000309 -0.000001866 38 1 -0.000000057 0.000000731 0.000000667 39 1 -0.000000074 0.000001364 0.000000116 40 1 0.000000006 -0.000000577 -0.000000515 41 1 -0.000000037 0.000001681 -0.000000040 42 1 -0.000000017 -0.000001238 0.000001285 43 1 0.000000007 -0.000001782 -0.000000736 44 1 -0.000000038 0.000000651 0.000002491 45 1 0.000000031 -0.000001173 -0.000000653 46 1 -0.000000011 0.000000749 0.000000072 47 1 -0.000000005 -0.000000668 -0.000000255 48 1 -0.000000046 0.000001273 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000701 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 0.000000039 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= -3.96D-11 DEPred=-3.21D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00264 0.00385 0.00496 0.00539 0.00603 Eigenvalues --- 0.00648 0.01112 0.01245 0.01532 0.01723 Eigenvalues --- 0.01787 0.01845 0.01973 0.02012 0.02105 Eigenvalues --- 0.02150 0.02165 0.02180 0.02184 0.02197 Eigenvalues --- 0.02214 0.02231 0.02238 0.02252 0.02277 Eigenvalues --- 0.02285 0.02294 0.02368 0.02450 0.02497 Eigenvalues --- 0.02528 0.03044 0.03451 0.03907 0.04820 Eigenvalues --- 0.05059 0.05209 0.05425 0.05604 0.05686 Eigenvalues --- 0.05774 0.06195 0.06496 0.07003 0.08047 Eigenvalues --- 0.08287 0.08453 0.09251 0.09761 0.12369 Eigenvalues --- 0.13504 0.14286 0.15277 0.15682 0.15727 Eigenvalues --- 0.15911 0.15974 0.15988 0.15996 0.16005 Eigenvalues --- 0.16025 0.16042 0.16127 0.16536 0.16929 Eigenvalues --- 0.17637 0.19277 0.21101 0.21783 0.21927 Eigenvalues --- 0.22499 0.22802 0.22879 0.23574 0.23820 Eigenvalues --- 0.24245 0.24302 0.24553 0.24888 0.25295 Eigenvalues --- 0.25663 0.25905 0.26546 0.27036 0.27245 Eigenvalues --- 0.28352 0.29224 0.29891 0.31400 0.31450 Eigenvalues --- 0.32483 0.33156 0.34012 0.34087 0.34432 Eigenvalues --- 0.34571 0.34646 0.34832 0.34857 0.35289 Eigenvalues --- 0.35423 0.35494 0.35531 0.35643 0.35655 Eigenvalues --- 0.35775 0.35935 0.36143 0.36357 0.36778 Eigenvalues --- 0.37573 0.39014 0.41797 0.42545 0.42856 Eigenvalues --- 0.43035 0.44014 0.44279 0.45992 0.46307 Eigenvalues --- 0.46811 0.47191 0.47537 0.47860 0.48485 Eigenvalues --- 0.48930 0.49568 0.49831 0.50971 0.51693 Eigenvalues --- 0.53092 0.53597 0.55247 0.56350 0.61211 Eigenvalues --- 0.63843 0.67937 1.28340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.96059556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63621563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 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 0.000118 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.780007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719703 2.594769 2 9 0 -3.548505 -0.954846 1.778526 3 9 0 -6.994531 -0.945073 -1.383001 4 8 0 -0.814690 0.222589 -1.278022 5 7 0 -2.097952 2.014387 0.698581 6 7 0 1.549812 -1.063091 0.252816 7 7 0 -1.832680 2.723074 -0.422911 8 7 0 -3.638136 3.568443 0.633387 9 7 0 8.612150 1.019689 -1.665184 10 6 0 -1.509663 -0.228786 -0.144023 11 6 0 -0.881544 -1.592050 0.276930 12 6 0 -1.347337 0.810983 0.992396 13 6 0 -2.997372 -0.431838 -0.467393 14 6 0 -0.813229 -2.562903 -0.906236 15 6 0 0.483072 -1.423734 0.893568 16 6 0 -3.942579 -0.781207 0.494756 17 6 0 -3.470304 -0.266416 -1.769010 18 6 0 2.649742 -0.992356 1.080794 19 6 0 -5.287165 -0.959096 0.221179 20 6 0 -4.810816 -0.435678 -2.096707 21 6 0 -3.181660 2.524961 1.303405 22 6 0 2.404307 -1.311081 2.387670 23 6 0 -5.698475 -0.778908 -1.090279 24 6 0 3.943159 -0.575762 0.505415 25 6 0 -2.782853 3.642504 -0.414583 26 6 0 5.141584 -0.713978 1.215394 27 6 0 3.975161 -0.026234 -0.781533 28 6 0 6.343823 -0.303496 0.662322 29 6 0 5.172799 0.385639 -1.344633 30 6 0 6.363286 0.250381 -0.622607 31 6 0 7.607154 0.675825 -1.200140 32 1 0 -1.539511 -2.010873 1.044095 33 1 0 -0.290327 1.069778 1.080946 34 1 0 -1.705024 0.422721 1.945136 35 1 0 -0.146066 -2.170487 -1.674225 36 1 0 -1.805648 -2.709203 -1.339308 37 1 0 -0.434471 -3.531943 -0.572743 38 1 0 -0.993021 1.173783 -1.371702 39 1 0 -2.753562 -0.004780 -2.537702 40 1 0 -5.985370 -1.226424 1.003854 41 1 0 -5.166830 -0.304932 -3.111213 42 1 0 -3.589798 2.111637 2.214387 43 1 0 3.087509 -1.316031 3.223791 44 1 0 -2.853477 4.391699 -1.189565 45 1 0 5.144379 -1.157916 2.205004 46 1 0 3.046697 0.073338 -1.331470 47 1 0 7.268799 -0.414906 1.216610 48 1 0 5.191306 0.813113 -2.340770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441143 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606254 4.266449 6.290062 0.000000 5 N 5.064258 3.476598 6.088339 2.960449 0.000000 6 N 2.560556 5.322814 8.700323 3.096338 4.793303 7 N 5.959203 4.617086 6.404824 2.831950 1.352905 8 N 7.145802 4.666853 5.975201 4.777035 2.188951 9 N 9.352721 12.792164 15.732399 9.468399 11.012860 10 C 3.850643 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126261 6.367304 2.390661 3.829337 12 C 3.656299 2.929385 6.373150 2.405145 1.448424 13 C 5.007412 2.370958 4.132677 2.418573 2.855252 14 C 3.925560 4.156385 6.407275 2.810194 5.017722 15 C 1.747183 4.154109 7.831119 3.018339 4.303531 16 C 5.225519 1.354072 3.587092 3.732832 3.355523 17 C 6.241876 3.614563 3.609674 2.744537 3.629658 18 C 2.536185 6.237508 9.954121 4.363759 5.632689 19 C 6.530948 2.334156 2.342795 4.862820 4.386410 20 C 7.387512 4.108576 2.353183 4.131898 4.601748 21 C 5.927772 3.531200 5.813424 4.191328 1.341984 22 C 1.717087 5.994492 10.133611 5.113843 5.846546 23 C 7.486022 3.589340 1.339051 4.988948 4.895537 24 C 3.984184 7.608518 11.105654 5.143456 6.575804 25 C 7.091311 5.150881 6.302533 4.039184 2.087819 26 C 4.712210 8.711647 12.413313 6.524683 7.753835 27 C 4.967133 8.001361 11.024526 4.821939 6.575528 28 C 6.085795 9.976388 13.509502 7.435456 8.754282 29 C 6.286279 9.360138 12.239942 5.990079 7.726018 30 C 6.763712 10.269451 13.432742 7.207890 8.743557 31 C 8.195601 11.661058 14.692513 8.434391 9.979277 32 H 2.780063 2.385507 6.064979 3.302415 4.078474 33 H 3.339763 3.898904 7.421389 2.560745 2.075090 34 H 3.322121 2.307352 6.397362 3.349850 2.059537 35 H 4.385143 4.997586 6.963327 2.516117 5.191650 36 H 4.794230 3.979473 5.480745 3.095345 5.152740 37 H 3.836540 4.676227 7.098084 3.839075 5.928339 38 H 5.209740 4.580993 6.364573 0.972290 2.492700 39 H 6.446269 4.490478 4.494808 2.323298 3.870450 40 H 6.937741 2.571416 2.606653 5.834597 5.070312 41 H 8.340401 5.191427 2.595570 4.751841 5.414036 42 H 5.801121 3.097579 5.820385 4.844238 2.129021 43 H 2.454607 6.801171 11.090882 6.153115 6.660133 44 H 8.040620 6.154524 6.757727 4.641762 3.128502 45 H 4.447791 8.705708 12.659866 7.039018 8.048861 46 H 4.889546 7.363826 10.092872 3.864640 5.861415 47 H 6.789965 10.845338 14.507985 8.483654 9.690503 48 H 7.106667 9.822351 12.349217 6.127817 7.988366 6 7 8 9 10 6 N 0.000000 7 N 5.121806 0.000000 8 N 6.964965 2.256122 0.000000 9 N 7.608765 10.655479 12.721992 0.000000 10 C 3.195924 2.982548 4.421957 10.311339 0.000000 11 C 2.488347 4.473782 5.861445 10.036095 1.558918 12 C 3.528824 2.427909 3.602809 10.310076 1.548845 13 C 4.646942 3.363325 4.198159 11.761064 1.535929 14 C 3.029324 5.405037 6.924156 10.111811 2.552272 15 C 1.295592 4.928675 6.478725 8.865632 2.544698 16 C 5.504939 4.192108 4.362494 12.865838 2.575323 17 C 5.470287 3.664812 4.528335 12.151154 2.546784 18 C 1.378549 6.013123 7.780647 6.865786 4.402711 19 C 6.837841 5.089862 4.836095 14.165624 3.864744 20 C 6.809662 4.652806 4.986138 13.508528 3.841014 21 C 6.030313 2.199810 1.321419 12.254481 3.531819 22 C 2.312847 6.490441 7.962310 7.771449 4.785394 23 C 7.377149 5.258672 5.110330 14.434661 4.329455 24 C 2.455485 6.715982 8.640997 5.390403 5.502311 25 C 6.431176 1.322215 1.354708 11.759645 4.084250 26 C 3.734871 7.945925 9.785772 4.831993 6.806064 27 C 2.833244 6.435706 8.537329 4.834920 5.525463 28 C 4.871059 8.785957 10.706644 3.509047 7.895126 29 C 4.216242 7.442439 9.574726 3.511966 6.817205 30 C 5.065679 8.563173 10.612044 2.595417 7.902023 31 C 6.467326 9.690499 11.755237 1.159536 9.222259 32 H 3.326909 4.964706 5.975087 10.935296 2.142044 33 H 2.936160 2.715479 4.201364 9.316535 2.161851 34 H 3.957972 3.303872 3.918312 10.946911 2.197092 35 H 2.795678 5.325165 7.103164 9.321139 2.823316 36 H 4.062469 5.509096 6.830693 11.069839 2.769257 37 H 3.273249 6.411136 7.882493 10.185879 3.500098 38 H 3.756150 2.001382 4.092848 9.610889 1.934247 39 H 5.236988 3.572331 4.858621 11.445096 2.706873 40 H 7.574279 5.905847 5.351402 15.008543 4.727035 41 H 7.550151 5.245221 5.600176 13.917827 4.710083 42 H 6.351554 3.227485 2.150390 12.850329 3.920030 43 H 3.354874 7.336284 8.706467 7.738173 5.801574 44 H 7.157105 2.100975 2.148626 11.960655 4.924213 45 H 4.091569 8.405199 10.096584 5.634337 7.117407 46 H 2.458068 5.626268 7.795088 5.655193 4.718233 47 H 5.835739 9.765852 11.626196 3.488179 8.885233 48 H 4.848434 7.527450 9.715786 3.493030 7.128410 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863943 4.489798 17 C 3.555960 3.645977 1.394717 3.616390 4.904884 18 C 3.670941 4.385942 5.882259 4.290347 2.217115 19 C 4.451207 4.387506 2.448527 4.884605 5.827833 20 C 4.733976 4.805457 2.437880 4.682201 6.159809 21 C 4.826382 2.529661 3.451426 6.031445 5.402816 22 C 3.915480 4.530428 6.172730 4.771731 2.436427 23 C 5.072799 5.079143 2.793636 5.204050 6.524030 24 C 4.935869 5.490861 7.009853 5.344596 3.583562 25 C 5.611926 3.472435 4.080326 6.529028 6.168005 26 C 6.158717 6.669432 8.315888 6.586322 4.723247 27 C 5.211497 5.672455 6.991382 5.420232 4.117481 28 C 7.349477 7.778492 9.410136 7.667378 5.971332 29 C 6.572350 6.939365 8.257694 6.687198 5.502446 30 C 7.529361 7.897861 9.386769 7.713454 6.299076 31 C 8.909713 9.219999 10.687367 9.026549 7.716496 32 H 1.094018 2.828865 2.627415 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173570 2.617414 34 H 2.742323 1.089220 2.867182 4.223692 3.050075 35 H 2.163913 4.176492 3.550956 1.090368 2.747183 36 H 2.171226 4.247188 2.714191 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769855 3.749319 39 H 3.734439 3.886455 2.127910 3.601467 4.925733 40 H 5.168282 5.065818 3.424042 5.673241 6.472390 41 H 5.612474 5.716066 3.422344 5.377192 7.015083 42 H 4.980530 2.865937 3.743284 6.268887 5.552628 43 H 4.951116 5.401034 7.171640 5.816147 3.496374 44 H 6.468723 4.455439 4.879420 7.253232 7.020773 45 H 6.341742 6.891252 8.599826 6.866360 4.849567 46 H 4.559774 5.025137 6.126386 4.693572 3.710012 47 H 8.288350 8.705795 10.403385 8.627835 6.867909 48 H 7.036808 7.339200 8.491990 7.036321 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789944 0.000000 19 C 1.383619 2.782380 7.983392 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487643 4.161110 6.813686 4.212246 4.793777 22 C 6.644310 7.271889 1.367388 7.998520 8.540139 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888421 7.760679 1.475648 9.242652 9.133605 25 C 4.662732 4.193652 7.295969 5.277356 4.855280 26 C 9.112950 9.125327 2.510953 10.478900 10.492747 27 C 8.055403 7.514503 2.481610 9.363031 8.893297 28 C 10.298852 10.110877 3.780989 11.657800 11.491548 29 C 9.372033 8.678047 3.761301 10.661657 10.045534 30 C 10.417463 9.913668 4.270407 11.743416 11.291776 31 C 11.764011 11.132004 5.706262 13.075037 12.499810 32 H 2.754740 3.832056 4.311445 3.978485 4.800762 33 H 4.136268 4.474362 3.591156 5.461128 5.727015 34 H 2.925696 4.169653 4.659777 4.208703 5.169071 35 H 4.587820 3.832105 4.098129 5.611678 4.994792 36 H 3.412834 2.987128 5.353033 4.197494 3.843645 37 H 4.583986 4.616384 4.323894 5.549639 5.573304 38 H 4.000693 2.892915 4.896593 5.052338 4.206133 39 H 3.348493 1.083079 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383804 4.640783 7.060571 4.035261 5.154147 43 H 7.560146 8.308710 2.211072 8.903833 9.563799 44 H 5.548155 4.734371 8.026705 6.045167 5.287499 45 H 9.254170 9.528920 2.741253 10.620367 10.868866 46 H 7.274292 6.540503 2.666888 8.539900 7.911080 47 H 11.240563 11.147391 4.656993 12.607112 12.525798 48 H 9.695872 8.747330 4.628862 10.931728 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793707 8.833709 0.000000 24 C 7.811166 2.540008 9.774897 0.000000 25 C 2.087925 7.700471 5.339129 7.992459 0.000000 26 C 8.931677 3.037013 11.082744 1.399785 9.188714 27 C 7.878810 3.763278 9.707785 1.399728 7.698380 28 C 9.957207 4.417220 12.178447 2.421144 10.001343 29 C 9.021407 4.947069 10.936428 2.420534 8.646650 30 C 9.999461 5.212815 12.114629 2.794989 9.757132 31 C 11.228782 6.624937 13.385369 4.230869 10.833769 32 H 4.830909 4.224761 4.834281 5.692924 5.969448 33 H 3.244511 3.825842 6.113912 4.578366 3.881780 34 H 2.647958 4.482021 5.158033 5.913690 4.134851 35 H 6.334693 4.872574 5.753845 4.900585 6.506167 36 H 6.022774 5.793862 4.352259 6.403386 6.492629 37 H 6.910359 4.664219 5.962951 5.391204 7.550669 38 H 3.711067 5.643516 5.102303 5.563304 3.195959 39 H 4.619195 7.250471 3.371472 7.377849 4.220328 40 H 4.692910 8.503458 2.160548 9.962303 5.997877 41 H 5.606964 9.411279 2.142773 9.805368 5.342042 42 H 1.080417 6.904659 4.870583 8.178516 3.147410 43 H 7.598919 1.079762 9.802714 2.944436 8.502116 44 H 3.131663 8.541815 5.902461 8.587368 1.080221 45 H 9.148737 2.750421 11.338872 2.161119 9.630539 46 H 7.193431 4.020110 8.789910 2.144556 6.896613 47 H 10.856447 5.083089 13.175903 3.404637 10.961710 48 H 9.290694 5.885381 11.076353 3.404059 8.677723 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138674 8.075137 7.516940 8.387214 33 H 5.718874 4.781679 6.787714 6.016413 6.916940 34 H 6.978585 6.316707 8.182722 7.624199 8.468804 35 H 6.199238 4.730669 7.145891 5.910392 7.024113 36 H 7.666254 6.397436 8.729709 7.633924 8.718043 37 H 6.498519 5.637238 7.608780 6.883658 7.779329 38 H 6.920267 5.145015 7.755571 6.216047 7.451783 39 H 8.770520 6.954158 9.648409 8.025150 9.319314 40 H 11.140756 10.190203 12.368404 11.516027 12.542552 41 H 11.187057 9.438278 12.113410 10.512165 11.808688 42 H 9.231420 8.412766 10.340144 9.613989 10.515545 43 H 2.935192 4.300479 4.264965 5.302322 5.289531 44 H 9.786356 8.143398 10.491171 8.971826 10.120310 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229748 3.324489 0.000000 34 H 9.832268 2.600317 1.779572 0.000000 35 H 8.272767 3.058828 4.255713 4.717505 0.000000 36 H 10.003931 2.497820 4.736510 4.539454 1.776682 37 H 9.097620 2.479704 4.891963 4.857302 1.774825 38 H 8.616288 4.034447 2.553444 3.474544 3.463090 39 H 10.468846 4.281075 4.507418 4.623638 3.497845 40 H 13.900822 4.514714 6.141010 4.682633 6.493137 41 H 12.953330 5.773583 6.576041 6.170920 5.545566 42 H 11.793739 4.750616 3.640971 2.545055 6.731803 43 H 6.630675 5.161704 4.657643 5.256100 5.930991 44 H 11.101020 6.907146 4.770756 5.186336 7.115283 45 H 4.585070 6.837370 5.980146 7.034221 6.637961 46 H 4.601957 5.569609 4.236551 5.782479 3.917393 47 H 2.672986 8.953390 7.704744 9.042227 8.149798 48 H 2.675109 8.045875 6.467017 8.129008 6.150910 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967240 4.805640 0.000000 39 H 3.106219 4.656193 2.418279 0.000000 40 H 5.015886 6.213980 6.027255 4.947688 0.000000 41 H 4.496411 6.265194 4.757434 2.498573 4.295687 42 H 6.249195 7.040893 4.525798 5.268857 4.283317 43 H 6.834163 5.632786 6.630871 8.308567 9.340946 44 H 7.179358 8.307596 3.721485 4.599617 6.795818 45 H 7.954339 6.668992 7.476451 9.284420 11.194586 46 H 5.593554 5.068753 4.187114 5.924871 9.419201 47 H 9.702685 8.500475 8.802327 10.710312 13.280693 48 H 7.897278 7.324944 6.270174 7.989284 11.843323 41 42 43 44 45 41 H 0.000000 42 H 6.057132 0.000000 43 H 10.454124 7.573257 0.000000 44 H 5.576977 4.162660 9.346187 0.000000 45 H 11.632316 9.326087 2.300792 10.309560 0.000000 46 H 8.412645 7.795564 4.762606 7.313031 4.292191 47 H 13.167651 11.193217 4.724827 11.460960 2.458078 48 H 10.446751 9.977144 6.318509 8.879757 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832802 0.0629479 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781777423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359941980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2963. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3060 1958. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2963. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 3437 2639. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000020 -0.000001463 -0.000000855 2 9 -0.000000003 -0.000000972 -0.000000505 3 9 0.000000012 0.000000742 -0.000000378 4 8 -0.000000120 0.000000699 0.000000111 5 7 0.000000233 -0.000000520 0.000001197 6 7 0.000000042 -0.000000086 -0.000000473 7 7 -0.000000237 0.000000083 0.000001548 8 7 -0.000000036 -0.000000183 0.000001898 9 7 -0.000000018 0.000000974 0.000000520 10 6 0.000000150 -0.000000002 -0.000000035 11 6 0.000000001 -0.000000153 -0.000000690 12 6 -0.000000053 -0.000000552 0.000000524 13 6 0.000000023 0.000000241 -0.000000065 14 6 0.000000007 0.000000434 -0.000001358 15 6 0.000000034 -0.000000517 -0.000000804 16 6 -0.000000002 -0.000000287 -0.000000179 17 6 -0.000000086 0.000000932 -0.000000142 18 6 -0.000000003 -0.000000553 -0.000000560 19 6 0.000000029 -0.000000120 -0.000000398 20 6 -0.000000008 0.000001148 -0.000000133 21 6 0.000000060 -0.000000723 0.000001451 22 6 0.000000073 -0.000001344 -0.000000776 23 6 -0.000000055 0.000000597 -0.000000287 24 6 -0.000000050 -0.000000260 -0.000000325 25 6 -0.000000006 0.000000361 0.000002195 26 6 -0.000000080 -0.000000760 -0.000000435 27 6 -0.000000058 0.000000414 0.000000117 28 6 0.000000067 -0.000000452 0.000000004 29 6 -0.000000271 0.000000786 0.000000097 30 6 -0.000000087 0.000000303 0.000000204 31 6 0.000000275 0.000000708 0.000000191 32 1 0.000000045 -0.000000547 -0.000001085 33 1 -0.000000019 -0.000000615 0.000000627 34 1 0.000000035 -0.000001111 0.000000340 35 1 -0.000000020 0.000000914 -0.000001131 36 1 -0.000000040 0.000000707 -0.000001416 37 1 -0.000000007 0.000000295 -0.000001859 38 1 0.000000015 0.000000723 0.000000731 39 1 0.000000019 0.000001331 0.000000052 40 1 0.000000011 -0.000000545 -0.000000544 41 1 -0.000000035 0.000001669 -0.000000045 42 1 0.000000031 -0.000001244 0.000001317 43 1 0.000000048 -0.000001788 -0.000000693 44 1 -0.000000018 0.000000599 0.000002514 45 1 0.000000045 -0.000001274 -0.000000693 46 1 0.000000015 0.000000757 0.000000090 47 1 0.000000065 -0.000000707 -0.000000296 48 1 -0.000000003 0.000001358 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002514 RMS 0.000000707 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 0.000000096 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= 4.41D-11 DEPred=-9.78D-12 R=-4.51D+00 Trust test=-4.51D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00264 0.00385 0.00496 0.00539 0.00603 Eigenvalues --- 0.00648 0.01112 0.01245 0.01532 0.01723 Eigenvalues --- 0.01787 0.01845 0.01973 0.02012 0.02105 Eigenvalues --- 0.02150 0.02165 0.02180 0.02184 0.02197 Eigenvalues --- 0.02214 0.02231 0.02238 0.02252 0.02277 Eigenvalues --- 0.02285 0.02294 0.02368 0.02450 0.02497 Eigenvalues --- 0.02528 0.03044 0.03451 0.03907 0.04820 Eigenvalues --- 0.05059 0.05209 0.05425 0.05604 0.05686 Eigenvalues --- 0.05774 0.06195 0.06496 0.07003 0.08047 Eigenvalues --- 0.08287 0.08453 0.09251 0.09761 0.12369 Eigenvalues --- 0.13504 0.14286 0.15277 0.15682 0.15727 Eigenvalues --- 0.15911 0.15974 0.15988 0.15996 0.16005 Eigenvalues --- 0.16025 0.16042 0.16127 0.16536 0.16929 Eigenvalues --- 0.17637 0.19277 0.21101 0.21783 0.21927 Eigenvalues --- 0.22499 0.22802 0.22879 0.23574 0.23820 Eigenvalues --- 0.24245 0.24302 0.24553 0.24888 0.25295 Eigenvalues --- 0.25663 0.25905 0.26546 0.27036 0.27245 Eigenvalues --- 0.28352 0.29224 0.29891 0.31400 0.31450 Eigenvalues --- 0.32483 0.33156 0.34012 0.34087 0.34432 Eigenvalues --- 0.34571 0.34646 0.34832 0.34857 0.35289 Eigenvalues --- 0.35423 0.35494 0.35531 0.35643 0.35655 Eigenvalues --- 0.35775 0.35935 0.36143 0.36357 0.36778 Eigenvalues --- 0.37573 0.39014 0.41797 0.42545 0.42856 Eigenvalues --- 0.43035 0.44014 0.44279 0.45992 0.46307 Eigenvalues --- 0.46811 0.47191 0.47537 0.47860 0.48485 Eigenvalues --- 0.48930 0.49568 0.49831 0.50971 0.51693 Eigenvalues --- 0.53092 0.53597 0.55247 0.56350 0.61211 Eigenvalues --- 0.63843 0.67937 1.28340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.75767174D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63621562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 0.00000 0.00000 2.90249 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 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0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00001 0.00001 -3.11709 D105 3.13141 -0.00000 0.00000 -0.00001 -0.00001 3.13141 D106 -0.00902 -0.00000 0.00000 -0.00001 -0.00001 -0.00903 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13440 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D110 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12247 D112 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01229 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D119 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-9.106054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719792 2.594755 2 9 0 -3.548489 -0.954793 1.778551 3 9 0 -6.994557 -0.945025 -1.382930 4 8 0 -0.814695 0.222520 -1.278064 5 7 0 -2.097890 2.014381 0.698525 6 7 0 1.549796 -1.063113 0.252816 7 7 0 -1.832620 2.723040 -0.422985 8 7 0 -3.638035 3.568477 0.633330 9 7 0 8.612099 1.019855 -1.665117 10 6 0 -1.509657 -0.228820 -0.144045 11 6 0 -0.881557 -1.592087 0.276927 12 6 0 -1.347296 0.810967 0.992353 13 6 0 -2.997375 -0.431851 -0.467389 14 6 0 -0.813257 -2.562958 -0.906226 15 6 0 0.483061 -1.423780 0.893562 16 6 0 -3.942577 -0.781176 0.494782 17 6 0 -3.470321 -0.266453 -1.769004 18 6 0 2.649728 -0.992392 1.080792 19 6 0 -5.287170 -0.959044 0.221227 20 6 0 -4.810841 -0.435694 -2.096679 21 6 0 -3.181574 2.524995 1.303359 22 6 0 2.404301 -1.311156 2.387660 23 6 0 -5.698494 -0.778879 -1.090229 24 6 0 3.943138 -0.575764 0.505423 25 6 0 -2.782768 3.642497 -0.414656 26 6 0 5.141573 -0.714043 1.215372 27 6 0 3.975122 -0.026136 -0.781482 28 6 0 6.343805 -0.303518 0.662315 29 6 0 5.172752 0.385779 -1.344568 30 6 0 6.363249 0.250462 -0.622570 31 6 0 7.607110 0.675952 -1.200087 32 1 0 -1.539529 -2.010889 1.044098 33 1 0 -0.290280 1.069743 1.080883 34 1 0 -1.704978 0.422729 1.945105 35 1 0 -0.146088 -2.170563 -1.674219 36 1 0 -1.805679 -2.709248 -1.339296 37 1 0 -0.434516 -3.532000 -0.572717 38 1 0 -0.993005 1.173717 -1.371756 39 1 0 -2.753583 -0.004851 -2.537712 40 1 0 -5.985370 -1.226338 1.003918 41 1 0 -5.166866 -0.304967 -3.111183 42 1 0 -3.589706 2.111699 2.214356 43 1 0 3.087506 -1.316120 3.223777 44 1 0 -2.853386 4.391679 -1.189651 45 1 0 5.144381 -1.158063 2.204945 46 1 0 3.046649 0.073482 -1.331397 47 1 0 7.268790 -0.414976 1.216579 48 1 0 5.191245 0.813333 -2.340671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740249 4.676584 0.000000 4 O 4.606286 4.266449 6.290059 0.000000 5 N 5.064298 3.476591 6.088340 2.960449 0.000000 6 N 2.560557 5.322792 8.700320 3.096331 4.793250 7 N 5.959247 4.617079 6.404825 2.831949 1.352905 8 N 7.145841 4.666853 5.975219 4.777039 2.188952 9 N 9.352718 12.792106 15.732389 9.468368 11.012708 10 C 3.850664 2.894865 5.668501 1.404521 2.467366 11 C 2.837047 3.126267 6.367305 2.390662 3.829337 12 C 3.656337 2.929380 6.373149 2.405146 1.448424 13 C 5.007420 2.370958 4.132677 2.418571 2.855255 14 C 3.925540 4.156406 6.407294 2.810187 5.017723 15 C 1.747183 4.154100 7.831117 3.018350 4.303522 16 C 5.225519 1.354072 3.587092 3.732831 3.355521 17 C 6.241883 3.614563 3.609674 2.744534 3.629665 18 C 2.536185 6.237481 9.954115 4.363765 5.632645 19 C 6.530943 2.334156 2.342795 4.862818 4.386408 20 C 7.387513 4.108576 2.353183 4.131895 4.601754 21 C 5.927808 3.531198 5.813435 4.191331 1.341984 22 C 1.717087 5.994474 10.133604 5.113867 5.846546 23 C 7.486018 3.589340 1.339051 4.988945 4.895538 24 C 3.984183 7.608481 11.105647 5.143448 6.575725 25 C 7.091354 5.150879 6.302545 4.039187 2.087820 26 C 4.712211 8.711619 12.413307 6.524685 7.753790 27 C 4.967129 8.001305 11.024515 4.821905 6.575379 28 C 6.085795 9.976353 13.509495 7.435450 8.754210 29 C 6.286275 9.360077 12.239931 5.990042 7.725853 30 C 6.763710 10.269400 13.432733 7.207867 8.743431 31 C 8.195599 11.661003 14.692504 8.434363 9.979136 32 H 2.780058 2.385514 6.064970 3.302414 4.078479 33 H 3.339814 3.898899 7.421387 2.560748 2.075089 34 H 3.322150 2.307344 6.397359 3.349851 2.059538 35 H 4.385126 4.997605 6.963356 2.516113 5.191648 36 H 4.794214 3.979506 5.480771 3.095329 5.152745 37 H 3.836504 4.676247 7.098100 3.839071 5.928340 38 H 5.209776 4.580991 6.364575 0.972290 2.492699 39 H 6.446279 4.490477 4.494809 2.323294 3.870460 40 H 6.937732 2.571416 2.606653 5.834595 5.070308 41 H 8.340403 5.191427 2.595570 4.751837 5.414043 42 H 5.801151 3.097580 5.820398 4.844242 2.129021 43 H 2.454609 6.801152 11.090873 6.153143 6.660141 44 H 8.040663 6.154523 6.757741 4.641763 3.128502 45 H 4.447793 8.705694 12.659859 7.039030 8.048863 46 H 4.889540 7.363760 10.092860 3.864587 5.861225 47 H 6.789966 10.845310 14.507979 8.483654 9.690452 48 H 7.106663 9.822281 12.349205 6.127766 7.988162 6 7 8 9 10 6 N 0.000000 7 N 5.121757 0.000000 8 N 6.964912 2.256122 0.000000 9 N 7.608767 10.655322 12.721796 0.000000 10 C 3.195903 2.982548 4.421964 10.311294 0.000000 11 C 2.488347 4.473781 5.861451 10.036098 1.558917 12 C 3.528772 2.427909 3.602810 10.309962 1.548845 13 C 4.646930 3.363326 4.198172 11.761033 1.535929 14 C 3.029345 5.405035 6.924167 10.111864 2.552272 15 C 1.295593 4.928671 6.478718 8.865632 2.544697 16 C 5.504924 4.192105 4.362502 12.865797 2.575324 17 C 5.470283 3.664819 4.528357 12.151142 2.546784 18 C 1.378549 6.013088 7.780598 6.865786 4.402699 19 C 6.837831 5.089859 4.836106 14.165592 3.864745 20 C 6.809661 4.652811 4.986161 13.508522 3.841014 21 C 6.030259 2.199810 1.321420 12.254306 3.531824 22 C 2.312848 6.490452 7.962306 7.771445 4.785400 23 C 7.377145 5.258672 5.110348 14.434646 4.329455 24 C 2.455484 6.715908 8.640906 5.390403 5.502286 25 C 6.431127 1.322215 1.354708 11.759460 4.084255 26 C 3.734867 7.945887 9.785717 4.831994 6.806051 27 C 2.833249 6.435554 8.537159 4.834921 5.525415 28 C 4.871057 8.785890 10.706555 3.509047 7.895104 29 C 4.216246 7.442267 9.574529 3.511967 6.817153 30 C 5.065680 8.563046 10.611889 2.595418 7.901984 31 C 6.467327 9.690354 11.755058 1.159536 9.222217 32 H 3.326911 4.964708 5.975097 10.935301 2.142043 33 H 2.936094 2.715479 4.201362 9.316402 2.161850 34 H 3.957919 3.303873 3.918315 10.946796 2.197092 35 H 2.795699 5.325160 7.103172 9.321195 2.823318 36 H 4.062486 5.509093 6.830711 11.069889 2.769256 37 H 3.273286 6.411134 7.882503 10.185968 3.500098 38 H 3.756125 2.001380 4.092850 9.610814 1.934247 39 H 5.236987 3.572343 4.858645 11.445093 2.706872 40 H 7.574267 5.905842 5.351408 15.008504 4.727035 41 H 7.550154 5.245229 5.600202 13.917835 4.710083 42 H 6.351500 3.227485 2.150391 12.850155 3.920037 43 H 3.354874 7.336303 8.706469 7.738164 5.801583 44 H 7.157057 2.100975 2.148626 11.960460 4.924216 45 H 4.091560 8.405208 10.096582 5.634339 7.117406 46 H 2.458078 5.626068 7.794879 5.655194 4.718169 47 H 5.835736 9.765807 11.626130 3.488178 8.885218 48 H 4.848440 7.527230 9.715538 3.493030 7.128348 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908090 3.082948 0.000000 15 C 1.506900 2.890340 3.866465 2.493472 0.000000 16 C 3.174095 3.085122 1.393272 3.863963 4.489792 17 C 3.555958 3.645979 1.394717 3.616395 4.904885 18 C 3.670941 4.385901 5.882249 4.290359 2.217114 19 C 4.451210 4.387503 2.448527 4.884628 5.827828 20 C 4.733975 4.805458 2.437880 4.682212 6.159810 21 C 4.826387 2.529663 3.451437 6.031456 5.402806 22 C 3.915480 4.530427 6.172730 4.771726 2.436427 23 C 5.072800 5.079142 2.793635 5.204069 6.524028 24 C 4.935869 5.490793 7.009836 5.344622 3.583561 25 C 5.611930 3.472436 4.080337 6.529034 6.168001 26 C 6.158713 6.669394 8.315877 6.586325 4.723243 27 C 5.211503 5.672333 6.991350 5.420295 4.117483 28 C 7.349475 7.778434 9.410120 7.667394 5.971330 29 C 6.572355 6.939237 8.257659 6.687264 5.502448 30 C 7.529362 7.897762 9.386742 7.713497 6.299076 31 C 8.909716 9.219892 10.687337 9.026598 7.716496 32 H 1.094018 2.828870 2.627408 2.153140 2.111452 33 H 2.842761 1.091827 3.461257 4.173562 2.617404 34 H 2.742321 1.089221 2.867181 4.223692 3.050058 35 H 2.163913 4.176486 3.550972 1.090368 2.747182 36 H 2.171227 4.247190 2.714204 1.092635 3.446217 37 H 2.164487 4.705739 4.023713 1.092572 2.726997 38 H 3.221839 2.417875 2.722724 3.769850 3.749324 39 H 3.734433 3.886459 2.127910 3.601461 4.925735 40 H 5.168287 5.065814 3.424042 5.673266 6.472384 41 H 5.612472 5.716068 3.422344 5.377199 7.015084 42 H 4.980536 2.865938 3.743295 6.268901 5.552616 43 H 4.951116 5.401039 7.171641 5.816140 3.496374 44 H 6.468725 4.455440 4.879430 7.253236 7.020770 45 H 6.341731 6.891250 8.599822 6.866335 4.849560 46 H 4.559784 5.024983 6.126345 4.693662 3.710016 47 H 8.288347 8.705754 10.403374 8.627839 6.867907 48 H 7.036817 7.339045 8.491948 7.036407 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621669 6.789943 0.000000 19 C 1.383619 2.782381 7.983377 0.000000 20 C 2.754798 1.390326 8.128119 2.423525 0.000000 21 C 3.487648 4.161126 6.813636 4.212253 4.793793 22 C 6.644300 7.271895 1.367388 7.998509 8.540141 23 C 2.365483 2.384967 8.628541 1.386205 1.385151 24 C 7.888396 7.760674 1.475648 9.242632 9.133603 25 C 4.662737 4.193671 7.295929 5.277362 4.855299 26 C 9.112932 9.125326 2.510953 10.478885 10.492746 27 C 8.055363 7.514491 2.481609 9.363001 8.893291 28 C 10.298829 10.110873 3.780989 11.657781 11.491547 29 C 9.371990 8.678033 3.761300 10.661624 10.045527 30 C 10.417428 9.913658 4.270406 11.743388 11.291771 31 C 11.763973 11.131993 5.706261 13.075007 12.499806 32 H 2.754738 3.832044 4.311445 3.978480 4.800750 33 H 4.136265 4.474365 3.591107 5.461126 5.727016 34 H 2.925691 4.169654 4.659729 4.208699 5.169070 35 H 4.587842 3.832121 4.098141 5.611704 4.994814 36 H 3.412863 2.987128 5.353043 4.197527 3.843655 37 H 4.584002 4.616385 4.323917 5.549658 5.573310 38 H 4.000692 2.892921 4.896583 5.052338 4.206137 39 H 3.348493 1.083080 6.577581 3.865397 2.147661 40 H 2.151835 3.864705 8.638608 1.082374 3.408568 41 H 3.837791 2.163606 8.896311 3.398124 1.083080 42 H 3.383811 4.640799 7.060517 4.035270 5.154164 43 H 7.560135 8.308716 2.211071 8.903820 9.563801 44 H 5.548160 4.734390 8.026668 6.045173 5.287519 45 H 9.254161 9.528921 2.741251 10.620358 10.868865 46 H 7.274245 6.540486 2.666888 8.539865 7.911072 47 H 11.240544 11.147389 4.656993 12.607096 12.525797 48 H 9.695821 8.747313 4.628862 10.931689 10.082724 21 22 23 24 25 21 C 0.000000 22 C 6.862490 0.000000 23 C 4.793719 8.833704 0.000000 24 C 7.811077 2.540007 9.774887 0.000000 25 C 2.087925 7.700477 5.339141 7.992376 0.000000 26 C 8.931623 3.037015 11.082737 1.399785 9.188668 27 C 7.878650 3.763272 9.707769 1.399728 7.698214 28 C 9.957122 4.417221 12.178438 2.421144 10.001262 29 C 9.021226 4.947063 10.936411 2.420534 8.646458 30 C 9.999318 5.212812 12.114615 2.794988 9.756985 31 C 11.228620 6.624933 13.385354 4.230869 10.833599 32 H 4.830919 4.224759 4.834272 5.692925 5.969454 33 H 3.244509 3.825848 6.113911 4.578282 3.881778 34 H 2.647961 4.482007 5.158031 5.913618 4.134853 35 H 6.334700 4.872569 5.753872 4.900611 6.506171 36 H 6.022792 5.793858 4.352283 6.403408 6.492637 37 H 6.910368 4.664211 5.962965 5.391249 7.550674 38 H 3.711068 5.643535 5.102305 5.563271 3.195961 39 H 4.619213 7.250482 3.371472 7.377850 4.220352 40 H 4.692913 8.503441 2.160548 9.962279 5.997880 41 H 5.606982 9.411284 2.142773 9.805373 5.342065 42 H 1.080417 6.904644 4.870597 8.178426 3.147410 43 H 7.598917 1.079762 9.802708 2.944432 8.502129 44 H 3.131663 8.541824 5.902474 8.587286 1.080221 45 H 9.148732 2.750429 11.338866 2.161118 9.630544 46 H 7.193234 4.020102 8.789892 2.144556 6.896404 47 H 10.856384 5.083092 13.175896 3.404638 10.961653 48 H 9.290471 5.885374 11.076333 3.404059 8.677476 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786374 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807957 6.138678 8.075137 7.516945 8.387217 33 H 5.718829 4.781527 6.787645 6.016256 6.916822 34 H 6.978540 6.316588 8.182658 7.624073 8.468703 35 H 6.199238 4.730741 7.145905 5.910466 7.024158 36 H 7.666256 6.397492 8.729723 7.633984 8.718082 37 H 6.498532 5.637337 7.608813 6.883763 7.779403 38 H 6.920254 5.144935 7.755543 6.215959 7.451722 39 H 8.770524 6.954154 9.648411 8.025146 9.319312 40 H 11.140737 10.190168 12.368380 11.515988 12.542519 41 H 11.187062 9.438284 12.113416 10.512172 11.808694 42 H 9.231361 8.412610 10.340056 9.613814 10.515402 43 H 2.935197 4.300468 4.264966 5.302310 5.289524 44 H 9.786312 8.143230 10.491090 8.971628 10.120159 45 H 1.084627 3.401055 2.132738 3.870827 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793697 0.000000 33 H 8.229621 3.324496 0.000000 34 H 9.832158 2.600324 1.779572 0.000000 35 H 8.272818 3.058827 4.255698 4.717500 0.000000 36 H 10.003977 2.497820 4.736504 4.539461 1.776682 37 H 9.097703 2.479702 4.891956 4.857302 1.774826 38 H 8.616219 4.034446 2.553443 3.474543 3.463086 39 H 10.468844 4.281060 4.507421 4.623639 3.497851 40 H 13.900786 4.514713 6.141006 4.682628 6.493165 41 H 12.953338 5.773570 6.576043 6.170920 5.545587 42 H 11.793578 4.750628 3.640968 2.545058 6.731812 43 H 6.630667 5.161702 4.657658 5.256092 5.930984 44 H 11.100843 6.907151 4.770754 5.186338 7.115286 45 H 4.585072 6.837363 5.980148 7.034212 6.637931 46 H 4.601958 5.569615 4.236357 5.782335 3.917503 47 H 2.672986 8.953389 7.704696 9.042180 8.149798 48 H 2.675109 8.045882 6.466831 8.128859 6.151009 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967230 4.805637 0.000000 39 H 3.106201 4.656184 2.418287 0.000000 40 H 5.015924 6.214003 6.027254 4.947688 0.000000 41 H 4.496414 6.265197 4.757440 2.498575 4.295687 42 H 6.249218 7.040905 4.525800 5.268874 4.283323 43 H 6.834157 5.632773 6.630896 8.308580 9.340927 44 H 7.179363 8.307600 3.721486 4.599642 6.795821 45 H 7.954316 6.668963 7.476462 9.284424 11.194573 46 H 5.593633 5.068886 4.186998 5.924865 9.419161 47 H 9.702688 8.500491 8.802311 10.710316 13.280673 48 H 7.897359 7.325078 6.270058 7.989277 11.843279 41 42 43 44 45 41 H 0.000000 42 H 6.057150 0.000000 43 H 10.454129 7.573245 0.000000 44 H 5.577003 4.162660 9.346203 0.000000 45 H 11.632317 9.326077 2.300812 10.309568 0.000000 46 H 8.412651 7.795377 4.762592 7.312819 4.292190 47 H 13.167656 11.193150 4.724832 11.460904 2.458081 48 H 10.446758 9.976930 6.318495 8.879499 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483004 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832787 0.0629487 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0800636234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0378800764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3414 3123. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000112 -0.000001529 -0.000001099 2 9 0.000000039 -0.000001004 -0.000000381 3 9 -0.000000048 0.000000739 -0.000000374 4 8 0.000000193 0.000000753 0.000000302 5 7 -0.000000378 -0.000000180 0.000001033 6 7 -0.000000113 -0.000000172 -0.000000463 7 7 0.000000380 0.000000467 0.000001678 8 7 0.000000214 -0.000000444 0.000002351 9 7 -0.000000123 0.000000833 0.000000547 10 6 -0.000000253 0.000000171 -0.000000063 11 6 0.000000057 -0.000000058 -0.000000949 12 6 0.000000121 -0.000000506 0.000000448 13 6 -0.000000051 0.000000232 -0.000000254 14 6 -0.000000010 0.000000498 -0.000001325 15 6 -0.000000068 -0.000000469 -0.000000555 16 6 -0.000000010 -0.000000317 -0.000000410 17 6 0.000000107 0.000000972 0.000000105 18 6 0.000000094 -0.000000756 -0.000000496 19 6 0.000000007 -0.000000117 -0.000000416 20 6 -0.000000144 0.000001043 -0.000000110 21 6 -0.000000043 -0.000000839 0.000001534 22 6 -0.000000022 -0.000001154 -0.000000635 23 6 0.000000066 0.000000568 -0.000000329 24 6 0.000000150 -0.000000367 -0.000000272 25 6 -0.000000113 -0.000000252 0.000001825 26 6 0.000000121 -0.000000537 -0.000000486 27 6 0.000000069 0.000000469 -0.000000107 28 6 -0.000000176 -0.000000330 -0.000000413 29 6 0.000000270 0.000000683 0.000000368 30 6 0.000000031 0.000000369 0.000000029 31 6 -0.000000181 0.000000629 0.000000418 32 1 0.000000021 -0.000000659 -0.000000929 33 1 0.000000054 -0.000000621 0.000000667 34 1 -0.000000027 -0.000001007 0.000000238 35 1 -0.000000035 0.000000880 -0.000001117 36 1 -0.000000008 0.000000714 -0.000001410 37 1 -0.000000001 0.000000292 -0.000001902 38 1 -0.000000119 0.000000705 0.000000700 39 1 -0.000000063 0.000001424 0.000000117 40 1 0.000000015 -0.000000578 -0.000000559 41 1 -0.000000036 0.000001689 -0.000000056 42 1 -0.000000015 -0.000001210 0.000001250 43 1 0.000000049 -0.000001773 -0.000000691 44 1 -0.000000020 0.000000682 0.000002481 45 1 0.000000026 -0.000001214 -0.000000533 46 1 -0.000000056 0.000000719 0.000000018 47 1 -0.000000028 -0.000000679 -0.000000234 48 1 -0.000000056 0.000001241 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000082 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 200 257 DE= -3.64D-12 DEPred=-9.11D-11 R= 4.00D-02 Trust test= 4.00D-02 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00262 0.00371 0.00392 0.00496 0.00568 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01699 Eigenvalues --- 0.01787 0.01844 0.01973 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02251 0.02277 Eigenvalues --- 0.02285 0.02293 0.02368 0.02438 0.02497 Eigenvalues --- 0.02527 0.03047 0.03456 0.03907 0.04817 Eigenvalues --- 0.05049 0.05155 0.05428 0.05604 0.05686 Eigenvalues --- 0.05775 0.06218 0.06496 0.06983 0.08038 Eigenvalues --- 0.08286 0.08460 0.09250 0.09904 0.12375 Eigenvalues --- 0.13504 0.14299 0.15277 0.15684 0.15732 Eigenvalues --- 0.15914 0.15974 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16043 0.16132 0.16553 0.16927 Eigenvalues --- 0.17660 0.19280 0.21008 0.21745 0.21925 Eigenvalues --- 0.22499 0.22802 0.22898 0.23610 0.23820 Eigenvalues --- 0.24244 0.24295 0.24553 0.24887 0.25297 Eigenvalues --- 0.25668 0.25907 0.26524 0.27038 0.27241 Eigenvalues --- 0.28358 0.29260 0.29893 0.31404 0.31461 Eigenvalues --- 0.32491 0.33154 0.34011 0.34100 0.34434 Eigenvalues --- 0.34574 0.34649 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35775 0.35958 0.36145 0.36365 0.36778 Eigenvalues --- 0.37605 0.39009 0.41808 0.42559 0.42901 Eigenvalues --- 0.43039 0.44016 0.44289 0.45989 0.46319 Eigenvalues --- 0.46816 0.47194 0.47553 0.47860 0.48566 Eigenvalues --- 0.48950 0.49568 0.49821 0.51051 0.51693 Eigenvalues --- 0.53143 0.53596 0.55244 0.56350 0.61207 Eigenvalues --- 0.63865 0.68323 1.28387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.05436215D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67271 0.32729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 -0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 -0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 -0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 -0.00000 0.00000 -0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 0.00000 2.94593 R17 2.92689 -0.00000 -0.00000 -0.00000 -0.00000 2.92689 R18 2.90249 0.00000 -0.00000 0.00000 -0.00000 2.90248 R19 2.89511 0.00000 -0.00000 0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 -0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 -0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90990 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 0.00000 1.90263 A20 1.87595 -0.00000 -0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 -0.00000 0.00000 1.89662 A25 1.94773 0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 -0.00000 0.00000 0.00000 1.90866 A27 2.14703 0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 -0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 -0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 -0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 -0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 A41 2.15912 0.00000 0.00000 -0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 -0.00000 0.00000 -0.00000 2.00299 A46 2.07106 -0.00000 -0.00000 0.00000 -0.00000 2.07106 A47 2.20904 0.00000 0.00000 -0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 0.00000 -0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.546387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719759 2.594761 2 9 0 -3.548496 -0.954810 1.778542 3 9 0 -6.994545 -0.945047 -1.382959 4 8 0 -0.814693 0.222547 -1.278047 5 7 0 -2.097915 2.014385 0.698545 6 7 0 1.549802 -1.063103 0.252817 7 7 0 -1.832644 2.723053 -0.422959 8 7 0 -3.638076 3.568464 0.633348 9 7 0 8.612118 1.019791 -1.665143 10 6 0 -1.509660 -0.228805 -0.144036 11 6 0 -0.881552 -1.592071 0.276930 12 6 0 -1.347312 0.810976 0.992370 13 6 0 -2.997374 -0.431845 -0.467390 14 6 0 -0.813247 -2.562936 -0.906227 15 6 0 0.483066 -1.423761 0.893566 16 6 0 -3.942578 -0.781186 0.494772 17 6 0 -3.470314 -0.266441 -1.769006 18 6 0 2.649734 -0.992379 1.080793 19 6 0 -5.287168 -0.959064 0.221208 20 6 0 -4.810830 -0.435691 -2.096691 21 6 0 -3.181608 2.524983 1.303375 22 6 0 2.404305 -1.311129 2.387664 23 6 0 -5.698486 -0.778893 -1.090249 24 6 0 3.943146 -0.575763 0.505420 25 6 0 -2.782803 3.642499 -0.414631 26 6 0 5.141579 -0.714026 1.215377 27 6 0 3.975136 -0.026166 -0.781498 28 6 0 6.343813 -0.303518 0.662314 29 6 0 5.172769 0.385734 -1.344590 30 6 0 6.363263 0.250431 -0.622585 31 6 0 7.607127 0.675903 -1.200107 32 1 0 -1.539522 -2.010881 1.044100 33 1 0 -0.290298 1.069759 1.080907 34 1 0 -1.704996 0.422729 1.945117 35 1 0 -0.146080 -2.170534 -1.674219 36 1 0 -1.805668 -2.709231 -1.339297 37 1 0 -0.434500 -3.531977 -0.572723 38 1 0 -0.993012 1.173743 -1.371735 39 1 0 -2.753574 -0.004826 -2.537708 40 1 0 -5.985370 -1.226370 1.003893 41 1 0 -5.166850 -0.304959 -3.111196 42 1 0 -3.589743 2.111678 2.214367 43 1 0 3.087510 -1.316090 3.223782 44 1 0 -2.853424 4.391684 -1.189623 45 1 0 5.144383 -1.158022 2.204961 46 1 0 3.046665 0.073441 -1.331419 47 1 0 7.268796 -0.414964 1.216584 48 1 0 5.191267 0.813263 -2.340703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740253 4.676584 0.000000 4 O 4.606274 4.266449 6.290061 0.000000 5 N 5.064287 3.476593 6.088341 2.960449 0.000000 6 N 2.560557 5.322801 8.700320 3.096332 4.793271 7 N 5.959234 4.617081 6.404825 2.831948 1.352905 8 N 7.145831 4.666851 5.975212 4.777037 2.188951 9 N 9.352719 12.792129 15.732392 9.468379 11.012767 10 C 3.850658 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367304 2.390661 3.829337 12 C 3.656326 2.929382 6.373151 2.405145 1.448424 13 C 5.007419 2.370958 4.132677 2.418572 2.855254 14 C 3.925546 4.156397 6.407284 2.810190 5.017722 15 C 1.747182 4.154105 7.831117 3.018345 4.303527 16 C 5.225521 1.354072 3.587092 3.732832 3.355522 17 C 6.241881 3.614563 3.609674 2.744535 3.629664 18 C 2.536185 6.237493 9.954117 4.363762 5.632665 19 C 6.530947 2.334156 2.342795 4.862819 4.386409 20 C 7.387514 4.108576 2.353183 4.131897 4.601753 21 C 5.927799 3.531198 5.813432 4.191329 1.341984 22 C 1.717087 5.994484 10.133608 5.113858 5.846551 23 C 7.486021 3.589340 1.339051 4.988946 4.895539 24 C 3.984183 7.608496 11.105649 5.143450 6.575757 25 C 7.091342 5.150878 6.302540 4.039185 2.087819 26 C 4.712210 8.711632 12.413309 6.524684 7.753813 27 C 4.967131 8.001326 11.024518 4.821916 6.575433 28 C 6.085795 9.976369 13.509497 7.435452 8.754242 29 C 6.286276 9.360100 12.239934 5.990054 7.725914 30 C 6.763710 10.269420 13.432736 7.207875 8.743481 31 C 8.195599 11.661025 14.692507 8.434373 9.979191 32 H 2.780060 2.385512 6.064973 3.302414 4.078477 33 H 3.339799 3.898901 7.421389 2.560746 2.075090 34 H 3.322144 2.307348 6.397361 3.349851 2.059538 35 H 4.385131 4.997597 6.963342 2.516115 5.191649 36 H 4.794219 3.979492 5.480757 3.095336 5.152742 37 H 3.836515 4.676239 7.098090 3.839073 5.928339 38 H 5.209765 4.580991 6.364574 0.972290 2.492699 39 H 6.446276 4.490477 4.494808 2.323296 3.870458 40 H 6.937738 2.571416 2.606653 5.834596 5.070310 41 H 8.340402 5.191427 2.595570 4.751839 5.414042 42 H 5.801144 3.097579 5.820395 4.844240 2.129021 43 H 2.454608 6.801163 11.090878 6.153133 6.660143 44 H 8.040651 6.154521 6.757734 4.641761 3.128502 45 H 4.447792 8.705703 12.659862 7.039026 8.048871 46 H 4.889542 7.363784 10.092863 3.864604 5.861291 47 H 6.789965 10.845323 14.507981 8.483654 9.690478 48 H 7.106664 9.822307 12.349208 6.127783 7.988234 6 7 8 9 10 6 N 0.000000 7 N 5.121776 0.000000 8 N 6.964933 2.256122 0.000000 9 N 7.608766 10.655383 12.721873 0.000000 10 C 3.195911 2.982547 4.421960 10.311311 0.000000 11 C 2.488347 4.473781 5.861448 10.036097 1.558917 12 C 3.528793 2.427909 3.602809 10.310006 1.548845 13 C 4.646934 3.363325 4.198166 11.761044 1.535929 14 C 3.029337 5.405035 6.924161 10.111844 2.552272 15 C 1.295593 4.928673 6.478721 8.865632 2.544698 16 C 5.504930 4.192105 4.362497 12.865813 2.575323 17 C 5.470284 3.664816 4.528349 12.151146 2.546784 18 C 1.378549 6.013104 7.780620 6.865786 4.402704 19 C 6.837835 5.089860 4.836101 14.165604 3.864745 20 C 6.809660 4.652810 4.986153 13.508523 3.841014 21 C 6.030280 2.199810 1.321419 12.254374 3.531822 22 C 2.312848 6.490452 7.962313 7.771446 4.785400 23 C 7.377146 5.258672 5.110341 14.434651 4.329455 24 C 2.455484 6.715939 8.640944 5.390402 5.502296 25 C 6.431146 1.322215 1.354708 11.759533 4.084252 26 C 3.734868 7.945908 9.785746 4.831994 6.806057 27 C 2.833247 6.435609 8.537221 4.834921 5.525432 28 C 4.871057 8.785921 10.706596 3.509047 7.895114 29 C 4.216245 7.442330 9.574601 3.511966 6.817172 30 C 5.065679 8.563096 10.611951 2.595417 7.901999 31 C 6.467327 9.690411 11.755129 1.159536 9.222233 32 H 3.326911 4.964706 5.975092 10.935299 2.142043 33 H 2.936120 2.715479 4.201363 9.316454 2.161850 34 H 3.957940 3.303872 3.918314 10.946841 2.197092 35 H 2.795691 5.325162 7.103168 9.321175 2.823317 36 H 4.062480 5.509093 6.830702 11.069871 2.769256 37 H 3.273273 6.411134 7.882497 10.185935 3.500098 38 H 3.756135 2.001380 4.092848 9.610844 1.934247 39 H 5.236986 3.572339 4.858636 11.445093 2.706872 40 H 7.574271 5.905843 5.351404 15.008519 4.727035 41 H 7.550151 5.245227 5.600193 13.917830 4.710083 42 H 6.351522 3.227485 2.150391 12.850222 3.920034 43 H 3.354874 7.336301 8.706475 7.738167 5.801582 44 H 7.157076 2.100975 2.148626 11.960537 4.924214 45 H 4.091562 8.405213 10.096594 5.634338 7.117409 46 H 2.458076 5.626136 7.794951 5.655194 4.718191 47 H 5.835737 9.765832 11.626165 3.488178 8.885225 48 H 4.848439 7.527308 9.715627 3.493030 7.128370 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082943 0.000000 15 C 1.506900 2.890345 3.866466 2.493471 0.000000 16 C 3.174093 3.085124 1.393272 3.863954 4.489795 17 C 3.555958 3.645979 1.394717 3.616391 4.904884 18 C 3.670941 4.385919 5.882253 4.290354 2.217115 19 C 4.451208 4.387504 2.448527 4.884617 5.827830 20 C 4.733975 4.805459 2.437880 4.682205 6.159809 21 C 4.826384 2.529662 3.451433 6.031451 5.402811 22 C 3.915480 4.530431 6.172732 4.771727 2.436427 23 C 5.072799 5.079143 2.793636 5.204059 6.524029 24 C 4.935869 5.490821 7.009843 5.344612 3.583562 25 C 5.611928 3.472436 4.080331 6.529030 6.168003 26 C 6.158714 6.669413 8.315882 6.586321 4.723244 27 C 5.211501 5.672377 6.991361 5.420274 4.117483 28 C 7.349476 7.778460 9.410126 7.667386 5.971330 29 C 6.572354 6.939284 8.257672 6.687242 5.502447 30 C 7.529362 7.897801 9.386752 7.713481 6.299076 31 C 8.909715 9.219934 10.687349 9.026580 7.716496 32 H 1.094018 2.828868 2.627411 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173566 2.617409 34 H 2.742322 1.089221 2.867182 4.223692 3.050066 35 H 2.163913 4.176489 3.550965 1.090368 2.747182 36 H 2.171227 4.247189 2.714198 1.092635 3.446216 37 H 2.164487 4.705739 4.023709 1.092572 2.726996 38 H 3.221839 2.417875 2.722723 3.769852 3.749322 39 H 3.734434 3.886458 2.127910 3.601461 4.925733 40 H 5.168285 5.065816 3.424042 5.673255 6.472387 41 H 5.612471 5.716068 3.422344 5.377194 7.015083 42 H 4.980533 2.865937 3.743291 6.268895 5.552622 43 H 4.951116 5.401042 7.171642 5.816142 3.496374 44 H 6.468723 4.455439 4.879424 7.253232 7.020772 45 H 6.341734 6.891257 8.599825 6.866340 4.849562 46 H 4.559782 5.025037 6.126359 4.693634 3.710015 47 H 8.288347 8.705775 10.403379 8.627835 6.867907 48 H 7.036815 7.339100 8.491963 7.036379 6.134487 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621676 6.789943 0.000000 19 C 1.383619 2.782380 7.983383 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487646 4.161121 6.813658 4.212250 4.793788 22 C 6.644306 7.271893 1.367388 7.998515 8.540141 23 C 2.365483 2.384967 8.628544 1.386205 1.385151 24 C 7.888406 7.760675 1.475648 9.242640 9.133603 25 C 4.662733 4.193663 7.295947 5.277358 4.855291 26 C 9.112941 9.125326 2.510953 10.478892 10.492746 27 C 8.055378 7.514494 2.481609 9.363012 8.893292 28 C 10.298839 10.110875 3.780989 11.657789 11.491547 29 C 9.372006 8.678038 3.761300 10.661636 10.045528 30 C 10.417441 9.913661 4.270406 11.743399 11.291772 31 C 11.763988 11.131997 5.706261 13.075018 12.499806 32 H 2.754738 3.832048 4.311445 3.978482 4.800754 33 H 4.136266 4.474364 3.591128 5.461127 5.727016 34 H 2.925694 4.169654 4.659749 4.208701 5.169072 35 H 4.587832 3.832113 4.098136 5.611692 4.994803 36 H 3.412850 2.987125 5.353039 4.197512 3.843647 37 H 4.583994 4.616382 4.323908 5.549648 5.573305 38 H 4.000692 2.892919 4.896588 5.052337 4.206135 39 H 3.348493 1.083080 6.577579 3.865397 2.147660 40 H 2.151835 3.864705 8.638616 1.082374 3.408568 41 H 3.837791 2.163606 8.896309 3.398124 1.083080 42 H 3.383809 4.640794 7.060540 4.035268 5.154159 43 H 7.560142 8.308715 2.211072 8.903827 9.563802 44 H 5.548156 4.734381 8.026685 6.045168 5.287510 45 H 9.254167 9.528920 2.741252 10.620363 10.868865 46 H 7.274262 6.540491 2.666888 8.539877 7.911074 47 H 11.240553 11.147389 4.656992 12.607103 12.525797 48 H 9.695839 8.747318 4.628862 10.931703 10.082726 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793715 8.833707 0.000000 24 C 7.811113 2.540007 9.774891 0.000000 25 C 2.087925 7.700480 5.339135 7.992410 0.000000 26 C 8.931650 3.037014 11.082740 1.399785 9.188693 27 C 7.878709 3.763274 9.707774 1.399728 7.698275 28 C 9.957160 4.417220 12.178441 2.421144 10.001299 29 C 9.021293 4.947065 10.936417 2.420534 8.646529 30 C 9.999374 5.212813 12.114620 2.794988 9.757044 31 C 11.228683 6.624934 13.385359 4.230868 10.833666 32 H 4.830914 4.224759 4.834275 5.692925 5.969451 33 H 3.244510 3.825850 6.113912 4.578316 3.881779 34 H 2.647960 4.482017 5.158033 5.913648 4.134852 35 H 6.334697 4.872570 5.753859 4.900601 6.506168 36 H 6.022784 5.793859 4.352271 6.403400 6.492631 37 H 6.910363 4.664212 5.962957 5.391232 7.550670 38 H 3.711067 5.643530 5.102304 5.563285 3.195959 39 H 4.619207 7.250478 3.371472 7.377849 4.220342 40 H 4.692912 8.503450 2.160548 9.962289 5.997877 41 H 5.606977 9.411283 2.142773 9.805370 5.342056 42 H 1.080417 6.904654 4.870593 8.178463 3.147411 43 H 7.598924 1.079762 9.802712 2.944433 8.502131 44 H 3.131663 8.541825 5.902467 8.587320 1.080221 45 H 9.148744 2.750426 11.338869 2.161118 9.630552 46 H 7.193302 4.020104 8.789898 2.144556 6.896476 47 H 10.856416 5.083090 13.175899 3.404638 10.961684 48 H 9.290550 5.885376 11.076340 3.404058 8.677564 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786373 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807957 6.138677 8.075136 7.516944 8.387216 33 H 5.718851 4.781583 6.787676 6.016314 6.916868 34 H 6.978562 6.316632 8.182686 7.624119 8.468742 35 H 6.199235 4.730718 7.145898 5.910441 7.024141 36 H 7.666253 6.397474 8.729716 7.633964 8.718068 37 H 6.498523 5.637304 7.608798 6.883727 7.779376 38 H 6.920262 5.144964 7.755557 6.215991 7.451746 39 H 8.770522 6.954154 9.648410 8.025146 9.319312 40 H 11.140746 10.190181 12.368391 11.516002 12.542532 41 H 11.187059 9.438280 12.113412 10.512168 11.808690 42 H 9.231390 8.412667 10.340095 9.613879 10.515458 43 H 2.935195 4.300471 4.264966 5.302314 5.289526 44 H 9.786336 8.143291 10.491128 8.971701 10.120219 45 H 1.084627 3.401055 2.132738 3.870826 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793695 0.000000 33 H 8.229670 3.324493 0.000000 34 H 9.832201 2.600321 1.779572 0.000000 35 H 8.272799 3.058827 4.255704 4.717503 0.000000 36 H 10.003960 2.497820 4.736506 4.539458 1.776682 37 H 9.097672 2.479703 4.891959 4.857302 1.774825 38 H 8.616246 4.034446 2.553443 3.474543 3.463088 39 H 10.468844 4.281065 4.507420 4.623640 3.497846 40 H 13.900800 4.514713 6.141008 4.682631 6.493153 41 H 12.953333 5.773574 6.576043 6.170921 5.545576 42 H 11.793641 4.750623 3.640969 2.545056 6.731809 43 H 6.630669 5.161703 4.657657 5.256100 5.930986 44 H 11.100913 6.907148 4.770756 5.186337 7.115283 45 H 4.585071 6.837364 5.980155 7.034222 6.637937 46 H 4.601958 5.569614 4.236425 5.782386 3.917469 47 H 2.672986 8.953389 7.704720 9.042203 8.149795 48 H 2.675109 8.045880 6.466897 8.128912 6.150977 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967234 4.805638 0.000000 39 H 3.106206 4.656185 2.418284 0.000000 40 H 5.015907 6.213992 6.027254 4.947688 0.000000 41 H 4.496409 6.265192 4.757438 2.498574 4.295687 42 H 6.249208 7.040900 4.525799 5.268869 4.283321 43 H 6.834158 5.632776 6.630890 8.308576 9.340937 44 H 7.179358 8.307597 3.721484 4.599632 6.795817 45 H 7.954320 6.668967 7.476462 9.284421 11.194580 46 H 5.593609 5.068843 4.187038 5.924866 9.419175 47 H 9.702684 8.500480 8.802321 10.710313 13.280683 48 H 7.897333 7.325033 6.270099 7.989278 11.843295 41 42 43 44 45 41 H 0.000000 42 H 6.057146 0.000000 43 H 10.454128 7.573256 0.000000 44 H 5.576992 4.162660 9.346203 0.000000 45 H 11.632316 9.326091 2.300806 10.309575 0.000000 46 H 8.412647 7.795442 4.762596 7.312892 4.292191 47 H 13.167653 11.193183 4.724831 11.460935 2.458080 48 H 10.446754 9.977007 6.318499 8.879591 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832792 0.0629484 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0792695875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0370860407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1295 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2868 1257. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000075 -0.000001495 -0.000000932 2 9 0.000000008 -0.000000978 -0.000000424 3 9 -0.000000029 0.000000744 -0.000000385 4 8 0.000000004 0.000000706 0.000000194 5 7 -0.000000136 -0.000000369 0.000001216 6 7 -0.000000052 -0.000000074 -0.000000501 7 7 0.000000096 0.000000224 0.000001585 8 7 0.000000136 -0.000000339 0.000002194 9 7 -0.000000111 0.000000896 0.000000555 10 6 -0.000000041 0.000000075 -0.000000073 11 6 -0.000000017 -0.000000108 -0.000000810 12 6 0.000000049 -0.000000563 0.000000480 13 6 -0.000000034 0.000000229 -0.000000116 14 6 -0.000000004 0.000000465 -0.000001339 15 6 0.000000019 -0.000000500 -0.000000705 16 6 0.000000006 -0.000000282 -0.000000381 17 6 0.000000045 0.000000949 0.000000025 18 6 0.000000001 -0.000000700 -0.000000534 19 6 0.000000042 -0.000000124 -0.000000390 20 6 -0.000000070 0.000001112 -0.000000140 21 6 -0.000000003 -0.000000770 0.000001431 22 6 -0.000000012 -0.000001258 -0.000000661 23 6 0.000000001 0.000000563 -0.000000275 24 6 0.000000083 -0.000000326 -0.000000297 25 6 -0.000000142 0.000000146 0.000002011 26 6 0.000000015 -0.000000627 -0.000000432 27 6 -0.000000018 0.000000418 -0.000000013 28 6 -0.000000070 -0.000000451 -0.000000106 29 6 -0.000000092 0.000000751 0.000000174 30 6 -0.000000075 0.000000311 0.000000158 31 6 0.000000259 0.000000733 0.000000203 32 1 0.000000053 -0.000000601 -0.000001018 33 1 0.000000039 -0.000000625 0.000000660 34 1 -0.000000001 -0.000001064 0.000000298 35 1 -0.000000023 0.000000905 -0.000001128 36 1 -0.000000014 0.000000707 -0.000001410 37 1 0.000000003 0.000000294 -0.000001883 38 1 -0.000000051 0.000000716 0.000000695 39 1 -0.000000005 0.000001392 0.000000077 40 1 0.000000015 -0.000000556 -0.000000559 41 1 -0.000000040 0.000001682 -0.000000057 42 1 0.000000041 -0.000001202 0.000001223 43 1 0.000000039 -0.000001777 -0.000000697 44 1 -0.000000017 0.000000639 0.000002497 45 1 0.000000038 -0.000001233 -0.000000632 46 1 -0.000000030 0.000000741 0.000000059 47 1 0.000000041 -0.000000686 -0.000000266 48 1 -0.000000018 0.000001310 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002497 RMS 0.000000704 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 0.000000035 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= -4.50D-11 DEPred=-2.55D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00262 0.00371 0.00392 0.00496 0.00568 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01699 Eigenvalues --- 0.01787 0.01844 0.01973 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02251 0.02277 Eigenvalues --- 0.02285 0.02293 0.02368 0.02438 0.02497 Eigenvalues --- 0.02527 0.03047 0.03456 0.03907 0.04817 Eigenvalues --- 0.05049 0.05155 0.05428 0.05604 0.05686 Eigenvalues --- 0.05775 0.06218 0.06496 0.06983 0.08038 Eigenvalues --- 0.08286 0.08460 0.09250 0.09904 0.12375 Eigenvalues --- 0.13504 0.14299 0.15277 0.15684 0.15732 Eigenvalues --- 0.15914 0.15974 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16043 0.16132 0.16553 0.16927 Eigenvalues --- 0.17660 0.19280 0.21008 0.21745 0.21925 Eigenvalues --- 0.22499 0.22802 0.22898 0.23610 0.23820 Eigenvalues --- 0.24244 0.24295 0.24553 0.24887 0.25297 Eigenvalues --- 0.25668 0.25907 0.26524 0.27038 0.27241 Eigenvalues --- 0.28358 0.29260 0.29893 0.31404 0.31461 Eigenvalues --- 0.32491 0.33154 0.34011 0.34100 0.34434 Eigenvalues --- 0.34574 0.34649 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35775 0.35958 0.36145 0.36365 0.36778 Eigenvalues --- 0.37605 0.39009 0.41808 0.42559 0.42901 Eigenvalues --- 0.43039 0.44016 0.44289 0.45989 0.46319 Eigenvalues --- 0.46816 0.47194 0.47553 0.47860 0.48566 Eigenvalues --- 0.48950 0.49568 0.49821 0.51051 0.51693 Eigenvalues --- 0.53143 0.53596 0.55244 0.56350 0.61207 Eigenvalues --- 0.63865 0.68323 1.28387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.19229928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62104233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 0.00000 0.00000 0.00000 2.44832 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 -0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R35 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1.87699 A3 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90990 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 -0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 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0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.497191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.719785 2.594758 2 9 0 -3.548492 -0.954791 1.778549 3 9 0 -6.994552 -0.945037 -1.382940 4 8 0 -0.814694 0.222528 -1.278059 5 7 0 -2.097898 2.014385 0.698528 6 7 0 1.549798 -1.063107 0.252818 7 7 0 -1.832631 2.723044 -0.422982 8 7 0 -3.638049 3.568475 0.633332 9 7 0 8.612104 1.019837 -1.665124 10 6 0 -1.509658 -0.228814 -0.144042 11 6 0 -0.881556 -1.592080 0.276930 12 6 0 -1.347301 0.810973 0.992357 13 6 0 -2.997375 -0.431849 -0.467389 14 6 0 -0.813255 -2.562951 -0.906222 15 6 0 0.483063 -1.423773 0.893565 16 6 0 -3.942577 -0.781176 0.494780 17 6 0 -3.470318 -0.266454 -1.769005 18 6 0 2.649731 -0.992389 1.080793 19 6 0 -5.287169 -0.959048 0.221222 20 6 0 -4.810836 -0.435700 -2.096684 21 6 0 -3.181584 2.524995 1.303362 22 6 0 2.404305 -1.311152 2.387661 23 6 0 -5.698490 -0.778887 -1.090236 24 6 0 3.943141 -0.575764 0.505423 25 6 0 -2.782783 3.642497 -0.414654 26 6 0 5.141577 -0.714052 1.215368 27 6 0 3.975124 -0.026131 -0.781481 28 6 0 6.343810 -0.303532 0.662309 29 6 0 5.172755 0.385780 -1.344568 30 6 0 6.363254 0.250453 -0.622574 31 6 0 7.607115 0.675938 -1.200092 32 1 0 -1.539527 -2.010883 1.044102 33 1 0 -0.290285 1.069751 1.080888 34 1 0 -1.704983 0.422734 1.945108 35 1 0 -0.146086 -2.170555 -1.674216 36 1 0 -1.805676 -2.709244 -1.339291 37 1 0 -0.434511 -3.531992 -0.572713 38 1 0 -0.993010 1.173724 -1.371752 39 1 0 -2.753578 -0.004851 -2.537712 40 1 0 -5.985370 -1.226344 1.003911 41 1 0 -5.166859 -0.304975 -3.111189 42 1 0 -3.589715 2.111699 2.214359 43 1 0 3.087510 -1.316117 3.223778 44 1 0 -2.853403 4.391678 -1.189650 45 1 0 5.144385 -1.158076 2.204939 46 1 0 3.046651 0.073494 -1.331393 47 1 0 7.268796 -0.414997 1.216570 48 1 0 5.191248 0.813338 -2.340669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441147 0.000000 3 F 8.740252 4.676584 0.000000 4 O 4.606285 4.266449 6.290060 0.000000 5 N 5.064302 3.476589 6.088342 2.960449 0.000000 6 N 2.560557 5.322795 8.700319 3.096330 4.793255 7 N 5.959251 4.617076 6.404824 2.831948 1.352905 8 N 7.145845 4.666848 5.975220 4.777039 2.188951 9 N 9.352718 12.792113 15.732389 9.468371 11.012726 10 C 3.850665 2.894865 5.668501 1.404521 2.467366 11 C 2.837048 3.126267 6.367304 2.390662 3.829337 12 C 3.656340 2.929380 6.373151 2.405146 1.448424 13 C 5.007423 2.370958 4.132677 2.418572 2.855255 14 C 3.925539 4.156405 6.407288 2.810189 5.017722 15 C 1.747183 4.154103 7.831116 3.018349 4.303525 16 C 5.225523 1.354072 3.587092 3.732831 3.355520 17 C 6.241883 3.614563 3.609674 2.744534 3.629667 18 C 2.536184 6.237487 9.954115 4.363765 5.632654 19 C 6.530947 2.334156 2.342795 4.862818 4.386408 20 C 7.387514 4.108576 2.353183 4.131896 4.601756 21 C 5.927812 3.531195 5.813439 4.191331 1.341984 22 C 1.717087 5.994481 10.133607 5.113867 5.846554 23 C 7.486021 3.589340 1.339051 4.988945 4.895540 24 C 3.984183 7.608487 11.105647 5.143449 6.575737 25 C 7.091357 5.150874 6.302543 4.039186 2.087819 26 C 4.712210 8.711627 12.413307 6.524686 7.753805 27 C 4.967129 8.001310 11.024515 4.821906 6.575388 28 C 6.085795 9.976360 13.509495 7.435452 8.754227 29 C 6.286275 9.360082 12.239931 5.990043 7.725865 30 C 6.763709 10.269407 13.432733 7.207869 8.743447 31 C 8.195599 11.661010 14.692504 8.434366 9.979153 32 H 2.780059 2.385515 6.064969 3.302414 4.078478 33 H 3.339817 3.898899 7.421389 2.560746 2.075090 34 H 3.322155 2.307345 6.397362 3.349851 2.059538 35 H 4.385126 4.997603 6.963348 2.516113 5.191648 36 H 4.794213 3.979503 5.480763 3.095332 5.152744 37 H 3.836502 4.676246 7.098094 3.839072 5.928340 38 H 5.209778 4.580990 6.364573 0.972290 2.492700 39 H 6.446279 4.490477 4.494809 2.323295 3.870462 40 H 6.937737 2.571416 2.606653 5.834596 5.070307 41 H 8.340403 5.191427 2.595570 4.751838 5.414046 42 H 5.801154 3.097578 5.820405 4.844243 2.129021 43 H 2.454609 6.801160 11.090876 6.153143 6.660150 44 H 8.040667 6.154517 6.757736 4.641763 3.128502 45 H 4.447793 8.705702 12.659860 7.039032 8.048879 46 H 4.889540 7.363764 10.092859 3.864588 5.861231 47 H 6.789966 10.845318 14.507980 8.483656 9.690471 48 H 7.106662 9.822286 12.349204 6.127768 7.988172 6 7 8 9 10 6 N 0.000000 7 N 5.121764 0.000000 8 N 6.964918 2.256122 0.000000 9 N 7.608767 10.655342 12.721820 0.000000 10 C 3.195905 2.982547 4.421963 10.311299 0.000000 11 C 2.488347 4.473781 5.861450 10.036098 1.558917 12 C 3.528778 2.427909 3.602810 10.309975 1.548845 13 C 4.646930 3.363324 4.198171 11.761036 1.535929 14 C 3.029344 5.405034 6.924166 10.111859 2.552272 15 C 1.295593 4.928673 6.478720 8.865632 2.544698 16 C 5.504926 4.192102 4.362499 12.865802 2.575324 17 C 5.470282 3.664818 4.528359 12.151142 2.546784 18 C 1.378549 6.013098 7.780608 6.865786 4.402702 19 C 6.837832 5.089856 4.836104 14.165596 3.864745 20 C 6.809659 4.652810 4.986164 13.508522 3.841014 21 C 6.030265 2.199810 1.321420 12.254326 3.531824 22 C 2.312848 6.490460 7.962315 7.771445 4.785403 23 C 7.377144 5.258671 5.110349 14.434647 4.329455 24 C 2.455484 6.715922 8.640920 5.390402 5.502290 25 C 6.431133 1.322215 1.354708 11.759484 4.084253 26 C 3.734866 7.945905 9.785736 4.831994 6.806055 27 C 2.833249 6.435565 8.537171 4.834921 5.525418 28 C 4.871056 8.785909 10.706576 3.509047 7.895109 29 C 4.216247 7.442281 9.574544 3.511967 6.817157 30 C 5.065680 8.563064 10.611909 2.595418 7.901989 31 C 6.467327 9.690374 11.755080 1.159536 9.222222 32 H 3.326911 4.964707 5.975095 10.935301 2.142043 33 H 2.936101 2.715480 4.201362 9.316416 2.161850 34 H 3.957924 3.303872 3.918314 10.946808 2.197092 35 H 2.795697 5.325160 7.103171 9.321190 2.823317 36 H 4.062485 5.509092 6.830709 11.069885 2.769256 37 H 3.273283 6.411133 7.882501 10.185959 3.500098 38 H 3.756129 2.001379 4.092850 9.610825 1.934247 39 H 5.236984 3.572343 4.858648 11.445092 2.706871 40 H 7.574268 5.905839 5.351405 15.008509 4.727035 41 H 7.550151 5.245229 5.600207 13.917833 4.710083 42 H 6.351505 3.227485 2.150391 12.850173 3.920037 43 H 3.354874 7.336312 8.706480 7.738164 5.801586 44 H 7.157064 2.100975 2.148626 11.960487 4.924215 45 H 4.091559 8.405226 10.096602 5.634339 7.117410 46 H 2.458079 5.626074 7.794885 5.655194 4.718171 47 H 5.835735 9.765828 11.626155 3.488178 8.885223 48 H 4.848441 7.527242 9.715551 3.493030 7.128352 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908091 3.082945 0.000000 15 C 1.506900 2.890342 3.866465 2.493471 0.000000 16 C 3.174094 3.085123 1.393272 3.863960 4.489794 17 C 3.555956 3.645980 1.394717 3.616391 4.904884 18 C 3.670941 4.385909 5.882251 4.290357 2.217114 19 C 4.451209 4.387504 2.448527 4.884624 5.827829 20 C 4.733973 4.805460 2.437880 4.682206 6.159808 21 C 4.826386 2.529662 3.451438 6.031455 5.402808 22 C 3.915480 4.530434 6.172733 4.771724 2.436427 23 C 5.072798 5.079144 2.793635 5.204063 6.524028 24 C 4.935869 5.490803 7.009838 5.344619 3.583562 25 C 5.611929 3.472436 4.080334 6.529032 6.168003 26 C 6.158712 6.669406 8.315880 6.586319 4.723243 27 C 5.211504 5.672341 6.991352 5.420294 4.117484 28 C 7.349475 7.778447 9.410123 7.667388 5.971329 29 C 6.572356 6.939246 8.257662 6.687262 5.502448 30 C 7.529362 7.897774 9.386745 7.713493 6.299076 31 C 8.909716 9.219904 10.687341 9.026594 7.716496 32 H 1.094018 2.828870 2.627408 2.153140 2.111452 33 H 2.842762 1.091827 3.461257 4.173563 2.617407 34 H 2.742321 1.089221 2.867182 4.223692 3.050061 35 H 2.163913 4.176487 3.550969 1.090368 2.747182 36 H 2.171227 4.247190 2.714201 1.092635 3.446216 37 H 2.164487 4.705739 4.023711 1.092572 2.726995 38 H 3.221839 2.417876 2.722722 3.769851 3.749325 39 H 3.734431 3.886460 2.127910 3.601457 4.925733 40 H 5.168287 5.065815 3.424042 5.673262 6.472386 41 H 5.612470 5.716070 3.422344 5.377193 7.015082 42 H 4.980535 2.865937 3.743298 6.268900 5.552618 43 H 4.951116 5.401047 7.171644 5.816138 3.496374 44 H 6.468724 4.455440 4.879426 7.253234 7.020773 45 H 6.341730 6.891262 8.599826 6.866328 4.849559 46 H 4.559786 5.024987 6.126346 4.693664 3.710017 47 H 8.288346 8.705768 10.403377 8.627832 6.867906 48 H 7.036818 7.339052 8.491950 7.036407 6.134488 16 17 18 19 20 16 C 0.000000 17 C 2.369112 0.000000 18 C 6.621672 6.789943 0.000000 19 C 1.383619 2.782380 7.983380 0.000000 20 C 2.754798 1.390326 8.128119 2.423525 0.000000 21 C 3.487648 4.161129 6.813645 4.212253 4.793797 22 C 6.644305 7.271895 1.367388 7.998513 8.540142 23 C 2.365483 2.384967 8.628542 1.386205 1.385151 24 C 7.888400 7.760674 1.475648 9.242635 9.133602 25 C 4.662733 4.193670 7.295939 5.277358 4.855298 26 C 9.112937 9.125326 2.510952 10.478889 10.492745 27 C 8.055366 7.514490 2.481609 9.363003 8.893290 28 C 10.298833 10.110874 3.780988 11.657784 11.491546 29 C 9.371994 8.678033 3.761300 10.661626 10.045526 30 C 10.417432 9.913659 4.270406 11.743391 11.291771 31 C 11.763977 11.131994 5.706261 13.075010 12.499805 32 H 2.754738 3.832044 4.311445 3.978481 4.800750 33 H 4.136265 4.474365 3.591116 5.461127 5.727017 34 H 2.925693 4.169655 4.659737 4.208701 5.169073 35 H 4.587838 3.832115 4.098139 5.611699 4.994807 36 H 3.412859 2.987124 5.353041 4.197521 3.843648 37 H 4.584000 4.616381 4.323912 5.549654 5.573305 38 H 4.000691 2.892919 4.896588 5.052335 4.206135 39 H 3.348493 1.083080 6.577580 3.865397 2.147661 40 H 2.151835 3.864705 8.638612 1.082374 3.408568 41 H 3.837791 2.163606 8.896309 3.398124 1.083080 42 H 3.383813 4.640804 7.060525 4.035274 5.154170 43 H 7.560141 8.308718 2.211071 8.903825 9.563803 44 H 5.548155 4.734388 8.026678 6.045167 5.287517 45 H 9.254166 9.528921 2.741251 10.620361 10.868864 46 H 7.274247 6.540485 2.666888 8.539866 7.911071 47 H 11.240549 11.147389 4.656992 12.607100 12.525797 48 H 9.695824 8.747312 4.628862 10.931691 10.082723 21 22 23 24 25 21 C 0.000000 22 C 6.862498 0.000000 23 C 4.793722 8.833706 0.000000 24 C 7.811089 2.540007 9.774888 0.000000 25 C 2.087925 7.700486 5.339138 7.992390 0.000000 26 C 8.931640 3.037015 11.082738 1.399785 9.188687 27 C 7.878660 3.763272 9.707769 1.399728 7.698227 28 C 9.957140 4.417221 12.178439 2.421144 10.001284 29 C 9.021239 4.947063 10.936412 2.420534 8.646474 30 C 9.999335 5.212811 12.114616 2.794988 9.757006 31 C 11.228639 6.624933 13.385355 4.230868 10.833621 32 H 4.830917 4.224759 4.834272 5.692925 5.969452 33 H 3.244509 3.825856 6.113912 4.578294 3.881779 34 H 2.647960 4.482015 5.158033 5.913628 4.134852 35 H 6.334699 4.872567 5.753865 4.900608 6.506169 36 H 6.022790 5.793856 4.352276 6.403405 6.492634 37 H 6.910367 4.664207 5.962960 5.391243 7.550672 38 H 3.711069 5.643540 5.102303 5.563279 3.195960 39 H 4.619216 7.250481 3.371472 7.377849 4.220352 40 H 4.692913 8.503447 2.160548 9.962283 5.997875 41 H 5.606988 9.411284 2.142773 9.805371 5.342065 42 H 1.080417 6.904651 4.870603 8.178437 3.147411 43 H 7.598927 1.079762 9.802711 2.944432 8.502140 44 H 3.131663 8.541833 5.902469 8.587302 1.080221 45 H 9.148750 2.750429 11.338867 2.161118 9.630564 46 H 7.193240 4.020102 8.789892 2.144556 6.896411 47 H 10.856405 5.083092 13.175898 3.404638 10.961678 48 H 9.290482 5.885373 11.076334 3.404059 8.677490 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787858 0.000000 29 C 2.786374 1.386022 2.423650 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807956 6.138679 8.075136 7.516946 8.387216 33 H 5.718843 4.781537 6.787660 6.016266 6.916835 34 H 6.978552 6.316596 8.182671 7.624081 8.468714 35 H 6.199232 4.730741 7.145899 5.910464 7.024154 36 H 7.666251 6.397492 8.729718 7.633983 8.718079 37 H 6.498522 5.637334 7.608802 6.883759 7.779395 38 H 6.920263 5.144942 7.755553 6.215967 7.451732 39 H 8.770522 6.954153 9.648410 8.025144 9.319311 40 H 11.140741 10.190171 12.368385 11.515991 12.542523 41 H 11.187060 9.438281 12.113414 10.512169 11.808692 42 H 9.231376 8.412619 10.340073 9.613825 10.515417 43 H 2.935197 4.300467 4.264966 5.302309 5.289523 44 H 9.786332 8.143244 10.491114 8.971646 10.120182 45 H 1.084627 3.401055 2.132738 3.870827 3.385915 46 H 3.390419 1.083694 3.871467 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404949 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793696 0.000000 33 H 8.229635 3.324495 0.000000 34 H 9.832170 2.600323 1.779572 0.000000 35 H 8.272814 3.058827 4.255699 4.717501 0.000000 36 H 10.003973 2.497820 4.736505 4.539460 1.776682 37 H 9.097694 2.479702 4.891957 4.857302 1.774826 38 H 8.616229 4.034446 2.553444 3.474544 3.463087 39 H 10.468843 4.281060 4.507421 4.623641 3.497845 40 H 13.900790 4.514713 6.141007 4.682630 6.493161 41 H 12.953335 5.773569 6.576044 6.170923 5.545579 42 H 11.793595 4.750627 3.640968 2.545056 6.731812 43 H 6.630666 5.161702 4.657666 5.256101 5.930983 44 H 11.100868 6.907149 4.770756 5.186337 7.115285 45 H 4.585072 6.837361 5.980163 7.034225 6.637924 46 H 4.601958 5.569617 4.236363 5.782340 3.917506 47 H 2.672986 8.953388 7.704712 9.042194 8.149791 48 H 2.675109 8.045883 6.466839 8.128866 6.151009 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967231 4.805637 0.000000 39 H 3.106199 4.656180 2.418285 0.000000 40 H 5.015918 6.214000 6.027252 4.947688 0.000000 41 H 4.496408 6.265190 4.757437 2.498574 4.295687 42 H 6.249217 7.040904 4.525801 5.268879 4.283326 43 H 6.834155 5.632769 6.630901 8.308580 9.340933 44 H 7.179360 8.307598 3.721485 4.599641 6.795814 45 H 7.954309 6.668951 7.476471 9.284422 11.194578 46 H 5.593636 5.068887 4.187002 5.924863 9.419163 47 H 9.702682 8.500478 8.802322 10.710314 13.280679 48 H 7.897359 7.325075 6.270066 7.989276 11.843281 41 42 43 44 45 41 H 0.000000 42 H 6.057158 0.000000 43 H 10.454130 7.573255 0.000000 44 H 5.577001 4.162660 9.346214 0.000000 45 H 11.632315 9.326093 2.300814 10.309589 0.000000 46 H 8.412648 7.795382 4.762591 7.312827 4.292190 47 H 13.167654 11.193169 4.724833 11.460931 2.458080 48 H 10.446756 9.976940 6.318494 8.879514 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832787 0.0629486 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0796506598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0374671163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2833 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 43. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1432 723. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000055 -0.000001493 -0.000001044 2 9 0.000000047 -0.000000995 -0.000000351 3 9 -0.000000004 0.000000746 -0.000000370 4 8 0.000000076 0.000000690 0.000000249 5 7 -0.000000349 -0.000000257 0.000001176 6 7 -0.000000176 -0.000000208 -0.000000509 7 7 0.000000344 0.000000374 0.000001599 8 7 0.000000124 -0.000000507 0.000002391 9 7 -0.000000111 0.000000836 0.000000543 10 6 -0.000000113 0.000000146 -0.000000028 11 6 0.000000052 -0.000000049 -0.000000874 12 6 0.000000104 -0.000000608 0.000000496 13 6 0.000000019 0.000000245 -0.000000212 14 6 0.000000007 0.000000480 -0.000001362 15 6 -0.000000009 -0.000000466 -0.000000632 16 6 -0.000000030 -0.000000292 -0.000000413 17 6 0.000000053 0.000000962 0.000000030 18 6 0.000000084 -0.000000667 -0.000000562 19 6 -0.000000041 -0.000000145 -0.000000442 20 6 -0.000000096 0.000001084 -0.000000108 21 6 -0.000000049 -0.000000730 0.000001459 22 6 -0.000000058 -0.000001236 -0.000000568 23 6 0.000000012 0.000000555 -0.000000270 24 6 0.000000144 -0.000000336 -0.000000269 25 6 -0.000000105 -0.000000084 0.000001902 26 6 0.000000098 -0.000000587 -0.000000438 27 6 0.000000055 0.000000469 -0.000000105 28 6 -0.000000107 -0.000000316 -0.000000389 29 6 0.000000251 0.000000691 0.000000326 30 6 -0.000000015 0.000000354 0.000000048 31 6 -0.000000120 0.000000654 0.000000394 32 1 0.000000027 -0.000000612 -0.000000977 33 1 0.000000033 -0.000000619 0.000000661 34 1 0.000000002 -0.000001023 0.000000230 35 1 -0.000000046 0.000000882 -0.000001104 36 1 -0.000000013 0.000000708 -0.000001415 37 1 -0.000000000 0.000000288 -0.000001890 38 1 -0.000000069 0.000000732 0.000000708 39 1 -0.000000048 0.000001421 0.000000098 40 1 0.000000033 -0.000000579 -0.000000567 41 1 -0.000000045 0.000001697 -0.000000064 42 1 0.000000031 -0.000001195 0.000001170 43 1 0.000000075 -0.000001769 -0.000000668 44 1 -0.000000017 0.000000692 0.000002462 45 1 0.000000020 -0.000001201 -0.000000567 46 1 -0.000000071 0.000000709 0.000000028 47 1 -0.000000006 -0.000000666 -0.000000236 48 1 -0.000000048 0.000001227 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000000705 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 0.000000067 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 200 259 DE= 9.19D-11 DEPred=-7.50D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00263 0.00368 0.00387 0.00496 0.00566 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01697 Eigenvalues --- 0.01787 0.01845 0.01974 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02253 0.02277 Eigenvalues --- 0.02285 0.02294 0.02367 0.02436 0.02497 Eigenvalues --- 0.02527 0.03047 0.03458 0.03910 0.04815 Eigenvalues --- 0.05046 0.05158 0.05430 0.05604 0.05686 Eigenvalues --- 0.05775 0.06224 0.06496 0.06994 0.08036 Eigenvalues --- 0.08286 0.08463 0.09250 0.09997 0.12379 Eigenvalues --- 0.13507 0.14304 0.15277 0.15685 0.15735 Eigenvalues --- 0.15915 0.15975 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16045 0.16135 0.16560 0.16937 Eigenvalues --- 0.17666 0.19279 0.20992 0.21739 0.21925 Eigenvalues --- 0.22499 0.22802 0.22901 0.23616 0.23821 Eigenvalues --- 0.24243 0.24297 0.24553 0.24887 0.25299 Eigenvalues --- 0.25672 0.25908 0.26529 0.27040 0.27241 Eigenvalues --- 0.28363 0.29257 0.29898 0.31401 0.31461 Eigenvalues --- 0.32490 0.33154 0.34011 0.34099 0.34434 Eigenvalues --- 0.34574 0.34650 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35777 0.35963 0.36147 0.36364 0.36786 Eigenvalues --- 0.37642 0.39008 0.41808 0.42569 0.42917 Eigenvalues --- 0.43040 0.44019 0.44291 0.45992 0.46320 Eigenvalues --- 0.46816 0.47201 0.47552 0.47860 0.48606 Eigenvalues --- 0.48955 0.49592 0.49832 0.51142 0.51693 Eigenvalues --- 0.53198 0.53596 0.55245 0.56350 0.61206 Eigenvalues --- 0.63876 0.68613 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-8.58773045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62614959D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44832 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90990 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93329 A22 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07106 0.00000 0.00000 -0.00000 -0.00000 2.07106 A47 2.20904 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 -0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 0.00000 0.00000 -0.00000 -0.00000 2.11217 A59 2.24924 0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 -0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A71 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09483 0.00000 0.00000 -0.00000 -0.00000 2.09483 A82 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D2 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 -0.00000 0.00000 -0.00000 -0.00000 -0.00598 D4 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.82729 -0.00000 0.00000 -0.00001 -0.00001 -2.82730 D6 -0.74197 -0.00000 0.00000 -0.00001 -0.00001 -0.74198 D7 1.37386 -0.00000 0.00000 -0.00001 -0.00001 1.37385 D8 3.03543 -0.00000 0.00000 -0.00001 -0.00001 3.03543 D9 0.01182 -0.00000 0.00000 -0.00000 -0.00000 0.01182 D10 -1.03351 -0.00000 0.00000 -0.00000 -0.00000 -1.03352 D11 1.04953 -0.00000 0.00000 -0.00000 -0.00000 1.04953 D12 3.11568 -0.00000 0.00000 -0.00000 -0.00000 3.11568 D13 1.96260 -0.00000 0.00000 -0.00001 -0.00001 1.96259 D14 -2.23754 -0.00000 0.00000 -0.00001 -0.00001 -2.23755 D15 -0.17139 -0.00000 0.00000 -0.00001 -0.00001 -0.17140 D16 -0.01814 0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02637 0.00000 0.00000 0.00000 0.00000 -3.02637 D19 0.11947 0.00000 0.00000 0.00000 0.00000 0.11947 D20 -0.00572 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D21 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D22 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D23 -3.12671 -0.00000 0.00000 -0.00001 -0.00001 -3.12672 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 0.00000 0.00000 0.00000 0.00000 0.01559 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00833 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90219 -0.00000 0.00000 -0.00001 -0.00001 -0.90220 D31 1.26401 -0.00000 0.00000 -0.00001 -0.00001 1.26400 D32 -2.97264 -0.00000 0.00000 -0.00001 -0.00001 -2.97265 D33 -2.97259 -0.00000 0.00000 -0.00001 -0.00001 -2.97260 D34 -0.80638 -0.00000 0.00000 -0.00001 -0.00001 -0.80639 D35 1.24015 -0.00000 0.00000 -0.00001 -0.00001 1.24014 D36 1.19360 -0.00000 0.00000 -0.00001 -0.00001 1.19358 D37 -2.92339 -0.00000 0.00000 -0.00001 -0.00001 -2.92340 D38 -0.87685 -0.00000 0.00000 -0.00001 -0.00001 -0.87687 D39 1.23723 0.00000 0.00000 0.00000 0.00000 1.23723 D40 -0.84653 -0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 0.00000 0.00000 0.00000 0.00000 1.20763 D44 -0.89840 0.00000 0.00000 0.00000 0.00000 -0.89840 D45 -0.88317 0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96694 -0.00000 0.00000 0.00000 0.00000 -2.96693 D47 1.21022 -0.00000 0.00000 0.00000 0.00000 1.21022 D48 -3.05756 -0.00000 0.00000 -0.00000 -0.00000 -3.05756 D49 0.08104 -0.00000 0.00000 -0.00000 -0.00000 0.08104 D50 1.16397 -0.00000 0.00000 -0.00000 -0.00000 1.16396 D51 -1.98062 -0.00000 0.00000 -0.00000 -0.00000 -1.98063 D52 -0.95431 -0.00000 0.00000 -0.00001 -0.00001 -0.95431 D53 2.18429 -0.00000 0.00000 -0.00000 -0.00000 2.18428 D54 1.11753 0.00000 0.00000 -0.00000 -0.00000 1.11753 D55 -0.98367 0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07385 0.00000 0.00000 -0.00000 -0.00000 -3.07386 D57 -1.06752 -0.00000 0.00000 -0.00000 -0.00000 -1.06752 D58 3.11446 -0.00000 0.00000 -0.00000 -0.00000 3.11445 D59 1.02428 -0.00000 0.00000 -0.00000 -0.00000 1.02427 D60 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D61 1.05889 -0.00000 0.00000 -0.00000 -0.00000 1.05889 D62 -1.03129 -0.00000 0.00000 -0.00000 -0.00000 -1.03129 D63 1.92802 -0.00000 0.00000 -0.00003 -0.00003 1.92799 D64 -1.21761 -0.00000 0.00000 -0.00004 -0.00004 -1.21765 D65 -2.17878 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0.00000 0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12280 -0.00000 0.00000 -0.00000 -0.00000 -3.12280 D87 3.13061 0.00000 0.00000 0.00001 0.00001 3.13062 D88 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93447 -0.00000 0.00000 -0.00004 -0.00004 -2.93451 D90 0.20901 -0.00000 0.00000 -0.00004 -0.00004 0.20897 D91 0.22288 -0.00000 0.00000 -0.00005 -0.00005 0.22284 D92 -2.91682 -0.00000 0.00000 -0.00005 -0.00005 -2.91687 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12964 -0.00000 0.00000 -0.00001 -0.00001 -3.12965 D102 0.02639 -0.00000 0.00000 -0.00001 -0.00001 0.02638 D103 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D104 -3.11709 -0.00000 0.00000 -0.00001 -0.00001 -3.11709 D105 3.13141 0.00000 0.00000 0.00001 0.00001 3.13141 D106 -0.00903 0.00000 0.00000 0.00000 0.00000 -0.00902 D107 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13440 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12247 -0.00000 0.00000 0.00000 0.00000 3.12247 D112 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000061 0.000004 NO Predicted change in Energy=-3.572978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719718 2.594768 2 9 0 -3.548505 -0.954831 1.778530 3 9 0 -6.994532 -0.945072 -1.382995 4 8 0 -0.814691 0.222581 -1.278028 5 7 0 -2.097945 2.014388 0.698572 6 7 0 1.549809 -1.063090 0.252818 7 7 0 -1.832677 2.723069 -0.422925 8 7 0 -3.638124 3.568448 0.633380 9 7 0 8.612144 1.019710 -1.665175 10 6 0 -1.509662 -0.228789 -0.144026 11 6 0 -0.881546 -1.592052 0.276932 12 6 0 -1.347331 0.810984 0.992390 13 6 0 -2.997372 -0.431838 -0.467393 14 6 0 -0.813234 -2.562910 -0.906231 15 6 0 0.483071 -1.423738 0.893569 16 6 0 -3.942579 -0.781199 0.494759 17 6 0 -3.470305 -0.266425 -1.769010 18 6 0 2.649741 -0.992360 1.080794 19 6 0 -5.287166 -0.959087 0.221185 20 6 0 -4.810817 -0.435687 -2.096706 21 6 0 -3.181648 2.524968 1.303400 22 6 0 2.404308 -1.311094 2.387669 23 6 0 -5.698476 -0.778907 -1.090274 24 6 0 3.943157 -0.575761 0.505416 25 6 0 -2.782848 3.642502 -0.414595 26 6 0 5.141585 -0.713997 1.215387 27 6 0 3.975155 -0.026210 -0.781521 28 6 0 6.343822 -0.303509 0.662317 29 6 0 5.172792 0.385669 -1.344620 30 6 0 6.363282 0.250392 -0.622602 31 6 0 7.607149 0.675841 -1.200133 32 1 0 -1.539513 -2.010871 1.044099 33 1 0 -0.290320 1.069777 1.080935 34 1 0 -1.705017 0.422726 1.945132 35 1 0 -0.146071 -2.170499 -1.674222 36 1 0 -1.805654 -2.709211 -1.339300 37 1 0 -0.434478 -3.531950 -0.572733 38 1 0 -0.993022 1.173775 -1.371711 39 1 0 -2.753563 -0.004796 -2.537705 40 1 0 -5.985371 -1.226408 1.003861 41 1 0 -5.166832 -0.304948 -3.111212 42 1 0 -3.589782 2.111650 2.214386 43 1 0 3.087511 -1.316049 3.223788 44 1 0 -2.853473 4.391694 -1.189580 45 1 0 5.144382 -1.157955 2.204988 46 1 0 3.046688 0.073377 -1.331452 47 1 0 7.268801 -0.414935 1.216597 48 1 0 5.191296 0.813162 -2.340748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441148 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606260 4.266449 6.290062 0.000000 5 N 5.064269 3.476593 6.088340 2.960450 0.000000 6 N 2.560556 5.322812 8.700321 3.096336 4.793295 7 N 5.959216 4.617079 6.404822 2.831950 1.352905 8 N 7.145813 4.666847 5.975208 4.777038 2.188951 9 N 9.352720 12.792158 15.732398 9.468395 11.012842 10 C 3.850649 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126263 6.367303 2.390661 3.829337 12 C 3.656310 2.929383 6.373152 2.405144 1.448424 13 C 5.007416 2.370958 4.132677 2.418573 2.855253 14 C 3.925554 4.156389 6.407274 2.810195 5.017722 15 C 1.747182 4.154110 7.831118 3.018340 4.303531 16 C 5.225523 1.354072 3.587092 3.732832 3.355521 17 C 6.241878 3.614563 3.609674 2.744536 3.629662 18 C 2.536185 6.237507 9.954120 4.363761 5.632686 19 C 6.530950 2.334156 2.342795 4.862819 4.386409 20 C 7.387513 4.108576 2.353183 4.131898 4.601752 21 C 5.927782 3.531194 5.813431 4.191330 1.341984 22 C 1.717087 5.994494 10.133612 5.113848 5.846551 23 C 7.486023 3.589340 1.339051 4.988947 4.895538 24 C 3.984184 7.608515 11.105653 5.143455 6.575796 25 C 7.091323 5.150874 6.302533 4.039186 2.087819 26 C 4.712210 8.711647 12.413312 6.524684 7.753836 27 C 4.967133 8.001354 11.024524 4.821933 6.575505 28 C 6.085795 9.976387 13.509501 7.435457 8.754279 29 C 6.286278 9.360130 12.239940 5.990073 7.725993 30 C 6.763712 10.269446 13.432741 7.207887 8.743543 31 C 8.195601 11.661053 14.692512 8.434388 9.979261 32 H 2.780061 2.385510 6.064977 3.302415 4.078473 33 H 3.339778 3.898903 7.421390 2.560744 2.075090 34 H 3.322130 2.307351 6.397364 3.349850 2.059537 35 H 4.385139 4.997589 6.963325 2.516118 5.191651 36 H 4.794225 3.979478 5.480744 3.095346 5.152742 37 H 3.836529 4.676232 7.098083 3.839075 5.928339 38 H 5.209750 4.580991 6.364571 0.972290 2.492701 39 H 6.446270 4.490478 4.494808 2.323298 3.870455 40 H 6.937743 2.571416 2.606653 5.834597 5.070310 41 H 8.340401 5.191427 2.595570 4.751840 5.414041 42 H 5.801128 3.097576 5.820397 4.844241 2.129021 43 H 2.454608 6.801173 11.090883 6.153122 6.660141 44 H 8.040633 6.154517 6.757725 4.641763 3.128502 45 H 4.447791 8.705711 12.659865 7.039021 8.048873 46 H 4.889545 7.363815 10.092869 3.864630 5.861380 47 H 6.789965 10.845339 14.507984 8.483656 9.690506 48 H 7.106667 9.822341 12.349214 6.127809 7.988332 6 7 8 9 10 6 N 0.000000 7 N 5.121800 0.000000 8 N 6.964957 2.256122 0.000000 9 N 7.608766 10.655463 12.721969 0.000000 10 C 3.195921 2.982547 4.421959 10.311334 0.000000 11 C 2.488347 4.473782 5.861446 10.036096 1.558917 12 C 3.528816 2.427909 3.602809 10.310061 1.548844 13 C 4.646939 3.363322 4.198161 11.761061 1.535929 14 C 3.029328 5.405037 6.924158 10.111820 2.552272 15 C 1.295592 4.928676 6.478724 8.865632 2.544699 16 C 5.504937 4.192103 4.362492 12.865833 2.575323 17 C 5.470284 3.664813 4.528344 12.151152 2.546784 18 C 1.378549 6.013123 7.780643 6.865787 4.402711 19 C 6.837839 5.089857 4.836096 14.165621 3.864744 20 C 6.809660 4.652806 4.986148 13.508526 3.841014 21 C 6.030304 2.199810 1.321419 12.254459 3.531820 22 C 2.312847 6.490451 7.962314 7.771448 4.785398 23 C 7.377147 5.258669 5.110336 14.434659 4.329455 24 C 2.455485 6.715977 8.640988 5.390403 5.502308 25 C 6.431170 1.322215 1.354708 11.759627 4.084250 26 C 3.734870 7.945930 9.785773 4.831994 6.806065 27 C 2.833245 6.435684 8.537302 4.834921 5.525456 28 C 4.871059 8.785958 10.706641 3.509047 7.895125 29 C 4.216244 7.442416 9.574696 3.511966 6.817197 30 C 5.065680 8.563162 10.612027 2.595417 7.902018 31 C 6.467327 9.690485 11.755217 1.159536 9.222254 32 H 3.326910 4.964705 5.975087 10.935297 2.142043 33 H 2.936150 2.715480 4.201363 9.316517 2.161850 34 H 3.957963 3.303872 3.918312 10.946895 2.197092 35 H 2.795684 5.325165 7.103166 9.321151 2.823316 36 H 4.062473 5.509096 6.830697 11.069849 2.769258 37 H 3.273255 6.411136 7.882494 10.185892 3.500098 38 H 3.756148 2.001382 4.092850 9.610883 1.934247 39 H 5.236985 3.572334 4.858632 11.445095 2.706873 40 H 7.574277 5.905841 5.351399 15.008539 4.727035 41 H 7.550149 5.245223 5.600189 13.917827 4.710083 42 H 6.351545 3.227485 2.150390 12.850304 3.920033 43 H 3.354874 7.336296 8.706474 7.738171 5.801578 44 H 7.157100 2.100975 2.148626 11.960637 4.924213 45 H 4.091567 8.405214 10.096596 5.634337 7.117410 46 H 2.458071 5.626232 7.795050 5.655194 4.718221 47 H 5.835738 9.765859 11.626199 3.488178 8.885233 48 H 4.848436 7.527416 9.715745 3.493030 7.128400 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174092 3.085125 1.393272 3.863945 4.489798 17 C 3.555958 3.645978 1.394717 3.616388 4.904883 18 C 3.670941 4.385938 5.882258 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827833 20 C 4.733974 4.805459 2.437880 4.682199 6.159808 21 C 4.826382 2.529661 3.451430 6.031448 5.402814 22 C 3.915480 4.530432 6.172732 4.771729 2.436427 23 C 5.072798 5.079144 2.793636 5.204050 6.524030 24 C 4.935869 5.490853 7.009851 5.344601 3.583562 25 C 5.611926 3.472435 4.080326 6.529030 6.168006 26 C 6.158716 6.669432 8.315887 6.586319 4.723246 27 C 5.211500 5.672434 6.991377 5.420246 4.117483 28 C 7.349477 7.778489 9.410135 7.667378 5.971331 29 C 6.572352 6.939345 8.257689 6.687212 5.502447 30 C 7.529361 7.897848 9.386766 7.713462 6.299076 31 C 8.909714 9.219986 10.687364 9.026558 7.716496 32 H 1.094018 2.828864 2.627414 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617414 34 H 2.742321 1.089220 2.867183 4.223691 3.050072 35 H 2.163913 4.176491 3.550957 1.090368 2.747184 36 H 2.171227 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722720 3.769855 3.749322 39 H 3.734436 3.886458 2.127910 3.601463 4.925731 40 H 5.168283 5.065818 3.424042 5.673243 6.472390 41 H 5.612471 5.716068 3.422344 5.377188 7.015081 42 H 4.980530 2.865936 3.743290 6.268890 5.552626 43 H 4.951117 5.401040 7.171643 5.816144 3.496374 44 H 6.468723 4.455439 4.879418 7.253233 7.020775 45 H 6.341739 6.891259 8.599827 6.866351 4.849565 46 H 4.559778 5.025108 6.126378 4.693594 3.710014 47 H 8.288349 8.705796 10.403386 8.627832 6.867909 48 H 7.036811 7.339173 8.491983 7.036340 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621685 6.789943 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487643 4.161118 6.813681 4.212248 4.793786 22 C 6.644312 7.271891 1.367388 7.998521 8.540140 23 C 2.365483 2.384967 8.628547 1.386205 1.385151 24 C 7.888419 7.760678 1.475648 9.242650 9.133604 25 C 4.662728 4.193656 7.295968 5.277352 4.855284 26 C 9.112950 9.125327 2.510953 10.478900 10.492746 27 C 8.055397 7.514500 2.481610 9.363027 8.893295 28 C 10.298851 10.110876 3.780989 11.657799 11.491547 29 C 9.372027 8.678044 3.761301 10.661652 10.045532 30 C 10.417459 9.913666 4.270407 11.743413 11.291775 31 C 11.764007 11.132003 5.706262 13.075034 12.499809 32 H 2.754741 3.832053 4.311445 3.978485 4.800759 33 H 4.136267 4.474363 3.591151 5.461129 5.727016 34 H 2.925696 4.169655 4.659771 4.208704 5.169073 35 H 4.587821 3.832102 4.098132 5.611679 4.994789 36 H 3.412837 2.987125 5.353034 4.197496 3.843642 37 H 4.583989 4.616381 4.323896 5.549641 5.573301 38 H 4.000690 2.892914 4.896595 5.052335 4.206132 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638625 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383807 4.640793 7.060563 4.035268 5.154160 43 H 7.560148 8.308712 2.211072 8.903835 9.563801 44 H 5.548150 4.734374 8.026706 6.045161 5.287502 45 H 9.254172 9.528920 2.741253 10.620368 10.868865 46 H 7.274284 6.540499 2.666889 8.539894 7.911078 47 H 11.240563 11.147390 4.656993 12.607111 12.525797 48 H 9.695864 8.747327 4.628862 10.931722 10.082730 21 22 23 24 25 21 C 0.000000 22 C 6.862501 0.000000 23 C 4.793714 8.833710 0.000000 24 C 7.811155 2.540008 9.774895 0.000000 25 C 2.087925 7.700479 5.339129 7.992453 0.000000 26 C 8.931676 3.037013 11.082744 1.399785 9.188719 27 C 7.878784 3.763277 9.707782 1.399729 7.698356 28 C 9.957201 4.417220 12.178446 2.421143 10.001343 29 C 9.021379 4.947068 10.936425 2.420534 8.646624 30 C 9.999443 5.212815 12.114627 2.794989 9.757118 31 C 11.228762 6.624936 13.385367 4.230869 10.833752 32 H 4.830909 4.224760 4.834279 5.692924 5.969447 33 H 3.244510 3.825849 6.113913 4.578356 3.881780 34 H 2.647958 4.482022 5.158035 5.913681 4.134850 35 H 6.334695 4.872573 5.753844 4.900591 6.506168 36 H 6.022778 5.793860 4.352258 6.403390 6.492630 37 H 6.910360 4.664214 5.962950 5.391209 7.550670 38 H 3.711068 5.643524 5.102301 5.563303 3.195960 39 H 4.619204 7.250473 3.371472 7.377848 4.220336 40 H 4.692910 8.503459 2.160548 9.962301 5.997871 41 H 5.606976 9.411280 2.142773 9.805367 5.342049 42 H 1.080417 6.904659 4.870594 8.178503 3.147410 43 H 7.598925 1.079762 9.802716 2.944435 8.502127 44 H 3.131663 8.541824 5.902459 8.587363 1.080221 45 H 9.148746 2.750423 11.338872 2.161119 9.630554 46 H 7.193394 4.020108 8.789907 2.144556 6.896577 47 H 10.856448 5.083089 13.175903 3.404637 10.961717 48 H 9.290656 5.885379 11.076349 3.404059 8.677684 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435882 32 H 6.807958 6.138675 8.075136 7.516942 8.387214 33 H 5.718874 4.781654 6.787710 6.016387 6.916925 34 H 6.978583 6.316687 8.182716 7.624178 8.468790 35 H 6.199237 4.730687 7.145893 5.910409 7.024122 36 H 7.666252 6.397450 8.729710 7.633938 8.718051 37 H 6.498515 5.637257 7.608780 6.883678 7.779340 38 H 6.920271 5.145004 7.755574 6.216036 7.451778 39 H 8.770520 6.954156 9.648408 8.025148 9.319313 40 H 11.140756 10.190198 12.368403 11.516021 12.542549 41 H 11.187056 9.438277 12.113409 10.512165 11.808687 42 H 9.231416 8.412739 10.340136 9.613960 10.515525 43 H 2.935193 4.300477 4.264966 5.302319 5.289530 44 H 9.786363 8.143375 10.491173 8.971801 10.120297 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229732 3.324489 0.000000 34 H 9.832253 2.600316 1.779572 0.000000 35 H 8.272777 3.058828 4.255711 4.717504 0.000000 36 H 10.003940 2.497819 4.736510 4.539455 1.776682 37 H 9.097632 2.479704 4.891962 4.857301 1.774825 38 H 8.616282 4.034446 2.553444 3.474544 3.463091 39 H 10.468845 4.281071 4.507419 4.623640 3.497840 40 H 13.900818 4.514715 6.141010 4.682634 6.493139 41 H 12.953330 5.773580 6.576042 6.170923 5.545562 42 H 11.793717 4.750616 3.640969 2.545054 6.731805 43 H 6.630673 5.161703 4.657653 5.256104 5.930990 44 H 11.101004 6.907145 4.770757 5.186336 7.115284 45 H 4.585071 6.837367 5.980157 7.034227 6.637952 46 H 4.601958 5.569612 4.236514 5.782452 3.917420 47 H 2.672986 8.953389 7.704745 9.042226 8.149796 48 H 2.675109 8.045877 6.466984 8.128982 6.150933 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967241 4.805640 0.000000 39 H 3.106214 4.656188 2.418279 0.000000 40 H 5.015889 6.213983 6.027252 4.947688 0.000000 41 H 4.496407 6.265189 4.757433 2.498574 4.295687 42 H 6.249200 7.040894 4.525800 5.268868 4.283322 43 H 6.834160 5.632779 6.630881 8.308570 9.340947 44 H 7.179359 8.307597 3.721486 4.599624 6.795810 45 H 7.954331 6.668978 7.476461 9.284419 11.194587 46 H 5.593575 5.068782 4.187094 5.924868 9.419194 47 H 9.702683 8.500470 8.802333 10.710312 13.280693 48 H 7.897298 7.324971 6.270157 7.989282 11.843316 41 42 43 44 45 41 H 0.000000 42 H 6.057147 0.000000 43 H 10.454125 7.573259 0.000000 44 H 5.576983 4.162660 9.346199 0.000000 45 H 11.632314 9.326094 2.300797 10.309577 0.000000 46 H 8.412644 7.795528 4.762603 7.312995 4.292191 47 H 13.167650 11.193214 4.724829 11.460969 2.458079 48 H 10.446751 9.977106 6.318506 8.879718 4.954919 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832798 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0782244824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0360409413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3414 3123. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000022 -0.000001357 -0.000000823 2 9 0.000000002 -0.000000986 -0.000000468 3 9 -0.000000035 0.000000723 -0.000000392 4 8 -0.000000099 0.000000679 0.000000119 5 7 0.000000266 -0.000000524 0.000001228 6 7 0.000000084 -0.000000105 -0.000000639 7 7 -0.000000269 0.000000082 0.000001588 8 7 -0.000000118 -0.000000237 0.000001817 9 7 0.000000094 0.000000967 0.000000459 10 6 0.000000079 -0.000000000 -0.000000027 11 6 -0.000000011 -0.000000240 -0.000000708 12 6 -0.000000055 -0.000000527 0.000000531 13 6 -0.000000034 0.000000234 -0.000000089 14 6 -0.000000021 0.000000473 -0.000001320 15 6 -0.000000016 -0.000000541 -0.000000783 16 6 0.000000065 -0.000000271 -0.000000300 17 6 -0.000000076 0.000000950 -0.000000099 18 6 0.000000018 -0.000000554 -0.000000430 19 6 0.000000025 -0.000000156 -0.000000373 20 6 0.000000053 0.000001180 -0.000000145 21 6 0.000000103 -0.000000757 0.000001450 22 6 0.000000048 -0.000001418 -0.000000740 23 6 -0.000000024 0.000000585 -0.000000298 24 6 -0.000000109 -0.000000238 -0.000000358 25 6 0.000000047 0.000000460 0.000002206 26 6 0.000000028 -0.000000723 -0.000000334 27 6 -0.000000016 0.000000412 -0.000000004 28 6 0.000000134 -0.000000335 -0.000000202 29 6 -0.000000073 0.000000742 0.000000182 30 6 0.000000056 0.000000329 0.000000148 31 6 -0.000000196 0.000000572 0.000000411 32 1 0.000000016 -0.000000548 -0.000001088 33 1 -0.000000012 -0.000000598 0.000000643 34 1 0.000000045 -0.000001128 0.000000365 35 1 0.000000006 0.000000927 -0.000001161 36 1 -0.000000005 0.000000726 -0.000001396 37 1 -0.000000002 0.000000316 -0.000001865 38 1 0.000000030 0.000000746 0.000000709 39 1 -0.000000023 0.000001346 0.000000082 40 1 0.000000002 -0.000000567 -0.000000524 41 1 -0.000000037 0.000001677 -0.000000038 42 1 0.000000020 -0.000001254 0.000001306 43 1 0.000000027 -0.000001775 -0.000000728 44 1 -0.000000024 0.000000598 0.000002522 45 1 0.000000023 -0.000001226 -0.000000692 46 1 -0.000000001 0.000000729 0.000000087 47 1 -0.000000005 -0.000000681 -0.000000284 48 1 -0.000000034 0.000001293 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002522 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000042 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= -7.73D-11 DEPred=-3.57D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00263 0.00368 0.00387 0.00496 0.00566 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01697 Eigenvalues --- 0.01787 0.01845 0.01974 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02253 0.02277 Eigenvalues --- 0.02285 0.02294 0.02367 0.02436 0.02497 Eigenvalues --- 0.02527 0.03047 0.03458 0.03910 0.04815 Eigenvalues --- 0.05046 0.05158 0.05430 0.05604 0.05686 Eigenvalues --- 0.05775 0.06224 0.06496 0.06994 0.08036 Eigenvalues --- 0.08286 0.08463 0.09250 0.09997 0.12379 Eigenvalues --- 0.13507 0.14304 0.15277 0.15685 0.15735 Eigenvalues --- 0.15915 0.15975 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16045 0.16135 0.16560 0.16937 Eigenvalues --- 0.17666 0.19279 0.20992 0.21739 0.21925 Eigenvalues --- 0.22499 0.22802 0.22901 0.23616 0.23821 Eigenvalues --- 0.24243 0.24297 0.24553 0.24887 0.25299 Eigenvalues --- 0.25672 0.25908 0.26529 0.27040 0.27241 Eigenvalues --- 0.28363 0.29257 0.29898 0.31401 0.31461 Eigenvalues --- 0.32490 0.33154 0.34011 0.34099 0.34434 Eigenvalues --- 0.34574 0.34650 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35777 0.35963 0.36147 0.36364 0.36786 Eigenvalues --- 0.37642 0.39008 0.41808 0.42569 0.42917 Eigenvalues --- 0.43040 0.44019 0.44291 0.45992 0.46320 Eigenvalues --- 0.46816 0.47201 0.47552 0.47860 0.48606 Eigenvalues --- 0.48955 0.49592 0.49832 0.51142 0.51693 Eigenvalues --- 0.53198 0.53596 0.55245 0.56350 0.61206 Eigenvalues --- 0.63876 0.68613 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.56018494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62614956D-03 Quartic linear search produced a step of -0.08157. Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 -0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A11 1.93026 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 -0.00000 0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 0.00000 -0.00000 0.00000 0.00000 1.95810 A17 1.85648 0.00000 -0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 0.00000 0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 -0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.713731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719718 2.594768 2 9 0 -3.548506 -0.954827 1.778531 3 9 0 -6.994532 -0.945074 -1.382995 4 8 0 -0.814691 0.222580 -1.278028 5 7 0 -2.097945 2.014389 0.698571 6 7 0 1.549809 -1.063089 0.252818 7 7 0 -1.832678 2.723068 -0.422927 8 7 0 -3.638123 3.568451 0.633379 9 7 0 8.612143 1.019714 -1.665174 10 6 0 -1.509662 -0.228789 -0.144026 11 6 0 -0.881546 -1.592052 0.276933 12 6 0 -1.347331 0.810985 0.992389 13 6 0 -2.997373 -0.431839 -0.467393 14 6 0 -0.813234 -2.562910 -0.906229 15 6 0 0.483071 -1.423737 0.893569 16 6 0 -3.942580 -0.781197 0.494760 17 6 0 -3.470305 -0.266428 -1.769011 18 6 0 2.649741 -0.992361 1.080794 19 6 0 -5.287166 -0.959086 0.221185 20 6 0 -4.810817 -0.435690 -2.096707 21 6 0 -3.181647 2.524970 1.303399 22 6 0 2.404309 -1.311096 2.387669 23 6 0 -5.698476 -0.778908 -1.090274 24 6 0 3.943157 -0.575763 0.505416 25 6 0 -2.782848 3.642502 -0.414597 26 6 0 5.141586 -0.714004 1.215385 27 6 0 3.975154 -0.026205 -0.781519 28 6 0 6.343823 -0.303515 0.662315 29 6 0 5.172791 0.385675 -1.344617 30 6 0 6.363281 0.250393 -0.622602 31 6 0 7.607149 0.675844 -1.200132 32 1 0 -1.539513 -2.010871 1.044100 33 1 0 -0.290321 1.069778 1.080934 34 1 0 -1.705017 0.422727 1.945132 35 1 0 -0.146073 -2.170498 -1.674221 36 1 0 -1.805654 -2.709213 -1.339297 37 1 0 -0.434475 -3.531949 -0.572732 38 1 0 -0.993023 1.173773 -1.371713 39 1 0 -2.753562 -0.004800 -2.537706 40 1 0 -5.985371 -1.226405 1.003862 41 1 0 -5.166831 -0.304953 -3.111213 42 1 0 -3.589780 2.111654 2.214386 43 1 0 3.087513 -1.316052 3.223788 44 1 0 -2.853474 4.391693 -1.189583 45 1 0 5.144384 -1.157966 2.204983 46 1 0 3.046687 0.073386 -1.331447 47 1 0 7.268803 -0.414945 1.216593 48 1 0 5.191294 0.813174 -2.340743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441150 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606261 4.266449 6.290061 0.000000 5 N 5.064271 3.476591 6.088341 2.960450 0.000000 6 N 2.560556 5.322813 8.700321 3.096336 4.793295 7 N 5.959218 4.617077 6.404821 2.831949 1.352905 8 N 7.145815 4.666845 5.975211 4.777039 2.188951 9 N 9.352720 12.792158 15.732397 9.468395 11.012841 10 C 3.850649 2.894864 5.668501 1.404521 2.467365 11 C 2.837048 3.126264 6.367303 2.390661 3.829337 12 C 3.656312 2.929382 6.373152 2.405144 1.448424 13 C 5.007417 2.370958 4.132677 2.418572 2.855253 14 C 3.925553 4.156391 6.407273 2.810194 5.017722 15 C 1.747182 4.154112 7.831118 3.018340 4.303531 16 C 5.225524 1.354072 3.587092 3.732832 3.355520 17 C 6.241878 3.614563 3.609674 2.744536 3.629663 18 C 2.536185 6.237508 9.954120 4.363761 5.632688 19 C 6.530951 2.334156 2.342795 4.862819 4.386408 20 C 7.387513 4.108576 2.353183 4.131897 4.601753 21 C 5.927784 3.531193 5.813434 4.191331 1.341984 22 C 1.717087 5.994496 10.133612 5.113849 5.846555 23 C 7.486024 3.589340 1.339051 4.988947 4.895539 24 C 3.984184 7.608516 11.105653 5.143456 6.575797 25 C 7.091325 5.150872 6.302534 4.039186 2.087819 26 C 4.712210 8.711649 12.413312 6.524686 7.753840 27 C 4.967132 8.001353 11.024523 4.821932 6.575502 28 C 6.085795 9.976388 13.509501 7.435458 8.754282 29 C 6.286278 9.360129 12.239939 5.990072 7.725990 30 C 6.763711 10.269446 13.432741 7.207887 8.743542 31 C 8.195601 11.661053 14.692511 8.434388 9.979260 32 H 2.780061 2.385512 6.064977 3.302415 4.078474 33 H 3.339780 3.898902 7.421390 2.560744 2.075090 34 H 3.322132 2.307350 6.397365 3.349850 2.059537 35 H 4.385140 4.997590 6.963323 2.516116 5.191649 36 H 4.794224 3.979479 5.480744 3.095347 5.152743 37 H 3.836527 4.676236 7.098084 3.839074 5.928339 38 H 5.209752 4.580990 6.364570 0.972290 2.492701 39 H 6.446270 4.490477 4.494808 2.323297 3.870457 40 H 6.937745 2.571416 2.606653 5.834596 5.070309 41 H 8.340401 5.191427 2.595570 4.751840 5.414043 42 H 5.801130 3.097576 5.820401 4.844242 2.129021 43 H 2.454608 6.801176 11.090884 6.153123 6.660145 44 H 8.040635 6.154515 6.757725 4.641763 3.128502 45 H 4.447792 8.705714 12.659865 7.039023 8.048879 46 H 4.889544 7.363814 10.092868 3.864628 5.861374 47 H 6.789965 10.845341 14.507985 8.483657 9.690510 48 H 7.106666 9.822339 12.349213 6.127807 7.988326 6 7 8 9 10 6 N 0.000000 7 N 5.121801 0.000000 8 N 6.964957 2.256122 0.000000 9 N 7.608766 10.655462 12.721966 0.000000 10 C 3.195921 2.982547 4.421960 10.311333 0.000000 11 C 2.488347 4.473781 5.861447 10.036096 1.558917 12 C 3.528816 2.427910 3.602809 10.310060 1.548845 13 C 4.646939 3.363321 4.198163 11.761060 1.535929 14 C 3.029328 5.405036 6.924159 10.111821 2.552272 15 C 1.295592 4.928676 6.478725 8.865632 2.544699 16 C 5.504938 4.192101 4.362493 12.865833 2.575323 17 C 5.470284 3.664812 4.528348 12.151151 2.546784 18 C 1.378549 6.013126 7.780644 6.865786 4.402711 19 C 6.837840 5.089855 4.836097 14.165620 3.864744 20 C 6.809659 4.652805 4.986152 13.508526 3.841014 21 C 6.030305 2.199810 1.321419 12.254457 3.531821 22 C 2.312847 6.490454 7.962318 7.771448 4.785399 23 C 7.377147 5.258668 5.110339 14.434659 4.329455 24 C 2.455485 6.715979 8.640989 5.390403 5.502309 25 C 6.431171 1.322215 1.354708 11.759625 4.084251 26 C 3.734870 7.945935 9.785777 4.831993 6.806066 27 C 2.833246 6.435682 8.537299 4.834921 5.525455 28 C 4.871058 8.785962 10.706643 3.509047 7.895126 29 C 4.216244 7.442413 9.574692 3.511966 6.817196 30 C 5.065679 8.563162 10.612026 2.595417 7.902018 31 C 6.467327 9.690485 11.755215 1.159536 9.222254 32 H 3.326910 4.964705 5.975088 10.935297 2.142043 33 H 2.936150 2.715480 4.201363 9.316516 2.161850 34 H 3.957962 3.303872 3.918312 10.946894 2.197092 35 H 2.795684 5.325163 7.103165 9.321152 2.823315 36 H 4.062474 5.509097 6.830700 11.069850 2.769258 37 H 3.273253 6.411135 7.882496 10.185891 3.500098 38 H 3.756148 2.001382 4.092851 9.610882 1.934247 39 H 5.236984 3.572335 4.858636 11.445094 2.706872 40 H 7.574278 5.905839 5.351399 15.008538 4.727035 41 H 7.550148 5.245223 5.600194 13.917826 4.710083 42 H 6.351545 3.227485 2.150390 12.850301 3.920034 43 H 3.354874 7.336300 8.706478 7.738171 5.801580 44 H 7.157100 2.100975 2.148626 11.960636 4.924213 45 H 4.091566 8.405221 10.096603 5.634337 7.117411 46 H 2.458072 5.626226 7.795043 5.655193 4.718220 47 H 5.835738 9.765865 11.626204 3.488178 8.885234 48 H 4.848436 7.527410 9.715738 3.493030 7.128399 11 12 13 14 15 11 C 0.000000 12 C 2.550180 0.000000 13 C 2.525240 2.529468 0.000000 14 C 1.532026 3.908092 3.082938 0.000000 15 C 1.506900 2.890349 3.866467 2.493471 0.000000 16 C 3.174093 3.085125 1.393272 3.863946 4.489798 17 C 3.555958 3.645979 1.394717 3.616386 4.904883 18 C 3.670941 4.385939 5.882258 4.290348 2.217115 19 C 4.451207 4.387506 2.448527 4.884607 5.827833 20 C 4.733974 4.805459 2.437880 4.682197 6.159808 21 C 4.826383 2.529662 3.451432 6.031449 5.402815 22 C 3.915480 4.530435 6.172733 4.771728 2.436427 23 C 5.072798 5.079145 2.793636 5.204049 6.524030 24 C 4.935869 5.490854 7.009852 5.344600 3.583562 25 C 5.611927 3.472436 4.080326 6.529030 6.168007 26 C 6.158715 6.669435 8.315888 6.586317 4.723245 27 C 5.211500 5.672432 6.991376 5.420248 4.117483 28 C 7.349477 7.778491 9.410135 7.667377 5.971331 29 C 6.572353 6.939343 8.257688 6.687214 5.502447 30 C 7.529362 7.897848 9.386766 7.713462 6.299076 31 C 8.909714 9.219985 10.687363 9.026558 7.716496 32 H 1.094018 2.828865 2.627415 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173569 2.617414 34 H 2.742322 1.089220 2.867184 4.223691 3.050072 35 H 2.163913 4.176490 3.550955 1.090368 2.747184 36 H 2.171227 4.247189 2.714193 1.092635 3.446216 37 H 2.164487 4.705740 4.023708 1.092572 2.726992 38 H 3.221839 2.417877 2.722720 3.769855 3.749322 39 H 3.734434 3.886458 2.127910 3.601460 4.925730 40 H 5.168284 5.065817 3.424042 5.673244 6.472391 41 H 5.612470 5.716069 3.422344 5.377186 7.015080 42 H 4.980532 2.865937 3.743293 6.268892 5.552626 43 H 4.951117 5.401043 7.171644 5.816143 3.496374 44 H 6.468723 4.455439 4.879418 7.253232 7.020775 45 H 6.341738 6.891264 8.599829 6.866347 4.849565 46 H 4.559779 5.025103 6.126377 4.693597 3.710014 47 H 8.288349 8.705799 10.403387 8.627830 6.867908 48 H 7.036812 7.339169 8.491982 7.036343 6.134486 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621686 6.789943 0.000000 19 C 1.383619 2.782380 7.983391 0.000000 20 C 2.754797 1.390326 8.128119 2.423525 0.000000 21 C 3.487644 4.161122 6.813682 4.212250 4.793790 22 C 6.644313 7.271891 1.367388 7.998522 8.540141 23 C 2.365483 2.384967 8.628548 1.386205 1.385151 24 C 7.888419 7.760677 1.475648 9.242650 9.133604 25 C 4.662727 4.193658 7.295970 5.277352 4.855286 26 C 9.112951 9.125327 2.510953 10.478901 10.492746 27 C 8.055396 7.514499 2.481610 9.363026 8.893294 28 C 10.298852 10.110876 3.780989 11.657799 11.491547 29 C 9.372026 8.678044 3.761301 10.661652 10.045531 30 C 10.417459 9.913666 4.270407 11.743413 11.291774 31 C 11.764007 11.132002 5.706262 13.075033 12.499809 32 H 2.754742 3.832053 4.311445 3.978485 4.800759 33 H 4.136267 4.474363 3.591153 5.461128 5.727016 34 H 2.925697 4.169656 4.659771 4.208705 5.169074 35 H 4.587821 3.832099 4.098133 5.611678 4.994786 36 H 3.412838 2.987125 5.353034 4.197497 3.843641 37 H 4.583991 4.616380 4.323892 5.549643 5.573301 38 H 4.000690 2.892914 4.896597 5.052334 4.206131 39 H 3.348493 1.083080 6.577575 3.865397 2.147660 40 H 2.151835 3.864704 8.638626 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383810 4.640797 7.060564 4.035271 5.154164 43 H 7.560150 8.308713 2.211072 8.903836 9.563802 44 H 5.548149 4.734375 8.026708 6.045160 5.287503 45 H 9.254174 9.528920 2.741253 10.620369 10.868865 46 H 7.274283 6.540498 2.666888 8.539893 7.911077 47 H 11.240564 11.147390 4.656993 12.607113 12.525797 48 H 9.695862 8.747326 4.628862 10.931720 10.082729 21 22 23 24 25 21 C 0.000000 22 C 6.862504 0.000000 23 C 4.793717 8.833711 0.000000 24 C 7.811156 2.540008 9.774895 0.000000 25 C 2.087925 7.700483 5.339129 7.992454 0.000000 26 C 8.931680 3.037013 11.082744 1.399785 9.188723 27 C 7.878781 3.763276 9.707781 1.399728 7.698353 28 C 9.957204 4.417220 12.178446 2.421144 10.001346 29 C 9.021375 4.947068 10.936425 2.420534 8.646620 30 C 9.999442 5.212814 12.114626 2.794988 9.757118 31 C 11.228760 6.624936 13.385366 4.230869 10.833751 32 H 4.830910 4.224760 4.834280 5.692924 5.969448 33 H 3.244510 3.825853 6.113913 4.578357 3.881780 34 H 2.647959 4.482024 5.158036 5.913681 4.134851 35 H 6.334695 4.872573 5.753842 4.900592 6.506167 36 H 6.022780 5.793859 4.352258 6.403390 6.492632 37 H 6.910362 4.664210 5.962951 5.391206 7.550670 38 H 3.711069 5.643526 5.102300 5.563305 3.195961 39 H 4.619208 7.250473 3.371472 7.377847 4.220339 40 H 4.692911 8.503460 2.160548 9.962302 5.997870 41 H 5.606980 9.411280 2.142773 9.805367 5.342052 42 H 1.080417 6.904662 4.870599 8.178504 3.147410 43 H 7.598928 1.079762 9.802717 2.944435 8.502132 44 H 3.131663 8.541828 5.902459 8.587365 1.080221 45 H 9.148752 2.750424 11.338872 2.161119 9.630561 46 H 7.193387 4.020108 8.789906 2.144556 6.896570 47 H 10.856452 5.083090 13.175903 3.404638 10.961722 48 H 9.290649 5.885379 11.076348 3.404059 8.677677 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807957 6.138675 8.075136 7.516942 8.387214 33 H 5.718877 4.781650 6.787712 6.016384 6.916924 34 H 6.978585 6.316684 8.182718 7.624175 8.468789 35 H 6.199236 4.730689 7.145892 5.910412 7.024123 36 H 7.666251 6.397452 8.729709 7.633941 8.718052 37 H 6.498510 5.637257 7.608775 6.883678 7.779337 38 H 6.920274 5.145003 7.755576 6.216035 7.451779 39 H 8.770519 6.954155 9.648408 8.025147 9.319312 40 H 11.140757 10.190198 12.368404 11.516021 12.542549 41 H 11.187056 9.438277 12.113409 10.512164 11.808687 42 H 9.231419 8.412735 10.340138 9.613956 10.515523 43 H 2.935194 4.300476 4.264966 5.302318 5.289529 44 H 9.786368 8.143372 10.491177 8.971797 10.120297 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390419 1.083694 3.871466 2.148957 3.396115 47 H 2.148137 3.871911 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793693 0.000000 33 H 8.229730 3.324490 0.000000 34 H 9.832252 2.600317 1.779572 0.000000 35 H 8.272779 3.058828 4.255710 4.717503 0.000000 36 H 10.003941 2.497818 4.736510 4.539455 1.776682 37 H 9.097630 2.479704 4.891961 4.857301 1.774825 38 H 8.616282 4.034447 2.553445 3.474545 3.463089 39 H 10.468844 4.281070 4.507419 4.623641 3.497835 40 H 13.900818 4.514716 6.141010 4.682634 6.493138 41 H 12.953329 5.773579 6.576042 6.170924 5.545558 42 H 11.793714 4.750618 3.640969 2.545055 6.731806 43 H 6.630673 5.161703 4.657657 5.256106 5.930990 44 H 11.101003 6.907145 4.770757 5.186336 7.115282 45 H 4.585071 6.837366 5.980162 7.034231 6.637950 46 H 4.601958 5.569612 4.236507 5.782447 3.917426 47 H 2.672986 8.953388 7.704749 9.042229 8.149795 48 H 2.675109 8.045878 6.466979 8.128977 6.150938 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967242 4.805639 0.000000 39 H 3.106213 4.656185 2.418279 0.000000 40 H 5.015890 6.213986 6.027251 4.947688 0.000000 41 H 4.496406 6.265188 4.757433 2.498574 4.295687 42 H 6.249203 7.040897 4.525801 5.268872 4.283324 43 H 6.834159 5.632775 6.630884 8.308570 9.340949 44 H 7.179360 8.307597 3.721486 4.599627 6.795808 45 H 7.954327 6.668970 7.476464 9.284419 11.194589 46 H 5.593580 5.068785 4.187090 5.924867 9.419193 47 H 9.702681 8.500464 8.802336 10.710311 13.280695 48 H 7.897303 7.324974 6.270154 7.989281 11.843315 41 42 43 44 45 41 H 0.000000 42 H 6.057152 0.000000 43 H 10.454126 7.573262 0.000000 44 H 5.576985 4.162660 9.346204 0.000000 45 H 11.632314 9.326099 2.300798 10.309584 0.000000 46 H 8.412644 7.795522 4.762601 7.312988 4.292191 47 H 13.167649 11.193218 4.724829 11.460975 2.458079 48 H 10.446750 9.977100 6.318505 8.879711 4.954919 46 47 48 46 H 0.000000 47 H 4.955527 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832797 0.0629480 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0781365858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0359530496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 1624 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 3445 3028. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 -0.000001424 -0.000000930 2 9 0.000000022 -0.000001011 -0.000000451 3 9 -0.000000036 0.000000731 -0.000000383 4 8 -0.000000055 0.000000646 0.000000142 5 7 0.000000037 -0.000000475 0.000001230 6 7 -0.000000043 -0.000000212 -0.000000638 7 7 -0.000000003 0.000000222 0.000001595 8 7 -0.000000026 -0.000000380 0.000001938 9 7 0.000000019 0.000000894 0.000000486 10 6 0.000000019 0.000000028 -0.000000057 11 6 0.000000047 -0.000000161 -0.000000758 12 6 0.000000019 -0.000000540 0.000000533 13 6 -0.000000038 0.000000221 -0.000000088 14 6 -0.000000008 0.000000467 -0.000001320 15 6 -0.000000046 -0.000000540 -0.000000716 16 6 0.000000044 -0.000000258 -0.000000340 17 6 -0.000000036 0.000000943 -0.000000058 18 6 0.000000101 -0.000000555 -0.000000400 19 6 0.000000022 -0.000000173 -0.000000389 20 6 0.000000007 0.000001170 -0.000000140 21 6 0.000000048 -0.000000715 0.000001467 22 6 -0.000000017 -0.000001310 -0.000000665 23 6 -0.000000015 0.000000581 -0.000000272 24 6 -0.000000051 -0.000000230 -0.000000335 25 6 -0.000000050 0.000000310 0.000002149 26 6 0.000000086 -0.000000712 -0.000000370 27 6 0.000000003 0.000000469 -0.000000034 28 6 0.000000046 -0.000000284 -0.000000209 29 6 0.000000011 0.000000677 0.000000187 30 6 0.000000006 0.000000318 0.000000127 31 6 -0.000000109 0.000000654 0.000000378 32 1 -0.000000003 -0.000000523 -0.000001071 33 1 0.000000003 -0.000000599 0.000000656 34 1 0.000000031 -0.000001086 0.000000299 35 1 -0.000000006 0.000000901 -0.000001137 36 1 -0.000000009 0.000000728 -0.000001415 37 1 -0.000000012 0.000000295 -0.000001871 38 1 0.000000016 0.000000759 0.000000736 39 1 -0.000000045 0.000001381 0.000000082 40 1 0.000000012 -0.000000586 -0.000000543 41 1 -0.000000048 0.000001699 -0.000000048 42 1 0.000000016 -0.000001252 0.000001254 43 1 0.000000043 -0.000001761 -0.000000714 44 1 -0.000000007 0.000000619 0.000002510 45 1 0.000000011 -0.000001184 -0.000000631 46 1 -0.000000022 0.000000670 0.000000040 47 1 -0.000000010 -0.000000633 -0.000000252 48 1 -0.000000026 0.000001219 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002510 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000065 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= 2.00D-11 DEPred=-2.71D-12 R=-7.37D+00 Trust test=-7.37D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00263 0.00368 0.00387 0.00496 0.00566 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01697 Eigenvalues --- 0.01787 0.01845 0.01974 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02253 0.02277 Eigenvalues --- 0.02285 0.02294 0.02367 0.02436 0.02497 Eigenvalues --- 0.02527 0.03047 0.03458 0.03910 0.04815 Eigenvalues --- 0.05046 0.05158 0.05430 0.05604 0.05686 Eigenvalues --- 0.05775 0.06224 0.06496 0.06994 0.08036 Eigenvalues --- 0.08286 0.08463 0.09250 0.09997 0.12379 Eigenvalues --- 0.13507 0.14304 0.15277 0.15685 0.15735 Eigenvalues --- 0.15915 0.15975 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16045 0.16135 0.16560 0.16937 Eigenvalues --- 0.17666 0.19279 0.20992 0.21739 0.21925 Eigenvalues --- 0.22499 0.22802 0.22901 0.23616 0.23821 Eigenvalues --- 0.24243 0.24297 0.24553 0.24887 0.25299 Eigenvalues --- 0.25672 0.25908 0.26529 0.27040 0.27241 Eigenvalues --- 0.28363 0.29257 0.29898 0.31401 0.31461 Eigenvalues --- 0.32490 0.33154 0.34011 0.34099 0.34434 Eigenvalues --- 0.34574 0.34650 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35777 0.35963 0.36147 0.36364 0.36786 Eigenvalues --- 0.37642 0.39008 0.41808 0.42569 0.42917 Eigenvalues --- 0.43040 0.44019 0.44291 0.45992 0.46320 Eigenvalues --- 0.46816 0.47201 0.47552 0.47860 0.48606 Eigenvalues --- 0.48955 0.49592 0.49832 0.51142 0.51693 Eigenvalues --- 0.53198 0.53596 0.55245 0.56350 0.61206 Eigenvalues --- 0.63876 0.68613 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.03571739D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62614957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 0.00000 0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 1.87699 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 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3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D122 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.845335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749460 -1.719667 2.594775 2 9 0 -3.548514 -0.954873 1.778513 3 9 0 -6.994519 -0.945090 -1.383036 4 8 0 -0.814688 0.222619 -1.278004 5 7 0 -2.097979 2.014387 0.698608 6 7 0 1.549818 -1.063080 0.252817 7 7 0 -1.832705 2.723088 -0.422875 8 7 0 -3.638175 3.568430 0.633421 9 7 0 8.612172 1.019615 -1.665217 10 6 0 -1.509665 -0.228772 -0.144014 11 6 0 -0.881538 -1.592035 0.276930 12 6 0 -1.347355 0.810987 0.992416 13 6 0 -2.997371 -0.431832 -0.467396 14 6 0 -0.813217 -2.562881 -0.906242 15 6 0 0.483076 -1.423715 0.893570 16 6 0 -3.942581 -0.781221 0.494743 17 6 0 -3.470296 -0.266398 -1.769013 18 6 0 2.649747 -0.992338 1.080795 19 6 0 -5.287164 -0.959119 0.221155 20 6 0 -4.810805 -0.435667 -2.096722 21 6 0 -3.181695 2.524945 1.303430 22 6 0 2.404309 -1.311047 2.387675 23 6 0 -5.698467 -0.778918 -1.090303 24 6 0 3.943167 -0.575759 0.505412 25 6 0 -2.782888 3.642508 -0.414544 26 6 0 5.141587 -0.713937 1.215408 27 6 0 3.975179 -0.026287 -0.781560 28 6 0 6.343828 -0.303473 0.662329 29 6 0 5.172820 0.385567 -1.344668 30 6 0 6.363301 0.250346 -0.622625 31 6 0 7.607173 0.675769 -1.200166 32 1 0 -1.539502 -2.010867 1.044093 33 1 0 -0.290348 1.069790 1.080975 34 1 0 -1.705046 0.422713 1.945150 35 1 0 -0.146059 -2.170454 -1.674229 36 1 0 -1.805636 -2.709188 -1.339312 37 1 0 -0.434450 -3.531919 -0.572755 38 1 0 -0.993028 1.173812 -1.371676 39 1 0 -2.753552 -0.004746 -2.537698 40 1 0 -5.985371 -1.226463 1.003821 41 1 0 -5.166813 -0.304912 -3.111228 42 1 0 -3.589835 2.111609 2.214405 43 1 0 3.087509 -1.315993 3.223797 44 1 0 -2.853514 4.391711 -1.189519 45 1 0 5.144375 -1.157828 2.205039 46 1 0 3.046719 0.073257 -1.331510 47 1 0 7.268800 -0.414854 1.216630 48 1 0 5.191334 0.812997 -2.340823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441146 0.000000 3 F 8.740261 4.676584 0.000000 4 O 4.606240 4.266449 6.290063 0.000000 5 N 5.064239 3.476601 6.088337 2.960449 0.000000 6 N 2.560556 5.322824 8.700324 3.096340 4.793324 7 N 5.959183 4.617089 6.404823 2.831951 1.352905 8 N 7.145784 4.666856 5.975199 4.777036 2.188950 9 N 9.352723 12.792191 15.732403 9.468412 11.012927 10 C 3.850634 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126258 6.367304 2.390660 3.829337 12 C 3.656282 2.929388 6.373150 2.405144 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855251 14 C 3.925568 4.156375 6.407267 2.810199 5.017722 15 C 1.747182 4.154114 7.831121 3.018334 4.303534 16 C 5.225520 1.354072 3.587092 3.732833 3.355524 17 C 6.241873 3.614562 3.609674 2.744537 3.629654 18 C 2.536185 6.237521 9.954124 4.363756 5.632705 19 C 6.530951 2.334156 2.342795 4.862820 4.386411 20 C 7.387512 4.108576 2.353183 4.131899 4.601745 21 C 5.927755 3.531203 5.813422 4.191328 1.341984 22 C 1.717087 5.994501 10.133615 5.113832 5.846543 23 C 7.486025 3.589340 1.339051 4.988948 4.895535 24 C 3.984185 7.608535 11.105657 5.143458 6.575837 25 C 7.091291 5.150883 6.302529 4.039185 2.087819 26 C 4.712210 8.711659 12.413316 6.524680 7.753847 27 C 4.967136 8.001388 11.024530 4.821954 6.575599 28 C 6.085796 9.976404 13.509504 7.435457 8.754308 29 C 6.286281 9.360167 12.239946 5.990096 7.726095 30 C 6.763714 10.269475 13.432746 7.207900 8.743612 31 C 8.195604 11.661084 14.692517 8.434403 9.979340 32 H 2.780064 2.385504 6.064985 3.302415 4.078471 33 H 3.339739 3.898906 7.421388 2.560745 2.075090 34 H 3.322108 2.307355 6.397362 3.349850 2.059537 35 H 4.385152 4.997577 6.963312 2.516120 5.191651 36 H 4.794236 3.979457 5.480735 3.095355 5.152741 37 H 3.836553 4.676219 7.098080 3.839077 5.928339 38 H 5.209724 4.580994 6.364571 0.972290 2.492701 39 H 6.446264 4.490478 4.494808 2.323299 3.870446 40 H 6.937747 2.571416 2.606653 5.834597 5.070314 41 H 8.340401 5.191427 2.595570 4.751841 5.414032 42 H 5.801107 3.097583 5.820384 4.844238 2.129021 43 H 2.454607 6.801180 11.090887 6.153103 6.660127 44 H 8.040599 6.154527 6.757723 4.641763 3.128502 45 H 4.447791 8.705714 12.659870 7.039010 8.048850 46 H 4.889549 7.363858 10.092876 3.864665 5.861508 47 H 6.789964 10.845350 14.507987 8.483652 9.690516 48 H 7.106670 9.822385 12.349221 6.127841 7.988465 6 7 8 9 10 6 N 0.000000 7 N 5.121825 0.000000 8 N 6.964985 2.256122 0.000000 9 N 7.608765 10.655547 12.722075 0.000000 10 C 3.195932 2.982548 4.421957 10.311358 0.000000 11 C 2.488346 4.473783 5.861445 10.036094 1.558918 12 C 3.528845 2.427909 3.602808 10.310127 1.548844 13 C 4.646946 3.363324 4.198157 11.761078 1.535929 14 C 3.029316 5.405040 6.924155 10.111789 2.552272 15 C 1.295592 4.928675 6.478727 8.865632 2.544698 16 C 5.504945 4.192109 4.362495 12.865856 2.575323 17 C 5.470288 3.664808 4.528331 12.151158 2.546784 18 C 1.378549 6.013135 7.780663 6.865788 4.402716 19 C 6.837845 5.089863 4.836096 14.165638 3.864744 20 C 6.809662 4.652803 4.986134 13.508528 3.841014 21 C 6.030334 2.199810 1.321419 12.254557 3.531818 22 C 2.312847 6.490434 7.962307 7.771453 4.785391 23 C 7.377151 5.258670 5.110328 14.434667 4.329455 24 C 2.455485 6.716011 8.641033 5.390403 5.502321 25 C 6.431195 1.322215 1.354708 11.759725 4.084250 26 C 3.734874 7.945933 9.785786 4.831993 6.806069 27 C 2.833241 6.435778 8.537408 4.834921 5.525485 28 C 4.871061 8.785980 10.706674 3.509047 7.895134 29 C 4.216240 7.442519 9.574816 3.511966 6.817228 30 C 5.065679 8.563228 10.612109 2.595417 7.902039 31 C 6.467326 9.690562 11.755313 1.159536 9.222277 32 H 3.326908 4.964704 5.975085 10.935294 2.142044 33 H 2.936186 2.715479 4.201364 9.316595 2.161851 34 H 3.957993 3.303871 3.918311 10.946964 2.197092 35 H 2.795673 5.325168 7.103162 9.321117 2.823315 36 H 4.062464 5.509102 6.830692 11.069819 2.769259 37 H 3.273234 6.411138 7.882492 10.185838 3.500098 38 H 3.756159 2.001383 4.092849 9.610921 1.934247 39 H 5.236987 3.572325 4.858615 11.445095 2.706873 40 H 7.574284 5.905849 5.351404 15.008560 4.727034 41 H 7.550149 5.245217 5.600170 13.917821 4.710083 42 H 6.351575 3.227485 2.150390 12.850404 3.920030 43 H 3.354874 7.336273 8.706461 7.738180 5.801570 44 H 7.157122 2.100975 2.148626 11.960738 4.924213 45 H 4.091576 8.405183 10.096569 5.634336 7.117405 46 H 2.458062 5.626366 7.795191 5.655194 4.718263 47 H 5.835742 9.765862 11.626212 3.488179 8.885237 48 H 4.848430 7.527556 9.715904 3.493030 7.128440 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082934 0.000000 15 C 1.506900 2.890353 3.866468 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863934 4.489800 17 C 3.555962 3.645975 1.394717 3.616390 4.904884 18 C 3.670942 4.385957 5.882262 4.290343 2.217116 19 C 4.451206 4.387506 2.448527 4.884596 5.827835 20 C 4.733978 4.805456 2.437880 4.682199 6.159810 21 C 4.826381 2.529661 3.451425 6.031443 5.402819 22 C 3.915481 4.530426 6.172730 4.771734 2.436428 23 C 5.072799 5.079143 2.793636 5.204043 6.524032 24 C 4.935869 5.490889 7.009860 5.344587 3.583563 25 C 5.611926 3.472435 4.080325 6.529029 6.168006 26 C 6.158720 6.669444 8.315891 6.586325 4.723249 27 C 5.211494 5.672512 6.991396 5.420202 4.117480 28 C 7.349479 7.778514 9.410141 7.667375 5.971334 29 C 6.572347 6.939426 8.257710 6.687167 5.502445 30 C 7.529360 7.897905 9.386780 7.713436 6.299077 31 C 8.909712 9.220048 10.687380 9.026528 7.716496 32 H 1.094018 2.828860 2.627419 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173574 2.617417 34 H 2.742322 1.089220 2.867182 4.223691 3.050081 35 H 2.163914 4.176494 3.550948 1.090368 2.747185 36 H 2.171227 4.247188 2.714188 1.092635 3.446216 37 H 2.164487 4.705741 4.023705 1.092572 2.726993 38 H 3.221839 2.417876 2.722721 3.769859 3.749316 39 H 3.734442 3.886453 2.127910 3.601472 4.925732 40 H 5.168281 5.065819 3.424042 5.673229 6.472394 41 H 5.612476 5.716064 3.422344 5.377192 7.015082 42 H 4.980528 2.865936 3.743283 6.268883 5.552633 43 H 4.951116 5.401030 7.171639 5.816151 3.496374 44 H 6.468723 4.455439 4.879418 7.253233 7.020774 45 H 6.341748 6.891244 8.599826 6.866378 4.849573 46 H 4.559768 5.025213 6.126405 4.693526 3.710009 47 H 8.288353 8.705808 10.403389 8.627839 6.867912 48 H 7.036803 7.339274 8.492010 7.036278 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621694 6.789943 0.000000 19 C 1.383619 2.782380 7.983398 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487644 4.161106 6.813705 4.212246 4.793773 22 C 6.644315 7.271887 1.367388 7.998526 8.540139 23 C 2.365483 2.384967 8.628551 1.386205 1.385151 24 C 7.888432 7.760680 1.475649 9.242661 9.133605 25 C 4.662732 4.193646 7.295983 5.277355 4.855274 26 C 9.112957 9.125327 2.510954 10.478907 10.492747 27 C 8.055421 7.514507 2.481611 9.363045 8.893298 28 C 10.298862 10.110877 3.780990 11.657808 11.491548 29 C 9.372053 8.678052 3.761302 10.661672 10.045535 30 C 10.417478 9.913671 4.270408 11.743428 11.291776 31 C 11.764028 11.132008 5.706263 13.075050 12.499811 32 H 2.754742 3.832063 4.311445 3.978488 4.800770 33 H 4.136269 4.474361 3.591174 5.461129 5.727014 34 H 2.925697 4.169652 4.659796 4.208704 5.169070 35 H 4.587809 3.832096 4.098128 5.611664 4.994781 36 H 3.412821 2.987132 5.353030 4.197479 3.843644 37 H 4.583980 4.616386 4.323885 5.549633 5.573305 38 H 4.000692 2.892912 4.896595 5.052337 4.206130 39 H 3.348493 1.083080 6.577574 3.865396 2.147660 40 H 2.151835 3.864704 8.638635 1.082374 3.408567 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383805 4.640780 7.060591 4.035262 5.154144 43 H 7.560151 8.308707 2.211073 8.903839 9.563799 44 H 5.548155 4.734365 8.026717 6.045166 5.287493 45 H 9.254173 9.528919 2.741255 10.620372 10.868867 46 H 7.274314 6.540509 2.666889 8.539916 7.911083 47 H 11.240570 11.147390 4.656993 12.607118 12.525797 48 H 9.695895 8.747337 4.628863 10.931745 10.082734 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793705 8.833712 0.000000 24 C 7.811201 2.540010 9.774901 0.000000 25 C 2.087925 7.700465 5.339125 7.992491 0.000000 26 C 8.931692 3.037012 11.082747 1.399785 9.188725 27 C 7.878884 3.763282 9.707791 1.399729 7.698457 28 C 9.957237 4.417221 12.178450 2.421144 10.001369 29 C 9.021491 4.947074 10.936435 2.420535 8.646739 30 C 9.999522 5.212818 12.114634 2.794989 9.757195 31 C 11.228853 6.624940 13.385374 4.230869 10.833842 32 H 4.830905 4.224761 4.834287 5.692923 5.969446 33 H 3.244511 3.825836 6.113912 4.578401 3.881780 34 H 2.647957 4.482025 5.158033 5.913722 4.134850 35 H 6.334692 4.872579 5.753831 4.900578 6.506167 36 H 6.022771 5.793864 4.352250 6.403379 6.492631 37 H 6.910357 4.664223 5.962948 5.391184 7.550669 38 H 3.711067 5.643505 5.102301 5.563316 3.195960 39 H 4.619190 7.250466 3.371472 7.377846 4.220321 40 H 4.692912 8.503466 2.160548 9.962314 5.997878 41 H 5.606959 9.411277 2.142773 9.805365 5.342034 42 H 1.080417 6.904662 4.870582 8.178553 3.147410 43 H 7.598917 1.079762 9.802718 2.944438 8.502107 44 H 3.131663 8.541807 5.902457 8.587399 1.080221 45 H 9.148725 2.750417 11.338875 2.161119 9.630522 46 H 7.193527 4.020115 8.789918 2.144556 6.896717 47 H 10.856464 5.083088 13.175906 3.404637 10.961722 48 H 9.290801 5.885386 11.076361 3.404059 8.677840 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807960 6.138671 8.075137 7.516937 8.387212 33 H 5.718887 4.781751 6.787740 6.016487 6.916993 34 H 6.978601 6.316764 8.182747 7.624259 8.468849 35 H 6.199246 4.730636 7.145891 5.910358 7.024095 36 H 7.666259 6.397411 8.729708 7.633897 8.718028 37 H 6.498518 5.637188 7.608769 6.883606 7.779296 38 H 6.920268 5.145052 7.755580 6.216088 7.451809 39 H 8.770517 6.954157 9.648406 8.025150 9.319312 40 H 11.140765 10.190219 12.368415 11.516044 12.542567 41 H 11.187055 9.438274 12.113406 10.512160 11.808683 42 H 9.231437 8.412838 10.340176 9.614070 10.515606 43 H 2.935189 4.300487 4.264966 5.302330 5.289537 44 H 9.786365 8.143475 10.491196 8.971917 10.120373 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229805 3.324484 0.000000 34 H 9.832318 2.600311 1.779572 0.000000 35 H 8.272747 3.058828 4.255720 4.717506 0.000000 36 H 10.003913 2.497818 4.736513 4.539450 1.776682 37 H 9.097582 2.479705 4.891964 4.857301 1.774825 38 H 8.616318 4.034446 2.553445 3.474544 3.463093 39 H 10.468845 4.281082 4.507416 4.623637 3.497841 40 H 13.900838 4.514716 6.141011 4.682634 6.493122 41 H 12.953325 5.773592 6.576039 6.170918 5.545556 42 H 11.793809 4.750611 3.640971 2.545054 6.731800 43 H 6.630681 5.161704 4.657634 5.256103 5.930997 44 H 11.101095 6.907145 4.770757 5.186335 7.115284 45 H 4.585070 6.837375 5.980135 7.034218 6.637984 46 H 4.601958 5.569604 4.236647 5.782550 3.917338 47 H 2.672987 8.953391 7.704757 9.042244 8.149806 48 H 2.675109 8.045870 6.467108 8.129080 6.150862 36 37 38 39 40 36 H 0.000000 37 H 1.773315 0.000000 38 H 3.967249 4.805642 0.000000 39 H 3.106232 4.656199 2.418274 0.000000 40 H 5.015868 6.213972 6.027255 4.947687 0.000000 41 H 4.496415 6.265196 4.757431 2.498573 4.295687 42 H 6.249188 7.040890 4.525798 5.268854 4.283320 43 H 6.834165 5.632791 6.630859 8.308561 9.340956 44 H 7.179362 8.307598 3.721486 4.599610 6.795818 45 H 7.954357 6.669014 7.476440 9.284417 11.194592 46 H 5.593515 5.068683 4.187170 5.924873 9.419220 47 H 9.702690 8.500474 8.802329 10.710308 13.280702 48 H 7.897240 7.324877 6.270229 7.989285 11.843344 41 42 43 44 45 41 H 0.000000 42 H 6.057129 0.000000 43 H 10.454122 7.573259 0.000000 44 H 5.576969 4.162659 9.346175 0.000000 45 H 11.632316 9.326078 2.300779 10.309541 0.000000 46 H 8.412641 7.795655 4.762615 7.313135 4.292192 47 H 13.167647 11.193236 4.724825 11.460971 2.458077 48 H 10.446744 9.977246 6.318519 8.879880 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832806 0.0629475 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0772370766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0350535453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3609 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000038 -0.000001289 -0.000000626 2 9 0.000000020 -0.000001002 -0.000000414 3 9 0.000000016 0.000000712 -0.000000368 4 8 -0.000000166 0.000000677 0.000000127 5 7 0.000000528 -0.000000518 0.000001118 6 7 0.000000360 -0.000000096 -0.000000679 7 7 -0.000000534 -0.000000014 0.000001494 8 7 -0.000000336 -0.000000278 0.000001630 9 7 0.000000189 0.000001017 0.000000412 10 6 0.000000178 0.000000001 -0.000000061 11 6 -0.000000060 -0.000000347 -0.000000774 12 6 -0.000000125 -0.000000518 0.000000581 13 6 0.000000062 0.000000273 -0.000000173 14 6 -0.000000027 0.000000484 -0.000001330 15 6 0.000000044 -0.000000541 -0.000000815 16 6 0.000000049 -0.000000290 -0.000000187 17 6 -0.000000190 0.000000954 -0.000000234 18 6 -0.000000040 -0.000000458 -0.000000471 19 6 -0.000000079 -0.000000157 -0.000000415 20 6 0.000000145 0.000001193 -0.000000094 21 6 0.000000100 -0.000000686 0.000001584 22 6 0.000000145 -0.000001495 -0.000000889 23 6 -0.000000056 0.000000611 -0.000000366 24 6 -0.000000194 -0.000000205 -0.000000343 25 6 0.000000343 0.000000586 0.000002351 26 6 -0.000000146 -0.000000818 -0.000000319 27 6 -0.000000065 0.000000366 0.000000123 28 6 0.000000228 -0.000000327 -0.000000148 29 6 -0.000000149 0.000000771 0.000000151 30 6 0.000000118 0.000000359 0.000000100 31 6 -0.000000330 0.000000512 0.000000474 32 1 -0.000000055 -0.000000559 -0.000001065 33 1 -0.000000039 -0.000000569 0.000000617 34 1 0.000000075 -0.000001180 0.000000427 35 1 0.000000018 0.000000938 -0.000001158 36 1 -0.000000007 0.000000745 -0.000001380 37 1 -0.000000005 0.000000327 -0.000001840 38 1 0.000000075 0.000000760 0.000000729 39 1 -0.000000059 0.000001288 0.000000112 40 1 -0.000000005 -0.000000570 -0.000000492 41 1 -0.000000024 0.000001664 -0.000000013 42 1 0.000000012 -0.000001280 0.000001366 43 1 0.000000004 -0.000001783 -0.000000754 44 1 -0.000000043 0.000000604 0.000002500 45 1 0.000000027 -0.000001220 -0.000000757 46 1 0.000000047 0.000000733 0.000000106 47 1 0.000000022 -0.000000683 -0.000000283 48 1 -0.000000034 0.000001309 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002500 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000083 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= 4.55D-12 DEPred=-3.85D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00263 0.00368 0.00387 0.00496 0.00566 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01697 Eigenvalues --- 0.01787 0.01845 0.01974 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02253 0.02277 Eigenvalues --- 0.02285 0.02294 0.02367 0.02436 0.02497 Eigenvalues --- 0.02527 0.03047 0.03458 0.03910 0.04815 Eigenvalues --- 0.05046 0.05158 0.05430 0.05604 0.05686 Eigenvalues --- 0.05775 0.06224 0.06496 0.06994 0.08036 Eigenvalues --- 0.08286 0.08463 0.09250 0.09997 0.12379 Eigenvalues --- 0.13507 0.14304 0.15277 0.15685 0.15735 Eigenvalues --- 0.15915 0.15975 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16045 0.16135 0.16560 0.16937 Eigenvalues --- 0.17666 0.19279 0.20992 0.21739 0.21925 Eigenvalues --- 0.22499 0.22802 0.22901 0.23616 0.23821 Eigenvalues --- 0.24243 0.24297 0.24553 0.24887 0.25299 Eigenvalues --- 0.25672 0.25908 0.26529 0.27040 0.27241 Eigenvalues --- 0.28363 0.29257 0.29898 0.31401 0.31461 Eigenvalues --- 0.32490 0.33154 0.34011 0.34099 0.34434 Eigenvalues --- 0.34574 0.34650 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35777 0.35963 0.36147 0.36364 0.36786 Eigenvalues --- 0.37642 0.39008 0.41808 0.42569 0.42917 Eigenvalues --- 0.43040 0.44019 0.44291 0.45992 0.46320 Eigenvalues --- 0.46816 0.47201 0.47552 0.47860 0.48606 Eigenvalues --- 0.48955 0.49592 0.49832 0.51142 0.51693 Eigenvalues --- 0.53198 0.53596 0.55245 0.56350 0.61206 Eigenvalues --- 0.63876 0.68613 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.14576685D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62614955D-03 Quartic linear search produced a step of -0.54391. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 -0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 -0.00000 0.00000 0.00000 1.87699 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93026 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 0.00000 1.92276 A15 1.94292 -0.00000 -0.00000 0.00000 -0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 -0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A25 1.94773 0.00000 0.00000 -0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 2.10511 0.00000 -0.00000 -0.00000 -0.00000 2.10510 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 0.00000 -0.00000 0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 0.00000 0.00000 0.00000 1.98577 A37 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A38 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A39 2.08224 0.00000 -0.00000 0.00000 0.00000 2.08224 A40 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 A41 2.15912 -0.00000 -0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 -0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 -0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07105 -0.00000 0.00000 -0.00000 0.00000 2.07105 A47 2.20905 -0.00000 -0.00000 0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 -0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 -0.00000 0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 -0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 0.00000 0.00000 0.00000 0.00000 2.07777 A66 2.00485 -0.00000 -0.00000 0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 0.00000 -0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 0.00000 -0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A78 2.09085 -0.00000 -0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042 A80 2.09191 0.00000 -0.00000 -0.00000 -0.00000 2.09191 A81 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 -0.00000 -0.00000 0.00000 0.00000 -2.82730 D6 -0.74198 0.00000 -0.00000 0.00000 0.00000 -0.74197 D7 1.37385 0.00000 0.00000 0.00000 0.00000 1.37385 D8 3.03542 0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 -0.00000 0.00000 -1.03352 D11 1.04952 0.00000 0.00000 -0.00000 0.00000 1.04953 D12 3.11567 0.00000 0.00000 -0.00000 0.00000 3.11568 D13 1.96259 0.00000 0.00000 -0.00000 0.00000 1.96259 D14 -2.23755 -0.00000 0.00000 -0.00000 0.00000 -2.23755 D15 -0.17140 -0.00000 0.00000 -0.00000 0.00000 -0.17140 D16 -0.01814 0.00000 -0.00000 0.00000 0.00000 -0.01814 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.02636 0.00000 -0.00000 0.00000 -0.00000 -3.02637 D19 0.11947 -0.00000 -0.00000 -0.00000 -0.00000 0.11947 D20 -0.00572 0.00000 0.00000 -0.00000 0.00000 -0.00572 D21 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D22 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D26 0.01559 -0.00000 -0.00000 -0.00000 -0.00000 0.01559 D27 -3.13047 -0.00000 -0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D29 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D30 -0.90221 0.00000 0.00001 0.00000 0.00001 -0.90220 D31 1.26399 0.00000 0.00001 0.00000 0.00001 1.26400 D32 -2.97266 0.00000 0.00001 0.00000 0.00001 -2.97266 D33 -2.97261 0.00000 0.00000 0.00000 0.00001 -2.97260 D34 -0.80640 0.00000 0.00000 0.00000 0.00001 -0.80640 D35 1.24013 0.00000 0.00000 0.00000 0.00001 1.24014 D36 1.19358 0.00000 0.00000 0.00000 0.00001 1.19358 D37 -2.92341 0.00000 0.00000 0.00000 0.00001 -2.92340 D38 -0.87688 0.00000 0.00000 0.00000 0.00001 -0.87687 D39 1.23723 -0.00000 -0.00000 -0.00000 -0.00000 1.23723 D40 -0.84653 0.00000 0.00000 -0.00000 -0.00000 -0.84653 D41 -2.95256 0.00000 0.00000 -0.00000 -0.00000 -2.95256 D42 -2.99179 -0.00000 0.00000 -0.00000 -0.00000 -2.99179 D43 1.20763 0.00000 0.00000 -0.00000 0.00000 1.20763 D44 -0.89840 0.00000 0.00000 -0.00000 0.00000 -0.89840 D45 -0.88317 -0.00000 0.00000 -0.00000 -0.00000 -0.88317 D46 -2.96694 0.00000 0.00000 -0.00000 -0.00000 -2.96694 D47 1.21022 0.00000 0.00000 -0.00000 0.00000 1.21022 D48 -3.05757 0.00000 0.00000 -0.00000 0.00000 -3.05756 D49 0.08103 0.00000 0.00000 -0.00000 0.00000 0.08103 D50 1.16396 0.00000 0.00000 -0.00000 0.00000 1.16396 D51 -1.98063 0.00000 0.00000 -0.00000 0.00000 -1.98063 D52 -0.95432 -0.00000 0.00000 -0.00000 0.00000 -0.95432 D53 2.18428 0.00000 0.00000 -0.00000 0.00000 2.18428 D54 1.11753 0.00000 0.00000 0.00000 0.00000 1.11753 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07386 0.00000 0.00000 0.00000 0.00000 -3.07386 D57 -1.06752 -0.00000 -0.00000 0.00000 0.00000 -1.06752 D58 3.11445 -0.00000 0.00000 0.00000 0.00000 3.11445 D59 1.02427 -0.00000 0.00000 0.00000 0.00000 1.02427 D60 -3.12309 -0.00000 0.00000 0.00000 0.00000 -3.12309 D61 1.05889 -0.00000 0.00000 0.00000 0.00000 1.05889 D62 -1.03129 -0.00000 0.00000 0.00000 0.00000 -1.03129 D63 1.92796 0.00000 0.00002 0.00000 0.00002 1.92798 D64 -1.21768 0.00000 0.00002 0.00000 0.00002 -1.21766 D65 -2.17884 0.00000 0.00002 0.00000 0.00002 -2.17882 D66 0.95871 0.00000 0.00002 0.00000 0.00002 0.95873 D67 -0.10690 0.00000 0.00002 0.00000 0.00002 -0.10688 D68 3.03065 0.00000 0.00002 0.00000 0.00002 3.03066 D69 -0.00107 0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D70 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D71 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00482 D73 -3.13606 -0.00000 -0.00000 0.00000 0.00000 -3.13606 D74 0.01367 0.00000 -0.00000 0.00000 0.00000 0.01367 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D77 3.13821 0.00000 0.00000 -0.00000 0.00000 3.13821 D78 -0.00156 0.00000 0.00000 -0.00000 0.00000 -0.00156 D79 0.00311 0.00000 0.00000 -0.00000 0.00000 0.00311 D80 -3.13666 0.00000 0.00000 -0.00000 0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 -0.00000 0.00000 0.00000 0.00000 -3.12280 D87 3.13062 -0.00000 -0.00000 -0.00000 -0.00001 3.13062 D88 0.00357 0.00000 -0.00000 -0.00000 -0.00000 0.00357 D89 -2.93456 0.00000 0.00003 0.00000 0.00003 -2.93453 D90 0.20892 0.00000 0.00003 0.00000 0.00003 0.20895 D91 0.22279 0.00000 0.00003 0.00000 0.00003 0.22282 D92 -2.91692 0.00000 0.00003 0.00000 0.00003 -2.91689 D93 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D94 0.00085 -0.00000 -0.00000 0.00000 0.00000 0.00085 D95 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 -0.00000 -0.00000 0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D102 0.02637 0.00000 0.00000 0.00000 0.00000 0.02638 D103 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11710 D105 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13142 D106 -0.00902 -0.00000 -0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 -0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 -0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 0.00000 -0.00000 -0.00000 -0.00000 3.12248 D112 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 -0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13268 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 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 0.000034 0.000004 NO Predicted change in Energy=-3.391037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719699 2.594770 2 9 0 -3.548508 -0.954848 1.778524 3 9 0 -6.994529 -0.945076 -1.383007 4 8 0 -0.814690 0.222593 -1.278020 5 7 0 -2.097955 2.014387 0.698584 6 7 0 1.549812 -1.063088 0.252817 7 7 0 -1.832684 2.723075 -0.422907 8 7 0 -3.638139 3.568443 0.633394 9 7 0 8.612152 1.019679 -1.665189 10 6 0 -1.509663 -0.228784 -0.144023 11 6 0 -0.881543 -1.592048 0.276930 12 6 0 -1.347339 0.810983 0.992399 13 6 0 -2.997372 -0.431837 -0.467394 14 6 0 -0.813228 -2.562901 -0.906236 15 6 0 0.483072 -1.423731 0.893568 16 6 0 -3.942580 -0.781208 0.494754 17 6 0 -3.470303 -0.266415 -1.769011 18 6 0 2.649743 -0.992353 1.080795 19 6 0 -5.287165 -0.959098 0.221175 20 6 0 -4.810814 -0.435678 -2.096710 21 6 0 -3.181663 2.524960 1.303410 22 6 0 2.404307 -1.311076 2.387671 23 6 0 -5.698474 -0.778910 -1.090283 24 6 0 3.943160 -0.575760 0.505415 25 6 0 -2.782857 3.642505 -0.414577 26 6 0 5.141584 -0.713973 1.215396 27 6 0 3.975163 -0.026239 -0.781536 28 6 0 6.343823 -0.303493 0.662322 29 6 0 5.172801 0.385631 -1.344638 30 6 0 6.363287 0.250377 -0.622610 31 6 0 7.607156 0.675818 -1.200144 32 1 0 -1.539510 -2.010871 1.044095 33 1 0 -0.290329 1.069779 1.080949 34 1 0 -1.705027 0.422719 1.945138 35 1 0 -0.146067 -2.170484 -1.674225 36 1 0 -1.805647 -2.709203 -1.339306 37 1 0 -0.434468 -3.531940 -0.572743 38 1 0 -0.993022 1.173787 -1.371699 39 1 0 -2.753560 -0.004777 -2.537702 40 1 0 -5.985371 -1.226428 1.003848 41 1 0 -5.166827 -0.304932 -3.111216 42 1 0 -3.589801 2.111635 2.214391 43 1 0 3.087509 -1.316027 3.223792 44 1 0 -2.853481 4.391701 -1.189558 45 1 0 5.144379 -1.157906 2.205008 46 1 0 3.046699 0.073331 -1.331474 47 1 0 7.268799 -0.414901 1.216611 48 1 0 5.191309 0.813100 -2.340776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441145 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606253 4.266449 6.290062 0.000000 5 N 5.064256 3.476597 6.088339 2.960449 0.000000 6 N 2.560556 5.322815 8.700322 3.096338 4.793305 7 N 5.959201 4.617085 6.404824 2.831950 1.352905 8 N 7.145800 4.666853 5.975205 4.777037 2.188951 9 N 9.352721 12.792168 15.732399 9.468400 11.012869 10 C 3.850642 2.894865 5.668501 1.404521 2.467365 11 C 2.837048 3.126261 6.367304 2.390661 3.829337 12 C 3.656297 2.929385 6.373151 2.405145 1.448424 13 C 5.007412 2.370958 4.132677 2.418573 2.855252 14 C 3.925560 4.156384 6.407273 2.810196 5.017722 15 C 1.747182 4.154111 7.831119 3.018338 4.303531 16 C 5.225520 1.354072 3.587092 3.732832 3.355523 17 C 6.241875 3.614563 3.609674 2.744536 3.629658 18 C 2.536185 6.237510 9.954121 4.363759 5.632690 19 C 6.530949 2.334156 2.342795 4.862819 4.386410 20 C 7.387512 4.108576 2.353183 4.131898 4.601749 21 C 5.927770 3.531200 5.813427 4.191329 1.341984 22 C 1.717087 5.994495 10.133612 5.113842 5.846545 23 C 7.486023 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608521 11.105654 5.143456 6.575808 25 C 7.091309 5.150881 6.302534 4.039185 2.087819 26 C 4.712210 8.711649 12.413313 6.524683 7.753836 27 C 4.967134 8.001365 11.024526 4.821940 6.575536 28 C 6.085796 9.976391 13.509502 7.435457 8.754285 29 C 6.286279 9.360142 12.239942 5.990081 7.726028 30 C 6.763712 10.269454 13.432742 7.207891 8.743564 31 C 8.195602 11.661062 14.692513 8.434393 9.979285 32 H 2.780063 2.385507 6.064980 3.302415 4.078473 33 H 3.339761 3.898904 7.421389 2.560745 2.075090 34 H 3.322120 2.307352 6.397362 3.349850 2.059537 35 H 4.385145 4.997585 6.963323 2.516118 5.191650 36 H 4.794230 3.979471 5.480743 3.095348 5.152741 37 H 3.836540 4.676227 7.098084 3.839076 5.928339 38 H 5.209738 4.580993 6.364573 0.972290 2.492701 39 H 6.446268 4.490478 4.494808 2.323298 3.870451 40 H 6.937743 2.571416 2.606653 5.834597 5.070312 41 H 8.340401 5.191427 2.595570 4.751840 5.414036 42 H 5.801119 3.097580 5.820389 4.844239 2.129021 43 H 2.454607 6.801173 11.090883 6.153114 6.660133 44 H 8.040617 6.154524 6.757728 4.641763 3.128502 45 H 4.447791 8.705710 12.659866 7.039017 8.048860 46 H 4.889546 7.363830 10.092872 3.864643 5.861425 47 H 6.789965 10.845341 14.507985 8.483654 9.690505 48 H 7.106668 9.822356 12.349217 6.127820 7.988378 6 7 8 9 10 6 N 0.000000 7 N 5.121808 0.000000 8 N 6.964966 2.256122 0.000000 9 N 7.608765 10.655488 12.722001 0.000000 10 C 3.195925 2.982548 4.421959 10.311341 0.000000 11 C 2.488347 4.473782 5.861446 10.036095 1.558918 12 C 3.528826 2.427909 3.602809 10.310082 1.548845 13 C 4.646942 3.363324 4.198161 11.761066 1.535929 14 C 3.029324 5.405038 6.924158 10.111809 2.552272 15 C 1.295592 4.928675 6.478725 8.865632 2.544698 16 C 5.504940 4.192107 4.362495 12.865840 2.575323 17 C 5.470286 3.664812 4.528339 12.151154 2.546784 18 C 1.378549 6.013124 7.780648 6.865787 4.402712 19 C 6.837842 5.089861 4.836098 14.165626 3.864744 20 C 6.809661 4.652805 4.986142 13.508527 3.841014 21 C 6.030314 2.199810 1.321419 12.254490 3.531820 22 C 2.312847 6.490441 7.962309 7.771450 4.785394 23 C 7.377149 5.258671 5.110334 14.434661 4.329455 24 C 2.455485 6.715985 8.641000 5.390403 5.502312 25 C 6.431178 1.322215 1.354708 11.759655 4.084251 26 C 3.734871 7.945927 9.785773 4.831993 6.806065 27 C 2.833243 6.435715 8.537337 4.834920 5.525465 28 C 4.871060 8.785961 10.706648 3.509047 7.895127 29 C 4.216242 7.442449 9.574736 3.511966 6.817207 30 C 5.065679 8.563181 10.612052 2.595417 7.902025 31 C 6.467326 9.690508 11.755246 1.159536 9.222261 32 H 3.326909 4.964705 5.975087 10.935296 2.142043 33 H 2.936162 2.715479 4.201364 9.316543 2.161850 34 H 3.957973 3.303872 3.918312 10.946918 2.197092 35 H 2.795679 5.325166 7.103165 9.321138 2.823316 36 H 4.062470 5.509099 6.830696 11.069838 2.769258 37 H 3.273248 6.411137 7.882494 10.185873 3.500098 38 H 3.756151 2.001382 4.092849 9.610893 1.934247 39 H 5.236987 3.572331 4.858624 11.445095 2.706873 40 H 7.574279 5.905846 5.351404 15.008545 4.727035 41 H 7.550150 5.245221 5.600180 13.917825 4.710083 42 H 6.351556 3.227485 2.150390 12.850337 3.920032 43 H 3.354874 7.336283 8.706466 7.738174 5.801574 44 H 7.157106 2.100975 2.148626 11.960665 4.924213 45 H 4.091570 8.405197 10.096581 5.634337 7.117407 46 H 2.458067 5.626279 7.795099 5.655193 4.718236 47 H 5.835740 9.765854 11.626198 3.488178 8.885233 48 H 4.848433 7.527463 9.715799 3.493030 7.128414 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863942 4.489798 17 C 3.555960 3.645977 1.394717 3.616390 4.904884 18 C 3.670941 4.385943 5.882259 4.290347 2.217115 19 C 4.451207 4.387506 2.448527 4.884604 5.827833 20 C 4.733976 4.805457 2.437880 4.682201 6.159809 21 C 4.826382 2.529662 3.451428 6.031446 5.402816 22 C 3.915480 4.530428 6.172731 4.771732 2.436427 23 C 5.072799 5.079143 2.793636 5.204049 6.524031 24 C 4.935869 5.490864 7.009854 5.344596 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168005 26 C 6.158717 6.669434 8.315888 6.586322 4.723247 27 C 5.211497 5.672461 6.991383 5.420230 4.117481 28 C 7.349478 7.778495 9.410136 7.667378 5.971332 29 C 6.572350 6.939373 8.257696 6.687195 5.502446 30 C 7.529361 7.897866 9.386770 7.713452 6.299076 31 C 8.909713 9.220006 10.687369 9.026547 7.716496 32 H 1.094018 2.828863 2.627416 2.153140 2.111452 33 H 2.842763 1.091827 3.461257 4.173571 2.617414 34 H 2.742322 1.089220 2.867182 4.223691 3.050075 35 H 2.163913 4.176492 3.550954 1.090368 2.747184 36 H 2.171227 4.247188 2.714192 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722722 3.769856 3.749319 39 H 3.734439 3.886455 2.127910 3.601468 4.925732 40 H 5.168282 5.065818 3.424042 5.673239 6.472391 41 H 5.612474 5.716066 3.422344 5.377192 7.015082 42 H 4.980530 2.865937 3.743286 6.268888 5.552628 43 H 4.951116 5.401033 7.171640 5.816147 3.496374 44 H 6.468723 4.455439 4.879421 7.253233 7.020773 45 H 6.341742 6.891251 8.599826 6.866362 4.849568 46 H 4.559773 5.025145 6.126387 4.693568 3.710012 47 H 8.288351 8.705797 10.403386 8.627836 6.867910 48 H 7.036807 7.339208 8.491992 7.036317 6.134484 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621687 6.789943 0.000000 19 C 1.383619 2.782380 7.983393 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487644 4.161112 6.813687 4.212248 4.793780 22 C 6.644312 7.271889 1.367388 7.998522 8.540139 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888422 7.760678 1.475648 9.242653 9.133604 25 C 4.662732 4.193654 7.295970 5.277357 4.855281 26 C 9.112951 9.125327 2.510954 10.478902 10.492746 27 C 8.055405 7.514503 2.481610 9.363033 8.893296 28 C 10.298853 10.110877 3.780989 11.657801 11.491548 29 C 9.372035 8.678047 3.761301 10.661659 10.045533 30 C 10.417465 9.913668 4.270407 11.743417 11.291775 31 C 11.764013 11.132004 5.706262 13.075038 12.499810 32 H 2.754740 3.832056 4.311445 3.978485 4.800763 33 H 4.136268 4.474362 3.591157 5.461128 5.727015 34 H 2.925696 4.169653 4.659778 4.208703 5.169071 35 H 4.587818 3.832102 4.098131 5.611675 4.994789 36 H 3.412832 2.987129 5.353033 4.197492 3.843645 37 H 4.583986 4.616384 4.323893 5.549639 5.573304 38 H 4.000692 2.892915 4.896593 5.052337 4.206133 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638628 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383806 4.640786 7.060572 4.035265 5.154151 43 H 7.560147 8.308710 2.211072 8.903835 9.563799 44 H 5.548155 4.734372 8.026706 6.045167 5.287501 45 H 9.254171 9.528920 2.741254 10.620368 10.868866 46 H 7.274294 6.540503 2.666889 8.539902 7.911080 47 H 11.240564 11.147390 4.656993 12.607113 12.525797 48 H 9.695874 8.747330 4.628862 10.931729 10.082732 21 22 23 24 25 21 C 0.000000 22 C 6.862497 0.000000 23 C 4.793710 8.833710 0.000000 24 C 7.811169 2.540009 9.774897 0.000000 25 C 2.087925 7.700470 5.339130 7.992462 0.000000 26 C 8.931679 3.037013 11.082745 1.399785 9.188715 27 C 7.878818 3.763279 9.707785 1.399729 7.698388 28 C 9.957210 4.417221 12.178447 2.421144 10.001346 29 C 9.021417 4.947070 10.936428 2.420534 8.646661 30 C 9.999468 5.212816 12.114629 2.794989 9.757140 31 C 11.228790 6.624938 13.385369 4.230869 10.833778 32 H 4.830908 4.224761 4.834282 5.692924 5.969447 33 H 3.244511 3.825842 6.113912 4.578370 3.881780 34 H 2.647959 4.482021 5.158033 5.913694 4.134851 35 H 6.334694 4.872576 5.753841 4.900586 6.506168 36 H 6.022776 5.793862 4.352257 6.403386 6.492632 37 H 6.910359 4.664219 5.962951 5.391201 7.550670 38 H 3.711067 5.643514 5.102303 5.563305 3.195960 39 H 4.619197 7.250470 3.371472 7.377848 4.220331 40 H 4.692912 8.503460 2.160548 9.962305 5.997877 41 H 5.606967 9.411279 2.142773 9.805367 5.342044 42 H 1.080417 6.904659 4.870587 8.178519 3.147410 43 H 7.598918 1.079762 9.802715 2.944436 8.502115 44 H 3.131663 8.541814 5.902461 8.587371 1.080221 45 H 9.148735 2.750421 11.338872 2.161119 9.630537 46 H 7.193441 4.020111 8.789911 2.144556 6.896625 47 H 10.856449 5.083089 13.175904 3.404637 10.961712 48 H 9.290706 5.885382 11.076353 3.404059 8.677737 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409338 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455845 1.435881 32 H 6.807959 6.138673 8.075137 7.516940 8.387213 33 H 5.718875 4.781687 6.787718 6.016421 6.916947 34 H 6.978587 6.316713 8.182725 7.624206 8.468809 35 H 6.199241 4.730667 7.145893 5.910390 7.024112 36 H 7.666255 6.397435 8.729710 7.633922 8.718042 37 H 6.498518 5.637232 7.608777 6.883651 7.779325 38 H 6.920267 5.145019 7.755572 6.216052 7.451786 39 H 8.770519 6.954157 9.648408 8.025149 9.319313 40 H 11.140758 10.190205 12.368406 11.516029 12.542554 41 H 11.187056 9.438277 12.113409 10.512164 11.808686 42 H 9.231421 8.412773 10.340147 9.613998 10.515551 43 H 2.935192 4.300480 4.264966 5.302323 5.289532 44 H 9.786357 8.143406 10.491174 8.971837 10.120318 45 H 1.084627 3.401055 2.132737 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229755 3.324487 0.000000 34 H 9.832274 2.600315 1.779572 0.000000 35 H 8.272766 3.058828 4.255714 4.717504 0.000000 36 H 10.003930 2.497819 4.736511 4.539453 1.776682 37 H 9.097614 2.479704 4.891962 4.857301 1.774825 38 H 8.616291 4.034446 2.553444 3.474544 3.463091 39 H 10.468845 4.281075 4.507418 4.623638 3.497842 40 H 13.900824 4.514715 6.141010 4.682633 6.493134 41 H 12.953329 5.773584 6.576041 6.170920 5.545562 42 H 11.793747 4.750615 3.640970 2.545055 6.731804 43 H 6.630676 5.161704 4.657643 5.256100 5.930993 44 H 11.101029 6.907146 4.770756 5.186336 7.115284 45 H 4.585070 6.837370 5.980145 7.034221 6.637965 46 H 4.601957 5.569608 4.236561 5.782487 3.917388 47 H 2.672986 8.953390 7.704746 9.042230 8.149800 48 H 2.675109 8.045874 6.467028 8.129016 6.150906 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805641 0.000000 39 H 3.106222 4.656193 2.418278 0.000000 40 H 5.015883 6.213980 6.027254 4.947688 0.000000 41 H 4.496412 6.265194 4.757434 2.498573 4.295687 42 H 6.249196 7.040893 4.525799 5.268860 4.283321 43 H 6.834163 5.632785 6.630870 8.308566 9.340948 44 H 7.179361 8.307598 3.721486 4.599619 6.795818 45 H 7.954341 6.668993 7.476450 9.284419 11.194588 46 H 5.593552 5.068745 4.187119 5.924870 9.419203 47 H 9.702686 8.500474 8.802328 10.710311 13.280695 48 H 7.897276 7.324936 6.270180 7.989283 11.843325 41 42 43 44 45 41 H 0.000000 42 H 6.057136 0.000000 43 H 10.454124 7.573256 0.000000 44 H 5.576979 4.162660 9.346185 0.000000 45 H 11.632315 9.326085 2.300791 10.309557 0.000000 46 H 8.412644 7.795574 4.762607 7.313043 4.292191 47 H 13.167649 11.193219 4.724827 11.460962 2.458078 48 H 10.446749 9.977155 6.318511 8.879772 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832801 0.0629478 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0779943080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0358107706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-30239.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 0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3445 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2517 2060. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000071 -0.000001373 -0.000000686 2 9 0.000000033 -0.000000995 -0.000000403 3 9 0.000000018 0.000000727 -0.000000369 4 8 -0.000000043 0.000000631 0.000000193 5 7 0.000000017 -0.000000429 0.000001351 6 7 0.000000048 -0.000000262 -0.000000477 7 7 -0.000000025 0.000000180 0.000001397 8 7 -0.000000022 -0.000000532 0.000002049 9 7 -0.000000050 0.000000876 0.000000523 10 6 0.000000076 0.000000062 -0.000000077 11 6 -0.000000040 -0.000000250 -0.000000816 12 6 0.000000013 -0.000000637 0.000000537 13 6 0.000000042 0.000000247 -0.000000115 14 6 0.000000004 0.000000515 -0.000001357 15 6 0.000000300 -0.000000393 -0.000000928 16 6 -0.000000039 -0.000000305 -0.000000297 17 6 -0.000000090 0.000000971 -0.000000129 18 6 -0.000000209 -0.000000497 -0.000000783 19 6 -0.000000019 -0.000000156 -0.000000437 20 6 -0.000000003 0.000001146 -0.000000105 21 6 -0.000000070 -0.000000582 0.000001473 22 6 0.000000110 -0.000001377 -0.000000659 23 6 -0.000000032 0.000000574 -0.000000287 24 6 0.000000005 -0.000000256 -0.000000268 25 6 0.000000005 0.000000385 0.000002172 26 6 -0.000000080 -0.000000663 -0.000000344 27 6 -0.000000086 0.000000325 0.000000036 28 6 0.000000026 -0.000000400 0.000000053 29 6 -0.000000197 0.000000694 0.000000070 30 6 -0.000000104 0.000000308 0.000000127 31 6 0.000000292 0.000000774 0.000000187 32 1 -0.000000027 -0.000000597 -0.000001014 33 1 0.000000018 -0.000000582 0.000000636 34 1 0.000000038 -0.000001096 0.000000333 35 1 -0.000000021 0.000000904 -0.000001115 36 1 -0.000000014 0.000000726 -0.000001398 37 1 -0.000000006 0.000000311 -0.000001859 38 1 0.000000003 0.000000758 0.000000717 39 1 -0.000000030 0.000001373 0.000000090 40 1 0.000000026 -0.000000584 -0.000000537 41 1 -0.000000034 0.000001691 -0.000000042 42 1 0.000000072 -0.000001219 0.000001193 43 1 0.000000054 -0.000001772 -0.000000668 44 1 -0.000000014 0.000000632 0.000002479 45 1 0.000000028 -0.000001130 -0.000000652 46 1 0.000000029 0.000000658 0.000000056 47 1 0.000000066 -0.000000600 -0.000000227 48 1 0.000000001 0.000001220 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002479 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000103 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= -1.00D-11 DEPred=-3.39D-11 R= 2.95D-01 Trust test= 2.95D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00263 0.00368 0.00387 0.00496 0.00566 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01697 Eigenvalues --- 0.01787 0.01845 0.01974 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02253 0.02277 Eigenvalues --- 0.02285 0.02294 0.02367 0.02436 0.02497 Eigenvalues --- 0.02527 0.03047 0.03458 0.03910 0.04815 Eigenvalues --- 0.05046 0.05158 0.05430 0.05604 0.05686 Eigenvalues --- 0.05775 0.06224 0.06496 0.06994 0.08036 Eigenvalues --- 0.08286 0.08463 0.09250 0.09997 0.12379 Eigenvalues --- 0.13507 0.14304 0.15277 0.15685 0.15735 Eigenvalues --- 0.15915 0.15975 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16045 0.16135 0.16560 0.16937 Eigenvalues --- 0.17666 0.19279 0.20992 0.21739 0.21925 Eigenvalues --- 0.22499 0.22802 0.22901 0.23616 0.23821 Eigenvalues --- 0.24243 0.24297 0.24553 0.24887 0.25299 Eigenvalues --- 0.25672 0.25908 0.26529 0.27040 0.27241 Eigenvalues --- 0.28363 0.29257 0.29898 0.31401 0.31461 Eigenvalues --- 0.32490 0.33154 0.34011 0.34099 0.34434 Eigenvalues --- 0.34574 0.34650 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35777 0.35963 0.36147 0.36364 0.36786 Eigenvalues --- 0.37642 0.39008 0.41808 0.42569 0.42917 Eigenvalues --- 0.43040 0.44019 0.44291 0.45992 0.46320 Eigenvalues --- 0.46816 0.47201 0.47552 0.47860 0.48606 Eigenvalues --- 0.48955 0.49592 0.49832 0.51142 0.51693 Eigenvalues --- 0.53198 0.53596 0.55245 0.56350 0.61206 Eigenvalues --- 0.63876 0.68613 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.57396423D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37204 0.62796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 0.00000 -0.00000 0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 -0.00000 -0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 -0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 0.00000 -0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 -0.00000 0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 -0.00000 -0.00000 0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 0.00000 2.56003 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.94593 -0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 -0.00000 0.00000 -0.00000 2.92689 R18 2.90248 0.00000 -0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 -0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 -0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R35 2.04539 -0.00000 -0.00000 0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R40 2.64521 0.00000 0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R43 2.61832 0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 -0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 0.00000 1.90991 A5 2.26943 -0.00000 -0.00000 0.00000 -0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 0.00000 1.95432 A7 1.79069 -0.00000 -0.00000 0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 -0.00000 0.00000 1.78986 A9 1.87516 0.00000 -0.00000 0.00000 -0.00000 1.87516 A10 1.90159 0.00000 -0.00000 0.00000 -0.00000 1.90159 A11 1.93026 -0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92276 0.00000 -0.00000 0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 -0.00000 0.00000 1.85648 A18 1.92456 0.00000 -0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 -0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 -0.00000 0.00000 1.89782 A23 1.87907 -0.00000 -0.00000 0.00000 -0.00000 1.87907 A24 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 -0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 -0.00000 0.00000 -0.00000 2.14703 A28 2.10510 -0.00000 0.00000 -0.00000 0.00000 2.10510 A29 2.03105 -0.00000 -0.00000 0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 0.00000 0.00000 -0.00000 0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 0.00000 1.90156 A34 1.89872 0.00000 -0.00000 0.00000 -0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 0.00000 1.89346 A36 1.98577 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.301475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719679 2.594771 2 9 0 -3.548510 -0.954860 1.778519 3 9 0 -6.994525 -0.945084 -1.383020 4 8 0 -0.814690 0.222607 -1.278014 5 7 0 -2.097968 2.014386 0.698597 6 7 0 1.549816 -1.063085 0.252815 7 7 0 -1.832699 2.723081 -0.422891 8 7 0 -3.638158 3.568437 0.633414 9 7 0 8.612164 1.019644 -1.665200 10 6 0 -1.509665 -0.228778 -0.144020 11 6 0 -0.881540 -1.592041 0.276927 12 6 0 -1.347347 0.810985 0.992407 13 6 0 -2.997372 -0.431834 -0.467396 14 6 0 -0.813221 -2.562889 -0.906243 15 6 0 0.483075 -1.423722 0.893567 16 6 0 -3.942580 -0.781214 0.494748 17 6 0 -3.470301 -0.266407 -1.769013 18 6 0 2.649745 -0.992345 1.080794 19 6 0 -5.287164 -0.959108 0.221166 20 6 0 -4.810810 -0.435673 -2.096716 21 6 0 -3.181678 2.524953 1.303425 22 6 0 2.404307 -1.311059 2.387672 23 6 0 -5.698471 -0.778914 -1.090292 24 6 0 3.943164 -0.575761 0.505413 25 6 0 -2.782876 3.642507 -0.414556 26 6 0 5.141584 -0.713950 1.215405 27 6 0 3.975173 -0.026271 -0.781551 28 6 0 6.343825 -0.303479 0.662330 29 6 0 5.172813 0.385591 -1.344655 30 6 0 6.363296 0.250359 -0.622617 31 6 0 7.607167 0.675791 -1.200153 32 1 0 -1.539506 -2.010870 1.044090 33 1 0 -0.290338 1.069785 1.080960 34 1 0 -1.705034 0.422715 1.945143 35 1 0 -0.146061 -2.170466 -1.674230 36 1 0 -1.805640 -2.709193 -1.339314 37 1 0 -0.434458 -3.531928 -0.572754 38 1 0 -0.993027 1.173801 -1.371689 39 1 0 -2.753557 -0.004762 -2.537701 40 1 0 -5.985370 -1.226446 1.003836 41 1 0 -5.166822 -0.304922 -3.111222 42 1 0 -3.589813 2.111622 2.214405 43 1 0 3.087506 -1.316006 3.223794 44 1 0 -2.853503 4.391706 -1.189534 45 1 0 5.144375 -1.157856 2.205029 46 1 0 3.046712 0.073282 -1.331497 47 1 0 7.268798 -0.414868 1.216627 48 1 0 5.191326 0.813035 -2.340804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441142 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606245 4.266449 6.290062 0.000000 5 N 5.064242 3.476597 6.088338 2.960450 0.000000 6 N 2.560556 5.322820 8.700324 3.096342 4.793317 7 N 5.959189 4.617084 6.404821 2.831951 1.352905 8 N 7.145786 4.666853 5.975205 4.777039 2.188951 9 N 9.352722 12.792180 15.732404 9.468409 11.012901 10 C 3.850636 2.894865 5.668501 1.404521 2.467365 11 C 2.837049 3.126260 6.367304 2.390661 3.829337 12 C 3.656285 2.929386 6.373151 2.405144 1.448424 13 C 5.007408 2.370958 4.132677 2.418573 2.855252 14 C 3.925566 4.156381 6.407271 2.810196 5.017722 15 C 1.747183 4.154112 7.831119 3.018337 4.303532 16 C 5.225517 1.354072 3.587092 3.732832 3.355522 17 C 6.241872 3.614563 3.609674 2.744536 3.629657 18 C 2.536185 6.237515 9.954122 4.363759 5.632698 19 C 6.530947 2.334156 2.342795 4.862820 4.386409 20 C 7.387510 4.108576 2.353183 4.131898 4.601747 21 C 5.927756 3.531200 5.813428 4.191330 1.341984 22 C 1.717087 5.994495 10.133612 5.113837 5.846541 23 C 7.486021 3.589340 1.339051 4.988947 4.895536 24 C 3.984185 7.608527 11.105656 5.143460 6.575824 25 C 7.091296 5.150879 6.302531 4.039187 2.087819 26 C 4.712210 8.711652 12.413315 6.524683 7.753840 27 C 4.967135 8.001378 11.024530 4.821951 6.575574 28 C 6.085796 9.976396 13.509504 7.435459 8.754296 29 C 6.286280 9.360155 12.239946 5.990092 7.726068 30 C 6.763713 10.269464 13.432746 7.207899 8.743591 31 C 8.195603 11.661073 14.692517 8.434401 9.979315 32 H 2.780064 2.385506 6.064981 3.302415 4.078472 33 H 3.339747 3.898905 7.421389 2.560744 2.075090 34 H 3.322107 2.307353 6.397363 3.349850 2.059537 35 H 4.385150 4.997583 6.963319 2.516118 5.191651 36 H 4.794235 3.979467 5.480740 3.095350 5.152741 37 H 3.836551 4.676225 7.098082 3.839076 5.928339 38 H 5.209730 4.580993 6.364572 0.972290 2.492702 39 H 6.446264 4.490478 4.494808 2.323298 3.870450 40 H 6.937741 2.571416 2.606653 5.834597 5.070312 41 H 8.340399 5.191427 2.595570 4.751840 5.414035 42 H 5.801105 3.097582 5.820393 4.844241 2.129021 43 H 2.454607 6.801173 11.090882 6.153109 6.660126 44 H 8.040605 6.154522 6.757723 4.641764 3.128502 45 H 4.447791 8.705708 12.659867 7.039014 8.048850 46 H 4.889547 7.363846 10.092877 3.864659 5.861477 47 H 6.789964 10.845343 14.507987 8.483655 9.690508 48 H 7.106669 9.822373 12.349222 6.127835 7.988430 6 7 8 9 10 6 N 0.000000 7 N 5.121820 0.000000 8 N 6.964978 2.256122 0.000000 9 N 7.608765 10.655524 12.722042 0.000000 10 C 3.195930 2.982548 4.421959 10.311351 0.000000 11 C 2.488347 4.473782 5.861447 10.036094 1.558918 12 C 3.528837 2.427910 3.602809 10.310105 1.548845 13 C 4.646945 3.363322 4.198161 11.761074 1.535929 14 C 3.029318 5.405038 6.924158 10.111798 2.552272 15 C 1.295592 4.928676 6.478726 8.865632 2.544698 16 C 5.504943 4.192105 4.362495 12.865849 2.575323 17 C 5.470288 3.664808 4.528339 12.151159 2.546784 18 C 1.378549 6.013132 7.780655 6.865787 4.402714 19 C 6.837844 5.089859 4.836097 14.165634 3.864744 20 C 6.809663 4.652802 4.986142 13.508531 3.841014 21 C 6.030326 2.199810 1.321419 12.254526 3.531820 22 C 2.312847 6.490437 7.962304 7.771451 4.785391 23 C 7.377151 5.258668 5.110334 14.434667 4.329455 24 C 2.455485 6.716003 8.641018 5.390403 5.502317 25 C 6.431190 1.322215 1.354708 11.759697 4.084251 26 C 3.734873 7.945931 9.785777 4.831994 6.806067 27 C 2.833241 6.435756 8.537380 4.834921 5.525478 28 C 4.871061 8.785973 10.706659 3.509047 7.895131 29 C 4.216240 7.442494 9.574784 3.511966 6.817220 30 C 5.065679 8.563210 10.612084 2.595417 7.902033 31 C 6.467326 9.690542 11.755284 1.159536 9.222271 32 H 3.326909 4.964704 5.975087 10.935295 2.142043 33 H 2.936176 2.715480 4.201363 9.316569 2.161850 34 H 3.957983 3.303872 3.918312 10.946940 2.197092 35 H 2.795674 5.325167 7.103166 9.321126 2.823316 36 H 4.062466 5.509098 6.830696 11.069827 2.769258 37 H 3.273239 6.411137 7.882494 10.185854 3.500098 38 H 3.756158 2.001383 4.092851 9.610912 1.934247 39 H 5.236989 3.572328 4.858625 11.445099 2.706873 40 H 7.574282 5.905844 5.351403 15.008554 4.727035 41 H 7.550151 5.245217 5.600180 13.917827 4.710083 42 H 6.351566 3.227485 2.150390 12.850370 3.920033 43 H 3.354874 7.336277 8.706458 7.738177 5.801570 44 H 7.157119 2.100975 2.148626 11.960711 4.924213 45 H 4.091573 8.405188 10.096568 5.634337 7.117405 46 H 2.458063 5.626336 7.795157 5.655194 4.718253 47 H 5.835741 9.765859 11.626201 3.488179 8.885235 48 H 4.848431 7.527523 9.715863 3.493030 7.128430 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082936 0.000000 15 C 1.506900 2.890351 3.866467 2.493471 0.000000 16 C 3.174091 3.085126 1.393272 3.863940 4.489799 17 C 3.555961 3.645976 1.394717 3.616389 4.904884 18 C 3.670941 4.385950 5.882261 4.290345 2.217115 19 C 4.451206 4.387506 2.448527 4.884601 5.827834 20 C 4.733976 4.805457 2.437880 4.682199 6.159809 21 C 4.826383 2.529661 3.451429 6.031447 5.402817 22 C 3.915480 4.530424 6.172729 4.771734 2.436427 23 C 5.072799 5.079143 2.793636 5.204047 6.524031 24 C 4.935869 5.490877 7.009858 5.344591 3.583562 25 C 5.611927 3.472435 4.080326 6.529030 6.168007 26 C 6.158719 6.669436 8.315890 6.586325 4.723248 27 C 5.211495 5.672490 6.991392 5.420212 4.117480 28 C 7.349479 7.778503 9.410139 7.667377 5.971333 29 C 6.572348 6.939403 8.257705 6.687178 5.502445 30 C 7.529360 7.897886 9.386777 7.713443 6.299076 31 C 8.909712 9.220028 10.687376 9.026537 7.716496 32 H 1.094018 2.828863 2.627417 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173572 2.617415 34 H 2.742322 1.089220 2.867182 4.223691 3.050076 35 H 2.163913 4.176493 3.550953 1.090368 2.747184 36 H 2.171226 4.247188 2.714190 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769857 3.749318 39 H 3.734439 3.886455 2.127910 3.601468 4.925732 40 H 5.168282 5.065819 3.424042 5.673236 6.472392 41 H 5.612474 5.716066 3.422344 5.377191 7.015082 42 H 4.980530 2.865936 3.743289 6.268888 5.552629 43 H 4.951116 5.401028 7.171638 5.816150 3.496374 44 H 6.468724 4.455439 4.879419 7.253234 7.020775 45 H 6.341746 6.891243 8.599825 6.866373 4.849571 46 H 4.559770 5.025186 6.126399 4.693541 3.710010 47 H 8.288353 8.705799 10.403388 8.627839 6.867911 48 H 7.036804 7.339247 8.492004 7.036293 6.134482 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621690 6.789944 0.000000 19 C 1.383619 2.782380 7.983395 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487645 4.161113 6.813695 4.212249 4.793781 22 C 6.644311 7.271887 1.367388 7.998522 8.540138 23 C 2.365483 2.384967 8.628550 1.386205 1.385151 24 C 7.888427 7.760681 1.475648 9.242657 9.133606 25 C 4.662731 4.193652 7.295979 5.277354 4.855279 26 C 9.112953 9.125328 2.510954 10.478903 10.492747 27 C 8.055415 7.514508 2.481610 9.363041 8.893300 28 C 10.298857 10.110879 3.780989 11.657804 11.491549 29 C 9.372046 8.678053 3.761301 10.661667 10.045537 30 C 10.417472 9.913672 4.270408 11.743424 11.291778 31 C 11.764022 11.132009 5.706262 13.075046 12.499813 32 H 2.754741 3.832058 4.311445 3.978486 4.800765 33 H 4.136268 4.474362 3.591165 5.461129 5.727014 34 H 2.925697 4.169653 4.659785 4.208704 5.169072 35 H 4.587815 3.832100 4.098129 5.611672 4.994786 36 H 3.412829 2.987129 5.353031 4.197488 3.843644 37 H 4.583984 4.616384 4.323889 5.549637 5.573304 38 H 4.000692 2.892913 4.896596 5.052336 4.206131 39 H 3.348493 1.083080 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638631 1.082374 3.408568 41 H 3.837791 2.163607 8.896306 3.398124 1.083080 42 H 3.383809 4.640788 7.060579 4.035268 5.154154 43 H 7.560146 8.308707 2.211073 8.903834 9.563797 44 H 5.548153 4.734369 8.026714 6.045163 5.287497 45 H 9.254170 9.528920 2.741254 10.620368 10.868867 46 H 7.274308 6.540510 2.666888 8.539912 7.911085 47 H 11.240566 11.147391 4.656993 12.607115 12.525798 48 H 9.695888 8.747338 4.628862 10.931740 10.082737 21 22 23 24 25 21 C 0.000000 22 C 6.862492 0.000000 23 C 4.793711 8.833709 0.000000 24 C 7.811185 2.540009 9.774900 0.000000 25 C 2.087925 7.700466 5.339127 7.992481 0.000000 26 C 8.931681 3.037011 11.082746 1.399785 9.188720 27 C 7.878857 3.763280 9.707790 1.399728 7.698432 28 C 9.957220 4.417220 12.178449 2.421144 10.001359 29 C 9.021459 4.947072 10.936434 2.420534 8.646710 30 C 9.999497 5.212817 12.114633 2.794989 9.757173 31 C 11.228823 6.624939 13.385374 4.230869 10.833816 32 H 4.830908 4.224761 4.834283 5.692923 5.969447 33 H 3.244510 3.825837 6.113912 4.578386 3.881780 34 H 2.647958 4.482018 5.158034 5.913706 4.134851 35 H 6.334695 4.872578 5.753838 4.900581 6.506169 36 H 6.022776 5.793864 4.352255 6.403382 6.492631 37 H 6.910360 4.664223 5.962949 5.391191 7.550670 38 H 3.711069 5.643510 5.102301 5.563314 3.195962 39 H 4.619198 7.250468 3.371472 7.377849 4.220329 40 H 4.692913 8.503461 2.160548 9.962309 5.997875 41 H 5.606969 9.411277 2.142773 9.805368 5.342041 42 H 1.080417 6.904654 4.870591 8.178534 3.147410 43 H 7.598911 1.079762 9.802714 2.944437 8.502108 44 H 3.131663 8.541809 5.902457 8.587390 1.080221 45 H 9.148722 2.750418 11.338873 2.161119 9.630526 46 H 7.193494 4.020113 8.789918 2.144556 6.896685 47 H 10.856451 5.083088 13.175905 3.404638 10.961716 48 H 9.290762 5.885384 11.076361 3.404059 8.677802 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138671 8.075137 7.516938 8.387213 33 H 5.718878 4.781723 6.787727 6.016457 6.916970 34 H 6.978590 6.316740 8.182732 7.624234 8.468828 35 H 6.199244 4.730647 7.145893 5.910370 7.024102 36 H 7.666258 6.397419 8.729709 7.633906 8.718034 37 H 6.498520 5.637205 7.608774 6.883624 7.779309 38 H 6.920269 5.145042 7.755578 6.216076 7.451801 39 H 8.770520 6.954160 9.648409 8.025153 9.319316 40 H 11.140760 10.190214 12.368410 11.516038 12.542562 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231423 8.412809 10.340156 9.614038 10.515578 43 H 2.935189 4.300484 4.264965 5.302327 5.289534 44 H 9.786363 8.143451 10.491188 8.971889 10.120353 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229781 3.324487 0.000000 34 H 9.832295 2.600314 1.779572 0.000000 35 H 8.272755 3.058828 4.255716 4.717505 0.000000 36 H 10.003920 2.497819 4.736511 4.539452 1.776682 37 H 9.097597 2.479704 4.891963 4.857301 1.774825 38 H 8.616309 4.034446 2.553444 3.474544 3.463092 39 H 10.468849 4.281077 4.507417 4.623638 3.497841 40 H 13.900832 4.514715 6.141011 4.682635 6.493131 41 H 12.953331 5.773586 6.576040 6.170920 5.545560 42 H 11.793777 4.750615 3.640969 2.545054 6.731804 43 H 6.630678 5.161704 4.657636 5.256096 5.930996 44 H 11.101071 6.907145 4.770757 5.186336 7.115285 45 H 4.585070 6.837373 5.980135 7.034213 6.637977 46 H 4.601958 5.569605 4.236612 5.782523 3.917355 47 H 2.672987 8.953391 7.704748 9.042231 8.149805 48 H 2.675109 8.045872 6.467073 8.129052 6.150878 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967244 4.805641 0.000000 39 H 3.106224 4.656194 2.418276 0.000000 40 H 5.015878 6.213977 6.027254 4.947688 0.000000 41 H 4.496411 6.265194 4.757432 2.498573 4.295687 42 H 6.249196 7.040893 4.525801 5.268863 4.283324 43 H 6.834165 5.632790 6.630864 8.308563 9.340949 44 H 7.179361 8.307598 3.721487 4.599617 6.795814 45 H 7.954352 6.669008 7.476445 9.284419 11.194587 46 H 5.593528 5.068706 4.187154 5.924875 9.419214 47 H 9.702690 8.500477 8.802330 10.710312 13.280697 48 H 7.897253 7.324900 6.270213 7.989289 11.843337 41 42 43 44 45 41 H 0.000000 42 H 6.057139 0.000000 43 H 10.454121 7.573249 0.000000 44 H 5.576975 4.162660 9.346178 0.000000 45 H 11.632316 9.326072 2.300783 10.309547 0.000000 46 H 8.412645 7.795622 4.762611 7.313104 4.292191 47 H 13.167650 11.193219 4.724825 11.460967 2.458077 48 H 10.446751 9.977207 6.318515 8.879842 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832805 0.0629477 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775819603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353984294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2022 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 954. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2595 192. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000053 -0.000001367 -0.000000823 2 9 0.000000020 -0.000000994 -0.000000436 3 9 -0.000000042 0.000000722 -0.000000377 4 8 -0.000000062 0.000000690 0.000000157 5 7 0.000000302 -0.000000451 0.000001079 6 7 0.000000192 -0.000000132 -0.000000630 7 7 -0.000000312 0.000000130 0.000001662 8 7 -0.000000187 -0.000000207 0.000001810 9 7 0.000000078 0.000000961 0.000000461 10 6 0.000000034 0.000000046 -0.000000019 11 6 -0.000000037 -0.000000215 -0.000000802 12 6 -0.000000072 -0.000000495 0.000000555 13 6 -0.000000016 0.000000236 -0.000000173 14 6 -0.000000015 0.000000484 -0.000001330 15 6 -0.000000116 -0.000000555 -0.000000733 16 6 0.000000055 -0.000000274 -0.000000290 17 6 -0.000000079 0.000000929 -0.000000096 18 6 0.000000045 -0.000000522 -0.000000379 19 6 -0.000000023 -0.000000153 -0.000000393 20 6 0.000000052 0.000001160 -0.000000114 21 6 0.000000134 -0.000000820 0.000001537 22 6 0.000000101 -0.000001389 -0.000000802 23 6 0.000000001 0.000000599 -0.000000328 24 6 -0.000000111 -0.000000241 -0.000000333 25 6 0.000000190 0.000000315 0.000002136 26 6 -0.000000033 -0.000000752 -0.000000377 27 6 -0.000000027 0.000000405 0.000000071 28 6 0.000000117 -0.000000357 -0.000000172 29 6 -0.000000073 0.000000765 0.000000177 30 6 0.000000055 0.000000348 0.000000126 31 6 -0.000000165 0.000000588 0.000000398 32 1 -0.000000001 -0.000000563 -0.000001047 33 1 -0.000000017 -0.000000597 0.000000635 34 1 0.000000054 -0.000001116 0.000000341 35 1 -0.000000000 0.000000918 -0.000001150 36 1 -0.000000010 0.000000730 -0.000001394 37 1 -0.000000001 0.000000302 -0.000001853 38 1 0.000000028 0.000000734 0.000000724 39 1 -0.000000050 0.000001333 0.000000104 40 1 0.000000001 -0.000000571 -0.000000513 41 1 -0.000000038 0.000001675 -0.000000038 42 1 -0.000000008 -0.000001262 0.000001341 43 1 -0.000000002 -0.000001783 -0.000000753 44 1 -0.000000038 0.000000620 0.000002512 45 1 0.000000039 -0.000001227 -0.000000698 46 1 0.000000008 0.000000738 0.000000069 47 1 0.000000008 -0.000000685 -0.000000283 48 1 -0.000000031 0.000001300 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002512 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000054 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 4.55D-12 DEPred=-4.30D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00263 0.00368 0.00387 0.00496 0.00566 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01697 Eigenvalues --- 0.01787 0.01845 0.01974 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02253 0.02277 Eigenvalues --- 0.02285 0.02294 0.02367 0.02436 0.02497 Eigenvalues --- 0.02527 0.03047 0.03458 0.03910 0.04815 Eigenvalues --- 0.05046 0.05158 0.05430 0.05604 0.05686 Eigenvalues --- 0.05775 0.06224 0.06496 0.06994 0.08036 Eigenvalues --- 0.08286 0.08463 0.09250 0.09997 0.12379 Eigenvalues --- 0.13507 0.14304 0.15277 0.15685 0.15735 Eigenvalues --- 0.15915 0.15975 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16045 0.16135 0.16560 0.16937 Eigenvalues --- 0.17666 0.19279 0.20992 0.21739 0.21925 Eigenvalues --- 0.22499 0.22802 0.22901 0.23616 0.23821 Eigenvalues --- 0.24243 0.24297 0.24553 0.24887 0.25299 Eigenvalues --- 0.25672 0.25908 0.26529 0.27040 0.27241 Eigenvalues --- 0.28363 0.29257 0.29898 0.31401 0.31461 Eigenvalues --- 0.32490 0.33154 0.34011 0.34099 0.34434 Eigenvalues --- 0.34574 0.34650 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35777 0.35963 0.36147 0.36364 0.36786 Eigenvalues --- 0.37642 0.39008 0.41808 0.42569 0.42917 Eigenvalues --- 0.43040 0.44019 0.44291 0.45992 0.46320 Eigenvalues --- 0.46816 0.47201 0.47552 0.47860 0.48606 Eigenvalues --- 0.48955 0.49592 0.49832 0.51142 0.51693 Eigenvalues --- 0.53198 0.53596 0.55245 0.56350 0.61206 Eigenvalues --- 0.63876 0.68613 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.81744842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68315 0.31685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 -0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 -0.00000 -0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 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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 0.000007 0.000004 NO Predicted change in Energy=-6.714725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719686 2.594770 2 9 0 -3.548508 -0.954856 1.778521 3 9 0 -6.994527 -0.945080 -1.383013 4 8 0 -0.814691 0.222601 -1.278017 5 7 0 -2.097962 2.014386 0.698592 6 7 0 1.549815 -1.063088 0.252815 7 7 0 -1.832693 2.723078 -0.422898 8 7 0 -3.638149 3.568440 0.633407 9 7 0 8.612160 1.019660 -1.665194 10 6 0 -1.509664 -0.228781 -0.144022 11 6 0 -0.881541 -1.592044 0.276927 12 6 0 -1.347343 0.810984 0.992403 13 6 0 -2.997372 -0.431835 -0.467395 14 6 0 -0.813224 -2.562893 -0.906243 15 6 0 0.483074 -1.423727 0.893566 16 6 0 -3.942580 -0.781212 0.494751 17 6 0 -3.470303 -0.266410 -1.769012 18 6 0 2.649744 -0.992349 1.080794 19 6 0 -5.287165 -0.959104 0.221171 20 6 0 -4.810813 -0.435674 -2.096713 21 6 0 -3.181670 2.524956 1.303420 22 6 0 2.404306 -1.311066 2.387671 23 6 0 -5.698473 -0.778912 -1.090287 24 6 0 3.943162 -0.575761 0.505414 25 6 0 -2.782868 3.642506 -0.414564 26 6 0 5.141584 -0.713957 1.215403 27 6 0 3.975170 -0.026261 -0.781546 28 6 0 6.343824 -0.303482 0.662329 29 6 0 5.172809 0.385604 -1.344649 30 6 0 6.363293 0.250366 -0.622613 31 6 0 7.607163 0.675802 -1.200148 32 1 0 -1.539507 -2.010872 1.044090 33 1 0 -0.290334 1.069782 1.080955 34 1 0 -1.705030 0.422716 1.945141 35 1 0 -0.146063 -2.170472 -1.674230 36 1 0 -1.805643 -2.709196 -1.339314 37 1 0 -0.434462 -3.531933 -0.572752 38 1 0 -0.993025 1.173795 -1.371693 39 1 0 -2.753560 -0.004768 -2.537702 40 1 0 -5.985370 -1.226439 1.003843 41 1 0 -5.166826 -0.304925 -3.111218 42 1 0 -3.589806 2.111628 2.214401 43 1 0 3.087506 -1.316014 3.223793 44 1 0 -2.853494 4.391704 -1.189543 45 1 0 5.144375 -1.157871 2.205023 46 1 0 3.046708 0.073296 -1.331490 47 1 0 7.268798 -0.414876 1.216624 48 1 0 5.191321 0.813056 -2.340795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740255 4.676584 0.000000 4 O 4.606248 4.266449 6.290062 0.000000 5 N 5.064246 3.476597 6.088339 2.960450 0.000000 6 N 2.560556 5.322818 8.700324 3.096341 4.793312 7 N 5.959192 4.617084 6.404822 2.831950 1.352905 8 N 7.145789 4.666854 5.975206 4.777038 2.188951 9 N 9.352722 12.792174 15.732403 9.468407 11.012887 10 C 3.850637 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126261 6.367304 2.390661 3.829337 12 C 3.656288 2.929385 6.373151 2.405145 1.448424 13 C 5.007409 2.370958 4.132677 2.418573 2.855252 14 C 3.925565 4.156383 6.407273 2.810195 5.017722 15 C 1.747183 4.154111 7.831119 3.018338 4.303531 16 C 5.225517 1.354072 3.587092 3.732832 3.355523 17 C 6.241873 3.614563 3.609674 2.744536 3.629658 18 C 2.536185 6.237512 9.954122 4.363760 5.632694 19 C 6.530946 2.334156 2.342795 4.862820 4.386410 20 C 7.387510 4.108576 2.353183 4.131898 4.601748 21 C 5.927759 3.531201 5.813428 4.191330 1.341984 22 C 1.717087 5.994493 10.133611 5.113839 5.846541 23 C 7.486020 3.589340 1.339051 4.988947 4.895537 24 C 3.984184 7.608524 11.105656 5.143459 6.575816 25 C 7.091299 5.150880 6.302533 4.039186 2.087819 26 C 4.712210 8.711649 12.413314 6.524683 7.753836 27 C 4.967134 8.001372 11.024529 4.821948 6.575559 28 C 6.085796 9.976392 13.509503 7.435459 8.754289 29 C 6.286280 9.360149 12.239946 5.990089 7.726052 30 C 6.763713 10.269459 13.432745 7.207897 8.743579 31 C 8.195602 11.661068 14.692517 8.434399 9.979302 32 H 2.780064 2.385506 6.064980 3.302415 4.078473 33 H 3.339751 3.898904 7.421389 2.560745 2.075090 34 H 3.322110 2.307353 6.397363 3.349850 2.059537 35 H 4.385148 4.997584 6.963322 2.516118 5.191651 36 H 4.794234 3.979470 5.480742 3.095348 5.152741 37 H 3.836548 4.676226 7.098083 3.839075 5.928339 38 H 5.209732 4.580993 6.364573 0.972290 2.492701 39 H 6.446265 4.490478 4.494808 2.323298 3.870451 40 H 6.937740 2.571416 2.606653 5.834597 5.070312 41 H 8.340399 5.191427 2.595570 4.751840 5.414036 42 H 5.801108 3.097583 5.820393 4.844241 2.129021 43 H 2.454607 6.801171 11.090881 6.153111 6.660126 44 H 8.040608 6.154523 6.757725 4.641764 3.128502 45 H 4.447791 8.705707 12.659867 7.039015 8.048851 46 H 4.889547 7.363840 10.092876 3.864654 5.861459 47 H 6.789965 10.845340 14.507986 8.483655 9.690504 48 H 7.106668 9.822366 12.349222 6.127831 7.988411 6 7 8 9 10 6 N 0.000000 7 N 5.121816 0.000000 8 N 6.964974 2.256122 0.000000 9 N 7.608765 10.655509 12.722024 0.000000 10 C 3.195929 2.982547 4.421959 10.311348 0.000000 11 C 2.488347 4.473782 5.861447 10.036095 1.558918 12 C 3.528832 2.427909 3.602809 10.310095 1.548845 13 C 4.646944 3.363322 4.198162 11.761071 1.535929 14 C 3.029320 5.405038 6.924158 10.111802 2.552272 15 C 1.295592 4.928675 6.478725 8.865632 2.544698 16 C 5.504942 4.192106 4.362496 12.865846 2.575323 17 C 5.470288 3.664809 4.528340 12.151158 2.546784 18 C 1.378549 6.013129 7.780651 6.865787 4.402713 19 C 6.837843 5.089859 4.836098 14.165631 3.864744 20 C 6.809663 4.652803 4.986143 13.508531 3.841014 21 C 6.030322 2.199810 1.321419 12.254510 3.531820 22 C 2.312847 6.490437 7.962304 7.771451 4.785392 23 C 7.377151 5.258669 5.110335 14.434666 4.329455 24 C 2.455485 6.715996 8.641010 5.390403 5.502315 25 C 6.431186 1.322215 1.354708 11.759679 4.084251 26 C 3.734872 7.945928 9.785772 4.831994 6.806066 27 C 2.833242 6.435741 8.537364 4.834921 5.525473 28 C 4.871060 8.785967 10.706652 3.509047 7.895129 29 C 4.216241 7.442477 9.574765 3.511966 6.817215 30 C 5.065679 8.563198 10.612070 2.595417 7.902030 31 C 6.467326 9.690528 11.755267 1.159536 9.222267 32 H 3.326909 4.964705 5.975088 10.935296 2.142043 33 H 2.936170 2.715480 4.201363 9.316557 2.161850 34 H 3.957979 3.303872 3.918312 10.946930 2.197092 35 H 2.795676 5.325166 7.103166 9.321131 2.823316 36 H 4.062467 5.509097 6.830697 11.069832 2.769257 37 H 3.273242 6.411136 7.882495 10.185863 3.500098 38 H 3.756156 2.001382 4.092851 9.610904 1.934247 39 H 5.236989 3.572329 4.858625 11.445099 2.706873 40 H 7.574281 5.905844 5.351404 15.008550 4.727035 41 H 7.550152 5.245218 5.600181 13.917829 4.710083 42 H 6.351562 3.227485 2.150390 12.850355 3.920033 43 H 3.354874 7.336278 8.706458 7.738176 5.801571 44 H 7.157114 2.100975 2.148626 11.960692 4.924213 45 H 4.091572 8.405189 10.096569 5.634337 7.117405 46 H 2.458064 5.626317 7.795137 5.655194 4.718248 47 H 5.835741 9.765855 11.626196 3.488179 8.885234 48 H 4.848432 7.527501 9.715840 3.493030 7.128424 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529468 0.000000 14 C 1.532026 3.908092 3.082937 0.000000 15 C 1.506900 2.890350 3.866467 2.493471 0.000000 16 C 3.174091 3.085125 1.393272 3.863941 4.489798 17 C 3.555961 3.645977 1.394717 3.616390 4.904884 18 C 3.670941 4.385946 5.882260 4.290346 2.217115 19 C 4.451206 4.387506 2.448527 4.884603 5.827833 20 C 4.733976 4.805457 2.437880 4.682200 6.159809 21 C 4.826383 2.529662 3.451430 6.031447 5.402816 22 C 3.915480 4.530424 6.172729 4.771733 2.436427 23 C 5.072799 5.079143 2.793636 5.204049 6.524031 24 C 4.935869 5.490871 7.009856 5.344593 3.583562 25 C 5.611927 3.472435 4.080327 6.529030 6.168006 26 C 6.158718 6.669433 8.315889 6.586325 4.723248 27 C 5.211496 5.672479 6.991389 5.420218 4.117481 28 C 7.349479 7.778498 9.410138 7.667378 5.971333 29 C 6.572348 6.939391 8.257702 6.687184 5.502445 30 C 7.529360 7.897877 9.386775 7.713447 6.299076 31 C 8.909713 9.220018 10.687374 9.026541 7.716496 32 H 1.094018 2.828863 2.627416 2.153141 2.111452 33 H 2.842764 1.091827 3.461257 4.173571 2.617414 34 H 2.742322 1.089221 2.867182 4.223691 3.050075 35 H 2.163913 4.176492 3.550954 1.090368 2.747184 36 H 2.171226 4.247188 2.714191 1.092635 3.446216 37 H 2.164487 4.705740 4.023707 1.092572 2.726994 38 H 3.221839 2.417876 2.722721 3.769856 3.749318 39 H 3.734439 3.886455 2.127910 3.601468 4.925732 40 H 5.168282 5.065818 3.424042 5.673238 6.472391 41 H 5.612474 5.716066 3.422344 5.377192 7.015082 42 H 4.980531 2.865937 3.743289 6.268889 5.552628 43 H 4.951116 5.401028 7.171638 5.816150 3.496374 44 H 6.468723 4.455439 4.879419 7.253233 7.020774 45 H 6.341745 6.891244 8.599825 6.866370 4.849570 46 H 4.559771 5.025172 6.126396 4.693549 3.710010 47 H 8.288352 8.705796 10.403387 8.627839 6.867911 48 H 7.036805 7.339232 8.492001 7.036301 6.134483 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621688 6.789944 0.000000 19 C 1.383619 2.782380 7.983394 0.000000 20 C 2.754797 1.390326 8.128120 2.423525 0.000000 21 C 3.487646 4.161114 6.813691 4.212250 4.793781 22 C 6.644310 7.271888 1.367388 7.998520 8.540138 23 C 2.365483 2.384967 8.628549 1.386205 1.385151 24 C 7.888425 7.760681 1.475648 9.242655 9.133606 25 C 4.662732 4.193653 7.295975 5.277356 4.855280 26 C 9.112952 9.125328 2.510954 10.478902 10.492748 27 C 8.055411 7.514507 2.481610 9.363038 8.893300 28 C 10.298855 10.110879 3.780989 11.657803 11.491550 29 C 9.372042 8.678052 3.761301 10.661664 10.045537 30 C 10.417469 9.913671 4.270408 11.743421 11.291778 31 C 11.764019 11.132008 5.706262 13.075043 12.499814 32 H 2.754740 3.832057 4.311445 3.978485 4.800764 33 H 4.136268 4.474362 3.591161 5.461129 5.727015 34 H 2.925697 4.169653 4.659781 4.208704 5.169071 35 H 4.587817 3.832102 4.098129 5.611674 4.994788 36 H 3.412831 2.987128 5.353032 4.197491 3.843645 37 H 4.583985 4.616384 4.323891 5.549638 5.573304 38 H 4.000692 2.892915 4.896594 5.052337 4.206132 39 H 3.348493 1.083080 6.577577 3.865397 2.147660 40 H 2.151835 3.864704 8.638629 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383809 4.640789 7.060574 4.035268 5.154154 43 H 7.560145 8.308708 2.211073 8.903833 9.563798 44 H 5.548154 4.734371 8.026711 6.045165 5.287498 45 H 9.254169 9.528920 2.741254 10.620367 10.868867 46 H 7.274303 6.540509 2.666888 8.539909 7.911084 47 H 11.240565 11.147392 4.656993 12.607113 12.525799 48 H 9.695883 8.747337 4.628862 10.931737 10.082737 21 22 23 24 25 21 C 0.000000 22 C 6.862492 0.000000 23 C 4.793712 8.833709 0.000000 24 C 7.811177 2.540009 9.774899 0.000000 25 C 2.087925 7.700466 5.339128 7.992473 0.000000 26 C 8.931677 3.037012 11.082746 1.399785 9.188716 27 C 7.878842 3.763280 9.707789 1.399728 7.698416 28 C 9.957213 4.417220 12.178449 2.421144 10.001351 29 C 9.021442 4.947071 10.936433 2.420534 8.646691 30 C 9.999484 5.212816 12.114632 2.794989 9.757159 31 C 11.228808 6.624938 13.385373 4.230869 10.833800 32 H 4.830909 4.224761 4.834282 5.692924 5.969447 33 H 3.244510 3.825837 6.113912 4.578378 3.881780 34 H 2.647958 4.482017 5.158034 5.913700 4.134851 35 H 6.334695 4.872577 5.753841 4.900583 6.506168 36 H 6.022777 5.793864 4.352257 6.403383 6.492631 37 H 6.910360 4.664222 5.962950 5.391196 7.550670 38 H 3.711069 5.643511 5.102302 5.563310 3.195961 39 H 4.619199 7.250469 3.371472 7.377850 4.220330 40 H 4.692914 8.503459 2.160548 9.962307 5.997876 41 H 5.606969 9.411278 2.142773 9.805369 5.342042 42 H 1.080417 6.904653 4.870591 8.178527 3.147410 43 H 7.598911 1.079762 9.802713 2.944437 8.502109 44 H 3.131663 8.541810 5.902459 8.587382 1.080221 45 H 9.148723 2.750419 11.338872 2.161119 9.630527 46 H 7.193475 4.020112 8.789916 2.144556 6.896664 47 H 10.856446 5.083088 13.175905 3.404638 10.961711 48 H 9.290741 5.885383 11.076359 3.404059 8.677779 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807960 6.138672 8.075137 7.516939 8.387213 33 H 5.718875 4.781709 6.787721 6.016443 6.916960 34 H 6.978586 6.316730 8.182727 7.624222 8.468819 35 H 6.199243 4.730654 7.145893 5.910376 7.024106 36 H 7.666258 6.397424 8.729710 7.633912 8.718037 37 H 6.498521 5.637215 7.608777 6.883634 7.779315 38 H 6.920268 5.145034 7.755576 6.216067 7.451796 39 H 8.770521 6.954160 9.648410 8.025154 9.319316 40 H 11.140758 10.190211 12.368408 11.516035 12.542559 41 H 11.187058 9.438279 12.113411 10.512167 11.808689 42 H 9.231418 8.412795 10.340149 9.614022 10.515565 43 H 2.935190 4.300482 4.264965 5.302325 5.289533 44 H 9.786358 8.143435 10.491180 8.971870 10.120338 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405005 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793692 0.000000 33 H 8.229770 3.324488 0.000000 34 H 9.832285 2.600315 1.779572 0.000000 35 H 8.272759 3.058828 4.255714 4.717505 0.000000 36 H 10.003924 2.497819 4.736510 4.539453 1.776682 37 H 9.097604 2.479704 4.891963 4.857301 1.774825 38 H 8.616302 4.034446 2.553444 3.474544 3.463091 39 H 10.468849 4.281076 4.507417 4.623638 3.497842 40 H 13.900829 4.514715 6.141010 4.682634 6.493133 41 H 12.953332 5.773585 6.576040 6.170920 5.545562 42 H 11.793763 4.750616 3.640969 2.545055 6.731805 43 H 6.630677 5.161704 4.657637 5.256095 5.930995 44 H 11.101054 6.907146 4.770757 5.186336 7.115284 45 H 4.585070 6.837372 5.980136 7.034213 6.637974 46 H 4.601958 5.569606 4.236594 5.782510 3.917365 47 H 2.672987 8.953391 7.704744 9.042228 8.149804 48 H 2.675109 8.045872 6.467056 8.129038 6.150887 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967243 4.805640 0.000000 39 H 3.106222 4.656193 2.418278 0.000000 40 H 5.015882 6.213979 6.027254 4.947688 0.000000 41 H 4.496411 6.265194 4.757433 2.498573 4.295687 42 H 6.249197 7.040895 4.525800 5.268863 4.283324 43 H 6.834165 5.632790 6.630866 8.308564 9.340947 44 H 7.179360 8.307598 3.721487 4.599618 6.795816 45 H 7.954349 6.669005 7.476446 9.284420 11.194586 46 H 5.593535 5.068719 4.187142 5.924875 9.419210 47 H 9.702690 8.500478 8.802328 10.710313 13.280695 48 H 7.897260 7.324912 6.270201 7.989289 11.843334 41 42 43 44 45 41 H 0.000000 42 H 6.057140 0.000000 43 H 10.454122 7.573249 0.000000 44 H 5.576977 4.162660 9.346179 0.000000 45 H 11.632317 9.326072 2.300785 10.309548 0.000000 46 H 8.412647 7.795605 4.762610 7.313083 4.292191 47 H 13.167651 11.193214 4.724825 11.460962 2.458078 48 H 10.446752 9.977188 6.318513 8.879817 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832804 0.0629477 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0777630917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0355795600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2629. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 366 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2868 1257. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000080 -0.000001346 -0.000000864 2 9 0.000000011 -0.000001008 -0.000000433 3 9 -0.000000031 0.000000709 -0.000000386 4 8 -0.000000053 0.000000724 0.000000168 5 7 0.000000261 -0.000000383 0.000000956 6 7 0.000000195 -0.000000131 -0.000000656 7 7 -0.000000239 0.000000209 0.000001782 8 7 -0.000000222 -0.000000180 0.000001844 9 7 0.000000043 0.000000887 0.000000464 10 6 0.000000018 0.000000072 -0.000000022 11 6 -0.000000012 -0.000000212 -0.000000825 12 6 -0.000000061 -0.000000458 0.000000546 13 6 -0.000000006 0.000000246 -0.000000193 14 6 -0.000000018 0.000000468 -0.000001331 15 6 -0.000000181 -0.000000577 -0.000000647 16 6 0.000000064 -0.000000283 -0.000000274 17 6 -0.000000060 0.000000972 -0.000000064 18 6 0.000000138 -0.000000581 -0.000000304 19 6 -0.000000014 -0.000000178 -0.000000390 20 6 0.000000029 0.000001150 -0.000000113 21 6 0.000000124 -0.000000908 0.000001538 22 6 0.000000046 -0.000001308 -0.000000833 23 6 0.000000000 0.000000591 -0.000000348 24 6 -0.000000092 -0.000000258 -0.000000327 25 6 0.000000233 0.000000186 0.000002084 26 6 -0.000000080 -0.000000648 -0.000000382 27 6 -0.000000023 0.000000349 0.000000080 28 6 0.000000050 -0.000000356 -0.000000084 29 6 -0.000000111 0.000000686 0.000000122 30 6 0.000000014 0.000000313 0.000000123 31 6 -0.000000017 0.000000681 0.000000336 32 1 0.000000013 -0.000000579 -0.000001034 33 1 -0.000000017 -0.000000611 0.000000640 34 1 0.000000038 -0.000001116 0.000000335 35 1 -0.000000003 0.000000921 -0.000001148 36 1 -0.000000013 0.000000721 -0.000001398 37 1 0.000000003 0.000000301 -0.000001860 38 1 0.000000007 0.000000725 0.000000715 39 1 -0.000000047 0.000001372 0.000000107 40 1 0.000000004 -0.000000590 -0.000000523 41 1 -0.000000038 0.000001685 -0.000000032 42 1 -0.000000038 -0.000001270 0.000001349 43 1 -0.000000010 -0.000001771 -0.000000759 44 1 -0.000000044 0.000000637 0.000002515 45 1 0.000000034 -0.000001161 -0.000000656 46 1 0.000000011 0.000000700 0.000000041 47 1 0.000000022 -0.000000637 -0.000000259 48 1 -0.000000011 0.000001244 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002515 RMS 0.000000701 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 0.000000074 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= -9.09D-13 DEPred=-6.71D-12 R= 1.35D-01 Trust test= 1.35D-01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00263 0.00368 0.00387 0.00496 0.00566 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01697 Eigenvalues --- 0.01787 0.01845 0.01974 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02253 0.02277 Eigenvalues --- 0.02285 0.02294 0.02367 0.02436 0.02497 Eigenvalues --- 0.02527 0.03047 0.03458 0.03910 0.04815 Eigenvalues --- 0.05046 0.05158 0.05430 0.05604 0.05686 Eigenvalues --- 0.05775 0.06224 0.06496 0.06994 0.08036 Eigenvalues --- 0.08286 0.08463 0.09250 0.09997 0.12379 Eigenvalues --- 0.13507 0.14304 0.15277 0.15685 0.15735 Eigenvalues --- 0.15915 0.15975 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16045 0.16135 0.16560 0.16937 Eigenvalues --- 0.17666 0.19279 0.20992 0.21739 0.21925 Eigenvalues --- 0.22499 0.22802 0.22901 0.23616 0.23821 Eigenvalues --- 0.24243 0.24297 0.24553 0.24887 0.25299 Eigenvalues --- 0.25672 0.25908 0.26529 0.27040 0.27241 Eigenvalues --- 0.28363 0.29257 0.29898 0.31401 0.31461 Eigenvalues --- 0.32490 0.33154 0.34011 0.34099 0.34434 Eigenvalues --- 0.34574 0.34650 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35777 0.35963 0.36147 0.36364 0.36786 Eigenvalues --- 0.37642 0.39008 0.41808 0.42569 0.42917 Eigenvalues --- 0.43040 0.44019 0.44291 0.45992 0.46320 Eigenvalues --- 0.46816 0.47201 0.47552 0.47860 0.48606 Eigenvalues --- 0.48955 0.49592 0.49832 0.51142 0.51693 Eigenvalues --- 0.53198 0.53596 0.55245 0.56350 0.61206 Eigenvalues --- 0.63876 0.68613 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.46966571D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62614956D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 -0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 -0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 -0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87699 0.00000 0.00000 -0.00000 -0.00000 1.87699 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26942 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 -0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 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2.11217 A59 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07776 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10063 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A78 2.09085 -0.00000 0.00000 0.00000 0.00000 2.09085 A79 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A81 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A82 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A83 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D2 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 -0.00000 0.00000 -0.00000 -0.00000 -0.00599 D4 3.12240 0.00000 0.00000 0.00001 0.00001 3.12241 D5 -2.82730 0.00000 0.00000 -0.00001 -0.00001 -2.82730 D6 -0.74197 -0.00000 0.00000 -0.00001 -0.00001 -0.74198 D7 1.37385 0.00000 0.00000 -0.00001 -0.00001 1.37385 D8 3.03543 0.00000 0.00000 -0.00000 -0.00000 3.03542 D9 0.01182 0.00000 0.00000 -0.00000 -0.00000 0.01182 D10 -1.03352 -0.00000 0.00000 -0.00000 -0.00000 -1.03352 D11 1.04953 -0.00000 0.00000 -0.00000 -0.00000 1.04952 D12 3.11568 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D13 1.96259 -0.00000 0.00000 -0.00001 -0.00001 1.96259 D14 -2.23755 -0.00000 0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17140 -0.00000 0.00000 -0.00001 -0.00001 -0.17140 D16 -0.01814 0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02637 0.00000 0.00000 0.00000 0.00000 -3.02636 D19 0.11947 -0.00000 0.00000 0.00000 0.00000 0.11947 D20 -0.00572 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D21 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D22 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D23 -3.12672 -0.00000 0.00000 -0.00001 -0.00001 -3.12673 D24 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 -0.00000 0.00000 0.00000 0.00000 0.01559 D27 -3.13047 -0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90220 -0.00000 0.00000 -0.00002 -0.00002 -0.90222 D31 1.26400 -0.00000 0.00000 -0.00002 -0.00002 1.26398 D32 -2.97266 -0.00000 0.00000 -0.00002 -0.00002 -2.97267 D33 -2.97260 -0.00000 0.00000 -0.00002 -0.00002 -2.97261 D34 -0.80640 -0.00000 0.00000 -0.00002 -0.00002 -0.80641 D35 1.24014 -0.00000 0.00000 -0.00002 -0.00002 1.24012 D36 1.19358 -0.00000 0.00000 -0.00002 -0.00002 1.19357 D37 -2.92340 -0.00000 0.00000 -0.00002 -0.00002 -2.92342 D38 -0.87687 -0.00000 0.00000 -0.00002 -0.00002 -0.87689 D39 1.23723 -0.00000 0.00000 0.00000 0.00000 1.23723 D40 -0.84653 -0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 0.00000 0.00000 -0.00000 -0.00000 1.20763 D44 -0.89840 0.00000 0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 -0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96694 -0.00000 0.00000 0.00000 0.00000 -2.96693 D47 1.21022 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-2.17883 -0.00000 0.00000 -0.00005 -0.00005 -2.17888 D66 0.95872 -0.00000 0.00000 -0.00005 -0.00005 0.95867 D67 -0.10689 -0.00000 0.00000 -0.00005 -0.00005 -0.10694 D68 3.03065 -0.00000 0.00000 -0.00005 -0.00005 3.03061 D69 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D70 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D71 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D74 0.01367 -0.00000 0.00000 -0.00000 -0.00000 0.01367 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D77 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D78 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D79 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D83 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12281 -0.00000 0.00000 -0.00001 -0.00001 -3.12281 D87 3.13062 0.00000 0.00000 0.00001 0.00001 3.13063 D88 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93454 -0.00000 0.00000 -0.00006 -0.00006 -2.93460 D90 0.20894 -0.00000 0.00000 -0.00006 -0.00006 0.20888 D91 0.22280 -0.00000 0.00000 -0.00007 -0.00007 0.22274 D92 -2.91690 -0.00000 0.00000 -0.00007 -0.00007 -2.91697 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 -0.00000 0.00000 -0.00001 -0.00001 -3.12966 D102 0.02638 -0.00000 0.00000 -0.00001 -0.00001 0.02637 D103 0.01006 -0.00000 0.00000 -0.00001 -0.00001 0.01006 D104 -3.11710 -0.00000 0.00000 -0.00001 -0.00001 -3.11710 D105 3.13142 0.00000 0.00000 0.00001 0.00001 3.13142 D106 -0.00902 0.00000 0.00000 0.00001 0.00001 -0.00901 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 0.00000 0.00000 0.00000 0.00000 3.13269 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000470 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-6.973868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749459 -1.719592 2.594784 2 9 0 -3.548527 -0.954916 1.778494 3 9 0 -6.994501 -0.945128 -1.383089 4 8 0 -0.814687 0.222672 -1.277974 5 7 0 -2.098026 2.014390 0.698652 6 7 0 1.549831 -1.063065 0.252815 7 7 0 -1.832753 2.723112 -0.422817 8 7 0 -3.638247 3.568408 0.633475 9 7 0 8.612213 1.019485 -1.665267 10 6 0 -1.509670 -0.228747 -0.144000 11 6 0 -0.881528 -1.592009 0.276928 12 6 0 -1.347386 0.810996 0.992449 13 6 0 -2.997370 -0.431823 -0.467400 14 6 0 -0.813194 -2.562838 -0.906257 15 6 0 0.483084 -1.423680 0.893571 16 6 0 -3.942584 -0.781246 0.494723 17 6 0 -3.470285 -0.266371 -1.769019 18 6 0 2.649757 -0.992308 1.080796 19 6 0 -5.287161 -0.959160 0.221119 20 6 0 -4.810788 -0.435655 -2.096743 21 6 0 -3.181756 2.524920 1.303473 22 6 0 2.404310 -1.310983 2.387683 23 6 0 -5.698454 -0.778939 -1.090340 24 6 0 3.943182 -0.575757 0.505406 25 6 0 -2.782951 3.642517 -0.414480 26 6 0 5.141592 -0.713877 1.215430 27 6 0 3.975211 -0.026373 -0.781603 28 6 0 6.343840 -0.303446 0.662341 29 6 0 5.172859 0.385447 -1.344722 30 6 0 6.363330 0.250282 -0.622653 31 6 0 7.607209 0.675669 -1.200206 32 1 0 -1.539488 -2.010858 1.044085 33 1 0 -0.290384 1.069813 1.081022 34 1 0 -1.705080 0.422702 1.945173 35 1 0 -0.146041 -2.170393 -1.674239 36 1 0 -1.805611 -2.709152 -1.339328 37 1 0 -0.434413 -3.531876 -0.572782 38 1 0 -0.993042 1.173864 -1.371635 39 1 0 -2.753538 -0.004692 -2.537692 40 1 0 -5.985371 -1.226531 1.003773 41 1 0 -5.166789 -0.304885 -3.111250 42 1 0 -3.589898 2.111563 2.214438 43 1 0 3.087505 -1.315915 3.223808 44 1 0 -2.853581 4.391731 -1.189443 45 1 0 5.144369 -1.157696 2.205093 46 1 0 3.046759 0.073129 -1.331574 47 1 0 7.268804 -0.414782 1.216664 48 1 0 5.191386 0.812807 -2.340907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441141 0.000000 3 F 8.740262 4.676584 0.000000 4 O 4.606214 4.266450 6.290064 0.000000 5 N 5.064198 3.476606 6.088338 2.960450 0.000000 6 N 2.560555 5.322841 8.700327 3.096350 4.793366 7 N 5.959141 4.617093 6.404822 2.831952 1.352904 8 N 7.145743 4.666860 5.975197 4.777037 2.188950 9 N 9.352726 12.792237 15.732414 9.468439 11.013045 10 C 3.850613 2.894864 5.668501 1.404521 2.467364 11 C 2.837050 3.126255 6.367303 2.390660 3.829337 12 C 3.656244 2.929391 6.373151 2.405143 1.448424 13 C 5.007399 2.370958 4.132677 2.418574 2.855250 14 C 3.925587 4.156362 6.407255 2.810203 5.017722 15 C 1.747182 4.154120 7.831122 3.018326 4.303538 16 C 5.225516 1.354072 3.587092 3.732833 3.355527 17 C 6.241864 3.614563 3.609674 2.744538 3.629651 18 C 2.536185 6.237539 9.954128 4.363754 5.632735 19 C 6.530951 2.334156 2.342795 4.862821 4.386413 20 C 7.387508 4.108576 2.353183 4.131900 4.601742 21 C 5.927716 3.531208 5.813421 4.191328 1.341984 22 C 1.717087 5.994511 10.133618 5.113813 5.846533 23 C 7.486024 3.589341 1.339051 4.988949 4.895535 24 C 3.984186 7.608562 11.105663 5.143467 6.575895 25 C 7.091248 5.150887 6.302526 4.039186 2.087818 26 C 4.712209 8.711676 12.413320 6.524680 7.753874 27 C 4.967138 8.001433 11.024540 4.821984 6.575718 28 C 6.085796 9.976429 13.509510 7.435464 8.754357 29 C 6.286284 9.360214 12.239956 5.990130 7.726227 30 C 6.763716 10.269513 13.432755 7.207921 8.743709 31 C 8.195606 11.661128 14.692527 8.434429 9.979449 32 H 2.780069 2.385499 6.064991 3.302416 4.078469 33 H 3.339690 3.898909 7.421389 2.560743 2.075090 34 H 3.322075 2.307360 6.397363 3.349849 2.059536 35 H 4.385169 4.997565 6.963293 2.516122 5.191653 36 H 4.794252 3.979437 5.480719 3.095366 5.152739 37 H 3.836588 4.676208 7.098071 3.839080 5.928340 38 H 5.209691 4.580996 6.364571 0.972290 2.492702 39 H 6.446253 4.490478 4.494807 2.323301 3.870440 40 H 6.937749 2.571416 2.606652 5.834598 5.070318 41 H 8.340397 5.191427 2.595571 4.751842 5.414028 42 H 5.801071 3.097588 5.820384 4.844238 2.129021 43 H 2.454605 6.801189 11.090890 6.153081 6.660111 44 H 8.040556 6.154530 6.757720 4.641764 3.128501 45 H 4.447789 8.705719 12.659874 7.039000 8.048836 46 H 4.889553 7.363912 10.092889 3.864712 5.861665 47 H 6.789963 10.845369 14.507992 8.483654 9.690547 48 H 7.106674 9.822443 12.349234 6.127887 7.988632 6 7 8 9 10 6 N 0.000000 7 N 5.121864 0.000000 8 N 6.965027 2.256122 0.000000 9 N 7.608764 10.655671 12.722224 0.000000 10 C 3.195950 2.982548 4.421956 10.311395 0.000000 11 C 2.488346 4.473784 5.861444 10.036091 1.558918 12 C 3.528885 2.427909 3.602808 10.310215 1.548844 13 C 4.646957 3.363322 4.198154 11.761105 1.535929 14 C 3.029298 5.405042 6.924152 10.111747 2.552272 15 C 1.295592 4.928678 6.478732 8.865632 2.544698 16 C 5.504958 4.192111 4.362495 12.865889 2.575323 17 C 5.470292 3.664803 4.528324 12.151171 2.546784 18 C 1.378549 6.013160 7.780695 6.865789 4.402725 19 C 6.837855 5.089864 4.836096 14.165665 3.864744 20 C 6.809665 4.652798 4.986127 13.508536 3.841014 21 C 6.030376 2.199811 1.321419 12.254691 3.531817 22 C 2.312846 6.490418 7.962298 7.771456 4.785384 23 C 7.377156 5.258669 5.110325 14.434683 4.329455 24 C 2.455485 6.716067 8.641098 5.390404 5.502340 25 C 6.431235 1.322214 1.354708 11.759869 4.084249 26 C 3.734877 7.945957 9.785816 4.831994 6.806078 27 C 2.833235 6.435902 8.537543 4.834921 5.525524 28 C 4.871063 8.786028 10.706734 3.509048 7.895150 29 C 4.216236 7.442659 9.574972 3.511967 6.817269 30 C 5.065678 8.563328 10.612226 2.595418 7.902070 31 C 6.467325 9.690678 11.755450 1.159536 9.222311 32 H 3.326907 4.964703 5.975082 10.935291 2.142044 33 H 2.936237 2.715480 4.201364 9.316698 2.161851 34 H 3.958033 3.303871 3.918310 10.947053 2.197093 35 H 2.795656 5.325171 7.103160 9.321073 2.823314 36 H 4.062451 5.509104 6.830686 11.069779 2.769260 37 H 3.273203 6.411140 7.882489 10.185767 3.500098 38 H 3.756180 2.001385 4.092850 9.610982 1.934247 39 H 5.236990 3.572318 4.858606 11.445102 2.706874 40 H 7.574294 5.905851 5.351407 15.008592 4.727034 41 H 7.550149 5.245211 5.600161 13.917820 4.710083 42 H 6.351617 3.227486 2.150390 12.850535 3.920029 43 H 3.354874 7.336249 8.706445 7.738187 5.801560 44 H 7.157160 2.100975 2.148626 11.960890 4.924212 45 H 4.091583 8.405166 10.096553 5.634336 7.117403 46 H 2.458052 5.626534 7.795364 5.655194 4.718317 47 H 5.835746 9.765890 11.626249 3.488180 8.885247 48 H 4.848424 7.527739 9.716105 3.493031 7.128491 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908094 3.082928 0.000000 15 C 1.506900 2.890359 3.866469 2.493471 0.000000 16 C 3.174088 3.085128 1.393272 3.863922 4.489804 17 C 3.555964 3.645973 1.394716 3.616387 4.904883 18 C 3.670942 4.385985 5.882270 4.290334 2.217116 19 C 4.451204 4.387508 2.448527 4.884582 5.827838 20 C 4.733979 4.805455 2.437880 4.682192 6.159810 21 C 4.826380 2.529660 3.451423 6.031440 5.402825 22 C 3.915481 4.530419 6.172728 4.771740 2.436427 23 C 5.072799 5.079143 2.793636 5.204032 6.524033 24 C 4.935868 5.490939 7.009874 5.344567 3.583563 25 C 5.611926 3.472435 4.080321 6.529029 6.168009 26 C 6.158723 6.669467 8.315899 6.586325 4.723252 27 C 5.211489 5.672609 6.991423 5.420149 4.117478 28 C 7.349481 7.778555 9.410154 7.667364 5.971335 29 C 6.572341 6.939528 8.257739 6.687111 5.502443 30 C 7.529358 7.897980 9.386803 7.713401 6.299077 31 C 8.909710 9.220131 10.687405 9.026489 7.716496 32 H 1.094018 2.828857 2.627424 2.153141 2.111452 33 H 2.842765 1.091827 3.461256 4.173579 2.617422 34 H 2.742324 1.089220 2.867183 4.223690 3.050091 35 H 2.163914 4.176498 3.550938 1.090368 2.747185 36 H 2.171226 4.247187 2.714181 1.092635 3.446216 37 H 2.164487 4.705742 4.023702 1.092572 2.726992 38 H 3.221839 2.417877 2.722720 3.769862 3.749312 39 H 3.734446 3.886451 2.127910 3.601476 4.925730 40 H 5.168278 5.065822 3.424042 5.673214 6.472398 41 H 5.612477 5.716063 3.422344 5.377187 7.015081 42 H 4.980527 2.865936 3.743281 6.268879 5.552640 43 H 4.951116 5.401017 7.171635 5.816159 3.496373 44 H 6.468723 4.455439 4.879415 7.253234 7.020775 45 H 6.341757 6.891237 8.599827 6.866402 4.849579 46 H 4.559758 5.025340 6.126440 4.693448 3.710005 47 H 8.288357 8.705833 10.403398 8.627839 6.867914 48 H 7.036794 7.339401 8.492046 7.036204 6.134478 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621705 6.789944 0.000000 19 C 1.383619 2.782380 7.983408 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487645 4.161100 6.813738 4.212248 4.793769 22 C 6.644319 7.271881 1.367388 7.998532 8.540135 23 C 2.365483 2.384967 8.628556 1.386205 1.385151 24 C 7.888450 7.760685 1.475649 9.242676 9.133608 25 C 4.662733 4.193639 7.296010 5.277355 4.855267 26 C 9.112969 9.125329 2.510954 10.478917 10.492748 27 C 8.055453 7.514520 2.481611 9.363070 8.893305 28 C 10.298878 10.110882 3.780990 11.657822 11.491551 29 C 9.372087 8.678066 3.761302 10.661699 10.045543 30 C 10.417506 9.913681 4.270409 11.743450 11.291782 31 C 11.764059 11.132020 5.706264 13.075075 12.499818 32 H 2.754744 3.832071 4.311445 3.978492 4.800778 33 H 4.136270 4.474359 3.591207 5.461130 5.727013 34 H 2.925700 4.169651 4.659829 4.208706 5.169070 35 H 4.587795 3.832086 4.098120 5.611647 4.994766 36 H 3.412803 2.987132 5.353023 4.197459 3.843639 37 H 4.583971 4.616386 4.323868 5.549622 5.573302 38 H 4.000693 2.892909 4.896601 5.052337 4.206128 39 H 3.348493 1.083079 6.577571 3.865396 2.147659 40 H 2.151835 3.864704 8.638648 1.082374 3.408567 41 H 3.837791 2.163607 8.896302 3.398124 1.083080 42 H 3.383807 4.640776 7.060627 4.035264 5.154141 43 H 7.560154 8.308699 2.211073 8.903845 9.563794 44 H 5.548155 4.734358 8.026742 6.045165 5.287486 45 H 9.254177 9.528919 2.741256 10.620376 10.868868 46 H 7.274354 6.540526 2.666889 8.539947 7.911093 47 H 11.240583 11.147392 4.656994 12.607129 12.525799 48 H 9.695937 8.747355 4.628863 10.931778 10.082745 21 22 23 24 25 21 C 0.000000 22 C 6.862492 0.000000 23 C 4.793704 8.833714 0.000000 24 C 7.811265 2.540010 9.774909 0.000000 25 C 2.087925 7.700451 5.339122 7.992552 0.000000 26 C 8.931723 3.037009 11.082753 1.399785 9.188751 27 C 7.879011 3.763286 9.707805 1.399729 7.698590 28 C 9.957293 4.417220 12.178458 2.421144 10.001424 29 C 9.021633 4.947078 10.936450 2.420535 8.646893 30 C 9.999630 5.212821 12.114646 2.794990 9.757307 31 C 11.228976 6.624944 13.385389 4.230871 10.833973 32 H 4.830902 4.224763 4.834294 5.692922 5.969444 33 H 3.244511 3.825824 6.113912 4.578462 3.881781 34 H 2.647956 4.482027 5.158034 5.913774 4.134849 35 H 6.334690 4.872585 5.753814 4.900558 6.506167 36 H 6.022764 5.793869 4.352235 6.403362 6.492630 37 H 6.910354 4.664233 5.962940 5.391148 7.550669 38 H 3.711068 5.643486 5.102301 5.563341 3.195961 39 H 4.619183 7.250456 3.371471 7.377847 4.220311 40 H 4.692916 8.503476 2.160548 9.962332 5.997880 41 H 5.606954 9.411272 2.142773 9.805363 5.342025 42 H 1.080417 6.904662 4.870582 8.178617 3.147410 43 H 7.598904 1.079762 9.802719 2.944441 8.502085 44 H 3.131663 8.541791 5.902453 8.587458 1.080221 45 H 9.148712 2.750411 11.338878 2.161120 9.630504 46 H 7.193688 4.020121 8.789936 2.144556 6.896891 47 H 10.856500 5.083085 13.175912 3.404638 10.961755 48 H 9.290981 5.885392 11.076380 3.404059 8.678042 26 27 28 29 30 26 C 0.000000 27 C 2.412726 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722835 2.454352 2.455845 1.435882 32 H 6.807962 6.138666 8.075137 7.516932 8.387210 33 H 5.718914 4.781872 6.787787 6.016611 6.917083 34 H 6.978628 6.316857 8.182791 7.624358 8.468925 35 H 6.199249 4.730575 7.145883 5.910295 7.024059 36 H 7.666260 6.397364 8.729699 7.633846 8.717996 37 H 6.498512 5.637104 7.608745 6.883517 7.779236 38 H 6.920275 5.145119 7.755600 6.216161 7.451858 39 H 8.770516 6.954163 9.648406 8.025157 9.319317 40 H 11.140778 10.190248 12.368432 11.516076 12.542594 41 H 11.187053 9.438272 12.113404 10.512159 11.808681 42 H 9.231470 8.412961 10.340233 9.614208 10.515711 43 H 2.935184 4.300496 4.264965 5.302339 5.289543 44 H 9.786390 8.143610 10.491251 8.972076 10.120489 45 H 1.084627 3.401055 2.132735 3.870826 3.385914 46 H 3.390418 1.083694 3.871465 2.148957 3.396114 47 H 2.148136 3.871910 1.084080 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793688 0.000000 33 H 8.229904 3.324479 0.000000 34 H 9.832402 2.600307 1.779572 0.000000 35 H 8.272706 3.058828 4.255729 4.717509 0.000000 36 H 10.003876 2.497818 4.736517 4.539446 1.776682 37 H 9.097515 2.479706 4.891968 4.857302 1.774824 38 H 8.616374 4.034447 2.553445 3.474545 3.463096 39 H 10.468851 4.281092 4.507414 4.623636 3.497835 40 H 13.900868 4.514718 6.141014 4.682638 6.493104 41 H 12.953324 5.773601 6.576037 6.170918 5.545541 42 H 11.793930 4.750607 3.640971 2.545052 6.731798 43 H 6.630688 5.161706 4.657614 5.256099 5.931005 44 H 11.101232 6.907144 4.770758 5.186334 7.115284 45 H 4.585070 6.837380 5.980123 7.034214 6.638013 46 H 4.601958 5.569597 4.236805 5.782668 3.917242 47 H 2.672988 8.953392 7.704787 9.042273 8.149811 48 H 2.675109 8.045863 6.467260 8.129201 6.150777 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967257 4.805644 0.000000 39 H 3.106244 4.656204 2.418269 0.000000 40 H 5.015844 6.213958 6.027256 4.947687 0.000000 41 H 4.496413 6.265195 4.757428 2.498572 4.295687 42 H 6.249178 7.040886 4.525800 5.268849 4.283325 43 H 6.834172 5.632805 6.630835 8.308549 9.340966 44 H 7.179363 8.307598 3.721487 4.599599 6.795820 45 H 7.954380 6.669043 7.476428 9.284415 11.194598 46 H 5.593446 5.068568 4.187268 5.924882 9.419254 47 H 9.702692 8.500467 8.802340 10.710308 13.280716 48 H 7.897171 7.324763 6.270326 7.989295 11.843381 41 42 43 44 45 41 H 0.000000 42 H 6.057124 0.000000 43 H 10.454115 7.573252 0.000000 44 H 5.576959 4.162660 9.346150 0.000000 45 H 11.632316 9.326069 2.300761 10.309521 0.000000 46 H 8.412640 7.795808 4.762626 7.313312 4.292192 47 H 13.167645 11.193273 4.724820 11.461003 2.458075 48 H 10.446743 9.977418 6.318531 8.880093 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483002 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832818 0.0629469 0.0598730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0756726822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0334891697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= -0.000001 -0.000005 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1329 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000001252 -0.000000615 2 9 0.000000030 -0.000000987 -0.000000425 3 9 -0.000000014 0.000000719 -0.000000375 4 8 -0.000000211 0.000000609 0.000000099 5 7 0.000000389 -0.000000620 0.000001428 6 7 0.000000131 -0.000000173 -0.000000782 7 7 -0.000000466 -0.000000119 0.000001393 8 7 -0.000000318 -0.000000450 0.000001712 9 7 0.000000244 0.000001051 0.000000389 10 6 0.000000203 -0.000000049 -0.000000015 11 6 -0.000000076 -0.000000310 -0.000000680 12 6 -0.000000110 -0.000000646 0.000000594 13 6 0.000000024 0.000000251 -0.000000076 14 6 -0.000000023 0.000000501 -0.000001335 15 6 0.000000147 -0.000000506 -0.000000932 16 6 0.000000075 -0.000000249 -0.000000327 17 6 -0.000000188 0.000000916 -0.000000225 18 6 -0.000000113 -0.000000380 -0.000000500 19 6 -0.000000072 -0.000000172 -0.000000414 20 6 0.000000182 0.000001234 -0.000000122 21 6 0.000000135 -0.000000574 0.000001497 22 6 0.000000089 -0.000001622 -0.000000676 23 6 -0.000000055 0.000000587 -0.000000241 24 6 -0.000000142 -0.000000163 -0.000000359 25 6 0.000000218 0.000000859 0.000002330 26 6 0.000000034 -0.000000864 -0.000000251 27 6 -0.000000026 0.000000439 -0.000000015 28 6 0.000000317 -0.000000217 -0.000000354 29 6 0.000000072 0.000000787 0.000000209 30 6 0.000000180 0.000000376 0.000000098 31 6 -0.000000673 0.000000389 0.000000631 32 1 -0.000000046 -0.000000497 -0.000001126 33 1 -0.000000032 -0.000000548 0.000000618 34 1 0.000000109 -0.000001153 0.000000385 35 1 0.000000010 0.000000928 -0.000001150 36 1 0.000000006 0.000000743 -0.000001375 37 1 -0.000000006 0.000000324 -0.000001829 38 1 0.000000118 0.000000774 0.000000743 39 1 -0.000000060 0.000001277 0.000000094 40 1 0.000000010 -0.000000564 -0.000000501 41 1 -0.000000042 0.000001667 -0.000000036 42 1 0.000000090 -0.000001235 0.000001212 43 1 0.000000037 -0.000001775 -0.000000724 44 1 -0.000000033 0.000000595 0.000002480 45 1 0.000000006 -0.000001220 -0.000000767 46 1 -0.000000009 0.000000720 0.000000106 47 1 -0.000000040 -0.000000673 -0.000000305 48 1 -0.000000059 0.000001273 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002480 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000099 Search for a local minimum. Step number 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= 1.55D-11 DEPred=-6.97D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00263 0.00368 0.00387 0.00496 0.00566 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01697 Eigenvalues --- 0.01787 0.01845 0.01974 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02253 0.02277 Eigenvalues --- 0.02285 0.02294 0.02367 0.02436 0.02497 Eigenvalues --- 0.02527 0.03047 0.03458 0.03910 0.04815 Eigenvalues --- 0.05046 0.05158 0.05430 0.05604 0.05686 Eigenvalues --- 0.05775 0.06224 0.06496 0.06994 0.08036 Eigenvalues --- 0.08286 0.08463 0.09250 0.09997 0.12379 Eigenvalues --- 0.13507 0.14304 0.15277 0.15685 0.15735 Eigenvalues --- 0.15915 0.15975 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16045 0.16135 0.16560 0.16937 Eigenvalues --- 0.17666 0.19279 0.20992 0.21739 0.21925 Eigenvalues --- 0.22499 0.22802 0.22901 0.23616 0.23821 Eigenvalues --- 0.24243 0.24297 0.24553 0.24887 0.25299 Eigenvalues --- 0.25672 0.25908 0.26529 0.27040 0.27241 Eigenvalues --- 0.28363 0.29257 0.29898 0.31401 0.31461 Eigenvalues --- 0.32490 0.33154 0.34011 0.34099 0.34434 Eigenvalues --- 0.34574 0.34650 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35777 0.35963 0.36147 0.36364 0.36786 Eigenvalues --- 0.37642 0.39008 0.41808 0.42569 0.42917 Eigenvalues --- 0.43040 0.44019 0.44291 0.45992 0.46320 Eigenvalues --- 0.46816 0.47201 0.47552 0.47860 0.48606 Eigenvalues --- 0.48955 0.49592 0.49832 0.51142 0.51693 Eigenvalues --- 0.53198 0.53596 0.55245 0.56350 0.61206 Eigenvalues --- 0.63876 0.68613 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.79856219D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50012 0.49988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 -0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87699 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26942 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 0.00000 -0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 0.00000 2.14703 A28 2.10511 0.00000 -0.00000 0.00000 -0.00000 2.10511 A29 2.03105 -0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 -0.00000 0.00000 0.00000 1.89346 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0.00000 0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 -0.00000 0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 -0.00000 0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 -0.00000 0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 -0.00000 0.00000 2.15511 A69 2.10733 -0.00000 -0.00000 0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 -0.00000 -0.00000 -0.00000 2.10064 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -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 0.000234 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.350733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719637 2.594777 2 9 0 -3.548517 -0.954887 1.778508 3 9 0 -6.994515 -0.945104 -1.383049 4 8 0 -0.814690 0.222636 -1.277997 5 7 0 -2.097993 2.014388 0.698622 6 7 0 1.549823 -1.063077 0.252814 7 7 0 -1.832722 2.723095 -0.422857 8 7 0 -3.638197 3.568424 0.633440 9 7 0 8.612186 1.019572 -1.665230 10 6 0 -1.509667 -0.228764 -0.144011 11 6 0 -0.881535 -1.592027 0.276927 12 6 0 -1.347364 0.810990 0.992426 13 6 0 -2.997371 -0.431829 -0.467398 14 6 0 -0.813209 -2.562866 -0.906250 15 6 0 0.483079 -1.423703 0.893568 16 6 0 -3.942582 -0.781229 0.494737 17 6 0 -3.470295 -0.266390 -1.769015 18 6 0 2.649750 -0.992328 1.080795 19 6 0 -5.287163 -0.959133 0.221146 20 6 0 -4.810801 -0.435664 -2.096727 21 6 0 -3.181713 2.524937 1.303446 22 6 0 2.404308 -1.311023 2.387677 23 6 0 -5.698464 -0.778926 -1.090312 24 6 0 3.943172 -0.575759 0.505410 25 6 0 -2.782908 3.642512 -0.414522 26 6 0 5.141588 -0.713917 1.215417 27 6 0 3.975191 -0.026317 -0.781574 28 6 0 6.343832 -0.303464 0.662335 29 6 0 5.172834 0.385525 -1.344685 30 6 0 6.363311 0.250324 -0.622632 31 6 0 7.607186 0.675736 -1.200176 32 1 0 -1.539498 -2.010865 1.044087 33 1 0 -0.290359 1.069797 1.080988 34 1 0 -1.705054 0.422708 1.945157 35 1 0 -0.146052 -2.170432 -1.674235 36 1 0 -1.805626 -2.709174 -1.339322 37 1 0 -0.434438 -3.531905 -0.572768 38 1 0 -0.993032 1.173830 -1.371664 39 1 0 -2.753550 -0.004730 -2.537697 40 1 0 -5.985370 -1.226485 1.003809 41 1 0 -5.166808 -0.304904 -3.111233 42 1 0 -3.589853 2.111595 2.214418 43 1 0 3.087505 -1.315963 3.223801 44 1 0 -2.853535 4.391718 -1.189493 45 1 0 5.144372 -1.157784 2.205058 46 1 0 3.046734 0.073212 -1.331532 47 1 0 7.268800 -0.414829 1.216645 48 1 0 5.191353 0.812931 -2.340851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441139 0.000000 3 F 8.740257 4.676584 0.000000 4 O 4.606230 4.266449 6.290063 0.000000 5 N 5.064220 3.476602 6.088339 2.960450 0.000000 6 N 2.560556 5.322829 8.700326 3.096346 4.793339 7 N 5.959164 4.617089 6.404823 2.831951 1.352904 8 N 7.145764 4.666858 5.975201 4.777037 2.188951 9 N 9.352724 12.792205 15.732409 9.468423 11.012965 10 C 3.850624 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126258 6.367303 2.390660 3.829337 12 C 3.656264 2.929388 6.373151 2.405144 1.448424 13 C 5.007403 2.370958 4.132677 2.418573 2.855251 14 C 3.925577 4.156373 6.407264 2.810199 5.017722 15 C 1.747183 4.154115 7.831120 3.018332 4.303534 16 C 5.225515 1.354072 3.587092 3.732833 3.355525 17 C 6.241868 3.614563 3.609674 2.744537 3.629654 18 C 2.536185 6.237525 9.954125 4.363757 5.632714 19 C 6.530947 2.334156 2.342795 4.862820 4.386412 20 C 7.387508 4.108576 2.353183 4.131899 4.601745 21 C 5.927736 3.531205 5.813424 4.191328 1.341984 22 C 1.717087 5.994501 10.133614 5.113826 5.846536 23 C 7.486021 3.589340 1.339051 4.988948 4.895536 24 C 3.984185 7.608542 11.105660 5.143464 6.575855 25 C 7.091271 5.150885 6.302531 4.039186 2.087819 26 C 4.712210 8.711662 12.413317 6.524682 7.753854 27 C 4.967136 8.001402 11.024535 4.821967 6.575638 28 C 6.085796 9.976410 13.509507 7.435462 8.754323 29 C 6.286282 9.360181 12.239952 5.990110 7.726139 30 C 6.763714 10.269486 13.432750 7.207910 8.743644 31 C 8.195604 11.661097 14.692522 8.434414 9.979375 32 H 2.780066 2.385502 6.064985 3.302415 4.078471 33 H 3.339719 3.898907 7.421389 2.560744 2.075090 34 H 3.322090 2.307356 6.397363 3.349850 2.059537 35 H 4.385159 4.997575 6.963308 2.516120 5.191651 36 H 4.794243 3.979454 5.480731 3.095356 5.152740 37 H 3.836569 4.676217 7.098077 3.839077 5.928339 38 H 5.209710 4.580995 6.364574 0.972290 2.492701 39 H 6.446259 4.490478 4.494808 2.323299 3.870445 40 H 6.937743 2.571416 2.606653 5.834597 5.070315 41 H 8.340397 5.191427 2.595570 4.751841 5.414032 42 H 5.801088 3.097585 5.820386 4.844239 2.129021 43 H 2.454606 6.801179 11.090884 6.153096 6.660117 44 H 8.040580 6.154528 6.757725 4.641764 3.128502 45 H 4.447790 8.705712 12.659870 7.039009 8.048843 46 H 4.889550 7.363875 10.092883 3.864684 5.861562 47 H 6.789964 10.845354 14.507989 8.483655 9.690524 48 H 7.106671 9.822404 12.349229 6.127859 7.988521 6 7 8 9 10 6 N 0.000000 7 N 5.121840 0.000000 8 N 6.965001 2.256122 0.000000 9 N 7.608764 10.655589 12.722123 0.000000 10 C 3.195940 2.982548 4.421957 10.311371 0.000000 11 C 2.488346 4.473783 5.861445 10.036093 1.558918 12 C 3.528859 2.427909 3.602808 10.310154 1.548845 13 C 4.646951 3.363323 4.198158 11.761088 1.535929 14 C 3.029309 5.405040 6.924155 10.111774 2.552272 15 C 1.295592 4.928676 6.478728 8.865632 2.544698 16 C 5.504950 4.192109 4.362496 12.865867 2.575323 17 C 5.470291 3.664807 4.528331 12.151165 2.546784 18 C 1.378549 6.013143 7.780673 6.865788 4.402719 19 C 6.837849 5.089863 4.836098 14.165648 3.864744 20 C 6.809664 4.652801 4.986134 13.508534 3.841014 21 C 6.030349 2.199810 1.321419 12.254600 3.531818 22 C 2.312847 6.490426 7.962300 7.771453 4.785387 23 C 7.377153 5.258670 5.110330 14.434674 4.329455 24 C 2.455484 6.716030 8.641053 5.390404 5.502328 25 C 6.431210 1.322214 1.354708 11.759772 4.084250 26 C 3.734875 7.945941 9.785794 4.831994 6.806072 27 C 2.833238 6.435821 8.537453 4.834921 5.525499 28 C 4.871062 8.785996 10.706692 3.509047 7.895139 29 C 4.216238 7.442567 9.574868 3.511966 6.817242 30 C 5.065678 8.563262 10.612147 2.595417 7.902050 31 C 6.467325 9.690601 11.755358 1.159536 9.222289 32 H 3.326908 4.964704 5.975085 10.935293 2.142044 33 H 2.936204 2.715479 4.201364 9.316627 2.161851 34 H 3.958006 3.303872 3.918312 10.946990 2.197093 35 H 2.795666 5.325168 7.103162 9.321102 2.823315 36 H 4.062459 5.509101 6.830691 11.069805 2.769259 37 H 3.273222 6.411138 7.882492 10.185814 3.500098 38 H 3.756168 2.001383 4.092850 9.610942 1.934247 39 H 5.236990 3.572324 4.858615 11.445101 2.706874 40 H 7.574287 5.905849 5.351406 15.008571 4.727034 41 H 7.550151 5.245215 5.600170 13.917825 4.710083 42 H 6.351590 3.227485 2.150390 12.850444 3.920030 43 H 3.354874 7.336261 8.706450 7.738181 5.801565 44 H 7.157137 2.100975 2.148626 11.960788 4.924213 45 H 4.091577 8.405176 10.096561 5.634336 7.117404 46 H 2.458058 5.626425 7.795250 5.655193 4.718282 47 H 5.835743 9.765871 11.626222 3.488179 8.885241 48 H 4.848428 7.527619 9.715972 3.493030 7.128458 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082933 0.000000 15 C 1.506900 2.890354 3.866468 2.493471 0.000000 16 C 3.174089 3.085127 1.393272 3.863932 4.489801 17 C 3.555962 3.645975 1.394717 3.616389 4.904884 18 C 3.670942 4.385965 5.882265 4.290340 2.217116 19 C 4.451205 4.387507 2.448527 4.884593 5.827835 20 C 4.733978 4.805456 2.437880 4.682197 6.159809 21 C 4.826381 2.529661 3.451425 6.031443 5.402820 22 C 3.915481 4.530421 6.172728 4.771737 2.436427 23 C 5.072799 5.079143 2.793636 5.204041 6.524032 24 C 4.935869 5.490904 7.009865 5.344580 3.583563 25 C 5.611927 3.472435 4.080325 6.529030 6.168007 26 C 6.158721 6.669450 8.315894 6.586325 4.723250 27 C 5.211492 5.672544 6.991407 5.420183 4.117479 28 C 7.349480 7.778526 9.410146 7.667371 5.971334 29 C 6.572345 6.939459 8.257721 6.687147 5.502444 30 C 7.529359 7.897928 9.386789 7.713424 6.299076 31 C 8.909711 9.220074 10.687389 9.026515 7.716496 32 H 1.094018 2.828860 2.627420 2.153141 2.111452 33 H 2.842764 1.091827 3.461256 4.173575 2.617418 34 H 2.742323 1.089220 2.867182 4.223691 3.050082 35 H 2.163913 4.176495 3.550946 1.090368 2.747185 36 H 2.171226 4.247188 2.714186 1.092635 3.446216 37 H 2.164487 4.705741 4.023704 1.092572 2.726993 38 H 3.221839 2.417876 2.722722 3.769859 3.749314 39 H 3.734442 3.886453 2.127910 3.601472 4.925731 40 H 5.168280 5.065820 3.424042 5.673226 6.472394 41 H 5.612476 5.716064 3.422344 5.377190 7.015082 42 H 4.980529 2.865936 3.743284 6.268883 5.552634 43 H 4.951116 5.401021 7.171635 5.816155 3.496374 44 H 6.468723 4.455439 4.879418 7.253234 7.020774 45 H 6.341751 6.891240 8.599826 6.866386 4.849574 46 H 4.559765 5.025256 6.126418 4.693498 3.710007 47 H 8.288355 8.705814 10.403392 8.627840 6.867913 48 H 7.036800 7.339316 8.492024 7.036252 6.134480 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621696 6.789945 0.000000 19 C 1.383619 2.782380 7.983401 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487645 4.161106 6.813714 4.212248 4.793774 22 C 6.644314 7.271884 1.367388 7.998525 8.540136 23 C 2.365483 2.384967 8.628553 1.386205 1.385151 24 C 7.888437 7.760683 1.475649 9.242665 9.133608 25 C 4.662733 4.193647 7.295991 5.277357 4.855275 26 C 9.112960 9.125329 2.510954 10.478909 10.492748 27 C 8.055432 7.514514 2.481610 9.363054 8.893303 28 C 10.298866 10.110881 3.780990 11.657812 11.491551 29 C 9.372064 8.678060 3.761301 10.661682 10.045541 30 C 10.417487 9.913677 4.270408 11.743436 11.291781 31 C 11.764039 11.132014 5.706263 13.075059 12.499816 32 H 2.754742 3.832063 4.311446 3.978488 4.800770 33 H 4.136269 4.474361 3.591184 5.461129 5.727014 34 H 2.925698 4.169652 4.659804 4.208705 5.169071 35 H 4.587806 3.832095 4.098125 5.611661 4.994778 36 H 3.412818 2.987131 5.353028 4.197475 3.843642 37 H 4.583978 4.616386 4.323879 5.549630 5.573303 38 H 4.000694 2.892914 4.896597 5.052339 4.206132 39 H 3.348493 1.083079 6.577574 3.865396 2.147660 40 H 2.151835 3.864704 8.638638 1.082374 3.408568 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383807 4.640780 7.060600 4.035265 5.154145 43 H 7.560148 8.308703 2.211073 8.903838 9.563795 44 H 5.548156 4.734365 8.026725 6.045167 5.287493 45 H 9.254173 9.528920 2.741255 10.620371 10.868867 46 H 7.274329 6.540518 2.666889 8.539928 7.911089 47 H 11.240573 11.147392 4.656993 12.607121 12.525799 48 H 9.695910 8.747347 4.628863 10.931758 10.082742 21 22 23 24 25 21 C 0.000000 22 C 6.862491 0.000000 23 C 4.793707 8.833711 0.000000 24 C 7.811221 2.540009 9.774904 0.000000 25 C 2.087925 7.700457 5.339127 7.992511 0.000000 26 C 8.931700 3.037010 11.082749 1.399785 9.188732 27 C 7.878926 3.763283 9.707797 1.399728 7.698502 28 C 9.957253 4.417220 12.178453 2.421144 10.001386 29 C 9.021537 4.947074 10.936442 2.420535 8.646791 30 C 9.999556 5.212819 12.114640 2.794989 9.757232 31 C 11.228892 6.624941 13.385381 4.230870 10.833885 32 H 4.830905 4.224762 4.834287 5.692923 5.969446 33 H 3.244511 3.825829 6.113912 4.578420 3.881780 34 H 2.647958 4.482020 5.158034 5.913736 4.134850 35 H 6.334692 4.872581 5.753828 4.900570 6.506167 36 H 6.022770 5.793867 4.352246 6.403373 6.492631 37 H 6.910357 4.664228 5.962945 5.391172 7.550670 38 H 3.711068 5.643497 5.102303 5.563325 3.195961 39 H 4.619190 7.250462 3.371471 7.377849 4.220321 40 H 4.692915 8.503466 2.160548 9.962319 5.997880 41 H 5.606960 9.411275 2.142773 9.805367 5.342035 42 H 1.080417 6.904657 4.870584 8.178572 3.147411 43 H 7.598906 1.079762 9.802715 2.944438 8.502095 44 H 3.131663 8.541799 5.902458 8.587419 1.080221 45 H 9.148717 2.750415 11.338875 2.161120 9.630514 46 H 7.193582 4.020116 8.789926 2.144556 6.896777 47 H 10.856472 5.083087 13.175908 3.404638 10.961732 48 H 9.290861 5.885387 11.076370 3.404059 8.677909 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454352 2.455845 1.435882 32 H 6.807961 6.138669 8.075137 7.516935 8.387212 33 H 5.718894 4.781790 6.787754 6.016526 6.917021 34 H 6.978606 6.316793 8.182758 7.624290 8.468871 35 H 6.199247 4.730614 7.145889 5.910336 7.024083 36 H 7.666259 6.397394 8.729705 7.633879 8.718017 37 H 6.498517 5.637159 7.608761 6.883575 7.779276 38 H 6.920270 5.145075 7.755587 6.216113 7.451825 39 H 8.770519 6.954163 9.648409 8.025156 9.319317 40 H 11.140767 10.190229 12.368419 11.516055 12.542576 41 H 11.187056 9.438277 12.113408 10.512164 11.808686 42 H 9.231444 8.412878 10.340191 9.614115 10.515638 43 H 2.935187 4.300489 4.264965 5.302332 5.289538 44 H 9.786373 8.143521 10.491214 8.971972 10.120412 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229836 3.324484 0.000000 34 H 9.832342 2.600311 1.779572 0.000000 35 H 8.272732 3.058828 4.255721 4.717506 0.000000 36 H 10.003900 2.497818 4.736513 4.539450 1.776682 37 H 9.097559 2.479705 4.891965 4.857301 1.774825 38 H 8.616337 4.034446 2.553443 3.474544 3.463093 39 H 10.468851 4.281083 4.507416 4.623637 3.497839 40 H 13.900848 4.514715 6.141012 4.682636 6.493119 41 H 12.953329 5.773592 6.576039 6.170919 5.545553 42 H 11.793846 4.750611 3.640971 2.545054 6.731801 43 H 6.630682 5.161705 4.657624 5.256095 5.931000 44 H 11.101141 6.907145 4.770756 5.186336 7.115284 45 H 4.585070 6.837376 5.980129 7.034212 6.637993 46 H 4.601957 5.569602 4.236699 5.782588 3.917303 47 H 2.672987 8.953392 7.704765 9.042249 8.149808 48 H 2.675109 8.045868 6.467157 8.129119 6.150831 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967250 4.805642 0.000000 39 H 3.106233 4.656199 2.418275 0.000000 40 H 5.015863 6.213968 6.027256 4.947688 0.000000 41 H 4.496413 6.265195 4.757432 2.498573 4.295687 42 H 6.249187 7.040890 4.525799 5.268854 4.283323 43 H 6.834169 5.632798 6.630848 8.308556 9.340955 44 H 7.179362 8.307598 3.721487 4.599609 6.795820 45 H 7.954365 6.669024 7.476436 9.284418 11.194591 46 H 5.593490 5.068643 4.187204 5.924880 9.419232 47 H 9.702691 8.500473 8.802333 10.710311 13.280705 48 H 7.897216 7.324837 6.270263 7.989293 11.843357 41 42 43 44 45 41 H 0.000000 42 H 6.057129 0.000000 43 H 10.454118 7.573249 0.000000 44 H 5.576969 4.162660 9.346162 0.000000 45 H 11.632317 9.326071 2.300774 10.309533 0.000000 46 H 8.412644 7.795707 4.762618 7.313197 4.292191 47 H 13.167649 11.193244 4.724823 11.460981 2.458077 48 H 10.446749 9.977303 6.318522 8.879954 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832811 0.0629473 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0767879179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0346043942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3610 233. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 -0.000001380 -0.000000777 2 9 0.000000027 -0.000000982 -0.000000430 3 9 -0.000000011 0.000000733 -0.000000369 4 8 -0.000000058 0.000000610 0.000000159 5 7 0.000000040 -0.000000449 0.000001367 6 7 -0.000000039 -0.000000245 -0.000000563 7 7 -0.000000070 0.000000135 0.000001442 8 7 -0.000000046 -0.000000489 0.000001981 9 7 0.000000048 0.000000946 0.000000476 10 6 0.000000068 0.000000016 -0.000000040 11 6 -0.000000009 -0.000000227 -0.000000756 12 6 -0.000000007 -0.000000609 0.000000549 13 6 -0.000000003 0.000000234 -0.000000103 14 6 -0.000000003 0.000000505 -0.000001339 15 6 0.000000202 -0.000000426 -0.000000876 16 6 0.000000005 -0.000000280 -0.000000320 17 6 -0.000000071 0.000000935 -0.000000105 18 6 -0.000000135 -0.000000487 -0.000000651 19 6 0.000000002 -0.000000147 -0.000000401 20 6 0.000000022 0.000001153 -0.000000128 21 6 0.000000012 -0.000000617 0.000001459 22 6 0.000000068 -0.000001427 -0.000000617 23 6 -0.000000032 0.000000579 -0.000000271 24 6 -0.000000029 -0.000000238 -0.000000318 25 6 -0.000000007 0.000000440 0.000002167 26 6 0.000000092 -0.000000743 -0.000000336 27 6 -0.000000027 0.000000450 -0.000000056 28 6 0.000000095 -0.000000314 -0.000000258 29 6 0.000000040 0.000000746 0.000000228 30 6 0.000000062 0.000000362 0.000000092 31 6 -0.000000235 0.000000574 0.000000431 32 1 -0.000000008 -0.000000562 -0.000001053 33 1 0.000000008 -0.000000582 0.000000635 34 1 0.000000050 -0.000001085 0.000000317 35 1 -0.000000016 0.000000900 -0.000001124 36 1 -0.000000008 0.000000726 -0.000001396 37 1 -0.000000008 0.000000310 -0.000001856 38 1 0.000000020 0.000000767 0.000000714 39 1 -0.000000036 0.000001349 0.000000081 40 1 0.000000019 -0.000000573 -0.000000533 41 1 -0.000000042 0.000001680 -0.000000048 42 1 0.000000062 -0.000001219 0.000001201 43 1 0.000000069 -0.000001772 -0.000000674 44 1 -0.000000012 0.000000615 0.000002486 45 1 0.000000013 -0.000001210 -0.000000662 46 1 -0.000000015 0.000000704 0.000000079 47 1 -0.000000012 -0.000000662 -0.000000265 48 1 -0.000000046 0.000001255 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002486 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000037 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= 1.27D-11 DEPred=-5.35D-11 R=-2.38D-01 Trust test=-2.38D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00263 0.00368 0.00387 0.00496 0.00566 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01697 Eigenvalues --- 0.01787 0.01845 0.01974 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02253 0.02277 Eigenvalues --- 0.02285 0.02294 0.02367 0.02436 0.02497 Eigenvalues --- 0.02527 0.03047 0.03458 0.03910 0.04815 Eigenvalues --- 0.05046 0.05158 0.05430 0.05604 0.05686 Eigenvalues --- 0.05775 0.06224 0.06496 0.06994 0.08036 Eigenvalues --- 0.08286 0.08463 0.09250 0.09997 0.12379 Eigenvalues --- 0.13507 0.14304 0.15277 0.15685 0.15735 Eigenvalues --- 0.15915 0.15975 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16045 0.16135 0.16560 0.16937 Eigenvalues --- 0.17666 0.19279 0.20992 0.21739 0.21925 Eigenvalues --- 0.22499 0.22802 0.22901 0.23616 0.23821 Eigenvalues --- 0.24243 0.24297 0.24553 0.24887 0.25299 Eigenvalues --- 0.25672 0.25908 0.26529 0.27040 0.27241 Eigenvalues --- 0.28363 0.29257 0.29898 0.31401 0.31461 Eigenvalues --- 0.32490 0.33154 0.34011 0.34099 0.34434 Eigenvalues --- 0.34574 0.34650 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35777 0.35963 0.36147 0.36364 0.36786 Eigenvalues --- 0.37642 0.39008 0.41808 0.42569 0.42917 Eigenvalues --- 0.43040 0.44019 0.44291 0.45992 0.46320 Eigenvalues --- 0.46816 0.47201 0.47552 0.47860 0.48606 Eigenvalues --- 0.48955 0.49592 0.49832 0.51142 0.51693 Eigenvalues --- 0.53198 0.53596 0.55245 0.56350 0.61206 Eigenvalues --- 0.63876 0.68613 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.78560907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62614955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 -0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 -0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 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0.00000 0.00000 1.87700 A3 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 0.00000 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0.00000 2.11217 A59 2.24925 0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A66 2.00485 -0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 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-0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.506189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749455 -1.719660 2.594773 2 9 0 -3.548510 -0.954873 1.778515 3 9 0 -6.994523 -0.945088 -1.383026 4 8 0 -0.814691 0.222617 -1.278009 5 7 0 -2.097976 2.014386 0.698607 6 7 0 1.549819 -1.063086 0.252813 7 7 0 -1.832704 2.723086 -0.422877 8 7 0 -3.638172 3.568430 0.633421 9 7 0 8.612172 1.019621 -1.665209 10 6 0 -1.509666 -0.228774 -0.144018 11 6 0 -0.881538 -1.592037 0.276925 12 6 0 -1.347352 0.810985 0.992413 13 6 0 -2.997372 -0.431833 -0.467396 14 6 0 -0.813216 -2.562880 -0.906249 15 6 0 0.483076 -1.423717 0.893565 16 6 0 -3.942580 -0.781221 0.494745 17 6 0 -3.470300 -0.266399 -1.769012 18 6 0 2.649746 -0.992340 1.080793 19 6 0 -5.287164 -0.959117 0.221161 20 6 0 -4.810809 -0.435666 -2.096717 21 6 0 -3.181691 2.524944 1.303431 22 6 0 2.404306 -1.311044 2.387674 23 6 0 -5.698470 -0.778916 -1.090297 24 6 0 3.943167 -0.575761 0.505411 25 6 0 -2.782885 3.642509 -0.414543 26 6 0 5.141585 -0.713934 1.215411 27 6 0 3.975181 -0.026293 -0.781562 28 6 0 6.343827 -0.303468 0.662334 29 6 0 5.172822 0.385562 -1.344668 30 6 0 6.363301 0.250347 -0.622621 31 6 0 7.607173 0.675772 -1.200160 32 1 0 -1.539503 -2.010870 1.044087 33 1 0 -0.290345 1.069788 1.080969 34 1 0 -1.705040 0.422711 1.945148 35 1 0 -0.146057 -2.170453 -1.674234 36 1 0 -1.805635 -2.709185 -1.339321 37 1 0 -0.434452 -3.531920 -0.572763 38 1 0 -0.993027 1.173811 -1.371679 39 1 0 -2.753557 -0.004747 -2.537699 40 1 0 -5.985369 -1.226461 1.003829 41 1 0 -5.166820 -0.304910 -3.111223 42 1 0 -3.589830 2.111608 2.214406 43 1 0 3.087504 -1.315986 3.223797 44 1 0 -2.853511 4.391712 -1.189518 45 1 0 5.144372 -1.157822 2.205043 46 1 0 3.046722 0.073247 -1.331514 47 1 0 7.268797 -0.414845 1.216639 48 1 0 5.191338 0.812989 -2.340825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441136 0.000000 3 F 8.740254 4.676584 0.000000 4 O 4.606238 4.266449 6.290062 0.000000 5 N 5.064229 3.476600 6.088337 2.960450 0.000000 6 N 2.560556 5.322823 8.700326 3.096345 4.793326 7 N 5.959174 4.617088 6.404824 2.831951 1.352905 8 N 7.145773 4.666856 5.975198 4.777036 2.188951 9 N 9.352722 12.792187 15.732407 9.468415 11.012921 10 C 3.850629 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126258 6.367304 2.390661 3.829337 12 C 3.656272 2.929387 6.373150 2.405145 1.448424 13 C 5.007404 2.370958 4.132677 2.418573 2.855251 14 C 3.925572 4.156378 6.407270 2.810196 5.017722 15 C 1.747183 4.154111 7.831120 3.018335 4.303532 16 C 5.225513 1.354072 3.587092 3.732832 3.355524 17 C 6.241869 3.614563 3.609674 2.744537 3.629655 18 C 2.536185 6.237516 9.954123 4.363759 5.632702 19 C 6.530944 2.334156 2.342795 4.862820 4.386410 20 C 7.387507 4.108576 2.353183 4.131898 4.601745 21 C 5.927744 3.531202 5.813421 4.191328 1.341984 22 C 1.717087 5.994494 10.133611 5.113832 5.846535 23 C 7.486019 3.589340 1.339051 4.988948 4.895535 24 C 3.984185 7.608531 11.105658 5.143462 6.575833 25 C 7.091281 5.150884 6.302531 4.039186 2.087819 26 C 4.712210 8.711653 12.413316 6.524683 7.753841 27 C 4.967135 8.001386 11.024533 4.821959 6.575598 28 C 6.085796 9.976398 13.509506 7.435460 8.754301 29 C 6.286281 9.360164 12.239950 5.990100 7.726094 30 C 6.763713 10.269470 13.432749 7.207903 8.743608 31 C 8.195603 11.661080 14.692520 8.434406 9.979334 32 H 2.780065 2.385504 6.064982 3.302415 4.078472 33 H 3.339731 3.898905 7.421388 2.560745 2.075090 34 H 3.322095 2.307355 6.397362 3.349850 2.059537 35 H 4.385154 4.997580 6.963318 2.516118 5.191651 36 H 4.794240 3.979463 5.480739 3.095350 5.152740 37 H 3.836562 4.676221 7.098081 3.839076 5.928339 38 H 5.209718 4.580995 6.364575 0.972290 2.492701 39 H 6.446262 4.490478 4.494808 2.323299 3.870447 40 H 6.937738 2.571416 2.606653 5.834597 5.070314 41 H 8.340397 5.191427 2.595570 4.751841 5.414032 42 H 5.801094 3.097581 5.820381 4.844238 2.129021 43 H 2.454607 6.801171 11.090881 6.153103 6.660117 44 H 8.040590 6.154527 6.757726 4.641763 3.128502 45 H 4.447791 8.705706 12.659868 7.039012 8.048842 46 H 4.889548 7.363858 10.092881 3.864671 5.861512 47 H 6.789964 10.845344 14.507988 8.483655 9.690508 48 H 7.106669 9.822385 12.349227 6.127846 7.988466 6 7 8 9 10 6 N 0.000000 7 N 5.121828 0.000000 8 N 6.964987 2.256122 0.000000 9 N 7.608765 10.655544 12.722069 0.000000 10 C 3.195934 2.982548 4.421957 10.311358 0.000000 11 C 2.488347 4.473783 5.861445 10.036093 1.558918 12 C 3.528846 2.427909 3.602809 10.310121 1.548845 13 C 4.646948 3.363324 4.198157 11.761079 1.535929 14 C 3.029314 5.405039 6.924155 10.111789 2.552272 15 C 1.295592 4.928675 6.478726 8.865632 2.544698 16 C 5.504946 4.192109 4.362494 12.865855 2.575323 17 C 5.470291 3.664809 4.528331 12.151162 2.546785 18 C 1.378549 6.013134 7.780660 6.865787 4.402715 19 C 6.837846 5.089863 4.836095 14.165639 3.864744 20 C 6.809665 4.652803 4.986133 13.508534 3.841014 21 C 6.030336 2.199810 1.321419 12.254551 3.531818 22 C 2.312847 6.490428 7.962299 7.771451 4.785388 23 C 7.377153 5.258671 5.110327 14.434671 4.329455 24 C 2.455485 6.716010 8.641030 5.390403 5.502321 25 C 6.431198 1.322215 1.354708 11.759720 4.084250 26 C 3.734874 7.945930 9.785779 4.831993 6.806068 27 C 2.833240 6.435780 8.537409 4.834920 5.525486 28 C 4.871061 8.785976 10.706668 3.509047 7.895133 29 C 4.216239 7.442520 9.574816 3.511966 6.817229 30 C 5.065679 8.563226 10.612106 2.595417 7.902039 31 C 6.467325 9.690560 11.755309 1.159536 9.222277 32 H 3.326909 4.964705 5.975085 10.935294 2.142043 33 H 2.936187 2.715478 4.201364 9.316588 2.161851 34 H 3.957991 3.303872 3.918313 10.946956 2.197093 35 H 2.795670 5.325167 7.103163 9.321117 2.823316 36 H 4.062462 5.509099 6.830692 11.069819 2.769257 37 H 3.273232 6.411138 7.882492 10.185841 3.500098 38 H 3.756161 2.001383 4.092849 9.610919 1.934247 39 H 5.236992 3.572327 4.858615 11.445102 2.706874 40 H 7.574284 5.905848 5.351403 15.008559 4.727034 41 H 7.550153 5.245217 5.600169 13.917829 4.710083 42 H 6.351576 3.227485 2.150390 12.850397 3.920030 43 H 3.354874 7.336265 8.706450 7.738178 5.801566 44 H 7.157125 2.100975 2.148626 11.960734 4.924213 45 H 4.091575 8.405177 10.096560 5.634336 7.117403 46 H 2.458061 5.626372 7.795196 5.655193 4.718266 47 H 5.835742 9.765856 11.626203 3.488179 8.885236 48 H 4.848429 7.527560 9.715906 3.493030 7.128441 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082936 0.000000 15 C 1.506900 2.890352 3.866467 2.493471 0.000000 16 C 3.174090 3.085126 1.393272 3.863937 4.489799 17 C 3.555962 3.645975 1.394717 3.616391 4.904884 18 C 3.670942 4.385953 5.882262 4.290343 2.217115 19 C 4.451206 4.387506 2.448527 4.884599 5.827834 20 C 4.733978 4.805456 2.437880 4.682201 6.159810 21 C 4.826381 2.529661 3.451425 6.031444 5.402817 22 C 3.915480 4.530419 6.172727 4.771736 2.436427 23 C 5.072799 5.079143 2.793636 5.204047 6.524031 24 C 4.935869 5.490885 7.009861 5.344587 3.583562 25 C 5.611927 3.472435 4.080326 6.529029 6.168006 26 C 6.158720 6.669438 8.315891 6.586327 4.723249 27 C 5.211494 5.672511 6.991398 5.420200 4.117480 28 C 7.349480 7.778508 9.410142 7.667377 5.971334 29 C 6.572347 6.939424 8.257712 6.687165 5.502444 30 C 7.529360 7.897900 9.386782 7.713436 6.299076 31 C 8.909712 9.220043 10.687381 9.026529 7.716495 32 H 1.094018 2.828862 2.627417 2.153141 2.111453 33 H 2.842764 1.091827 3.461256 4.173573 2.617416 34 H 2.742322 1.089220 2.867182 4.223691 3.050077 35 H 2.163913 4.176493 3.550952 1.090368 2.747184 36 H 2.171226 4.247188 2.714189 1.092635 3.446216 37 H 2.164487 4.705740 4.023706 1.092572 2.726994 38 H 3.221839 2.417875 2.722723 3.769857 3.749315 39 H 3.734441 3.886454 2.127910 3.601471 4.925733 40 H 5.168281 5.065819 3.424042 5.673233 6.472391 41 H 5.612476 5.716064 3.422344 5.377193 7.015083 42 H 4.980529 2.865937 3.743282 6.268884 5.552630 43 H 4.951116 5.401021 7.171635 5.816153 3.496374 44 H 6.468723 4.455439 4.879420 7.253233 7.020773 45 H 6.341748 6.891237 8.599825 6.866381 4.849572 46 H 4.559767 5.025215 6.126408 4.693521 3.710008 47 H 8.288354 8.705801 10.403389 8.627842 6.867912 48 H 7.036802 7.339274 8.492013 7.036275 6.134481 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621691 6.789945 0.000000 19 C 1.383619 2.782380 7.983396 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487643 4.161106 6.813701 4.212245 4.793772 22 C 6.644310 7.271885 1.367388 7.998521 8.540137 23 C 2.365483 2.384967 8.628551 1.386205 1.385151 24 C 7.888430 7.760683 1.475648 9.242660 9.133608 25 C 4.662733 4.193648 7.295981 5.277357 4.855276 26 C 9.112954 9.125329 2.510954 10.478905 10.492749 27 C 8.055421 7.514512 2.481610 9.363046 8.893303 28 C 10.298859 10.110881 3.780990 11.657806 11.491551 29 C 9.372053 8.678057 3.761301 10.661673 10.045541 30 C 10.417477 9.913675 4.270408 11.743428 11.291781 31 C 11.764027 11.132012 5.706262 13.075050 12.499816 32 H 2.754740 3.832060 4.311445 3.978486 4.800767 33 H 4.136268 4.474361 3.591170 5.461129 5.727014 34 H 2.925697 4.169653 4.659790 4.208704 5.169070 35 H 4.587813 3.832101 4.098127 5.611669 4.994786 36 H 3.412826 2.987131 5.353030 4.197485 3.843645 37 H 4.583982 4.616386 4.323887 5.549635 5.573305 38 H 4.000694 2.892916 4.896593 5.052340 4.206134 39 H 3.348493 1.083079 6.577576 3.865397 2.147660 40 H 2.151835 3.864704 8.638632 1.082374 3.408568 41 H 3.837791 2.163607 8.896307 3.398124 1.083080 42 H 3.383803 4.640778 7.060587 4.035260 5.154142 43 H 7.560144 8.308704 2.211073 8.903832 9.563795 44 H 5.548157 4.734367 8.026715 6.045168 5.287495 45 H 9.254169 9.528920 2.741255 10.620367 10.868867 46 H 7.274317 6.540515 2.666888 8.539919 7.911089 47 H 11.240567 11.147393 4.656993 12.607116 12.525800 48 H 9.695897 8.747343 4.628862 10.931748 10.082741 21 22 23 24 25 21 C 0.000000 22 C 6.862489 0.000000 23 C 4.793704 8.833708 0.000000 24 C 7.811197 2.540009 9.774902 0.000000 25 C 2.087925 7.700458 5.339127 7.992489 0.000000 26 C 8.931685 3.037011 11.082747 1.399785 9.188719 27 C 7.878884 3.763281 9.707794 1.399728 7.698458 28 C 9.957229 4.417220 12.178451 2.421144 10.001363 29 C 9.021489 4.947073 10.936439 2.420534 8.646740 30 C 9.999517 5.212817 12.114637 2.794989 9.757191 31 C 11.228847 6.624939 13.385377 4.230869 10.833837 32 H 4.830906 4.224762 4.834284 5.692923 5.969447 33 H 3.244511 3.825830 6.113912 4.578396 3.881779 34 H 2.647959 4.482015 5.158034 5.913715 4.134851 35 H 6.334692 4.872579 5.753837 4.900576 6.506167 36 H 6.022771 5.793866 4.352254 6.403378 6.492630 37 H 6.910357 4.664228 5.962949 5.391185 7.550669 38 H 3.711068 5.643501 5.102305 5.563315 3.195961 39 H 4.619190 7.250466 3.371472 7.377851 4.220323 40 H 4.692911 8.503460 2.160548 9.962312 5.997879 41 H 5.606958 9.411276 2.142773 9.805369 5.342036 42 H 1.080417 6.904653 4.870580 8.178548 3.147410 43 H 7.598905 1.079762 9.802713 2.944437 8.502097 44 H 3.131663 8.541800 5.902459 8.587397 1.080221 45 H 9.148716 2.750417 11.338873 2.161119 9.630514 46 H 7.193531 4.020114 8.789923 2.144556 6.896722 47 H 10.856454 5.083087 13.175906 3.404638 10.961715 48 H 9.290802 5.885385 11.076366 3.404059 8.677844 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722834 2.454351 2.455844 1.435881 32 H 6.807961 6.138670 8.075138 7.516937 8.387213 33 H 5.718880 4.781749 6.787733 6.016483 6.916987 34 H 6.978592 6.316760 8.182738 7.624254 8.468842 35 H 6.199246 4.730633 7.145892 5.910355 7.024095 36 H 7.666260 6.397408 8.729709 7.633895 8.718028 37 H 6.498522 5.637187 7.608773 6.883605 7.779298 38 H 6.920265 5.145053 7.755578 6.216088 7.451807 39 H 8.770521 6.954164 9.648411 8.025157 9.319319 40 H 11.140761 10.190220 12.368412 11.516045 12.542566 41 H 11.187059 9.438280 12.113411 10.512168 11.808690 42 H 9.231429 8.412837 10.340167 9.614068 10.515600 43 H 2.935188 4.300486 4.264965 5.302329 5.289535 44 H 9.786360 8.143477 10.491191 8.971918 10.120370 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793691 0.000000 33 H 8.229799 3.324487 0.000000 34 H 9.832310 2.600313 1.779572 0.000000 35 H 8.272746 3.058828 4.255717 4.717505 0.000000 36 H 10.003912 2.497819 4.736512 4.539452 1.776682 37 H 9.097584 2.479704 4.891964 4.857301 1.774825 38 H 8.616316 4.034446 2.553442 3.474544 3.463092 39 H 10.468852 4.281080 4.507416 4.623638 3.497844 40 H 13.900837 4.514714 6.141011 4.682635 6.493128 41 H 12.953332 5.773589 6.576039 6.170919 5.545561 42 H 11.793802 4.750612 3.640971 2.545056 6.731801 43 H 6.630679 5.161705 4.657627 5.256090 5.930998 44 H 11.101091 6.907145 4.770756 5.186336 7.115284 45 H 4.585070 6.837375 5.980128 7.034207 6.637985 46 H 4.601957 5.569603 4.236648 5.782550 3.917331 47 H 2.672987 8.953392 7.704750 9.042233 8.149808 48 H 2.675109 8.045870 6.467106 8.129078 6.150858 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967246 4.805641 0.000000 39 H 3.106228 4.656197 2.418278 0.000000 40 H 5.015874 6.213974 6.027257 4.947688 0.000000 41 H 4.496414 6.265196 4.757435 2.498573 4.295687 42 H 6.249189 7.040890 4.525799 5.268853 4.283318 43 H 6.834168 5.632797 6.630853 8.308560 9.340947 44 H 7.179360 8.307598 3.721487 4.599612 6.795820 45 H 7.954359 6.669019 7.476437 9.284420 11.194586 46 H 5.593510 5.068679 4.187174 5.924880 9.419222 47 H 9.702693 8.500480 8.802326 10.710314 13.280698 48 H 7.897236 7.324874 6.270231 7.989293 11.843346 41 42 43 44 45 41 H 0.000000 42 H 6.057126 0.000000 43 H 10.454120 7.573246 0.000000 44 H 5.576971 4.162660 9.346166 0.000000 45 H 11.632318 9.326068 2.300778 10.309534 0.000000 46 H 8.412648 7.795658 4.762614 7.313142 4.292191 47 H 13.167652 11.193225 4.724823 11.460964 2.458077 48 H 10.446753 9.977246 6.318517 8.879885 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832810 0.0629475 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0775207627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0353372249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2503 982. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000058 -0.000001402 -0.000000903 2 9 0.000000031 -0.000001015 -0.000000392 3 9 0.000000005 0.000000713 -0.000000378 4 8 0.000000005 0.000000690 0.000000207 5 7 0.000000009 -0.000000407 0.000001225 6 7 0.000000061 -0.000000148 -0.000000548 7 7 0.000000072 0.000000257 0.000001508 8 7 0.000000036 -0.000000415 0.000002031 9 7 -0.000000096 0.000000844 0.000000528 10 6 -0.000000018 0.000000049 -0.000000077 11 6 -0.000000011 -0.000000177 -0.000000827 12 6 0.000000018 -0.000000562 0.000000493 13 6 0.000000000 0.000000257 -0.000000142 14 6 -0.000000013 0.000000480 -0.000001329 15 6 -0.000000056 -0.000000537 -0.000000692 16 6 -0.000000019 -0.000000281 -0.000000353 17 6 -0.000000023 0.000000971 -0.000000027 18 6 0.000000057 -0.000000607 -0.000000465 19 6 0.000000029 -0.000000158 -0.000000393 20 6 -0.000000037 0.000001126 -0.000000114 21 6 -0.000000065 -0.000000679 0.000001432 22 6 0.000000045 -0.000001279 -0.000000722 23 6 -0.000000025 0.000000581 -0.000000318 24 6 0.000000016 -0.000000273 -0.000000264 25 6 -0.000000077 0.000000223 0.000002154 26 6 -0.000000060 -0.000000633 -0.000000389 27 6 -0.000000043 0.000000372 0.000000031 28 6 -0.000000058 -0.000000449 0.000000062 29 6 -0.000000219 0.000000699 0.000000077 30 6 -0.000000137 0.000000285 0.000000154 31 6 0.000000415 0.000000824 0.000000133 32 1 0.000000026 -0.000000601 -0.000001014 33 1 0.000000011 -0.000000593 0.000000642 34 1 0.000000017 -0.000001082 0.000000325 35 1 -0.000000014 0.000000904 -0.000001134 36 1 -0.000000009 0.000000715 -0.000001398 37 1 0.000000001 0.000000300 -0.000001870 38 1 -0.000000028 0.000000747 0.000000700 39 1 -0.000000032 0.000001383 0.000000088 40 1 0.000000013 -0.000000583 -0.000000541 41 1 -0.000000035 0.000001683 -0.000000044 42 1 0.000000028 -0.000001237 0.000001263 43 1 0.000000021 -0.000001767 -0.000000726 44 1 -0.000000005 0.000000627 0.000002491 45 1 0.000000039 -0.000001174 -0.000000645 46 1 -0.000000004 0.000000706 0.000000039 47 1 0.000000074 -0.000000651 -0.000000243 48 1 -0.000000002 0.000001272 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000063 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -1.23D-11 DEPred=-4.51D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00263 0.00368 0.00387 0.00496 0.00566 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01697 Eigenvalues --- 0.01787 0.01845 0.01974 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02253 0.02277 Eigenvalues --- 0.02285 0.02294 0.02367 0.02436 0.02497 Eigenvalues --- 0.02527 0.03047 0.03458 0.03910 0.04815 Eigenvalues --- 0.05046 0.05158 0.05430 0.05604 0.05686 Eigenvalues --- 0.05775 0.06224 0.06496 0.06994 0.08036 Eigenvalues --- 0.08286 0.08463 0.09250 0.09997 0.12379 Eigenvalues --- 0.13507 0.14304 0.15277 0.15685 0.15735 Eigenvalues --- 0.15915 0.15975 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16045 0.16135 0.16560 0.16937 Eigenvalues --- 0.17666 0.19279 0.20992 0.21739 0.21925 Eigenvalues --- 0.22499 0.22802 0.22901 0.23616 0.23821 Eigenvalues --- 0.24243 0.24297 0.24553 0.24887 0.25299 Eigenvalues --- 0.25672 0.25908 0.26529 0.27040 0.27241 Eigenvalues --- 0.28363 0.29257 0.29898 0.31401 0.31461 Eigenvalues --- 0.32490 0.33154 0.34011 0.34099 0.34434 Eigenvalues --- 0.34574 0.34650 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35777 0.35963 0.36147 0.36364 0.36786 Eigenvalues --- 0.37642 0.39008 0.41808 0.42569 0.42917 Eigenvalues --- 0.43040 0.44019 0.44291 0.45992 0.46320 Eigenvalues --- 0.46816 0.47201 0.47552 0.47860 0.48606 Eigenvalues --- 0.48955 0.49592 0.49832 0.51142 0.51693 Eigenvalues --- 0.53198 0.53596 0.55245 0.56350 0.61206 Eigenvalues --- 0.63876 0.68613 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-9.84460457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62614954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00000 0.00000 -0.00000 -0.00000 3.30170 R2 3.24482 0.00000 0.00000 -0.00000 -0.00000 3.24482 R3 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R4 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 -0.00000 2.65416 R6 1.83736 0.00000 0.00000 -0.00000 -0.00000 1.83736 R7 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R8 2.73712 0.00000 0.00000 0.00000 0.00000 2.73712 R9 2.53598 0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.44831 0.00000 0.00000 -0.00000 -0.00000 2.44831 R11 2.60508 -0.00000 0.00000 0.00000 0.00000 2.60508 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R14 2.56003 -0.00000 0.00000 0.00000 0.00000 2.56003 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.94593 0.00000 0.00000 0.00000 0.00000 2.94593 R17 2.92689 0.00000 0.00000 -0.00000 -0.00000 2.92689 R18 2.90248 -0.00000 0.00000 -0.00000 -0.00000 2.90248 R19 2.89511 0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 0.00000 0.00000 2.84763 R21 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63563 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R29 2.61466 -0.00000 0.00000 -0.00000 -0.00000 2.61466 R30 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R31 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R33 2.78857 -0.00000 0.00000 0.00000 0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 -0.00000 -0.00000 2.04539 R36 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 -0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R42 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R47 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R49 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R50 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R51 2.71342 0.00000 0.00000 0.00000 0.00000 2.71342 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.87700 0.00000 0.00000 -0.00000 -0.00000 1.87700 A3 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.26943 -0.00000 0.00000 -0.00000 -0.00000 2.26943 A6 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A7 1.79069 -0.00000 0.00000 -0.00000 -0.00000 1.79069 A8 1.78986 0.00000 0.00000 0.00000 0.00000 1.78986 A9 1.87516 0.00000 0.00000 -0.00000 -0.00000 1.87516 A10 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92276 0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A18 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 A21 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 0.00000 0.00000 0.00000 1.89782 A23 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A24 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A25 1.94773 -0.00000 0.00000 0.00000 0.00000 1.94773 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 2.10511 -0.00000 0.00000 0.00000 0.00000 2.10511 A29 2.03105 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A30 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A31 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A32 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A33 1.90156 -0.00000 0.00000 0.00000 0.00000 1.90156 A34 1.89872 -0.00000 0.00000 -0.00000 -0.00000 1.89872 A35 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A36 1.98577 -0.00000 0.00000 -0.00000 -0.00000 1.98577 A37 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A38 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A39 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A40 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 A41 2.15912 -0.00000 0.00000 -0.00000 -0.00000 2.15912 A42 2.13231 0.00000 0.00000 0.00000 0.00000 2.13231 A43 2.05625 -0.00000 0.00000 0.00000 0.00000 2.05625 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00299 -0.00000 0.00000 -0.00000 -0.00000 2.00299 A46 2.07105 -0.00000 0.00000 -0.00000 -0.00000 2.07105 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A49 2.11256 0.00000 0.00000 0.00000 0.00000 2.11256 A50 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A51 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A52 2.12117 -0.00000 0.00000 -0.00000 -0.00000 2.12117 A53 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A54 1.92930 0.00000 0.00000 -0.00000 -0.00000 1.92930 A55 2.14067 -0.00000 0.00000 0.00000 0.00000 2.14067 A56 2.21321 0.00000 0.00000 -0.00000 -0.00000 2.21321 A57 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A58 2.11217 -0.00000 0.00000 -0.00000 -0.00000 2.11217 A59 2.24925 -0.00000 0.00000 0.00000 0.00000 2.24925 A60 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12877 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12325 -0.00000 0.00000 0.00000 0.00000 2.12325 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A66 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A67 2.12321 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A68 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A69 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A73 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07494 A74 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10111 0.00000 0.00000 -0.00000 -0.00000 2.10111 A77 2.09243 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.04952 D12 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D13 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 D14 -2.23755 0.00000 0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17140 -0.00000 0.00000 -0.00000 -0.00000 -0.17140 D16 -0.01814 0.00000 0.00000 -0.00000 -0.00000 -0.01814 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.02636 -0.00000 0.00000 0.00000 0.00000 -3.02636 D19 0.11947 -0.00000 0.00000 0.00000 0.00000 0.11948 D20 -0.00572 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D21 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D22 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D23 -3.12673 -0.00000 0.00000 -0.00001 -0.00001 -3.12673 D24 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D26 0.01559 -0.00000 0.00000 0.00000 0.00000 0.01559 D27 -3.13047 -0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00833 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.90221 -0.00000 0.00000 -0.00001 -0.00001 -0.90222 D31 1.26399 -0.00000 0.00000 -0.00001 -0.00001 1.26398 D32 -2.97266 -0.00000 0.00000 -0.00001 -0.00001 -2.97267 D33 -2.97260 -0.00000 0.00000 -0.00001 -0.00001 -2.97261 D34 -0.80640 -0.00000 0.00000 -0.00001 -0.00001 -0.80641 D35 1.24013 -0.00000 0.00000 -0.00001 -0.00001 1.24012 D36 1.19358 -0.00000 0.00000 -0.00001 -0.00001 1.19357 D37 -2.92341 -0.00000 0.00000 -0.00001 -0.00001 -2.92342 D38 -0.87687 -0.00000 0.00000 -0.00001 -0.00001 -0.87688 D39 1.23723 0.00000 0.00000 0.00000 0.00000 1.23723 D40 -0.84653 -0.00000 0.00000 0.00000 0.00000 -0.84653 D41 -2.95256 -0.00000 0.00000 0.00000 0.00000 -2.95256 D42 -2.99179 0.00000 0.00000 0.00000 0.00000 -2.99179 D43 1.20763 0.00000 0.00000 0.00000 0.00000 1.20763 D44 -0.89840 0.00000 0.00000 -0.00000 -0.00000 -0.89840 D45 -0.88317 0.00000 0.00000 0.00000 0.00000 -0.88317 D46 -2.96693 -0.00000 0.00000 0.00000 0.00000 -2.96693 D47 1.21022 -0.00000 0.00000 0.00000 0.00000 1.21022 D48 -3.05757 -0.00000 0.00000 -0.00001 -0.00001 -3.05757 D49 0.08103 -0.00000 0.00000 -0.00001 -0.00001 0.08102 D50 1.16396 -0.00000 0.00000 -0.00001 -0.00001 1.16395 D51 -1.98063 -0.00000 0.00000 -0.00000 -0.00000 -1.98064 D52 -0.95432 -0.00000 0.00000 -0.00001 -0.00001 -0.95432 D53 2.18428 0.00000 0.00000 -0.00001 -0.00001 2.18427 D54 1.11753 -0.00000 0.00000 -0.00000 -0.00000 1.11753 D55 -0.98368 0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07386 -0.00000 0.00000 -0.00000 -0.00000 -3.07386 D57 -1.06752 0.00000 0.00000 -0.00000 -0.00000 -1.06752 D58 3.11445 0.00000 0.00000 -0.00000 -0.00000 3.11445 D59 1.02428 0.00000 0.00000 -0.00000 -0.00000 1.02427 D60 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D61 1.05889 -0.00000 0.00000 -0.00000 -0.00000 1.05888 D62 -1.03129 -0.00000 0.00000 -0.00000 -0.00000 -1.03129 D63 1.92795 -0.00000 0.00000 -0.00004 -0.00004 1.92792 D64 -1.21768 -0.00000 0.00000 -0.00004 -0.00004 -1.21772 D65 -2.17885 -0.00000 0.00000 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-0.00000 -0.00000 3.13415 D84 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D86 -3.12281 -0.00000 0.00000 -0.00001 -0.00001 -3.12281 D87 3.13062 0.00000 0.00000 0.00001 0.00001 3.13063 D88 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D89 -2.93456 -0.00000 0.00000 -0.00004 -0.00004 -2.93460 D90 0.20892 -0.00000 0.00000 -0.00005 -0.00005 0.20887 D91 0.22279 -0.00000 0.00000 -0.00005 -0.00005 0.22273 D92 -2.91692 -0.00000 0.00000 -0.00006 -0.00006 -2.91698 D93 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D94 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D99 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D101 -3.12965 -0.00000 0.00000 -0.00001 -0.00001 -3.12966 D102 0.02637 -0.00000 0.00000 -0.00001 -0.00001 0.02637 D103 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D104 -3.11710 -0.00000 0.00000 -0.00001 -0.00001 -3.11710 D105 3.13142 0.00000 0.00000 0.00001 0.00001 3.13142 D106 -0.00902 0.00000 0.00000 0.00001 0.00001 -0.00901 D107 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D108 3.13441 -0.00000 0.00000 0.00000 0.00000 3.13441 D109 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D110 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D111 3.12248 -0.00000 0.00000 0.00000 0.00000 3.12248 D112 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D113 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D114 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D115 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D116 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D117 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D118 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D119 3.13268 -0.00000 0.00000 0.00000 0.00000 3.13269 D120 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D121 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D124 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.492260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749457 -1.719584 2.594784 2 9 0 -3.548525 -0.954921 1.778493 3 9 0 -6.994501 -0.945129 -1.383088 4 8 0 -0.814688 0.222674 -1.277975 5 7 0 -2.098028 2.014389 0.698655 6 7 0 1.549832 -1.063066 0.252813 7 7 0 -1.832754 2.723114 -0.422813 8 7 0 -3.638251 3.568406 0.633479 9 7 0 8.612217 1.019476 -1.665268 10 6 0 -1.509671 -0.228747 -0.144001 11 6 0 -0.881527 -1.592008 0.276926 12 6 0 -1.347387 0.810996 0.992449 13 6 0 -2.997370 -0.431823 -0.467400 14 6 0 -0.813192 -2.562835 -0.906261 15 6 0 0.483085 -1.423678 0.893569 16 6 0 -3.942583 -0.781248 0.494722 17 6 0 -3.470287 -0.266368 -1.769018 18 6 0 2.649757 -0.992306 1.080796 19 6 0 -5.287160 -0.959163 0.221118 20 6 0 -4.810789 -0.435652 -2.096742 21 6 0 -3.181760 2.524917 1.303475 22 6 0 2.404309 -1.310976 2.387683 23 6 0 -5.698455 -0.778940 -1.090339 24 6 0 3.943183 -0.575756 0.505405 25 6 0 -2.782953 3.642518 -0.414475 26 6 0 5.141591 -0.713870 1.215434 27 6 0 3.975214 -0.026382 -0.781607 28 6 0 6.343840 -0.303441 0.662344 29 6 0 5.172862 0.385436 -1.344727 30 6 0 6.363332 0.250278 -0.622653 31 6 0 7.607212 0.675662 -1.200206 32 1 0 -1.539487 -2.010859 1.044081 33 1 0 -0.290385 1.069814 1.081022 34 1 0 -1.705080 0.422700 1.945174 35 1 0 -0.146038 -2.170389 -1.674242 36 1 0 -1.805608 -2.709149 -1.339333 37 1 0 -0.434412 -3.531874 -0.572787 38 1 0 -0.993042 1.173867 -1.371633 39 1 0 -2.753540 -0.004686 -2.537691 40 1 0 -5.985370 -1.226537 1.003772 41 1 0 -5.166791 -0.304879 -3.111249 42 1 0 -3.589902 2.111557 2.214438 43 1 0 3.087503 -1.315906 3.223809 44 1 0 -2.853583 4.391734 -1.189437 45 1 0 5.144367 -1.157681 2.205100 46 1 0 3.046763 0.073115 -1.331581 47 1 0 7.268803 -0.414772 1.216671 48 1 0 5.191391 0.812789 -2.340915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441136 0.000000 3 F 8.740259 4.676584 0.000000 4 O 4.606211 4.266450 6.290064 0.000000 5 N 5.064191 3.476607 6.088337 2.960450 0.000000 6 N 2.560556 5.322841 8.700328 3.096352 4.793369 7 N 5.959133 4.617095 6.404824 2.831953 1.352905 8 N 7.145735 4.666862 5.975195 4.777037 2.188950 9 N 9.352726 12.792239 15.732417 9.468443 11.013052 10 C 3.850610 2.894864 5.668501 1.404521 2.467365 11 C 2.837050 3.126254 6.367304 2.390660 3.829338 12 C 3.656237 2.929392 6.373151 2.405144 1.448424 13 C 5.007396 2.370958 4.132677 2.418574 2.855250 14 C 3.925590 4.156361 6.407256 2.810202 5.017722 15 C 1.747183 4.154119 7.831122 3.018326 4.303538 16 C 5.225512 1.354072 3.587092 3.732833 3.355527 17 C 6.241862 3.614563 3.609674 2.744538 3.629649 18 C 2.536185 6.237538 9.954128 4.363754 5.632735 19 C 6.530948 2.334156 2.342795 4.862821 4.386413 20 C 7.387506 4.108576 2.353183 4.131900 4.601741 21 C 5.927709 3.531209 5.813418 4.191328 1.341984 22 C 1.717087 5.994507 10.133617 5.113811 5.846529 23 C 7.486021 3.589340 1.339051 4.988949 4.895535 24 C 3.984186 7.608562 11.105665 5.143469 6.575897 25 C 7.091241 5.150889 6.302528 4.039187 2.087818 26 C 4.712209 8.711674 12.413321 6.524681 7.753872 27 C 4.967139 8.001435 11.024542 4.821989 6.575727 28 C 6.085796 9.976428 13.509512 7.435466 8.754358 29 C 6.286285 9.360217 12.239960 5.990134 7.726237 30 C 6.763716 10.269514 13.432757 7.207925 8.743715 31 C 8.195607 11.661129 14.692530 8.434432 9.979456 32 H 2.780069 2.385498 6.064991 3.302416 4.078469 33 H 3.339683 3.898910 7.421389 2.560743 2.075090 34 H 3.322066 2.307361 6.397363 3.349850 2.059537 35 H 4.385171 4.997565 6.963295 2.516122 5.191653 36 H 4.794255 3.979437 5.480720 3.095364 5.152739 37 H 3.836594 4.676206 7.098071 3.839079 5.928340 38 H 5.209686 4.580997 6.364573 0.972290 2.492702 39 H 6.446252 4.490478 4.494807 2.323301 3.870439 40 H 6.937745 2.571416 2.606653 5.834598 5.070318 41 H 8.340395 5.191427 2.595570 4.751842 5.414026 42 H 5.801064 3.097588 5.820379 4.844237 2.129021 43 H 2.454606 6.801185 11.090887 6.153079 6.660105 44 H 8.040549 6.154533 6.757722 4.641766 3.128501 45 H 4.447788 8.705715 12.659873 7.039000 8.048831 46 H 4.889553 7.363915 10.092892 3.864718 5.861679 47 H 6.789963 10.845367 14.507993 8.483656 9.690545 48 H 7.106674 9.822447 12.349238 6.127892 7.988645 6 7 8 9 10 6 N 0.000000 7 N 5.121867 0.000000 8 N 6.965030 2.256122 0.000000 9 N 7.608764 10.655679 12.722234 0.000000 10 C 3.195952 2.982550 4.421956 10.311397 0.000000 11 C 2.488346 4.473784 5.861444 10.036091 1.558918 12 C 3.528888 2.427910 3.602808 10.310220 1.548844 13 C 4.646958 3.363324 4.198153 11.761108 1.535929 14 C 3.029296 5.405043 6.924151 10.111744 2.552272 15 C 1.295592 4.928677 6.478731 8.865632 2.544698 16 C 5.504958 4.192113 4.362495 12.865892 2.575323 17 C 5.470294 3.664803 4.528321 12.151174 2.546785 18 C 1.378549 6.013159 7.780695 6.865789 4.402725 19 C 6.837855 5.089866 4.836096 14.165668 3.864744 20 C 6.809666 4.652799 4.986124 13.508540 3.841014 21 C 6.030379 2.199811 1.321419 12.254699 3.531817 22 C 2.312847 6.490414 7.962294 7.771457 4.785382 23 C 7.377157 5.258671 5.110323 14.434686 4.329455 24 C 2.455485 6.716069 8.641101 5.390405 5.502341 25 C 6.431238 1.322215 1.354708 11.759878 4.084250 26 C 3.734878 7.945955 9.785815 4.831994 6.806078 27 C 2.833235 6.435912 8.537553 4.834921 5.525528 28 C 4.871064 8.786028 10.706735 3.509048 7.895151 29 C 4.216236 7.442669 9.574984 3.511967 6.817273 30 C 5.065679 8.563334 10.612233 2.595418 7.902072 31 C 6.467326 9.690684 11.755458 1.159536 9.222314 32 H 3.326906 4.964704 5.975082 10.935291 2.142044 33 H 2.936240 2.715479 4.201364 9.316703 2.161851 34 H 3.958035 3.303871 3.918311 10.947056 2.197093 35 H 2.795653 5.325172 7.103160 9.321070 2.823314 36 H 4.062449 5.509104 6.830685 11.069776 2.769259 37 H 3.273201 6.411141 7.882489 10.185764 3.500098 38 H 3.756182 2.001386 4.092851 9.610985 1.934247 39 H 5.236993 3.572318 4.858603 11.445106 2.706874 40 H 7.574294 5.905854 5.351407 15.008594 4.727034 41 H 7.550151 5.245211 5.600157 13.917824 4.710083 42 H 6.351620 3.227485 2.150390 12.850543 3.920028 43 H 3.354874 7.336243 8.706438 7.738188 5.801557 44 H 7.157164 2.100975 2.148626 11.960899 4.924213 45 H 4.091584 8.405160 10.096547 5.634336 7.117402 46 H 2.458051 5.626548 7.795379 5.655194 4.718322 47 H 5.835746 9.765888 11.626248 3.488180 8.885248 48 H 4.848424 7.527754 9.716122 3.493031 7.128496 11 12 13 14 15 11 C 0.000000 12 C 2.550182 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908094 3.082928 0.000000 15 C 1.506900 2.890359 3.866469 2.493471 0.000000 16 C 3.174088 3.085128 1.393272 3.863922 4.489803 17 C 3.555965 3.645973 1.394717 3.616389 4.904884 18 C 3.670942 4.385985 5.882270 4.290334 2.217116 19 C 4.451204 4.387508 2.448527 4.884582 5.827838 20 C 4.733979 4.805454 2.437880 4.682194 6.159810 21 C 4.826380 2.529661 3.451421 6.031440 5.402824 22 C 3.915481 4.530415 6.172726 4.771742 2.436428 23 C 5.072799 5.079143 2.793636 5.204033 6.524033 24 C 4.935869 5.490941 7.009875 5.344566 3.583563 25 C 5.611927 3.472435 4.080323 6.529029 6.168009 26 C 6.158724 6.669466 8.315899 6.586327 4.723252 27 C 5.211488 5.672615 6.991426 5.420144 4.117478 28 C 7.349482 7.778555 9.410155 7.667365 5.971336 29 C 6.572341 6.939535 8.257743 6.687107 5.502443 30 C 7.529359 7.897984 9.386805 7.713399 6.299077 31 C 8.909710 9.220136 10.687408 9.026487 7.716496 32 H 1.094018 2.828857 2.627424 2.153141 2.111452 33 H 2.842766 1.091827 3.461256 4.173579 2.617422 34 H 2.742324 1.089220 2.867183 4.223690 3.050090 35 H 2.163913 4.176498 3.550939 1.090368 2.747185 36 H 2.171226 4.247187 2.714181 1.092635 3.446216 37 H 2.164487 4.705742 4.023702 1.092572 2.726993 38 H 3.221839 2.417876 2.722721 3.769862 3.749311 39 H 3.734447 3.886450 2.127911 3.601478 4.925731 40 H 5.168277 5.065822 3.424042 5.673213 6.472397 41 H 5.612479 5.716062 3.422344 5.377189 7.015082 42 H 4.980527 2.865936 3.743278 6.268877 5.552640 43 H 4.951116 5.401012 7.171632 5.816161 3.496374 44 H 6.468724 4.455439 4.879417 7.253235 7.020775 45 H 6.341758 6.891232 8.599826 6.866405 4.849579 46 H 4.559758 5.025350 6.126444 4.693440 3.710004 47 H 8.288358 8.705832 10.403398 8.627841 6.867915 48 H 7.036794 7.339410 8.492051 7.036198 6.134478 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621705 6.789945 0.000000 19 C 1.383619 2.782380 7.983408 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487644 4.161097 6.813738 4.212246 4.793765 22 C 6.644317 7.271880 1.367388 7.998529 8.540135 23 C 2.365483 2.384967 8.628556 1.386205 1.385151 24 C 7.888451 7.760687 1.475649 9.242676 9.133610 25 C 4.662735 4.193639 7.296010 5.277358 4.855267 26 C 9.112968 9.125330 2.510955 10.478917 10.492750 27 C 8.055455 7.514523 2.481611 9.363072 8.893309 28 C 10.298879 10.110884 3.780990 11.657822 11.491553 29 C 9.372090 8.678070 3.761302 10.661702 10.045547 30 C 10.417508 9.913684 4.270409 11.743452 11.291786 31 C 11.764062 11.132023 5.706264 13.075078 12.499822 32 H 2.754743 3.832071 4.311445 3.978491 4.800778 33 H 4.136270 4.474359 3.591207 5.461131 5.727012 34 H 2.925700 4.169651 4.659828 4.208706 5.169070 35 H 4.587796 3.832089 4.098119 5.611648 4.994769 36 H 3.412803 2.987133 5.353023 4.197460 3.843640 37 H 4.583970 4.616387 4.323868 5.549621 5.573303 38 H 4.000694 2.892911 4.896600 5.052339 4.206130 39 H 3.348493 1.083079 6.577572 3.865396 2.147659 40 H 2.151835 3.864704 8.638647 1.082374 3.408567 41 H 3.837791 2.163607 8.896303 3.398124 1.083080 42 H 3.383804 4.640771 7.060627 4.035261 5.154136 43 H 7.560151 8.308698 2.211074 8.903842 9.563793 44 H 5.548158 4.734358 8.026742 6.045168 5.287486 45 H 9.254175 9.528919 2.741257 10.620374 10.868868 46 H 7.274358 6.540530 2.666889 8.539950 7.911096 47 H 11.240582 11.147394 4.656994 12.607129 12.525800 48 H 9.695942 8.747360 4.628863 10.931782 10.082749 21 22 23 24 25 21 C 0.000000 22 C 6.862488 0.000000 23 C 4.793701 8.833712 0.000000 24 C 7.811267 2.540010 9.774910 0.000000 25 C 2.087925 7.700446 5.339123 7.992555 0.000000 26 C 8.931722 3.037008 11.082753 1.399785 9.188750 27 C 7.879021 3.763287 9.707808 1.399729 7.698600 28 C 9.957294 4.417220 12.178459 2.421144 10.001424 29 C 9.021644 4.947078 10.936454 2.420535 8.646904 30 C 9.999636 5.212821 12.114649 2.794990 9.757313 31 C 11.228984 6.624944 13.385392 4.230871 10.833981 32 H 4.830902 4.224763 4.834293 5.692922 5.969445 33 H 3.244512 3.825819 6.113912 4.578464 3.881780 34 H 2.647957 4.482022 5.158034 5.913774 4.134850 35 H 6.334690 4.872586 5.753816 4.900556 6.506168 36 H 6.022763 5.793871 4.352236 6.403361 6.492630 37 H 6.910354 4.664237 5.962940 5.391147 7.550669 38 H 3.711068 5.643482 5.102303 5.563342 3.195963 39 H 4.619180 7.250456 3.371471 7.377849 4.220310 40 H 4.692916 8.503473 2.160548 9.962332 5.997883 41 H 5.606949 9.411271 2.142773 9.805365 5.342024 42 H 1.080417 6.904658 4.870577 8.178620 3.147410 43 H 7.598898 1.079762 9.802717 2.944441 8.502078 44 H 3.131663 8.541786 5.902455 8.587460 1.080221 45 H 9.148707 2.750410 11.338877 2.161120 9.630498 46 H 7.193702 4.020122 8.789939 2.144556 6.896906 47 H 10.856498 5.083085 13.175913 3.404638 10.961753 48 H 9.290996 5.885392 11.076384 3.404059 8.678059 26 27 28 29 30 26 C 0.000000 27 C 2.412726 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722835 2.454353 2.455845 1.435882 32 H 6.807962 6.138666 8.075137 7.516932 8.387210 33 H 5.718912 4.781879 6.787788 6.016619 6.917087 34 H 6.978626 6.316863 8.182790 7.624364 8.468928 35 H 6.199250 4.730569 7.145883 5.910290 7.024056 36 H 7.666261 6.397359 8.729699 7.633841 8.717994 37 H 6.498514 5.637098 7.608746 6.883511 7.779234 38 H 6.920274 5.145123 7.755600 6.216166 7.451860 39 H 8.770518 6.954167 9.648409 8.025161 9.319320 40 H 11.140776 10.190250 12.368432 11.516078 12.542595 41 H 11.187055 9.438276 12.113407 10.512163 11.808685 42 H 9.231469 8.412970 10.340234 9.614218 10.515718 43 H 2.935183 4.300496 4.264964 5.302340 5.289543 44 H 9.786389 8.143620 10.491251 8.972088 10.120495 45 H 1.084627 3.401055 2.132735 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084080 3.405004 2.155292 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793688 0.000000 33 H 8.229909 3.324480 0.000000 34 H 9.832405 2.600307 1.779572 0.000000 35 H 8.272703 3.058828 4.255729 4.717508 0.000000 36 H 10.003874 2.497818 4.736516 4.539446 1.776682 37 H 9.097512 2.479706 4.891969 4.857301 1.774824 38 H 8.616377 4.034447 2.553444 3.474544 3.463095 39 H 10.468855 4.281092 4.507413 4.623636 3.497839 40 H 13.900870 4.514717 6.141014 4.682638 6.493105 41 H 12.953328 5.773601 6.576037 6.170917 5.545545 42 H 11.793937 4.750606 3.640971 2.545053 6.731797 43 H 6.630689 5.161706 4.657609 5.256093 5.931006 44 H 11.101240 6.907145 4.770757 5.186335 7.115285 45 H 4.585070 6.837381 5.980118 7.034208 6.638016 46 H 4.601958 5.569597 4.236817 5.782676 3.917232 47 H 2.672988 8.953393 7.704785 9.042270 8.149812 48 H 2.675110 8.045863 6.467270 8.129209 6.150769 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967256 4.805644 0.000000 39 H 3.106245 4.656206 2.418271 0.000000 40 H 5.015844 6.213957 6.027258 4.947687 0.000000 41 H 4.496415 6.265197 4.757429 2.498572 4.295687 42 H 6.249176 7.040885 4.525799 5.268844 4.283322 43 H 6.834174 5.632810 6.630830 8.308548 9.340962 44 H 7.179363 8.307599 3.721489 4.599599 6.795824 45 H 7.954383 6.669049 7.476424 9.284417 11.194596 46 H 5.593439 5.068559 4.187276 5.924886 9.419257 47 H 9.702693 8.500470 8.802338 10.710311 13.280715 48 H 7.897165 7.324754 6.270334 7.989300 11.843385 41 42 43 44 45 41 H 0.000000 42 H 6.057119 0.000000 43 H 10.454114 7.573247 0.000000 44 H 5.576959 4.162659 9.346143 0.000000 45 H 11.632317 9.326063 2.300759 10.309514 0.000000 46 H 8.412643 7.795821 4.762627 7.313328 4.292192 47 H 13.167648 11.193272 4.724819 11.461001 2.458075 48 H 10.446747 9.977432 6.318532 8.880110 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832820 0.0629469 0.0598730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0756578538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0334743390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 3610. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1508 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1286. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1329 231. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 -0.000000028 -0.000001316 -0.000000697 2 9 0.000000026 -0.000000984 -0.000000452 3 9 -0.000000032 0.000000727 -0.000000375 4 8 -0.000000165 0.000000676 0.000000110 5 7 0.000000358 -0.000000593 0.000001257 6 7 0.000000170 -0.000000115 -0.000000681 7 7 -0.000000413 -0.000000019 0.000001483 8 7 -0.000000252 -0.000000306 0.000001728 9 7 0.000000233 0.000001053 0.000000398 10 6 0.000000131 -0.000000005 -0.000000015 11 6 -0.000000054 -0.000000273 -0.000000684 12 6 -0.000000087 -0.000000568 0.000000573 13 6 0.000000008 0.000000241 -0.000000102 14 6 -0.000000022 0.000000488 -0.000001323 15 6 0.000000058 -0.000000539 -0.000000870 16 6 0.000000085 -0.000000261 -0.000000283 17 6 -0.000000146 0.000000912 -0.000000191 18 6 -0.000000042 -0.000000470 -0.000000483 19 6 -0.000000048 -0.000000158 -0.000000398 20 6 0.000000142 0.000001213 -0.000000128 21 6 0.000000147 -0.000000681 0.000001530 22 6 0.000000090 -0.000001516 -0.000000747 23 6 -0.000000037 0.000000581 -0.000000280 24 6 -0.000000150 -0.000000201 -0.000000379 25 6 0.000000200 0.000000617 0.000002259 26 6 0.000000029 -0.000000812 -0.000000310 27 6 0.000000013 0.000000434 0.000000002 28 6 0.000000279 -0.000000209 -0.000000416 29 6 0.000000104 0.000000770 0.000000255 30 6 0.000000167 0.000000379 0.000000101 31 6 -0.000000718 0.000000367 0.000000644 32 1 -0.000000035 -0.000000511 -0.000001100 33 1 -0.000000039 -0.000000570 0.000000624 34 1 0.000000083 -0.000001146 0.000000380 35 1 0.000000009 0.000000923 -0.000001156 36 1 0.000000001 0.000000736 -0.000001379 37 1 -0.000000004 0.000000317 -0.000001840 38 1 0.000000081 0.000000746 0.000000733 39 1 -0.000000054 0.000001290 0.000000099 40 1 -0.000000002 -0.000000558 -0.000000499 41 1 -0.000000037 0.000001665 -0.000000032 42 1 0.000000040 -0.000001261 0.000001301 43 1 0.000000028 -0.000001768 -0.000000726 44 1 -0.000000033 0.000000599 0.000002486 45 1 0.000000018 -0.000001232 -0.000000735 46 1 0.000000008 0.000000731 0.000000104 47 1 -0.000000049 -0.000000680 -0.000000306 48 1 -0.000000058 0.000001284 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002486 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000092 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= 1.96D-11 DEPred=-4.49D-11 R=-4.35D-01 Trust test=-4.35D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00263 0.00368 0.00387 0.00496 0.00566 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01697 Eigenvalues --- 0.01787 0.01845 0.01974 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02253 0.02277 Eigenvalues --- 0.02285 0.02294 0.02367 0.02436 0.02497 Eigenvalues --- 0.02527 0.03047 0.03458 0.03910 0.04815 Eigenvalues --- 0.05046 0.05158 0.05430 0.05604 0.05686 Eigenvalues --- 0.05775 0.06224 0.06496 0.06994 0.08036 Eigenvalues --- 0.08286 0.08463 0.09250 0.09997 0.12379 Eigenvalues --- 0.13507 0.14304 0.15277 0.15685 0.15735 Eigenvalues --- 0.15915 0.15975 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16045 0.16135 0.16560 0.16937 Eigenvalues --- 0.17666 0.19279 0.20992 0.21739 0.21925 Eigenvalues --- 0.22499 0.22802 0.22901 0.23616 0.23821 Eigenvalues --- 0.24243 0.24297 0.24553 0.24887 0.25299 Eigenvalues --- 0.25672 0.25908 0.26529 0.27040 0.27241 Eigenvalues --- 0.28363 0.29257 0.29898 0.31401 0.31461 Eigenvalues --- 0.32490 0.33154 0.34011 0.34099 0.34434 Eigenvalues --- 0.34574 0.34650 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35777 0.35963 0.36147 0.36364 0.36786 Eigenvalues --- 0.37642 0.39008 0.41808 0.42569 0.42917 Eigenvalues --- 0.43040 0.44019 0.44291 0.45992 0.46320 Eigenvalues --- 0.46816 0.47201 0.47552 0.47860 0.48606 Eigenvalues --- 0.48955 0.49592 0.49832 0.51142 0.51693 Eigenvalues --- 0.53198 0.53596 0.55245 0.56350 0.61206 Eigenvalues --- 0.63876 0.68613 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.75633029D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43593 0.56407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 -0.00000 0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 -0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 -0.00000 0.00000 2.65416 R6 1.83736 -0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 0.00000 -0.00000 0.00000 -0.00000 2.55662 R8 2.73712 0.00000 -0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 -0.00000 0.00000 -0.00000 2.60508 R12 2.49862 0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 -0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 -0.00000 0.00000 -0.00000 2.94593 R17 2.92689 -0.00000 0.00000 -0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 -0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 -0.00000 0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 -0.00000 -0.00000 -0.00000 -0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 -0.00000 0.00000 2.06478 R28 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 -0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 -0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 -0.00000 -0.00000 -0.00000 2.64521 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R47 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 -0.00000 0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 0.00000 -0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 -0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 0.00000 1.94292 A16 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 -0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.90263 0.00000 -0.00000 0.00000 -0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 -0.00000 -0.00000 0.00000 0.00000 1.93329 A22 1.89782 -0.00000 -0.00000 -0.00000 -0.00000 1.89782 A23 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A24 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A25 1.94773 0.00000 -0.00000 0.00000 -0.00000 1.94773 A26 1.90866 -0.00000 0.00000 -0.00000 0.00000 1.90866 A27 2.14703 -0.00000 0.00000 -0.00000 0.00000 2.14703 A28 2.10511 0.00000 -0.00000 -0.00000 -0.00000 2.10511 A29 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 A30 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A31 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A32 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A33 1.90156 0.00000 -0.00000 0.00000 -0.00000 1.90156 A34 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A35 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A36 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0.00000 1.92930 A55 2.14067 -0.00000 -0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 -0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 -0.00000 0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 -0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 -0.00000 0.00000 -0.00000 2.06903 A61 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 -0.00000 0.00000 2.12877 A63 2.12325 0.00000 -0.00000 0.00000 -0.00000 2.12325 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A66 2.00485 -0.00000 -0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 -0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 -0.00000 0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 -0.00000 -0.00000 -0.00000 2.10064 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 -0.00000 0.00000 -0.00000 2.10593 A73 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0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D119 3.13269 -0.00000 -0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D121 0.00380 0.00000 0.00000 -0.00000 0.00000 0.00381 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 -0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.156092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719625 2.594778 2 9 0 -3.548517 -0.954895 1.778505 3 9 0 -6.994513 -0.945107 -1.383054 4 8 0 -0.814690 0.222643 -1.277994 5 7 0 -2.097999 2.014387 0.698628 6 7 0 1.549825 -1.063077 0.252813 7 7 0 -1.832727 2.723099 -0.422849 8 7 0 -3.638207 3.568420 0.633447 9 7 0 8.612192 1.019555 -1.665235 10 6 0 -1.509668 -0.228762 -0.144010 11 6 0 -0.881533 -1.592024 0.276925 12 6 0 -1.347368 0.810990 0.992429 13 6 0 -2.997371 -0.431828 -0.467398 14 6 0 -0.813205 -2.562860 -0.906254 15 6 0 0.483080 -1.423700 0.893567 16 6 0 -3.942582 -0.781233 0.494735 17 6 0 -3.470294 -0.266385 -1.769015 18 6 0 2.649751 -0.992324 1.080795 19 6 0 -5.287162 -0.959138 0.221142 20 6 0 -4.810800 -0.435660 -2.096729 21 6 0 -3.181721 2.524933 1.303451 22 6 0 2.404307 -1.311013 2.387678 23 6 0 -5.698463 -0.778927 -1.090316 24 6 0 3.943174 -0.575758 0.505409 25 6 0 -2.782915 3.642514 -0.414512 26 6 0 5.141588 -0.713906 1.215421 27 6 0 3.975195 -0.026331 -0.781581 28 6 0 6.343833 -0.303457 0.662338 29 6 0 5.172840 0.385507 -1.344694 30 6 0 6.363315 0.250316 -0.622636 31 6 0 7.607191 0.675723 -1.200180 32 1 0 -1.539496 -2.010865 1.044084 33 1 0 -0.290363 1.069799 1.080993 34 1 0 -1.705058 0.422706 1.945159 35 1 0 -0.146049 -2.170424 -1.674238 36 1 0 -1.805623 -2.709169 -1.339326 37 1 0 -0.434433 -3.531899 -0.572774 38 1 0 -0.993033 1.173836 -1.371659 39 1 0 -2.753550 -0.004721 -2.537696 40 1 0 -5.985370 -1.226496 1.003804 41 1 0 -5.166807 -0.304897 -3.111235 42 1 0 -3.589862 2.111586 2.214421 43 1 0 3.087503 -1.315949 3.223803 44 1 0 -2.853543 4.391722 -1.189481 45 1 0 5.144370 -1.157761 2.205068 46 1 0 3.046740 0.073190 -1.331543 47 1 0 7.268800 -0.414814 1.216652 48 1 0 5.191361 0.812901 -2.340864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441135 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606226 4.266449 6.290063 0.000000 5 N 5.064211 3.476603 6.088338 2.960450 0.000000 6 N 2.560556 5.322831 8.700327 3.096348 4.793345 7 N 5.959155 4.617091 6.404824 2.831952 1.352905 8 N 7.145755 4.666859 5.975198 4.777037 2.188951 9 N 9.352724 12.792210 15.732411 9.468428 11.012980 10 C 3.850620 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126256 6.367304 2.390660 3.829338 12 C 3.656255 2.929389 6.373150 2.405144 1.448424 13 C 5.007400 2.370958 4.132677 2.418573 2.855251 14 C 3.925581 4.156371 6.407264 2.810199 5.017722 15 C 1.747183 4.154114 7.831121 3.018331 4.303534 16 C 5.225512 1.354072 3.587092 3.732833 3.355525 17 C 6.241866 3.614563 3.609674 2.744537 3.629653 18 C 2.536185 6.237526 9.954125 4.363757 5.632716 19 C 6.530945 2.334156 2.342795 4.862820 4.386412 20 C 7.387506 4.108576 2.353183 4.131899 4.601743 21 C 5.927727 3.531206 5.813421 4.191328 1.341984 22 C 1.717087 5.994499 10.133613 5.113823 5.846531 23 C 7.486019 3.589340 1.339051 4.988948 4.895535 24 C 3.984185 7.608545 11.105661 5.143466 6.575862 25 C 7.091262 5.150887 6.302531 4.039187 2.087819 26 C 4.712210 8.711662 12.413318 6.524683 7.753855 27 C 4.967137 8.001407 11.024537 4.821972 6.575655 28 C 6.085796 9.976411 13.509508 7.435464 8.754327 29 C 6.286282 9.360187 12.239954 5.990116 7.726158 30 C 6.763715 10.269490 13.432753 7.207913 8.743656 31 C 8.195604 11.661102 14.692525 8.434418 9.979389 32 H 2.780067 2.385501 6.064986 3.302415 4.078471 33 H 3.339709 3.898907 7.421388 2.560744 2.075090 34 H 3.322081 2.307357 6.397363 3.349850 2.059537 35 H 4.385162 4.997573 6.963308 2.516120 5.191652 36 H 4.794247 3.979451 5.480731 3.095356 5.152740 37 H 3.836576 4.676215 7.098077 3.839077 5.928339 38 H 5.209703 4.580996 6.364575 0.972290 2.492702 39 H 6.446257 4.490478 4.494808 2.323299 3.870444 40 H 6.937741 2.571416 2.606653 5.834598 5.070316 41 H 8.340396 5.191427 2.595570 4.751841 5.414030 42 H 5.801079 3.097585 5.820382 4.844238 2.129021 43 H 2.454606 6.801177 11.090884 6.153092 6.660111 44 H 8.040571 6.154530 6.757725 4.641764 3.128502 45 H 4.447790 8.705710 12.659870 7.039007 8.048838 46 H 4.889550 7.363883 10.092886 3.864692 5.861585 47 H 6.789964 10.845354 14.507990 8.483656 9.690526 48 H 7.106671 9.822412 12.349232 6.127867 7.988545 6 7 8 9 10 6 N 0.000000 7 N 5.121845 0.000000 8 N 6.965007 2.256122 0.000000 9 N 7.608764 10.655604 12.722143 0.000000 10 C 3.195942 2.982549 4.421957 10.311376 0.000000 11 C 2.488346 4.473783 5.861445 10.036092 1.558918 12 C 3.528865 2.427909 3.602809 10.310165 1.548845 13 C 4.646953 3.363324 4.198156 11.761092 1.535929 14 C 3.029306 5.405041 6.924154 10.111769 2.552272 15 C 1.295592 4.928676 6.478728 8.865632 2.544698 16 C 5.504951 4.192110 4.362495 12.865871 2.575323 17 C 5.470293 3.664807 4.528328 12.151168 2.546785 18 C 1.378549 6.013145 7.780676 6.865788 4.402720 19 C 6.837850 5.089864 4.836097 14.165652 3.864744 20 C 6.809666 4.652801 4.986130 13.508537 3.841014 21 C 6.030355 2.199810 1.321419 12.254617 3.531818 22 C 2.312847 6.490421 7.962296 7.771454 4.785385 23 C 7.377155 5.258671 5.110327 14.434678 4.329455 24 C 2.455485 6.716037 8.641061 5.390404 5.502330 25 C 6.431216 1.322215 1.354708 11.759791 4.084251 26 C 3.734876 7.945942 9.785796 4.831994 6.806072 27 C 2.833238 6.435838 8.537472 4.834921 5.525505 28 C 4.871062 8.786000 10.706698 3.509048 7.895141 29 C 4.216238 7.442587 9.574890 3.511966 6.817248 30 C 5.065679 8.563274 10.612163 2.595417 7.902054 31 C 6.467325 9.690616 11.755375 1.159536 9.222294 32 H 3.326908 4.964705 5.975084 10.935293 2.142044 33 H 2.936211 2.715478 4.201364 9.316639 2.161851 34 H 3.958010 3.303872 3.918312 10.947000 2.197093 35 H 2.795662 5.325169 7.103162 9.321096 2.823315 36 H 4.062457 5.509102 6.830690 11.069800 2.769258 37 H 3.273218 6.411139 7.882491 10.185806 3.500098 38 H 3.756170 2.001384 4.092850 9.610949 1.934247 39 H 5.236992 3.572323 4.858611 11.445104 2.706874 40 H 7.574288 5.905851 5.351406 15.008575 4.727034 41 H 7.550152 5.245214 5.600165 13.917827 4.710083 42 H 6.351596 3.227485 2.150390 12.850462 3.920029 43 H 3.354874 7.336254 8.706444 7.738182 5.801562 44 H 7.157142 2.100975 2.148626 11.960807 4.924213 45 H 4.091579 8.405170 10.096555 5.634336 7.117403 46 H 2.458056 5.626450 7.795276 5.655193 4.718290 47 H 5.835744 9.765871 11.626224 3.488179 8.885242 48 H 4.848427 7.527646 9.716001 3.493030 7.128466 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082932 0.000000 15 C 1.506900 2.890355 3.866468 2.493471 0.000000 16 C 3.174089 3.085127 1.393272 3.863931 4.489801 17 C 3.555963 3.645974 1.394717 3.616390 4.904884 18 C 3.670942 4.385967 5.882265 4.290339 2.217116 19 C 4.451205 4.387507 2.448527 4.884592 5.827835 20 C 4.733978 4.805455 2.437880 4.682198 6.159810 21 C 4.826381 2.529661 3.451424 6.031443 5.402820 22 C 3.915481 4.530417 6.172726 4.771739 2.436427 23 C 5.072799 5.079143 2.793636 5.204041 6.524032 24 C 4.935869 5.490910 7.009867 5.344577 3.583563 25 C 5.611927 3.472435 4.080325 6.529030 6.168007 26 C 6.158721 6.669451 8.315894 6.586326 4.723250 27 C 5.211491 5.672557 6.991411 5.420175 4.117479 28 C 7.349480 7.778530 9.410148 7.667371 5.971334 29 C 6.572344 6.939473 8.257726 6.687139 5.502444 30 C 7.529359 7.897938 9.386792 7.713419 6.299076 31 C 8.909711 9.220084 10.687393 9.026510 7.716496 32 H 1.094018 2.828860 2.627420 2.153141 2.111453 33 H 2.842765 1.091827 3.461256 4.173575 2.617418 34 H 2.742323 1.089220 2.867183 4.223691 3.050083 35 H 2.163913 4.176495 3.550946 1.090368 2.747184 36 H 2.171226 4.247187 2.714186 1.092635 3.446216 37 H 2.164487 4.705741 4.023704 1.092572 2.726993 38 H 3.221839 2.417875 2.722722 3.769859 3.749313 39 H 3.734444 3.886453 2.127910 3.601474 4.925732 40 H 5.168279 5.065820 3.424042 5.673224 6.472394 41 H 5.612477 5.716063 3.422344 5.377191 7.015082 42 H 4.980528 2.865936 3.743281 6.268882 5.552635 43 H 4.951116 5.401016 7.171633 5.816157 3.496374 44 H 6.468724 4.455439 4.879419 7.253234 7.020774 45 H 6.341752 6.891236 8.599825 6.866391 4.849575 46 H 4.559763 5.025274 6.126424 4.693486 3.710006 47 H 8.288356 8.705815 10.403393 8.627841 6.867913 48 H 7.036799 7.339334 8.492030 7.036241 6.134480 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621697 6.789945 0.000000 19 C 1.383619 2.782380 7.983401 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487644 4.161103 6.813717 4.212247 4.793770 22 C 6.644313 7.271883 1.367388 7.998524 8.540136 23 C 2.365483 2.384967 8.628553 1.386205 1.385151 24 C 7.888439 7.760685 1.475649 9.242667 9.133609 25 C 4.662735 4.193645 7.295993 5.277358 4.855273 26 C 9.112961 9.125330 2.510954 10.478910 10.492749 27 C 8.055436 7.514517 2.481610 9.363058 8.893306 28 C 10.298868 10.110882 3.780990 11.657814 11.491552 29 C 9.372069 8.678063 3.761301 10.661686 10.045543 30 C 10.417491 9.913679 4.270408 11.743439 11.291783 31 C 11.764043 11.132017 5.706263 13.075063 12.499819 32 H 2.754741 3.832065 4.311446 3.978488 4.800772 33 H 4.136269 4.474360 3.591187 5.461130 5.727013 34 H 2.925699 4.169652 4.659806 4.208705 5.169070 35 H 4.587805 3.832096 4.098124 5.611660 4.994779 36 H 3.412816 2.987132 5.353027 4.197474 3.843643 37 H 4.583977 4.616387 4.323878 5.549629 5.573304 38 H 4.000695 2.892914 4.896596 5.052340 4.206133 39 H 3.348493 1.083079 6.577575 3.865396 2.147660 40 H 2.151835 3.864704 8.638638 1.082374 3.408568 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383805 4.640776 7.060604 4.035262 5.154140 43 H 7.560147 8.308701 2.211073 8.903836 9.563794 44 H 5.548158 4.734364 8.026727 6.045169 5.287492 45 H 9.254172 9.528920 2.741256 10.620370 10.868868 46 H 7.274335 6.540522 2.666888 8.539933 7.911092 47 H 11.240574 11.147394 4.656994 12.607122 12.525800 48 H 9.695917 8.747351 4.628863 10.931763 10.082745 21 22 23 24 25 21 C 0.000000 22 C 6.862487 0.000000 23 C 4.793704 8.833710 0.000000 24 C 7.811228 2.540009 9.774905 0.000000 25 C 2.087925 7.700452 5.339126 7.992518 0.000000 26 C 8.931702 3.037010 11.082750 1.399785 9.188733 27 C 7.878944 3.763284 9.707800 1.399728 7.698521 28 C 9.957258 4.417220 12.178455 2.421144 10.001391 29 C 9.021558 4.947075 10.936445 2.420535 8.646812 30 C 9.999570 5.212819 12.114642 2.794989 9.757246 31 C 11.228908 6.624941 13.385384 4.230870 10.833901 32 H 4.830905 4.224763 4.834288 5.692923 5.969446 33 H 3.244511 3.825825 6.113912 4.578427 3.881779 34 H 2.647958 4.482017 5.158034 5.913741 4.134851 35 H 6.334691 4.872583 5.753828 4.900567 6.506168 36 H 6.022768 5.793868 4.352246 6.403370 6.492631 37 H 6.910356 4.664232 5.962945 5.391168 7.550670 38 H 3.711068 5.643492 5.102304 5.563327 3.195962 39 H 4.619186 7.250461 3.371471 7.377850 4.220319 40 H 4.692914 8.503465 2.160548 9.962321 5.997882 41 H 5.606956 9.411274 2.142773 9.805368 5.342032 42 H 1.080417 6.904654 4.870580 8.178580 3.147410 43 H 7.598901 1.079762 9.802714 2.944439 8.502087 44 H 3.131663 8.541793 5.902459 8.587425 1.080221 45 H 9.148712 2.750414 11.338875 2.161120 9.630508 46 H 7.193606 4.020117 8.789930 2.144556 6.896803 47 H 10.856475 5.083086 13.175909 3.404638 10.961732 48 H 9.290888 5.885388 11.076374 3.404059 8.677939 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807961 6.138668 8.075137 7.516935 8.387211 33 H 5.718895 4.781806 6.787758 6.016543 6.917032 34 H 6.978607 6.316805 8.182761 7.624303 8.468880 35 H 6.199248 4.730605 7.145888 5.910326 7.024077 36 H 7.666260 6.397387 8.729704 7.633871 8.718012 37 H 6.498518 5.637148 7.608760 6.883563 7.779269 38 H 6.920269 5.145084 7.755588 6.216123 7.451831 39 H 8.770520 6.954165 9.648411 8.025159 9.319320 40 H 11.140768 10.190233 12.368421 11.516059 12.542579 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231447 8.412895 10.340197 9.614134 10.515652 43 H 2.935186 4.300490 4.264965 5.302333 5.289538 44 H 9.786373 8.143540 10.491218 8.971993 10.120426 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229848 3.324484 0.000000 34 H 9.832352 2.600311 1.779572 0.000000 35 H 8.272726 3.058828 4.255722 4.717507 0.000000 36 H 10.003895 2.497818 4.736514 4.539449 1.776682 37 H 9.097551 2.479705 4.891966 4.857301 1.774825 38 H 8.616343 4.034446 2.553442 3.474544 3.463093 39 H 10.468853 4.281085 4.507415 4.623637 3.497841 40 H 13.900852 4.514715 6.141012 4.682636 6.493118 41 H 12.953331 5.773594 6.576038 6.170919 5.545554 42 H 11.793862 4.750610 3.640971 2.545055 6.731800 43 H 6.630683 5.161705 4.657618 5.256090 5.931002 44 H 11.101158 6.907145 4.770756 5.186336 7.115285 45 H 4.585070 6.837377 5.980124 7.034208 6.637998 46 H 4.601957 5.569601 4.236722 5.782605 3.917288 47 H 2.672987 8.953392 7.704766 9.042250 8.149809 48 H 2.675109 8.045867 6.467179 8.129136 6.150818 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967251 4.805642 0.000000 39 H 3.106235 4.656201 2.418276 0.000000 40 H 5.015861 6.213966 6.027258 4.947688 0.000000 41 H 4.496415 6.265197 4.757433 2.498573 4.295687 42 H 6.249185 7.040888 4.525799 5.268850 4.283321 43 H 6.834171 5.632803 6.630842 8.308555 9.340954 44 H 7.179362 8.307598 3.721488 4.599607 6.795823 45 H 7.954369 6.669031 7.476432 9.284419 11.194590 46 H 5.593479 5.068626 4.187218 5.924883 9.419237 47 H 9.702692 8.500475 8.802332 10.710313 13.280706 48 H 7.897205 7.324821 6.270277 7.989297 11.843363 41 42 43 44 45 41 H 0.000000 42 H 6.057124 0.000000 43 H 10.454117 7.573245 0.000000 44 H 5.576967 4.162660 9.346154 0.000000 45 H 11.632318 9.326066 2.300771 10.309526 0.000000 46 H 8.412646 7.795729 4.762619 7.313223 4.292191 47 H 13.167650 11.193247 4.724822 11.460981 2.458076 48 H 10.446751 9.977328 6.318523 8.879984 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832814 0.0629472 0.0598731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0766736353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0344901101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30239.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 2304. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3341 2937. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2905 1143. Error on total polarization charges = 0.00505 SCF Done: E(RwB97XD) = -1794.98540956 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 0.000000008 -0.000001408 -0.000000832 2 9 0.000000024 -0.000000978 -0.000000438 3 9 -0.000000023 0.000000739 -0.000000367 4 8 -0.000000043 0.000000655 0.000000165 5 7 0.000000093 -0.000000420 0.000001177 6 7 0.000000034 -0.000000181 -0.000000565 7 7 -0.000000118 0.000000183 0.000001564 8 7 -0.000000061 -0.000000328 0.000001966 9 7 0.000000058 0.000000955 0.000000474 10 6 0.000000035 0.000000058 -0.000000032 11 6 0.000000006 -0.000000198 -0.000000787 12 6 -0.000000011 -0.000000544 0.000000545 13 6 0.000000003 0.000000229 -0.000000141 14 6 -0.000000005 0.000000491 -0.000001336 15 6 0.000000060 -0.000000477 -0.000000779 16 6 0.000000023 -0.000000293 -0.000000277 17 6 -0.000000057 0.000000934 -0.000000096 18 6 -0.000000030 -0.000000546 -0.000000540 19 6 -0.000000014 -0.000000140 -0.000000402 20 6 0.000000009 0.000001139 -0.000000123 21 6 0.000000050 -0.000000730 0.000001502 22 6 0.000000055 -0.000001363 -0.000000698 23 6 -0.000000015 0.000000578 -0.000000302 24 6 -0.000000047 -0.000000268 -0.000000333 25 6 0.000000059 0.000000255 0.000002108 26 6 0.000000052 -0.000000718 -0.000000377 27 6 -0.000000004 0.000000438 -0.000000019 28 6 0.000000083 -0.000000305 -0.000000308 29 6 0.000000074 0.000000744 0.000000255 30 6 0.000000086 0.000000373 0.000000083 31 6 -0.000000310 0.000000543 0.000000462 32 1 -0.000000003 -0.000000570 -0.000001034 33 1 0.000000001 -0.000000602 0.000000640 34 1 0.000000038 -0.000001087 0.000000315 35 1 -0.000000014 0.000000901 -0.000001128 36 1 -0.000000014 0.000000722 -0.000001398 37 1 -0.000000004 0.000000302 -0.000001858 38 1 0.000000001 0.000000741 0.000000717 39 1 -0.000000036 0.000001352 0.000000090 40 1 0.000000012 -0.000000568 -0.000000528 41 1 -0.000000038 0.000001677 -0.000000041 42 1 0.000000019 -0.000001238 0.000001272 43 1 0.000000044 -0.000001770 -0.000000698 44 1 -0.000000025 0.000000625 0.000002491 45 1 0.000000023 -0.000001216 -0.000000653 46 1 -0.000000011 0.000000715 0.000000071 47 1 -0.000000019 -0.000000668 -0.000000268 48 1 -0.000000047 0.000001264 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000033 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 2.32D-11 DEPred=-5.16D-11 R=-4.50D-01 Trust test=-4.50D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00263 0.00368 0.00387 0.00496 0.00566 Eigenvalues --- 0.00642 0.01113 0.01240 0.01532 0.01697 Eigenvalues --- 0.01787 0.01845 0.01974 0.02013 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02183 0.02196 Eigenvalues --- 0.02214 0.02232 0.02239 0.02253 0.02277 Eigenvalues --- 0.02285 0.02294 0.02367 0.02436 0.02497 Eigenvalues --- 0.02527 0.03047 0.03458 0.03910 0.04815 Eigenvalues --- 0.05046 0.05158 0.05430 0.05604 0.05686 Eigenvalues --- 0.05775 0.06224 0.06496 0.06994 0.08036 Eigenvalues --- 0.08286 0.08463 0.09250 0.09997 0.12379 Eigenvalues --- 0.13507 0.14304 0.15277 0.15685 0.15735 Eigenvalues --- 0.15915 0.15975 0.15989 0.15996 0.16005 Eigenvalues --- 0.16026 0.16045 0.16135 0.16560 0.16937 Eigenvalues --- 0.17666 0.19279 0.20992 0.21739 0.21925 Eigenvalues --- 0.22499 0.22802 0.22901 0.23616 0.23821 Eigenvalues --- 0.24243 0.24297 0.24553 0.24887 0.25299 Eigenvalues --- 0.25672 0.25908 0.26529 0.27040 0.27241 Eigenvalues --- 0.28363 0.29257 0.29898 0.31401 0.31461 Eigenvalues --- 0.32490 0.33154 0.34011 0.34099 0.34434 Eigenvalues --- 0.34574 0.34650 0.34832 0.34857 0.35291 Eigenvalues --- 0.35424 0.35494 0.35531 0.35643 0.35657 Eigenvalues --- 0.35777 0.35963 0.36147 0.36364 0.36786 Eigenvalues --- 0.37642 0.39008 0.41808 0.42569 0.42917 Eigenvalues --- 0.43040 0.44019 0.44291 0.45992 0.46320 Eigenvalues --- 0.46816 0.47201 0.47552 0.47860 0.48606 Eigenvalues --- 0.48955 0.49592 0.49832 0.51142 0.51693 Eigenvalues --- 0.53198 0.53596 0.55245 0.56350 0.61206 Eigenvalues --- 0.63876 0.68613 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.07734082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62614954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 0.00000 0.00000 0.00000 0.00000 3.30170 R2 3.24482 -0.00000 0.00000 0.00000 0.00000 3.24482 R3 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R4 2.53044 0.00000 0.00000 0.00000 0.00000 2.53044 R5 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R6 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R7 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R8 2.73712 0.00000 0.00000 -0.00000 -0.00000 2.73712 R9 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.44831 0.00000 0.00000 0.00000 0.00000 2.44831 R11 2.60508 -0.00000 0.00000 -0.00000 -0.00000 2.60508 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R14 2.56003 -0.00000 0.00000 -0.00000 -0.00000 2.56003 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.94593 -0.00000 0.00000 -0.00000 -0.00000 2.94593 R17 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R18 2.90248 0.00000 0.00000 0.00000 0.00000 2.90248 R19 2.89511 -0.00000 0.00000 -0.00000 -0.00000 2.89511 R20 2.84763 0.00000 0.00000 -0.00000 -0.00000 2.84763 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R24 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R25 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R29 2.61466 0.00000 0.00000 0.00000 0.00000 2.61466 R30 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R33 2.78857 -0.00000 0.00000 -0.00000 -0.00000 2.78857 R34 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R35 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R36 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R39 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R40 2.64521 0.00000 0.00000 0.00000 0.00000 2.64521 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R42 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04965 -0.00000 0.00000 -0.00000 -0.00000 2.04965 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R47 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R48 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R49 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R50 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R51 2.71342 -0.00000 0.00000 -0.00000 -0.00000 2.71342 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.87700 0.00000 0.00000 0.00000 0.00000 1.87700 A3 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.26943 0.00000 0.00000 0.00000 0.00000 2.26943 A6 1.95432 -0.00000 0.00000 -0.00000 -0.00000 1.95432 A7 1.79069 0.00000 0.00000 0.00000 0.00000 1.79069 A8 1.78986 -0.00000 0.00000 -0.00000 -0.00000 1.78986 A9 1.87516 -0.00000 0.00000 0.00000 0.00000 1.87516 A10 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92276 -0.00000 0.00000 -0.00000 -0.00000 1.92276 A15 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A16 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 A17 1.85648 0.00000 0.00000 -0.00000 -0.00000 1.85648 A18 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A19 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A20 1.87595 -0.00000 0.00000 0.00000 0.00000 1.87595 A21 1.93329 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2.08224 A40 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15912 -0.00000 0.00000 0.00000 0.00000 2.15912 A42 2.13231 -0.00000 0.00000 -0.00000 -0.00000 2.13231 A43 2.05625 0.00000 0.00000 -0.00000 -0.00000 2.05625 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 2.00299 0.00000 0.00000 0.00000 0.00000 2.00299 A46 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A49 2.11256 -0.00000 0.00000 -0.00000 -0.00000 2.11256 A50 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A52 2.12117 -0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A54 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A55 2.14067 -0.00000 0.00000 -0.00000 -0.00000 2.14067 A56 2.21321 0.00000 0.00000 0.00000 0.00000 2.21321 A57 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A58 2.11217 -0.00000 0.00000 0.00000 0.00000 2.11217 A59 2.24925 -0.00000 0.00000 -0.00000 -0.00000 2.24925 A60 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A63 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12325 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A66 2.00485 -0.00000 0.00000 -0.00000 -0.00000 2.00485 A67 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A68 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A69 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A72 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A73 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A74 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10111 A77 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A78 2.09085 0.00000 0.00000 -0.00000 -0.00000 2.09085 A79 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A80 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A81 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A82 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A83 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D2 -3.13831 -0.00000 0.00000 0.00000 0.00000 -3.13831 D3 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D4 3.12241 -0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.82730 0.00000 0.00000 0.00000 0.00000 -2.82729 D6 -0.74197 0.00000 0.00000 0.00000 0.00000 -0.74197 D7 1.37385 -0.00000 0.00000 0.00000 0.00000 1.37386 D8 3.03543 0.00000 0.00000 0.00000 0.00000 3.03543 D9 0.01182 0.00000 0.00000 0.00000 0.00000 0.01182 D10 -1.03352 0.00000 0.00000 0.00000 0.00000 -1.03352 D11 1.04952 0.00000 0.00000 -0.00000 -0.00000 1.04952 D12 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D13 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 D14 -2.23755 -0.00000 0.00000 -0.00000 -0.00000 -2.23755 D15 -0.17140 0.00000 0.00000 0.00000 0.00000 -0.17140 D16 -0.01814 0.00000 0.00000 0.00000 0.00000 -0.01814 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.02636 0.00000 0.00000 0.00000 0.00000 -3.02636 D19 0.11947 0.00000 0.00000 -0.00000 -0.00000 0.11947 D20 -0.00572 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D21 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D22 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12672 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D26 0.01559 -0.00000 0.00000 -0.00000 -0.00000 0.01559 D27 -3.13047 -0.00000 0.00000 -0.00000 -0.00000 -3.13047 D28 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00833 D29 3.13915 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-0.00000 -0.00000 1.21022 D48 -3.05757 0.00000 0.00000 0.00000 0.00000 -3.05757 D49 0.08103 0.00000 0.00000 0.00000 0.00000 0.08103 D50 1.16396 0.00000 0.00000 0.00000 0.00000 1.16396 D51 -1.98063 0.00000 0.00000 0.00000 0.00000 -1.98063 D52 -0.95432 0.00000 0.00000 0.00000 0.00000 -0.95432 D53 2.18427 -0.00000 0.00000 0.00000 0.00000 2.18428 D54 1.11753 -0.00000 0.00000 0.00000 0.00000 1.11753 D55 -0.98368 -0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07386 -0.00000 0.00000 0.00000 0.00000 -3.07386 D57 -1.06752 0.00000 0.00000 0.00000 0.00000 -1.06752 D58 3.11445 0.00000 0.00000 0.00000 0.00000 3.11445 D59 1.02427 0.00000 0.00000 0.00000 0.00000 1.02428 D60 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D61 1.05889 0.00000 0.00000 0.00000 0.00000 1.05889 D62 -1.03129 0.00000 0.00000 0.00000 0.00000 -1.03129 D63 1.92794 0.00000 0.00000 0.00002 0.00002 1.92795 D64 -1.21770 0.00000 0.00000 0.00002 0.00002 -1.21768 D65 -2.17886 0.00000 0.00000 0.00002 0.00002 -2.17885 D66 0.95868 0.00000 0.00000 0.00002 0.00002 0.95870 D67 -0.10693 0.00000 0.00000 0.00002 0.00002 -0.10691 D68 3.03062 0.00000 0.00000 0.00002 0.00002 3.03064 D69 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D70 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D71 -3.13978 0.00000 0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D74 0.01367 0.00000 0.00000 0.00000 0.00000 0.01367 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D77 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D78 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D79 0.00311 0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D83 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D86 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12281 D87 3.13063 -0.00000 0.00000 -0.00001 -0.00001 3.13062 D88 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D89 -2.93458 0.00000 0.00000 0.00002 0.00002 -2.93456 D90 0.20890 0.00000 0.00000 0.00002 0.00002 0.20892 D91 0.22276 0.00000 0.00000 0.00002 0.00002 0.22279 D92 -2.91694 0.00000 0.00000 0.00002 0.00002 -2.91692 D93 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D96 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D99 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D100 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D102 0.02637 0.00000 0.00000 0.00000 0.00000 0.02637 D103 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D104 -3.11710 0.00000 0.00000 0.00000 0.00000 -3.11710 D105 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D106 -0.00902 -0.00000 0.00000 -0.00000 -0.00000 -0.00902 D107 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D108 3.13441 0.00000 0.00000 -0.00000 -0.00000 3.13441 D109 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D110 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D111 3.12248 0.00000 0.00000 -0.00000 -0.00000 3.12248 D112 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D116 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D117 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D118 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D119 3.13268 0.00000 0.00000 -0.00000 -0.00000 3.13268 D120 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D121 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D122 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 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 0.000030 0.000004 NO Predicted change in Energy=-8.009117D-12 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) 1.7472 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7171 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3541 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3391 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4045 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9723 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3529 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4484 -DE/DX = 0.0 ! ! R9 R(5,21) 1.342 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2956 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3785 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3222 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3214 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3547 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1595 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5589 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5488 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5359 -DE/DX = 0.0 ! ! R19 R(11,14) 1.532 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5069 -DE/DX = 0.0 ! ! R21 R(11,32) 1.094 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0892 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3933 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3947 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0904 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0926 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3836 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3903 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3674 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4756 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3862 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3852 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0804 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3998 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3997 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0802 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3856 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0846 -DE/DX = 0.0 ! ! R45 R(27,29) 1.386 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0837 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3994 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3989 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0841 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4359 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3807 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5439 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1162 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4295 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.0286 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9744 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5991 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5514 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4389 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9534 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.596 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.2863 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3606 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.1658 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3213 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.191 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3683 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2691 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.0125 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.4842 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7694 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.7369 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6627 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6684 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.5967 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3579 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0158 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6136 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3704 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.0702 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5148 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9855 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9516 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7886 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4873 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7762 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1707 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.0527 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3034 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9872 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7084 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1721 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8143 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0119 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7627 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.6627 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5691 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3031 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0407 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6561 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.476 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5342 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9898 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.541 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6511 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8075 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1042 -DE/DX = 0.0 ! ! A58 A(1,22,43) 121.0183 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8723 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5468 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4838 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9695 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6533 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.2994 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.0472 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8695 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.651 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.4786 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7413 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3575 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8961 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.661 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8855 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4535 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7264 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.385 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8874 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7971 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3455 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8574 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0246 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9107 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0644 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9372 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9551 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3954 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.8118 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3427 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.9006 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.992 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -42.5117 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 78.7162 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.9171 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.6771 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.2164 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.1333 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.5149 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.448 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.2023 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.8207 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.0393 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2038 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.3978 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8453 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3278 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.8888 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0537 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1481 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1186 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.5508 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.8932 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3625 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4775 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8599 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.6927 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.4215 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.3208 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.3175 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.2033 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.0544 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.3871 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.4988 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.241 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.8881 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.5026 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.1692 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.417 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.1922 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.4744 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.6021 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.9928 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.3406 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.1856 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.6426 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.6899 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.4819 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.6784 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.1498 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0298 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3606 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.119 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.1645 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.4451 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6867 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9398 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6697 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0887 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.4635 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.7682 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.8389 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.9295 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.1255 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.6428 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0613 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.5589 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.8963 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2761 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.6829 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.7831 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1563 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3777 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8064 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0892 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1781 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7175 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0497 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9782 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5737 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4542 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2434 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.9237 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3713 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.2043 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -168.1378 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 11.9703 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 12.7647 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -167.1273 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9886 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0486 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1165 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9435 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.903 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1576 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0695 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8699 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3156 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.5112 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5766 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.5966 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.417 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.5168 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4778 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.5884 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2804 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8889 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9048 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.7038 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.085 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8307 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) -179.9823 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.1021 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.121 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9358 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.4895 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.3253 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.2181 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9674 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.8658 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719625 2.594778 2 9 0 -3.548517 -0.954895 1.778505 3 9 0 -6.994513 -0.945107 -1.383054 4 8 0 -0.814690 0.222643 -1.277994 5 7 0 -2.097999 2.014387 0.698628 6 7 0 1.549825 -1.063077 0.252813 7 7 0 -1.832727 2.723099 -0.422849 8 7 0 -3.638207 3.568420 0.633447 9 7 0 8.612192 1.019555 -1.665235 10 6 0 -1.509668 -0.228762 -0.144010 11 6 0 -0.881533 -1.592024 0.276925 12 6 0 -1.347368 0.810990 0.992429 13 6 0 -2.997371 -0.431828 -0.467398 14 6 0 -0.813205 -2.562860 -0.906254 15 6 0 0.483080 -1.423700 0.893567 16 6 0 -3.942582 -0.781233 0.494735 17 6 0 -3.470294 -0.266385 -1.769015 18 6 0 2.649751 -0.992324 1.080795 19 6 0 -5.287162 -0.959138 0.221142 20 6 0 -4.810800 -0.435660 -2.096729 21 6 0 -3.181721 2.524933 1.303451 22 6 0 2.404307 -1.311013 2.387678 23 6 0 -5.698463 -0.778927 -1.090316 24 6 0 3.943174 -0.575758 0.505409 25 6 0 -2.782915 3.642514 -0.414512 26 6 0 5.141588 -0.713906 1.215421 27 6 0 3.975195 -0.026331 -0.781581 28 6 0 6.343833 -0.303457 0.662338 29 6 0 5.172840 0.385507 -1.344694 30 6 0 6.363315 0.250316 -0.622636 31 6 0 7.607191 0.675723 -1.200180 32 1 0 -1.539496 -2.010865 1.044084 33 1 0 -0.290363 1.069799 1.080993 34 1 0 -1.705058 0.422706 1.945159 35 1 0 -0.146049 -2.170424 -1.674238 36 1 0 -1.805623 -2.709169 -1.339326 37 1 0 -0.434433 -3.531899 -0.572774 38 1 0 -0.993033 1.173836 -1.371659 39 1 0 -2.753550 -0.004721 -2.537696 40 1 0 -5.985370 -1.226496 1.003804 41 1 0 -5.166807 -0.304897 -3.111235 42 1 0 -3.589862 2.111586 2.214421 43 1 0 3.087503 -1.315949 3.223803 44 1 0 -2.853543 4.391722 -1.189481 45 1 0 5.144370 -1.157761 2.205068 46 1 0 3.046740 0.073190 -1.331543 47 1 0 7.268800 -0.414814 1.216652 48 1 0 5.191361 0.812901 -2.340864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441135 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606226 4.266449 6.290063 0.000000 5 N 5.064211 3.476603 6.088338 2.960450 0.000000 6 N 2.560556 5.322831 8.700327 3.096348 4.793345 7 N 5.959155 4.617091 6.404824 2.831952 1.352905 8 N 7.145755 4.666859 5.975198 4.777037 2.188951 9 N 9.352724 12.792210 15.732411 9.468428 11.012980 10 C 3.850620 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126256 6.367304 2.390660 3.829338 12 C 3.656255 2.929389 6.373150 2.405144 1.448424 13 C 5.007400 2.370958 4.132677 2.418573 2.855251 14 C 3.925581 4.156371 6.407264 2.810199 5.017722 15 C 1.747183 4.154114 7.831121 3.018331 4.303534 16 C 5.225512 1.354072 3.587092 3.732833 3.355525 17 C 6.241866 3.614563 3.609674 2.744537 3.629653 18 C 2.536185 6.237526 9.954125 4.363757 5.632716 19 C 6.530945 2.334156 2.342795 4.862820 4.386412 20 C 7.387506 4.108576 2.353183 4.131899 4.601743 21 C 5.927727 3.531206 5.813421 4.191328 1.341984 22 C 1.717087 5.994499 10.133613 5.113823 5.846531 23 C 7.486019 3.589340 1.339051 4.988948 4.895535 24 C 3.984185 7.608545 11.105661 5.143466 6.575862 25 C 7.091262 5.150887 6.302531 4.039187 2.087819 26 C 4.712210 8.711662 12.413318 6.524683 7.753855 27 C 4.967137 8.001407 11.024537 4.821972 6.575655 28 C 6.085796 9.976411 13.509508 7.435464 8.754327 29 C 6.286282 9.360187 12.239954 5.990116 7.726158 30 C 6.763715 10.269490 13.432753 7.207913 8.743656 31 C 8.195604 11.661102 14.692525 8.434418 9.979389 32 H 2.780067 2.385501 6.064986 3.302415 4.078471 33 H 3.339709 3.898907 7.421388 2.560744 2.075090 34 H 3.322081 2.307357 6.397363 3.349850 2.059537 35 H 4.385162 4.997573 6.963308 2.516120 5.191652 36 H 4.794247 3.979451 5.480731 3.095356 5.152740 37 H 3.836576 4.676215 7.098077 3.839077 5.928339 38 H 5.209703 4.580996 6.364575 0.972290 2.492702 39 H 6.446257 4.490478 4.494808 2.323299 3.870444 40 H 6.937741 2.571416 2.606653 5.834598 5.070316 41 H 8.340396 5.191427 2.595570 4.751841 5.414030 42 H 5.801079 3.097585 5.820382 4.844238 2.129021 43 H 2.454606 6.801177 11.090884 6.153092 6.660111 44 H 8.040571 6.154530 6.757725 4.641764 3.128502 45 H 4.447790 8.705710 12.659870 7.039007 8.048838 46 H 4.889550 7.363883 10.092886 3.864692 5.861585 47 H 6.789964 10.845354 14.507990 8.483656 9.690526 48 H 7.106671 9.822412 12.349232 6.127867 7.988545 6 7 8 9 10 6 N 0.000000 7 N 5.121845 0.000000 8 N 6.965007 2.256122 0.000000 9 N 7.608764 10.655604 12.722143 0.000000 10 C 3.195942 2.982549 4.421957 10.311376 0.000000 11 C 2.488346 4.473783 5.861445 10.036092 1.558918 12 C 3.528865 2.427909 3.602809 10.310165 1.548845 13 C 4.646953 3.363324 4.198156 11.761092 1.535929 14 C 3.029306 5.405041 6.924154 10.111769 2.552272 15 C 1.295592 4.928676 6.478728 8.865632 2.544698 16 C 5.504951 4.192110 4.362495 12.865871 2.575323 17 C 5.470293 3.664807 4.528328 12.151168 2.546785 18 C 1.378549 6.013145 7.780676 6.865788 4.402720 19 C 6.837850 5.089864 4.836097 14.165652 3.864744 20 C 6.809666 4.652801 4.986130 13.508537 3.841014 21 C 6.030355 2.199810 1.321419 12.254617 3.531818 22 C 2.312847 6.490421 7.962296 7.771454 4.785385 23 C 7.377155 5.258671 5.110327 14.434678 4.329455 24 C 2.455485 6.716037 8.641061 5.390404 5.502330 25 C 6.431216 1.322215 1.354708 11.759791 4.084251 26 C 3.734876 7.945942 9.785796 4.831994 6.806072 27 C 2.833238 6.435838 8.537472 4.834921 5.525505 28 C 4.871062 8.786000 10.706698 3.509048 7.895141 29 C 4.216238 7.442587 9.574890 3.511966 6.817248 30 C 5.065679 8.563274 10.612163 2.595417 7.902054 31 C 6.467325 9.690616 11.755375 1.159536 9.222294 32 H 3.326908 4.964705 5.975084 10.935293 2.142044 33 H 2.936211 2.715478 4.201364 9.316639 2.161851 34 H 3.958010 3.303872 3.918312 10.947000 2.197093 35 H 2.795662 5.325169 7.103162 9.321096 2.823315 36 H 4.062457 5.509102 6.830690 11.069800 2.769258 37 H 3.273218 6.411139 7.882491 10.185806 3.500098 38 H 3.756170 2.001384 4.092850 9.610949 1.934247 39 H 5.236992 3.572323 4.858611 11.445104 2.706874 40 H 7.574288 5.905851 5.351406 15.008575 4.727034 41 H 7.550152 5.245214 5.600165 13.917827 4.710083 42 H 6.351596 3.227485 2.150390 12.850462 3.920029 43 H 3.354874 7.336254 8.706444 7.738182 5.801562 44 H 7.157142 2.100975 2.148626 11.960807 4.924213 45 H 4.091579 8.405170 10.096555 5.634336 7.117403 46 H 2.458056 5.626450 7.795276 5.655193 4.718290 47 H 5.835744 9.765871 11.626224 3.488179 8.885242 48 H 4.848427 7.527646 9.716001 3.493030 7.128466 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082932 0.000000 15 C 1.506900 2.890355 3.866468 2.493471 0.000000 16 C 3.174089 3.085127 1.393272 3.863931 4.489801 17 C 3.555963 3.645974 1.394717 3.616390 4.904884 18 C 3.670942 4.385967 5.882265 4.290339 2.217116 19 C 4.451205 4.387507 2.448527 4.884592 5.827835 20 C 4.733978 4.805455 2.437880 4.682198 6.159810 21 C 4.826381 2.529661 3.451424 6.031443 5.402820 22 C 3.915481 4.530417 6.172726 4.771739 2.436427 23 C 5.072799 5.079143 2.793636 5.204041 6.524032 24 C 4.935869 5.490910 7.009867 5.344577 3.583563 25 C 5.611927 3.472435 4.080325 6.529030 6.168007 26 C 6.158721 6.669451 8.315894 6.586326 4.723250 27 C 5.211491 5.672557 6.991411 5.420175 4.117479 28 C 7.349480 7.778530 9.410148 7.667371 5.971334 29 C 6.572344 6.939473 8.257726 6.687139 5.502444 30 C 7.529359 7.897938 9.386792 7.713419 6.299076 31 C 8.909711 9.220084 10.687393 9.026510 7.716496 32 H 1.094018 2.828860 2.627420 2.153141 2.111453 33 H 2.842765 1.091827 3.461256 4.173575 2.617418 34 H 2.742323 1.089220 2.867183 4.223691 3.050083 35 H 2.163913 4.176495 3.550946 1.090368 2.747184 36 H 2.171226 4.247187 2.714186 1.092635 3.446216 37 H 2.164487 4.705741 4.023704 1.092572 2.726993 38 H 3.221839 2.417875 2.722722 3.769859 3.749313 39 H 3.734444 3.886453 2.127910 3.601474 4.925732 40 H 5.168279 5.065820 3.424042 5.673224 6.472394 41 H 5.612477 5.716063 3.422344 5.377191 7.015082 42 H 4.980528 2.865936 3.743281 6.268882 5.552635 43 H 4.951116 5.401016 7.171633 5.816157 3.496374 44 H 6.468724 4.455439 4.879419 7.253234 7.020774 45 H 6.341752 6.891236 8.599825 6.866391 4.849575 46 H 4.559763 5.025274 6.126424 4.693486 3.710006 47 H 8.288356 8.705815 10.403393 8.627841 6.867913 48 H 7.036799 7.339334 8.492030 7.036241 6.134480 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621697 6.789945 0.000000 19 C 1.383619 2.782380 7.983401 0.000000 20 C 2.754797 1.390326 8.128121 2.423525 0.000000 21 C 3.487644 4.161103 6.813717 4.212247 4.793770 22 C 6.644313 7.271883 1.367388 7.998524 8.540136 23 C 2.365483 2.384967 8.628553 1.386205 1.385151 24 C 7.888439 7.760685 1.475649 9.242667 9.133609 25 C 4.662735 4.193645 7.295993 5.277358 4.855273 26 C 9.112961 9.125330 2.510954 10.478910 10.492749 27 C 8.055436 7.514517 2.481610 9.363058 8.893306 28 C 10.298868 10.110882 3.780990 11.657814 11.491552 29 C 9.372069 8.678063 3.761301 10.661686 10.045543 30 C 10.417491 9.913679 4.270408 11.743439 11.291783 31 C 11.764043 11.132017 5.706263 13.075063 12.499819 32 H 2.754741 3.832065 4.311446 3.978488 4.800772 33 H 4.136269 4.474360 3.591187 5.461130 5.727013 34 H 2.925699 4.169652 4.659806 4.208705 5.169070 35 H 4.587805 3.832096 4.098124 5.611660 4.994779 36 H 3.412816 2.987132 5.353027 4.197474 3.843643 37 H 4.583977 4.616387 4.323878 5.549629 5.573304 38 H 4.000695 2.892914 4.896596 5.052340 4.206133 39 H 3.348493 1.083079 6.577575 3.865396 2.147660 40 H 2.151835 3.864704 8.638638 1.082374 3.408568 41 H 3.837791 2.163607 8.896305 3.398124 1.083080 42 H 3.383805 4.640776 7.060604 4.035262 5.154140 43 H 7.560147 8.308701 2.211073 8.903836 9.563794 44 H 5.548158 4.734364 8.026727 6.045169 5.287492 45 H 9.254172 9.528920 2.741256 10.620370 10.868868 46 H 7.274335 6.540522 2.666888 8.539933 7.911092 47 H 11.240574 11.147394 4.656994 12.607122 12.525800 48 H 9.695917 8.747351 4.628863 10.931763 10.082745 21 22 23 24 25 21 C 0.000000 22 C 6.862487 0.000000 23 C 4.793704 8.833710 0.000000 24 C 7.811228 2.540009 9.774905 0.000000 25 C 2.087925 7.700452 5.339126 7.992518 0.000000 26 C 8.931702 3.037010 11.082750 1.399785 9.188733 27 C 7.878944 3.763284 9.707800 1.399728 7.698521 28 C 9.957258 4.417220 12.178455 2.421144 10.001391 29 C 9.021558 4.947075 10.936445 2.420535 8.646812 30 C 9.999570 5.212819 12.114642 2.794989 9.757246 31 C 11.228908 6.624941 13.385384 4.230870 10.833901 32 H 4.830905 4.224763 4.834288 5.692923 5.969446 33 H 3.244511 3.825825 6.113912 4.578427 3.881779 34 H 2.647958 4.482017 5.158034 5.913741 4.134851 35 H 6.334691 4.872583 5.753828 4.900567 6.506168 36 H 6.022768 5.793868 4.352246 6.403370 6.492631 37 H 6.910356 4.664232 5.962945 5.391168 7.550670 38 H 3.711068 5.643492 5.102304 5.563327 3.195962 39 H 4.619186 7.250461 3.371471 7.377850 4.220319 40 H 4.692914 8.503465 2.160548 9.962321 5.997882 41 H 5.606956 9.411274 2.142773 9.805368 5.342032 42 H 1.080417 6.904654 4.870580 8.178580 3.147410 43 H 7.598901 1.079762 9.802714 2.944439 8.502087 44 H 3.131663 8.541793 5.902459 8.587425 1.080221 45 H 9.148712 2.750414 11.338875 2.161120 9.630508 46 H 7.193606 4.020117 8.789930 2.144556 6.896803 47 H 10.856475 5.083086 13.175909 3.404638 10.961732 48 H 9.290888 5.885388 11.076374 3.404059 8.677939 26 27 28 29 30 26 C 0.000000 27 C 2.412727 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386022 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720941 3.722834 2.454352 2.455845 1.435882 32 H 6.807961 6.138668 8.075137 7.516935 8.387211 33 H 5.718895 4.781806 6.787758 6.016543 6.917032 34 H 6.978607 6.316805 8.182761 7.624303 8.468880 35 H 6.199248 4.730605 7.145888 5.910326 7.024077 36 H 7.666260 6.397387 8.729704 7.633871 8.718012 37 H 6.498518 5.637148 7.608760 6.883563 7.779269 38 H 6.920269 5.145084 7.755588 6.216123 7.451831 39 H 8.770520 6.954165 9.648411 8.025159 9.319320 40 H 11.140768 10.190233 12.368421 11.516059 12.542579 41 H 11.187057 9.438278 12.113410 10.512166 11.808688 42 H 9.231447 8.412895 10.340197 9.614134 10.515652 43 H 2.935186 4.300490 4.264965 5.302333 5.289538 44 H 9.786373 8.143540 10.491218 8.971993 10.120426 45 H 1.084627 3.401055 2.132736 3.870826 3.385914 46 H 3.390418 1.083694 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870502 2.148193 3.404948 1.084142 2.154597 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229848 3.324484 0.000000 34 H 9.832352 2.600311 1.779572 0.000000 35 H 8.272726 3.058828 4.255722 4.717507 0.000000 36 H 10.003895 2.497818 4.736514 4.539449 1.776682 37 H 9.097551 2.479705 4.891966 4.857301 1.774825 38 H 8.616343 4.034446 2.553442 3.474544 3.463093 39 H 10.468853 4.281085 4.507415 4.623637 3.497841 40 H 13.900852 4.514715 6.141012 4.682636 6.493118 41 H 12.953331 5.773594 6.576038 6.170919 5.545554 42 H 11.793862 4.750610 3.640971 2.545055 6.731800 43 H 6.630683 5.161705 4.657618 5.256090 5.931002 44 H 11.101158 6.907145 4.770756 5.186336 7.115285 45 H 4.585070 6.837377 5.980124 7.034208 6.637998 46 H 4.601957 5.569601 4.236722 5.782605 3.917288 47 H 2.672987 8.953392 7.704766 9.042250 8.149809 48 H 2.675109 8.045867 6.467179 8.129136 6.150818 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967251 4.805642 0.000000 39 H 3.106235 4.656201 2.418276 0.000000 40 H 5.015861 6.213966 6.027258 4.947688 0.000000 41 H 4.496415 6.265197 4.757433 2.498573 4.295687 42 H 6.249185 7.040888 4.525799 5.268850 4.283321 43 H 6.834171 5.632803 6.630842 8.308555 9.340954 44 H 7.179362 8.307598 3.721488 4.599607 6.795823 45 H 7.954369 6.669031 7.476432 9.284419 11.194590 46 H 5.593479 5.068626 4.187218 5.924883 9.419237 47 H 9.702692 8.500475 8.802332 10.710313 13.280706 48 H 7.897205 7.324821 6.270277 7.989297 11.843363 41 42 43 44 45 41 H 0.000000 42 H 6.057124 0.000000 43 H 10.454117 7.573245 0.000000 44 H 5.576967 4.162660 9.346154 0.000000 45 H 11.632318 9.326066 2.300771 10.309526 0.000000 46 H 8.412646 7.795729 4.762619 7.313223 4.292191 47 H 13.167650 11.193247 4.724822 11.460981 2.458076 48 H 10.446751 9.977328 6.318523 8.879984 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483003 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832814 0.0629472 0.0598731 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09338 -24.86246 -24.84865 -19.27888 -14.55864 Alpha occ. eigenvalues -- -14.49532 -14.46515 -14.45730 -14.45598 -10.40860 Alpha occ. eigenvalues -- -10.40397 -10.39168 -10.38255 -10.38001 -10.36191 Alpha occ. eigenvalues -- -10.36034 -10.35529 -10.35241 -10.34661 -10.34582 Alpha occ. eigenvalues -- -10.33807 -10.33518 -10.33130 -10.32939 -10.32814 Alpha occ. eigenvalues -- -10.32566 -10.32483 -10.32454 -10.31849 -10.31849 Alpha occ. eigenvalues -- -10.29434 -8.11305 -6.06210 -6.05846 -6.05541 Alpha occ. eigenvalues -- -1.34861 -1.33918 -1.20383 -1.14551 -1.08630 Alpha occ. eigenvalues -- -1.02192 -1.01247 -0.98774 -0.98371 -0.96075 Alpha occ. eigenvalues -- -0.93240 -0.91526 -0.90296 -0.87755 -0.87081 Alpha occ. eigenvalues -- -0.86940 -0.84996 -0.83252 -0.77533 -0.75669 Alpha occ. eigenvalues -- -0.74050 -0.73937 -0.73697 -0.72578 -0.70631 Alpha occ. eigenvalues -- -0.69947 -0.68693 -0.66476 -0.65569 -0.64448 Alpha occ. eigenvalues -- -0.63926 -0.63477 -0.61732 -0.61328 -0.59500 Alpha occ. eigenvalues -- -0.59025 -0.58215 -0.57224 -0.56800 -0.56335 Alpha occ. eigenvalues -- -0.55878 -0.55094 -0.54429 -0.54069 -0.53478 Alpha occ. eigenvalues -- -0.52991 -0.52726 -0.52545 -0.52106 -0.51512 Alpha occ. eigenvalues -- -0.50530 -0.49476 -0.49144 -0.48297 -0.47931 Alpha occ. eigenvalues -- -0.46661 -0.46174 -0.45909 -0.45307 -0.45291 Alpha occ. eigenvalues -- -0.45002 -0.44851 -0.44456 -0.43832 -0.43486 Alpha occ. eigenvalues -- -0.41711 -0.41408 -0.38878 -0.38089 -0.37864 Alpha occ. eigenvalues -- -0.37591 -0.36513 -0.36023 -0.35608 -0.35045 Alpha occ. eigenvalues -- -0.34533 -0.32986 -0.30542 Alpha virt. eigenvalues -- -0.00137 0.03508 0.04767 0.05143 0.05891 Alpha virt. eigenvalues -- 0.06676 0.07779 0.11027 0.11207 0.11686 Alpha virt. eigenvalues -- 0.15054 0.15633 0.16910 0.17794 0.18262 Alpha virt. eigenvalues -- 0.19184 0.19615 0.20073 0.20670 0.21714 Alpha virt. eigenvalues -- 0.21867 0.22362 0.22517 0.22861 0.23927 Alpha virt. eigenvalues -- 0.24303 0.24451 0.24814 0.25559 0.25971 Alpha virt. eigenvalues -- 0.26188 0.26872 0.27471 0.28088 0.28380 Alpha virt. eigenvalues -- 0.28901 0.29274 0.29623 0.30839 0.31788 Alpha virt. eigenvalues -- 0.32403 0.32609 0.33159 0.34230 0.34784 Alpha virt. eigenvalues -- 0.36316 0.37221 0.37674 0.37813 0.39421 Alpha virt. eigenvalues -- 0.40319 0.40854 0.41735 0.42709 0.44049 Alpha virt. eigenvalues -- 0.44881 0.45411 0.46101 0.47663 0.48178 Alpha virt. eigenvalues -- 0.50810 0.51272 0.51650 0.52595 0.55763 Alpha virt. eigenvalues -- 0.56103 0.57357 0.57764 0.58305 0.59258 Alpha virt. eigenvalues -- 0.59396 0.59586 0.60031 0.60768 0.61669 Alpha virt. eigenvalues -- 0.61806 0.62334 0.62510 0.62691 0.63948 Alpha virt. eigenvalues -- 0.64148 0.65004 0.65142 0.65797 0.65938 Alpha virt. eigenvalues -- 0.66064 0.66595 0.67077 0.67412 0.68064 Alpha virt. eigenvalues -- 0.68679 0.68713 0.69434 0.69769 0.70628 Alpha virt. eigenvalues -- 0.71362 0.72411 0.72829 0.73265 0.73563 Alpha virt. eigenvalues -- 0.74028 0.74151 0.74437 0.74487 0.75573 Alpha virt. eigenvalues -- 0.76303 0.77603 0.78855 0.79525 0.80200 Alpha virt. eigenvalues -- 0.80814 0.81255 0.82282 0.82484 0.83582 Alpha virt. eigenvalues -- 0.84454 0.84919 0.85951 0.86285 0.86620 Alpha virt. eigenvalues -- 0.86869 0.87458 0.87586 0.88400 0.89067 Alpha virt. eigenvalues -- 0.89480 0.90264 0.90327 0.90776 0.91290 Alpha virt. eigenvalues -- 0.91803 0.92084 0.92643 0.93445 0.93980 Alpha virt. eigenvalues -- 0.94562 0.95180 0.95824 0.96003 0.96140 Alpha virt. eigenvalues -- 0.96700 0.97156 0.97730 0.98325 0.99024 Alpha virt. eigenvalues -- 0.99992 1.01179 1.01606 1.02504 1.03359 Alpha virt. eigenvalues -- 1.03461 1.04317 1.05881 1.05928 1.06475 Alpha virt. eigenvalues -- 1.07231 1.07626 1.08070 1.09592 1.10237 Alpha virt. eigenvalues -- 1.11659 1.12351 1.12850 1.14958 1.16469 Alpha virt. eigenvalues -- 1.17641 1.19356 1.20355 1.21076 1.21643 Alpha virt. eigenvalues -- 1.23052 1.23495 1.24378 1.24740 1.25644 Alpha virt. eigenvalues -- 1.26667 1.27303 1.28909 1.29583 1.30005 Alpha virt. eigenvalues -- 1.30811 1.30940 1.31776 1.33407 1.34865 Alpha virt. eigenvalues -- 1.35619 1.36603 1.37070 1.38984 1.39505 Alpha virt. eigenvalues -- 1.40078 1.40790 1.42473 1.43051 1.43883 Alpha virt. eigenvalues -- 1.44537 1.45164 1.45269 1.45856 1.46078 Alpha virt. eigenvalues -- 1.46375 1.46859 1.47593 1.48104 1.49314 Alpha virt. eigenvalues -- 1.50796 1.51128 1.51480 1.52389 1.53273 Alpha virt. eigenvalues -- 1.53965 1.55491 1.56371 1.57055 1.58262 Alpha virt. eigenvalues -- 1.59748 1.59973 1.60740 1.61432 1.62897 Alpha virt. eigenvalues -- 1.65142 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0.000004 0.000000 0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000102 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000002 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000088 -0.000000 -0.000000 0.000000 0.000000 43 H 0.478061 -0.000000 0.001870 -0.000008 -0.000001 0.000000 44 H -0.000000 0.501730 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001870 -0.000000 0.551126 -0.000121 -0.003865 0.000014 46 H -0.000008 -0.000000 -0.000121 0.512618 0.000012 -0.003666 47 H -0.000001 0.000000 -0.003865 0.000012 0.521395 -0.000122 48 H 0.000000 0.000000 0.000014 -0.003666 -0.000122 0.519971 Mulliken charges: 1 1 S 0.265501 2 F -0.308853 3 F -0.298855 4 O -0.579534 5 N -0.276304 6 N -0.441998 7 N -0.321218 8 N -0.487801 9 N -0.488076 10 C 0.246121 11 C -0.131282 12 C -0.102932 13 C -0.006826 14 C -0.357675 15 C 0.046721 16 C 0.334965 17 C -0.145461 18 C 0.249882 19 C -0.243534 20 C -0.188416 21 C 0.260925 22 C -0.382362 23 C 0.372972 24 C 0.069190 25 C 0.206897 26 C -0.154654 27 C -0.146099 28 C -0.119533 29 C -0.114967 30 C 0.053365 31 C 0.255842 32 H 0.140497 33 H 0.186262 34 H 0.163449 35 H 0.164893 36 H 0.132189 37 H 0.133573 38 H 0.346880 39 H 0.158081 40 H 0.172846 41 H 0.159945 42 H 0.185611 43 H 0.185291 44 H 0.167559 45 H 0.139406 46 H 0.168558 47 H 0.163858 48 H 0.165102 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.265501 2 F -0.308853 3 F -0.298855 4 O -0.232654 5 N -0.276304 6 N -0.441998 7 N -0.321218 8 N -0.487801 9 N -0.488076 10 C 0.246121 11 C 0.009215 12 C 0.246780 13 C -0.006826 14 C 0.072980 15 C 0.046721 16 C 0.334965 17 C 0.012620 18 C 0.249882 19 C -0.070688 20 C -0.028471 21 C 0.446537 22 C -0.197071 23 C 0.372972 24 C 0.069190 25 C 0.374456 26 C -0.015248 27 C 0.022460 28 C 0.044324 29 C 0.050135 30 C 0.053365 31 C 0.255842 Electronic spatial extent (au): = 17270.5890 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4373 Y= -2.8729 Z= 4.2294 Tot= 6.7699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.8305 YY= -189.0819 ZZ= -167.4633 XY= -4.8975 XZ= 23.7206 YZ= -5.7032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7053 YY= 11.0433 ZZ= 32.6620 XY= -4.8975 XZ= 23.7206 YZ= -5.7032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -534.0077 YYY= 16.8858 ZZZ= -45.7689 XYY= 9.2349 XXY= -139.8693 XXZ= 198.8707 XZZ= -30.0681 YZZ= 16.2244 YYZ= -36.0926 XYZ= 19.8353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24735.8764 YYYY= -2839.2882 ZZZZ= -1938.0477 XXXY= -627.1789 XXXZ= 1486.8448 YYYX= 368.6047 YYYZ= 97.2316 ZZZX= 30.7913 ZZZY= 181.7493 XXYY= -3832.7968 XXZZ= -3363.1617 YYZZ= -790.4408 XXYZ= 86.6415 YYXZ= 53.4113 ZZXY= -24.1371 N-N= 3.105034490110D+03 E-N=-1.041071915011D+04 KE= 1.781663897078D+03 KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jun 20 05:55:38 2023. Job cpu time: 2 days 9 hours 53 minutes 29.0 seconds. Elapsed time: 0 days 14 hours 29 minutes 19.8 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1